Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/9104473/Gau-2503.inp" -scrdir="/scratch/9104473/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 2508. 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 8-Mar-2018 ****************************************** %mem=48gb %nprocshared=16 Will use up to 16 processors via shared memory. %chk=c5t-oh-avtz-r13.chk ------------------------------------------- # opt freq int=ultrafine wb97xd/aug-cc-pvtz ------------------------------------------- 1/14=-1,18=20,19=15,26=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=1,74=-58,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=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; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----- Titel ----- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 1 -2.21221 -0.5779 1.67733 6 -1.17885 -0.83354 1.42736 1 -0.51532 -0.30679 2.11975 1 -1.0435 -1.91099 1.57349 6 -0.88223 -0.47532 -0.02901 6 0.57895 -0.72769 -0.44723 1 0.76046 -1.79772 -0.27865 1 0.68014 -0.55527 -1.52667 6 1.68484 0.08175 0.26027 1 1.49593 0.09885 1.34523 6 3.05987 -0.53512 0.02017 1 3.12322 -1.53704 0.46046 1 3.83309 0.09418 0.47227 1 3.26606 -0.60848 -1.05425 6 -1.85882 -1.14968 -0.9917 1 -2.89169 -0.90502 -0.72841 1 -1.73534 -2.23707 -0.93915 1 -1.67276 -0.83136 -2.02292 8 -1.04814 1.01311 -0.17907 8 -2.26132 1.4476 0.10929 8 1.7609 1.42505 -0.22579 1 0.87786 1.82614 -0.17304 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0935 estimate D2E/DX2 ! ! R2 R(2,3) 1.0941 estimate D2E/DX2 ! ! R3 R(2,4) 1.0957 estimate D2E/DX2 ! ! R4 R(2,5) 1.5288 estimate D2E/DX2 ! ! R5 R(5,6) 1.5407 estimate D2E/DX2 ! ! R6 R(5,15) 1.5282 estimate D2E/DX2 ! ! R7 R(5,19) 1.5051 estimate D2E/DX2 ! ! R8 R(6,7) 1.0983 estimate D2E/DX2 ! ! R9 R(6,8) 1.0978 estimate D2E/DX2 ! ! R10 R(6,9) 1.5423 estimate D2E/DX2 ! ! R11 R(9,10) 1.1014 estimate D2E/DX2 ! ! R12 R(9,11) 1.5261 estimate D2E/DX2 ! ! R13 R(9,21) 1.4306 estimate D2E/DX2 ! ! R14 R(11,12) 1.0962 estimate D2E/DX2 ! ! R15 R(11,13) 1.0947 estimate D2E/DX2 ! ! R16 R(11,14) 1.0965 estimate D2E/DX2 ! ! R17 R(15,16) 1.0936 estimate D2E/DX2 ! ! R18 R(15,17) 1.0956 estimate D2E/DX2 ! ! R19 R(15,18) 1.0952 estimate D2E/DX2 ! ! R20 R(19,20) 1.3205 estimate D2E/DX2 ! ! R21 R(21,22) 0.9713 estimate D2E/DX2 ! ! A1 A(1,2,3) 108.4142 estimate D2E/DX2 ! ! A2 A(1,2,4) 108.4295 estimate D2E/DX2 ! ! A3 A(1,2,5) 110.2642 estimate D2E/DX2 ! ! A4 A(3,2,4) 108.3064 estimate D2E/DX2 ! ! A5 A(3,2,5) 111.8614 estimate D2E/DX2 ! ! A6 A(4,2,5) 109.4803 estimate D2E/DX2 ! ! A7 A(2,5,6) 113.8425 estimate D2E/DX2 ! ! A8 A(2,5,15) 111.8836 estimate D2E/DX2 ! ! A9 A(2,5,19) 107.776 estimate D2E/DX2 ! ! A10 A(6,5,15) 111.2722 estimate D2E/DX2 ! ! A11 A(6,5,19) 103.8548 estimate D2E/DX2 ! ! A12 A(15,5,19) 107.6459 estimate D2E/DX2 ! ! A13 A(5,6,7) 105.9412 estimate D2E/DX2 ! ! A14 A(5,6,8) 109.1847 estimate D2E/DX2 ! ! A15 A(5,6,9) 118.0048 estimate D2E/DX2 ! ! A16 A(7,6,8) 106.7801 estimate D2E/DX2 ! ! A17 A(7,6,9) 108.8073 estimate D2E/DX2 ! ! A18 A(8,6,9) 107.6102 estimate D2E/DX2 ! ! A19 A(6,9,10) 109.6969 estimate D2E/DX2 ! ! A20 A(6,9,11) 111.2079 estimate D2E/DX2 ! ! A21 A(6,9,21) 112.0282 estimate D2E/DX2 ! ! A22 A(10,9,11) 108.409 estimate D2E/DX2 ! ! A23 A(10,9,21) 109.2223 estimate D2E/DX2 ! ! A24 A(11,9,21) 106.1528 estimate D2E/DX2 ! ! A25 A(9,11,12) 110.9974 estimate D2E/DX2 ! ! A26 A(9,11,13) 109.8217 estimate D2E/DX2 ! ! A27 A(9,11,14) 110.5269 estimate D2E/DX2 ! ! A28 A(12,11,13) 108.586 estimate D2E/DX2 ! ! A29 A(12,11,14) 108.7559 estimate D2E/DX2 ! ! A30 A(13,11,14) 108.079 estimate D2E/DX2 ! ! A31 A(5,15,16) 110.6816 estimate D2E/DX2 ! ! A32 A(5,15,17) 109.6165 estimate D2E/DX2 ! ! A33 A(5,15,18) 110.8761 estimate D2E/DX2 ! ! A34 A(16,15,17) 108.4771 estimate D2E/DX2 ! ! A35 A(16,15,18) 108.7922 estimate D2E/DX2 ! ! A36 A(17,15,18) 108.3303 estimate D2E/DX2 ! ! A37 A(5,19,20) 113.8833 estimate D2E/DX2 ! ! A38 A(9,21,22) 108.7215 estimate D2E/DX2 ! ! D1 D(1,2,5,6) 176.6997 estimate D2E/DX2 ! ! D2 D(1,2,5,15) -56.0743 estimate D2E/DX2 ! ! D3 D(1,2,5,19) 62.0785 estimate D2E/DX2 ! ! D4 D(3,2,5,6) 55.9727 estimate D2E/DX2 ! ! D5 D(3,2,5,15) -176.8013 estimate D2E/DX2 ! ! D6 D(3,2,5,19) -58.6484 estimate D2E/DX2 ! ! D7 D(4,2,5,6) -64.0874 estimate D2E/DX2 ! ! D8 D(4,2,5,15) 63.1386 estimate D2E/DX2 ! ! D9 D(4,2,5,19) -178.7086 estimate D2E/DX2 ! ! D10 D(2,5,6,7) 58.9639 estimate D2E/DX2 ! ! D11 D(2,5,6,8) 173.6271 estimate D2E/DX2 ! ! D12 D(2,5,6,9) -63.1531 estimate D2E/DX2 ! ! D13 D(15,5,6,7) -68.5786 estimate D2E/DX2 ! ! D14 D(15,5,6,8) 46.0847 estimate D2E/DX2 ! ! D15 D(15,5,6,9) 169.3044 estimate D2E/DX2 ! ! D16 D(19,5,6,7) 175.8862 estimate D2E/DX2 ! ! D17 D(19,5,6,8) -69.4505 estimate D2E/DX2 ! ! D18 D(19,5,6,9) 53.7692 estimate D2E/DX2 ! ! D19 D(2,5,15,16) 55.4934 estimate D2E/DX2 ! ! D20 D(2,5,15,17) -64.1218 estimate D2E/DX2 ! ! D21 D(2,5,15,18) 176.3233 estimate D2E/DX2 ! ! D22 D(6,5,15,16) -175.9096 estimate D2E/DX2 ! ! D23 D(6,5,15,17) 64.4753 estimate D2E/DX2 ! ! D24 D(6,5,15,18) -55.0797 estimate D2E/DX2 ! ! D25 D(19,5,15,16) -62.737 estimate D2E/DX2 ! ! D26 D(19,5,15,17) 177.6479 estimate D2E/DX2 ! ! D27 D(19,5,15,18) 58.0929 estimate D2E/DX2 ! ! D28 D(2,5,19,20) -60.1953 estimate D2E/DX2 ! ! D29 D(6,5,19,20) 178.7214 estimate D2E/DX2 ! ! D30 D(15,5,19,20) 60.6497 estimate D2E/DX2 ! ! D31 D(5,6,9,10) 44.6981 estimate D2E/DX2 ! ! D32 D(5,6,9,11) 164.6124 estimate D2E/DX2 ! ! D33 D(5,6,9,21) -76.7735 estimate D2E/DX2 ! ! D34 D(7,6,9,10) -75.9485 estimate D2E/DX2 ! ! D35 D(7,6,9,11) 43.9658 estimate D2E/DX2 ! ! D36 D(7,6,9,21) 162.5799 estimate D2E/DX2 ! ! D37 D(8,6,9,10) 168.7057 estimate D2E/DX2 ! ! D38 D(8,6,9,11) -71.38 estimate D2E/DX2 ! ! D39 D(8,6,9,21) 47.234 estimate D2E/DX2 ! ! D40 D(6,9,11,12) -63.8483 estimate D2E/DX2 ! ! D41 D(6,9,11,13) 176.0694 estimate D2E/DX2 ! ! D42 D(6,9,11,14) 56.913 estimate D2E/DX2 ! ! D43 D(10,9,11,12) 56.8273 estimate D2E/DX2 ! ! D44 D(10,9,11,13) -63.255 estimate D2E/DX2 ! ! D45 D(10,9,11,14) 177.5886 estimate D2E/DX2 ! ! D46 D(21,9,11,12) 174.063 estimate D2E/DX2 ! ! D47 D(21,9,11,13) 53.9807 estimate D2E/DX2 ! ! D48 D(21,9,11,14) -65.1757 estimate D2E/DX2 ! ! D49 D(6,9,21,22) 52.815 estimate D2E/DX2 ! ! D50 D(10,9,21,22) -68.9292 estimate D2E/DX2 ! ! D51 D(11,9,21,22) 174.38 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 120 maximum allowed number of steps= 132. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.212214 -0.577896 1.677333 2 6 0 -1.178850 -0.833536 1.427357 3 1 0 -0.515323 -0.306791 2.119748 4 1 0 -1.043503 -1.910994 1.573488 5 6 0 -0.882226 -0.475320 -0.029006 6 6 0 0.578948 -0.727688 -0.447233 7 1 0 0.760456 -1.797717 -0.278649 8 1 0 0.680139 -0.555274 -1.526669 9 6 0 1.684839 0.081745 0.260273 10 1 0 1.495932 0.098849 1.345227 11 6 0 3.059868 -0.535119 0.020174 12 1 0 3.123219 -1.537036 0.460457 13 1 0 3.833091 0.094179 0.472271 14 1 0 3.266057 -0.608482 -1.054246 15 6 0 -1.858823 -1.149679 -0.991702 16 1 0 -2.891687 -0.905019 -0.728408 17 1 0 -1.735342 -2.237074 -0.939146 18 1 0 -1.672757 -0.831359 -2.022920 19 8 0 -1.048136 1.013110 -0.179073 20 8 0 -2.261320 1.447601 0.109290 21 8 0 1.760898 1.425045 -0.225794 22 1 0 0.877856 1.826141 -0.173041 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.093472 0.000000 3 H 1.774449 1.094136 0.000000 4 H 1.775900 1.095714 1.775061 0.000000 5 C 2.165868 1.528822 2.186359 2.157581 0.000000 6 C 3.510955 2.571992 2.822052 2.848837 1.540660 7 H 3.761728 2.756993 3.098835 2.587955 2.123549 8 H 4.316462 3.501363 3.845417 3.797353 2.165727 9 C 4.198834 3.224987 2.906771 3.624830 2.642693 10 H 3.783996 2.833822 2.193074 3.246583 2.806033 11 C 5.526559 4.476153 4.152389 4.598203 3.942854 12 H 5.555860 4.465155 4.183986 4.329002 4.172578 13 H 6.200772 5.185788 4.667297 5.386517 4.775963 14 H 6.121594 5.095704 4.946119 5.212852 4.275173 15 C 2.752375 2.532618 3.492359 2.797239 1.528164 16 H 2.521167 2.754314 3.757256 3.118733 2.170654 17 H 3.134684 2.807123 3.817233 2.626461 2.158689 18 H 3.747950 3.485450 4.333189 3.807325 2.174258 19 O 2.707881 2.451082 2.703813 3.409087 1.505148 20 O 2.561993 2.848268 3.188783 3.860973 2.370369 21 O 4.839347 4.059090 3.698919 4.715001 3.261321 22 H 4.330336 3.723600 3.427423 4.550622 2.900924 6 7 8 9 10 6 C 0.000000 7 H 1.098330 0.000000 8 H 1.097792 1.762858 0.000000 9 C 1.542317 2.162706 2.146713 0.000000 10 H 2.176450 2.602856 3.056335 1.101410 0.000000 11 C 2.531900 2.640217 2.838352 1.526065 2.145595 12 H 2.819975 2.489354 3.298661 2.174733 2.471235 13 H 3.480000 3.685680 3.789282 2.158723 2.494872 14 H 2.757395 2.879907 2.629256 2.169014 3.064495 15 C 2.533229 2.790882 2.661923 3.954919 4.274861 16 H 3.486519 3.786468 3.676613 4.784954 4.955695 17 H 2.806450 2.618835 3.001364 4.302693 4.595218 18 H 2.750220 3.145927 2.420456 4.161752 4.717021 19 O 2.397851 3.343900 2.694954 2.920551 3.103489 20 O 3.620597 4.451260 3.916638 4.178580 4.178949 21 O 2.465827 3.374889 2.604223 1.430560 2.072947 22 H 2.585840 3.627297 2.746368 1.970254 2.381322 11 12 13 14 15 11 C 0.000000 12 H 1.096221 0.000000 13 H 1.094660 1.779022 0.000000 14 H 1.096483 1.782397 1.773560 0.000000 15 C 5.059160 5.203802 6.007353 5.153756 0.000000 16 H 6.009843 6.163760 6.903815 6.173485 1.093613 17 H 5.177932 5.104366 6.199539 5.261136 1.095645 18 H 5.163306 5.446699 6.115305 5.037845 1.095152 19 O 4.394589 4.930765 5.009497 4.691242 2.448517 20 O 5.679275 6.166412 6.253427 6.011089 2.849570 21 O 2.364332 3.331784 2.559782 2.662155 4.507571 22 H 3.220878 4.093157 3.485618 3.522416 4.124939 16 17 18 19 20 16 H 0.000000 17 H 1.776489 0.000000 18 H 1.779600 1.776096 0.000000 19 O 2.716554 3.407882 2.681788 0.000000 20 O 2.575640 3.866872 3.175907 1.320512 0.000000 21 O 5.227654 5.113089 4.484530 2.839462 4.036215 22 H 4.687976 4.891363 4.121891 2.090574 3.174497 21 22 21 O 0.000000 22 H 0.971300 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 1 0 -2.212214 -0.577896 1.677333 2 6 0 -1.178850 -0.833536 1.427357 3 1 0 -0.515323 -0.306791 2.119748 4 1 0 -1.043503 -1.910994 1.573488 5 6 0 -0.882226 -0.475320 -0.029006 6 6 0 0.578948 -0.727688 -0.447233 7 1 0 0.760456 -1.797717 -0.278649 8 1 0 0.680139 -0.555274 -1.526669 9 6 0 1.684839 0.081745 0.260273 10 1 0 1.495932 0.098849 1.345227 11 6 0 3.059868 -0.535119 0.020174 12 1 0 3.123219 -1.537036 0.460457 13 1 0 3.833091 0.094179 0.472271 14 1 0 3.266057 -0.608482 -1.054246 15 6 0 -1.858823 -1.149679 -0.991702 16 1 0 -2.891687 -0.905019 -0.728408 17 1 0 -1.735342 -2.237074 -0.939146 18 1 0 -1.672757 -0.831359 -2.022920 19 8 0 -1.048136 1.013110 -0.179073 20 8 0 -2.261320 1.447601 0.109290 21 8 0 1.760898 1.425045 -0.225794 22 1 0 0.877856 1.826141 -0.173041 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5129694 1.0332587 0.8932553 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 503.8695521539 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 = 503.8549178860 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.96D-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) = -462.049634587 A.U. after 19 cycles NFock= 19 Conv=0.48D-08 -V/T= 2.0066 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 ********************************************************************** 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 -- -19.37626 -19.33201 -19.24512 -10.37750 -10.34657 Alpha occ. eigenvalues -- -10.30259 -10.29601 -10.29518 -10.27847 -1.29708 Alpha occ. eigenvalues -- -1.11722 -0.99856 -0.90045 -0.86536 -0.81172 Alpha occ. eigenvalues -- -0.79710 -0.69661 -0.67774 -0.61547 -0.60736 Alpha occ. eigenvalues -- -0.59622 -0.58786 -0.54682 -0.52634 -0.52135 Alpha occ. eigenvalues -- -0.49963 -0.49290 -0.48632 -0.47015 -0.46818 Alpha occ. eigenvalues -- -0.45980 -0.44334 -0.43556 -0.40732 -0.37579 Alpha occ. eigenvalues -- -0.37405 -0.35605 Alpha virt. eigenvalues -- 0.02625 0.03411 0.03580 0.04261 0.05218 Alpha virt. eigenvalues -- 0.05265 0.05747 0.06054 0.06394 0.07438 Alpha virt. eigenvalues -- 0.07730 0.08008 0.09647 0.10545 0.10665 Alpha virt. eigenvalues -- 0.10961 0.11158 0.11491 0.11755 0.12651 Alpha virt. eigenvalues -- 0.12724 0.13415 0.13816 0.14280 0.14405 Alpha virt. eigenvalues -- 0.14736 0.15130 0.15257 0.15959 0.16788 Alpha virt. eigenvalues -- 0.17132 0.17323 0.17475 0.18247 0.18804 Alpha virt. eigenvalues -- 0.19498 0.19767 0.20363 0.20641 0.21458 Alpha virt. eigenvalues -- 0.21868 0.22447 0.23430 0.23553 0.23635 Alpha virt. eigenvalues -- 0.24214 0.24423 0.24591 0.25175 0.26123 Alpha virt. eigenvalues -- 0.26739 0.27070 0.27961 0.28130 0.28507 Alpha virt. eigenvalues -- 0.29622 0.29783 0.30300 0.30532 0.30912 Alpha virt. eigenvalues -- 0.31312 0.31990 0.32610 0.32941 0.33754 Alpha virt. eigenvalues -- 0.33949 0.34426 0.34637 0.35211 0.35332 Alpha virt. eigenvalues -- 0.35810 0.36423 0.36655 0.37083 0.37668 Alpha virt. eigenvalues -- 0.38090 0.38702 0.38832 0.38969 0.39857 Alpha virt. eigenvalues -- 0.40322 0.40475 0.40945 0.41222 0.41706 Alpha virt. eigenvalues -- 0.42193 0.42534 0.43001 0.43476 0.43701 Alpha virt. eigenvalues -- 0.43881 0.44545 0.44841 0.45381 0.45801 Alpha virt. eigenvalues -- 0.46696 0.47006 0.47928 0.48179 0.48380 Alpha virt. eigenvalues -- 0.48895 0.49167 0.49602 0.50067 0.50836 Alpha virt. eigenvalues -- 0.51529 0.51843 0.52336 0.52548 0.52874 Alpha virt. eigenvalues -- 0.54036 0.54617 0.54893 0.55478 0.56722 Alpha virt. eigenvalues -- 0.56928 0.57174 0.57316 0.57907 0.59447 Alpha virt. eigenvalues -- 0.59911 0.60231 0.60367 0.61365 0.62319 Alpha virt. eigenvalues -- 0.62729 0.63178 0.63212 0.64205 0.64622 Alpha virt. eigenvalues -- 0.64932 0.65708 0.66350 0.67493 0.67872 Alpha virt. eigenvalues -- 0.68682 0.69090 0.69504 0.70623 0.71576 Alpha virt. eigenvalues -- 0.72691 0.73087 0.73750 0.74219 0.74563 Alpha virt. eigenvalues -- 0.75249 0.75791 0.76822 0.77141 0.77479 Alpha virt. eigenvalues -- 0.78623 0.79007 0.79303 0.80100 0.80614 Alpha virt. eigenvalues -- 0.80971 0.81081 0.81681 0.82156 0.83000 Alpha virt. eigenvalues -- 0.83735 0.84292 0.84661 0.85011 0.85750 Alpha virt. eigenvalues -- 0.86207 0.87391 0.88543 0.88809 0.89043 Alpha virt. eigenvalues -- 0.89726 0.89912 0.90831 0.91350 0.91653 Alpha virt. eigenvalues -- 0.92400 0.92961 0.93225 0.93570 0.94591 Alpha virt. eigenvalues -- 0.94720 0.95534 0.96645 0.96944 0.97725 Alpha virt. eigenvalues -- 0.98143 0.99045 0.99652 0.99962 1.00347 Alpha virt. eigenvalues -- 1.01602 1.02091 1.02491 1.03200 1.04060 Alpha virt. eigenvalues -- 1.04911 1.05171 1.05573 1.06768 1.07294 Alpha virt. eigenvalues -- 1.08117 1.08406 1.08858 1.09587 1.10408 Alpha virt. eigenvalues -- 1.10972 1.11574 1.12011 1.12621 1.13724 Alpha virt. eigenvalues -- 1.14583 1.14764 1.15201 1.16559 1.17172 Alpha virt. eigenvalues -- 1.17642 1.17776 1.18581 1.18716 1.20258 Alpha virt. eigenvalues -- 1.20799 1.21133 1.21840 1.22519 1.24248 Alpha virt. eigenvalues -- 1.24532 1.25351 1.26378 1.27451 1.27520 Alpha virt. eigenvalues -- 1.28601 1.28952 1.30017 1.31381 1.32102 Alpha virt. eigenvalues -- 1.32659 1.33534 1.33914 1.34556 1.35003 Alpha virt. eigenvalues -- 1.35238 1.36234 1.37043 1.37626 1.38811 Alpha virt. eigenvalues -- 1.39721 1.40063 1.40908 1.41513 1.42496 Alpha virt. eigenvalues -- 1.43562 1.43766 1.44372 1.44808 1.45402 Alpha virt. eigenvalues -- 1.45680 1.46981 1.47901 1.48271 1.48714 Alpha virt. eigenvalues -- 1.49712 1.50343 1.51029 1.51959 1.52373 Alpha virt. eigenvalues -- 1.52599 1.54544 1.54866 1.55190 1.56116 Alpha virt. eigenvalues -- 1.56626 1.56795 1.57700 1.58055 1.58809 Alpha virt. eigenvalues -- 1.59136 1.60039 1.60109 1.61395 1.62019 Alpha virt. eigenvalues -- 1.62693 1.63422 1.64028 1.64431 1.65330 Alpha virt. eigenvalues -- 1.66626 1.66660 1.68147 1.68834 1.69488 Alpha virt. eigenvalues -- 1.69948 1.70509 1.71542 1.71870 1.72133 Alpha virt. eigenvalues -- 1.74086 1.74237 1.74987 1.75624 1.75948 Alpha virt. eigenvalues -- 1.76584 1.77490 1.77704 1.79152 1.80028 Alpha virt. eigenvalues -- 1.81161 1.81676 1.82158 1.82451 1.83471 Alpha virt. eigenvalues -- 1.84759 1.86051 1.86346 1.86851 1.87506 Alpha virt. eigenvalues -- 1.88591 1.88934 1.89890 1.91246 1.92686 Alpha virt. eigenvalues -- 1.93211 1.93648 1.94563 1.95084 1.96929 Alpha virt. eigenvalues -- 1.98223 1.99484 1.99744 1.99891 2.01034 Alpha virt. eigenvalues -- 2.01598 2.03394 2.03971 2.05407 2.05764 Alpha virt. eigenvalues -- 2.07087 2.07689 2.08292 2.09569 2.10174 Alpha virt. eigenvalues -- 2.10280 2.11847 2.12798 2.13685 2.14594 Alpha virt. eigenvalues -- 2.16411 2.17668 2.18220 2.18847 2.19042 Alpha virt. eigenvalues -- 2.20337 2.21581 2.21947 2.23647 2.24976 Alpha virt. eigenvalues -- 2.26136 2.26651 2.27080 2.27225 2.28470 Alpha virt. eigenvalues -- 2.29485 2.30788 2.32734 2.33045 2.33638 Alpha virt. eigenvalues -- 2.34869 2.35492 2.37703 2.39043 2.41102 Alpha virt. eigenvalues -- 2.42082 2.43250 2.44448 2.46047 2.47265 Alpha virt. eigenvalues -- 2.49459 2.51518 2.53043 2.54762 2.55949 Alpha virt. eigenvalues -- 2.56950 2.57523 2.58575 2.59341 2.60344 Alpha virt. eigenvalues -- 2.62979 2.65915 2.66436 2.68809 2.69817 Alpha virt. eigenvalues -- 2.70992 2.72914 2.74031 2.78782 2.79582 Alpha virt. eigenvalues -- 2.81408 2.83392 2.85820 2.87390 2.89489 Alpha virt. eigenvalues -- 2.92198 2.92836 2.96500 2.96809 2.97701 Alpha virt. eigenvalues -- 3.00339 3.00975 3.04718 3.06287 3.07361 Alpha virt. eigenvalues -- 3.09306 3.10437 3.12218 3.18433 3.21068 Alpha virt. eigenvalues -- 3.22338 3.24994 3.25672 3.26593 3.28454 Alpha virt. eigenvalues -- 3.30693 3.32590 3.33327 3.35449 3.35915 Alpha virt. eigenvalues -- 3.37518 3.39337 3.39826 3.41088 3.41549 Alpha virt. eigenvalues -- 3.42608 3.44828 3.46354 3.47024 3.48205 Alpha virt. eigenvalues -- 3.49603 3.50238 3.51298 3.51667 3.53348 Alpha virt. eigenvalues -- 3.53807 3.55413 3.56384 3.56705 3.57600 Alpha virt. eigenvalues -- 3.58273 3.59886 3.59990 3.61058 3.62111 Alpha virt. eigenvalues -- 3.62677 3.65453 3.66756 3.67745 3.68403 Alpha virt. eigenvalues -- 3.69181 3.70123 3.71709 3.72877 3.73851 Alpha virt. eigenvalues -- 3.74546 3.75530 3.76451 3.77286 3.79276 Alpha virt. eigenvalues -- 3.80120 3.81259 3.81942 3.82567 3.84398 Alpha virt. eigenvalues -- 3.86247 3.86896 3.87643 3.88301 3.90237 Alpha virt. eigenvalues -- 3.91912 3.92007 3.92845 3.93550 3.95898 Alpha virt. eigenvalues -- 3.97052 3.98024 3.99129 4.01391 4.02294 Alpha virt. eigenvalues -- 4.03022 4.04429 4.04932 4.05633 4.06398 Alpha virt. eigenvalues -- 4.08062 4.09138 4.09362 4.10537 4.11712 Alpha virt. eigenvalues -- 4.12606 4.13357 4.14713 4.16119 4.16967 Alpha virt. eigenvalues -- 4.17684 4.19079 4.21693 4.23767 4.24614 Alpha virt. eigenvalues -- 4.25913 4.26916 4.28454 4.31670 4.33698 Alpha virt. eigenvalues -- 4.33991 4.35052 4.37133 4.38575 4.39720 Alpha virt. eigenvalues -- 4.40676 4.41304 4.43377 4.44724 4.46827 Alpha virt. eigenvalues -- 4.49391 4.49972 4.50409 4.51301 4.52270 Alpha virt. eigenvalues -- 4.54448 4.55305 4.56585 4.57784 4.59964 Alpha virt. eigenvalues -- 4.60938 4.61287 4.62055 4.62750 4.64300 Alpha virt. eigenvalues -- 4.66544 4.66913 4.68428 4.69726 4.70185 Alpha virt. eigenvalues -- 4.72398 4.73323 4.74918 4.77014 4.77330 Alpha virt. eigenvalues -- 4.79056 4.81858 4.83224 4.84362 4.86936 Alpha virt. eigenvalues -- 4.88831 4.90797 4.91085 4.92584 4.93837 Alpha virt. eigenvalues -- 4.94759 4.96608 4.98535 4.99226 4.99947 Alpha virt. eigenvalues -- 5.01044 5.02438 5.06000 5.06343 5.07909 Alpha virt. eigenvalues -- 5.09350 5.10312 5.11962 5.12991 5.15350 Alpha virt. eigenvalues -- 5.15991 5.16622 5.18862 5.19747 5.21806 Alpha virt. eigenvalues -- 5.22144 5.23395 5.24954 5.25717 5.26818 Alpha virt. eigenvalues -- 5.28021 5.30238 5.31992 5.32611 5.33599 Alpha virt. eigenvalues -- 5.34491 5.37252 5.38541 5.41720 5.43394 Alpha virt. eigenvalues -- 5.46833 5.48853 5.50488 5.51782 5.52492 Alpha virt. eigenvalues -- 5.53748 5.56796 5.57296 5.58909 5.63256 Alpha virt. eigenvalues -- 5.65171 5.68712 5.70933 5.73729 5.79435 Alpha virt. eigenvalues -- 5.80412 5.80996 5.84704 5.86748 5.86959 Alpha virt. eigenvalues -- 5.88279 5.91338 5.93324 5.94875 5.96295 Alpha virt. eigenvalues -- 5.98050 6.01007 6.02764 6.04191 6.07670 Alpha virt. eigenvalues -- 6.09782 6.13157 6.25653 6.27257 6.28876 Alpha virt. eigenvalues -- 6.32923 6.39752 6.43534 6.45073 6.47642 Alpha virt. eigenvalues -- 6.50777 6.55776 6.57696 6.59010 6.60672 Alpha virt. eigenvalues -- 6.61646 6.64761 6.66358 6.67413 6.68470 Alpha virt. eigenvalues -- 6.72389 6.74027 6.77229 6.81010 6.82289 Alpha virt. eigenvalues -- 6.84385 6.92480 6.98922 7.03066 7.03894 Alpha virt. eigenvalues -- 7.11326 7.14670 7.17122 7.19268 7.21710 Alpha virt. eigenvalues -- 7.30253 7.33488 7.35785 7.39530 7.46397 Alpha virt. eigenvalues -- 7.48089 7.71682 7.81594 7.95449 7.98081 Alpha virt. eigenvalues -- 8.26266 8.36575 13.47505 15.45575 16.06591 Alpha virt. eigenvalues -- 17.28060 17.57688 17.61300 17.91493 18.27470 Alpha virt. eigenvalues -- 19.48845 Beta occ. eigenvalues -- -19.36764 -19.31487 -19.24511 -10.37782 -10.34658 Beta occ. eigenvalues -- -10.30260 -10.29583 -10.29501 -10.27847 -1.26819 Beta occ. eigenvalues -- -1.11707 -0.97542 -0.88389 -0.86186 -0.81064 Beta occ. eigenvalues -- -0.79622 -0.69486 -0.67000 -0.61055 -0.60133 Beta occ. eigenvalues -- -0.58296 -0.55296 -0.54131 -0.51866 -0.51206 Beta occ. eigenvalues -- -0.49585 -0.48920 -0.47206 -0.47002 -0.46783 Beta occ. eigenvalues -- -0.45519 -0.43839 -0.42878 -0.40523 -0.36264 Beta occ. eigenvalues -- -0.35032 Beta virt. eigenvalues -- -0.04114 0.02632 0.03429 0.03603 0.04273 Beta virt. eigenvalues -- 0.05250 0.05270 0.05766 0.06086 0.06374 Beta virt. eigenvalues -- 0.07482 0.07733 0.08023 0.09664 0.10583 Beta virt. eigenvalues -- 0.10875 0.10980 0.11238 0.11513 0.11767 Beta virt. eigenvalues -- 0.12679 0.12797 0.13462 0.13921 0.14351 Beta virt. eigenvalues -- 0.14422 0.14819 0.15178 0.15276 0.15977 Beta virt. eigenvalues -- 0.16889 0.17223 0.17459 0.17699 0.18328 Beta virt. eigenvalues -- 0.18900 0.19522 0.19823 0.20514 0.20686 Beta virt. eigenvalues -- 0.21799 0.21994 0.22580 0.23454 0.23631 Beta virt. eigenvalues -- 0.23822 0.24266 0.24601 0.24779 0.25271 Beta virt. eigenvalues -- 0.26250 0.26813 0.27149 0.28078 0.28216 Beta virt. eigenvalues -- 0.28629 0.29714 0.29893 0.30396 0.30593 Beta virt. eigenvalues -- 0.30980 0.31402 0.32024 0.32606 0.32971 Beta virt. eigenvalues -- 0.33801 0.33979 0.34440 0.34671 0.35211 Beta virt. eigenvalues -- 0.35383 0.35818 0.36456 0.36692 0.37111 Beta virt. eigenvalues -- 0.37706 0.38110 0.38717 0.38882 0.38980 Beta virt. eigenvalues -- 0.39888 0.40353 0.40491 0.40945 0.41301 Beta virt. eigenvalues -- 0.41709 0.42217 0.42559 0.43042 0.43501 Beta virt. eigenvalues -- 0.43750 0.43920 0.44585 0.44856 0.45413 Beta virt. eigenvalues -- 0.45819 0.46718 0.47044 0.47938 0.48249 Beta virt. eigenvalues -- 0.48397 0.48910 0.49185 0.49612 0.50091 Beta virt. eigenvalues -- 0.50871 0.51553 0.51890 0.52339 0.52559 Beta virt. eigenvalues -- 0.52896 0.54041 0.54628 0.54938 0.55553 Beta virt. eigenvalues -- 0.56734 0.56951 0.57188 0.57344 0.57946 Beta virt. eigenvalues -- 0.59479 0.59918 0.60247 0.60390 0.61385 Beta virt. eigenvalues -- 0.62346 0.62772 0.63222 0.63272 0.64258 Beta virt. eigenvalues -- 0.64655 0.64980 0.65754 0.66470 0.67500 Beta virt. eigenvalues -- 0.67882 0.68799 0.69128 0.69638 0.70695 Beta virt. eigenvalues -- 0.71643 0.72848 0.73114 0.73822 0.74247 Beta virt. eigenvalues -- 0.74637 0.75318 0.75833 0.76911 0.77314 Beta virt. eigenvalues -- 0.77543 0.78660 0.79129 0.79408 0.80224 Beta virt. eigenvalues -- 0.80635 0.80994 0.81426 0.81775 0.82246 Beta virt. eigenvalues -- 0.83046 0.83753 0.84337 0.84705 0.85068 Beta virt. eigenvalues -- 0.85834 0.86354 0.87425 0.88635 0.88838 Beta virt. eigenvalues -- 0.89080 0.89796 0.89941 0.90999 0.91433 Beta virt. eigenvalues -- 0.91773 0.92469 0.93036 0.93310 0.93612 Beta virt. eigenvalues -- 0.94615 0.94804 0.95564 0.96672 0.97017 Beta virt. eigenvalues -- 0.97781 0.98189 0.99100 0.99735 1.00053 Beta virt. eigenvalues -- 1.00410 1.01737 1.02182 1.02518 1.03253 Beta virt. eigenvalues -- 1.04137 1.05033 1.05231 1.05640 1.06889 Beta virt. eigenvalues -- 1.07356 1.08155 1.08436 1.09036 1.09661 Beta virt. eigenvalues -- 1.10458 1.11001 1.11610 1.12060 1.12678 Beta virt. eigenvalues -- 1.13776 1.14611 1.14823 1.15228 1.16563 Beta virt. eigenvalues -- 1.17221 1.17660 1.17795 1.18599 1.18726 Beta virt. eigenvalues -- 1.20311 1.20820 1.21168 1.21891 1.22579 Beta virt. eigenvalues -- 1.24261 1.24554 1.25377 1.26405 1.27470 Beta virt. eigenvalues -- 1.27633 1.28639 1.29034 1.30097 1.31428 Beta virt. eigenvalues -- 1.32136 1.32690 1.33577 1.33965 1.34632 Beta virt. eigenvalues -- 1.35063 1.35328 1.36280 1.37104 1.37679 Beta virt. eigenvalues -- 1.38868 1.39779 1.40081 1.41025 1.41600 Beta virt. eigenvalues -- 1.42526 1.43689 1.43962 1.44432 1.44956 Beta virt. eigenvalues -- 1.45549 1.45788 1.47062 1.48000 1.48324 Beta virt. eigenvalues -- 1.48841 1.49742 1.50373 1.51163 1.52029 Beta virt. eigenvalues -- 1.52555 1.52803 1.54569 1.54910 1.55268 Beta virt. eigenvalues -- 1.56160 1.56669 1.56842 1.57816 1.58087 Beta virt. eigenvalues -- 1.58886 1.59168 1.60070 1.60176 1.61451 Beta virt. eigenvalues -- 1.62046 1.62734 1.63512 1.64096 1.64493 Beta virt. eigenvalues -- 1.65399 1.66672 1.66765 1.68356 1.68928 Beta virt. eigenvalues -- 1.69711 1.70003 1.70544 1.71604 1.71881 Beta virt. eigenvalues -- 1.72243 1.74105 1.74302 1.75097 1.75681 Beta virt. eigenvalues -- 1.76013 1.76619 1.77532 1.77793 1.79172 Beta virt. eigenvalues -- 1.80118 1.81241 1.81783 1.82217 1.82598 Beta virt. eigenvalues -- 1.83545 1.84814 1.86211 1.86403 1.86946 Beta virt. eigenvalues -- 1.87600 1.88650 1.88982 1.90046 1.91340 Beta virt. eigenvalues -- 1.92894 1.93357 1.93745 1.94748 1.95196 Beta virt. eigenvalues -- 1.97203 1.98298 1.99564 1.99931 2.00064 Beta virt. eigenvalues -- 2.01141 2.01777 2.03504 2.04179 2.05511 Beta virt. eigenvalues -- 2.05870 2.07244 2.07899 2.08441 2.09753 Beta virt. eigenvalues -- 2.10322 2.10412 2.12059 2.12991 2.14105 Beta virt. eigenvalues -- 2.14879 2.16633 2.17805 2.18399 2.18990 Beta virt. eigenvalues -- 2.19202 2.20940 2.21727 2.22338 2.23941 Beta virt. eigenvalues -- 2.25703 2.26567 2.26998 2.27219 2.28042 Beta virt. eigenvalues -- 2.28819 2.29829 2.31044 2.33162 2.33331 Beta virt. eigenvalues -- 2.33902 2.35012 2.36038 2.37970 2.39188 Beta virt. eigenvalues -- 2.41320 2.42161 2.43441 2.44592 2.46195 Beta virt. eigenvalues -- 2.47429 2.49859 2.51717 2.53322 2.55031 Beta virt. eigenvalues -- 2.56118 2.57292 2.57793 2.58817 2.59790 Beta virt. eigenvalues -- 2.60534 2.63153 2.66084 2.66683 2.69207 Beta virt. eigenvalues -- 2.70103 2.71377 2.73159 2.74177 2.78894 Beta virt. eigenvalues -- 2.79818 2.81677 2.83575 2.86067 2.87469 Beta virt. eigenvalues -- 2.89912 2.92331 2.93003 2.96635 2.97051 Beta virt. eigenvalues -- 2.98055 3.00463 3.01205 3.05115 3.06510 Beta virt. eigenvalues -- 3.07508 3.09439 3.10499 3.12305 3.18521 Beta virt. eigenvalues -- 3.21208 3.23095 3.25242 3.26079 3.26881 Beta virt. eigenvalues -- 3.28580 3.30824 3.32771 3.33473 3.35512 Beta virt. eigenvalues -- 3.36383 3.37597 3.39456 3.39982 3.41198 Beta virt. eigenvalues -- 3.41592 3.42857 3.44906 3.46400 3.47062 Beta virt. eigenvalues -- 3.48249 3.49664 3.50378 3.51377 3.51720 Beta virt. eigenvalues -- 3.53388 3.53905 3.55456 3.56513 3.56845 Beta virt. eigenvalues -- 3.57669 3.58298 3.60014 3.60068 3.61094 Beta virt. eigenvalues -- 3.62136 3.62797 3.65492 3.66816 3.67780 Beta virt. eigenvalues -- 3.68489 3.69222 3.70229 3.71790 3.72962 Beta virt. eigenvalues -- 3.73917 3.74592 3.75648 3.76505 3.77336 Beta virt. eigenvalues -- 3.79313 3.80187 3.81312 3.81974 3.82661 Beta virt. eigenvalues -- 3.84467 3.86295 3.86922 3.87719 3.88342 Beta virt. eigenvalues -- 3.90270 3.91955 3.92047 3.92890 3.93659 Beta virt. eigenvalues -- 3.95967 3.97144 3.98082 3.99250 4.01414 Beta virt. eigenvalues -- 4.02323 4.03115 4.04538 4.04958 4.05689 Beta virt. eigenvalues -- 4.06441 4.08118 4.09176 4.09417 4.10584 Beta virt. eigenvalues -- 4.11815 4.12695 4.13413 4.14752 4.16180 Beta virt. eigenvalues -- 4.17094 4.17790 4.19139 4.21725 4.23805 Beta virt. eigenvalues -- 4.24759 4.25943 4.27035 4.28521 4.31694 Beta virt. eigenvalues -- 4.33737 4.34077 4.35209 4.37177 4.38694 Beta virt. eigenvalues -- 4.39748 4.40937 4.41679 4.43815 4.44830 Beta virt. eigenvalues -- 4.46989 4.49454 4.50032 4.50850 4.51586 Beta virt. eigenvalues -- 4.52317 4.54736 4.55430 4.56815 4.58478 Beta virt. eigenvalues -- 4.60038 4.60999 4.61536 4.62235 4.62817 Beta virt. eigenvalues -- 4.64353 4.66795 4.67486 4.68779 4.70140 Beta virt. eigenvalues -- 4.70725 4.73257 4.73648 4.74951 4.77357 Beta virt. eigenvalues -- 4.77612 4.79213 4.81926 4.83301 4.84616 Beta virt. eigenvalues -- 4.87029 4.89150 4.91052 4.91310 4.92807 Beta virt. eigenvalues -- 4.93891 4.95099 4.96710 4.98635 4.99298 Beta virt. eigenvalues -- 5.00033 5.01070 5.02510 5.06029 5.06372 Beta virt. eigenvalues -- 5.07946 5.09429 5.10367 5.12121 5.13017 Beta virt. eigenvalues -- 5.15373 5.16076 5.16707 5.18902 5.19836 Beta virt. eigenvalues -- 5.21902 5.22306 5.23467 5.25014 5.25778 Beta virt. eigenvalues -- 5.26883 5.28089 5.30300 5.32084 5.32688 Beta virt. eigenvalues -- 5.33680 5.34556 5.37279 5.38575 5.41809 Beta virt. eigenvalues -- 5.43460 5.46897 5.48890 5.50548 5.51818 Beta virt. eigenvalues -- 5.52557 5.53782 5.56878 5.57318 5.58946 Beta virt. eigenvalues -- 5.63297 5.65210 5.68738 5.70966 5.74315 Beta virt. eigenvalues -- 5.79500 5.80471 5.81644 5.84802 5.86821 Beta virt. eigenvalues -- 5.87278 5.88426 5.91375 5.93484 5.95028 Beta virt. eigenvalues -- 5.96352 5.98414 6.01438 6.02863 6.04647 Beta virt. eigenvalues -- 6.08298 6.09854 6.15560 6.27584 6.29817 Beta virt. eigenvalues -- 6.31358 6.36116 6.40509 6.43741 6.45360 Beta virt. eigenvalues -- 6.49041 6.52939 6.55875 6.57980 6.60297 Beta virt. eigenvalues -- 6.62009 6.62176 6.65939 6.67021 6.68151 Beta virt. eigenvalues -- 6.68829 6.73327 6.74885 6.78110 6.82634 Beta virt. eigenvalues -- 6.87216 6.88037 6.94172 7.02624 7.03695 Beta virt. eigenvalues -- 7.04701 7.13319 7.16246 7.18008 7.21005 Beta virt. eigenvalues -- 7.23505 7.30536 7.34554 7.38117 7.40974 Beta virt. eigenvalues -- 7.46836 7.50682 7.71962 7.82606 7.95644 Beta virt. eigenvalues -- 7.99070 8.26303 8.37537 13.50376 15.46933 Beta virt. eigenvalues -- 16.06594 17.28042 17.57693 17.61326 17.91508 Beta virt. eigenvalues -- 18.27493 19.48871 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.352052 0.435465 -0.007128 0.011495 -0.035497 0.012500 2 C 0.435465 6.715658 0.492942 0.360947 -0.596584 -0.079132 3 H -0.007128 0.492942 0.442006 -0.031502 -0.135561 -0.057368 4 H 0.011495 0.360947 -0.031502 0.380111 0.041785 0.006031 5 C -0.035497 -0.596584 -0.135561 0.041785 7.230294 -0.666822 6 C 0.012500 -0.079132 -0.057368 0.006031 -0.666822 6.816883 7 H 0.003870 0.028010 0.002295 -0.017794 -0.171807 0.358323 8 H 0.004146 0.044052 0.000852 0.009244 -0.145692 0.404342 9 C 0.002388 -0.036566 -0.009734 0.007530 0.028293 -0.083359 10 H 0.001488 -0.013057 -0.009110 -0.005877 0.005434 -0.105748 11 C -0.000983 -0.004651 -0.003870 0.002995 -0.054419 0.096471 12 H -0.000284 -0.000469 0.000220 0.000761 0.001891 0.007013 13 H -0.000090 0.000622 0.000207 0.000046 -0.001694 0.004548 14 H -0.000007 0.000891 -0.000123 -0.000150 0.003893 -0.016894 15 C -0.046813 -0.104091 -0.008019 -0.012631 -0.692027 -0.104868 16 H -0.006500 -0.038498 -0.004171 0.001562 -0.052189 -0.001707 17 H -0.001554 -0.012798 -0.001369 -0.004688 -0.003321 -0.003548 18 H -0.003526 -0.003512 0.001252 -0.001317 -0.122520 -0.035159 19 O -0.009443 0.126802 0.047616 -0.008857 -0.474947 0.117689 20 O 0.008334 0.058549 0.004275 0.000483 -0.232012 -0.014746 21 O -0.001709 -0.007750 -0.002577 -0.000660 0.072137 0.122485 22 H -0.000172 -0.003839 -0.003187 0.000366 -0.052988 -0.007399 7 8 9 10 11 12 1 H 0.003870 0.004146 0.002388 0.001488 -0.000983 -0.000284 2 C 0.028010 0.044052 -0.036566 -0.013057 -0.004651 -0.000469 3 H 0.002295 0.000852 -0.009734 -0.009110 -0.003870 0.000220 4 H -0.017794 0.009244 0.007530 -0.005877 0.002995 0.000761 5 C -0.171807 -0.145692 0.028293 0.005434 -0.054419 0.001891 6 C 0.358323 0.404342 -0.083359 -0.105748 0.096471 0.007013 7 H 0.490215 -0.061116 0.017345 0.004702 0.027080 -0.008539 8 H -0.061116 0.676350 -0.011909 0.002553 -0.084575 -0.002365 9 C 0.017345 -0.011909 5.726908 0.463177 -0.379993 -0.050231 10 H 0.004702 0.002553 0.463177 0.552686 -0.155526 -0.010139 11 C 0.027080 -0.084575 -0.379993 -0.155526 6.468005 0.426139 12 H -0.008539 -0.002365 -0.050231 -0.010139 0.426139 0.371535 13 H 0.002187 -0.004523 -0.054886 -0.041217 0.446430 -0.003192 14 H 0.008887 -0.021673 0.005062 -0.004267 0.394913 -0.001970 15 C -0.018634 -0.119639 -0.012064 0.008606 -0.003888 -0.000267 16 H -0.006994 0.000521 0.001746 -0.000013 0.000721 0.000070 17 H 0.003152 -0.010331 0.006361 0.002178 -0.001861 -0.000084 18 H -0.003034 -0.027401 -0.000470 0.000343 0.001595 0.000059 19 O 0.008943 0.001202 -0.025208 -0.010111 0.004302 0.000621 20 O -0.000946 -0.002079 0.006838 0.000824 -0.003627 -0.000318 21 O 0.002299 -0.029564 -0.313812 -0.073691 0.042774 0.003504 22 H -0.009846 0.028255 0.051207 0.062095 -0.030247 -0.001212 13 14 15 16 17 18 1 H -0.000090 -0.000007 -0.046813 -0.006500 -0.001554 -0.003526 2 C 0.000622 0.000891 -0.104091 -0.038498 -0.012798 -0.003512 3 H 0.000207 -0.000123 -0.008019 -0.004171 -0.001369 0.001252 4 H 0.000046 -0.000150 -0.012631 0.001562 -0.004688 -0.001317 5 C -0.001694 0.003893 -0.692027 -0.052189 -0.003321 -0.122520 6 C 0.004548 -0.016894 -0.104868 -0.001707 -0.003548 -0.035159 7 H 0.002187 0.008887 -0.018634 -0.006994 0.003152 -0.003034 8 H -0.004523 -0.021673 -0.119639 0.000521 -0.010331 -0.027401 9 C -0.054886 0.005062 -0.012064 0.001746 0.006361 -0.000470 10 H -0.041217 -0.004267 0.008606 -0.000013 0.002178 0.000343 11 C 0.446430 0.394913 -0.003888 0.000721 -0.001861 0.001595 12 H -0.003192 -0.001970 -0.000267 0.000070 -0.000084 0.000059 13 H 0.369579 -0.003857 0.000756 0.000066 -0.000102 0.000163 14 H -0.003857 0.376226 0.000783 0.000022 -0.000037 0.000173 15 C 0.000756 0.000783 7.074063 0.420948 0.403314 0.532062 16 H 0.000066 0.000022 0.420948 0.409042 -0.020835 -0.010281 17 H -0.000102 -0.000037 0.403314 -0.020835 0.387661 0.003629 18 H 0.000163 0.000173 0.532062 -0.010281 0.003629 0.408730 19 O -0.000330 0.000911 0.116570 -0.011600 0.000142 0.032925 20 O -0.000165 -0.000184 0.051257 0.009681 -0.001194 0.007991 21 O 0.025622 0.006279 0.001396 0.000272 -0.000468 -0.000355 22 H -0.006286 -0.003524 0.003072 -0.000130 0.000534 0.000626 19 20 21 22 1 H -0.009443 0.008334 -0.001709 -0.000172 2 C 0.126802 0.058549 -0.007750 -0.003839 3 H 0.047616 0.004275 -0.002577 -0.003187 4 H -0.008857 0.000483 -0.000660 0.000366 5 C -0.474947 -0.232012 0.072137 -0.052988 6 C 0.117689 -0.014746 0.122485 -0.007399 7 H 0.008943 -0.000946 0.002299 -0.009846 8 H 0.001202 -0.002079 -0.029564 0.028255 9 C -0.025208 0.006838 -0.313812 0.051207 10 H -0.010111 0.000824 -0.073691 0.062095 11 C 0.004302 -0.003627 0.042774 -0.030247 12 H 0.000621 -0.000318 0.003504 -0.001212 13 H -0.000330 -0.000165 0.025622 -0.006286 14 H 0.000911 -0.000184 0.006279 -0.003524 15 C 0.116570 0.051257 0.001396 0.003072 16 H -0.011600 0.009681 0.000272 -0.000130 17 H 0.000142 -0.001194 -0.000468 0.000534 18 H 0.032925 0.007991 -0.000355 0.000626 19 O 8.594355 -0.269457 -0.019129 0.018404 20 O -0.269457 8.818977 -0.000667 -0.003559 21 O -0.019129 -0.000667 8.834103 0.142163 22 H 0.018404 -0.003559 0.142163 0.647985 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.003982 0.001306 -0.004616 0.004550 -0.005286 0.004207 2 C 0.001306 -0.045927 -0.012489 0.011758 0.026752 0.013037 3 H -0.004616 -0.012489 0.005588 -0.000354 0.002113 -0.001997 4 H 0.004550 0.011758 -0.000354 -0.002982 -0.003998 0.002622 5 C -0.005286 0.026752 0.002113 -0.003998 0.019431 -0.103013 6 C 0.004207 0.013037 -0.001997 0.002622 -0.103013 0.149832 7 H 0.000156 0.001785 0.001395 0.000019 0.001966 -0.002100 8 H 0.000654 -0.006053 -0.002956 0.001937 -0.083334 0.035657 9 C -0.002547 -0.008432 0.000278 -0.000370 -0.007666 -0.026315 10 H 0.000021 0.003775 0.002739 -0.000548 -0.005527 0.001711 11 C 0.000013 0.002789 0.001085 -0.000810 0.004336 0.001238 12 H -0.000001 0.000217 0.000319 -0.000154 0.000038 -0.002295 13 H -0.000058 -0.000254 -0.000232 0.000013 0.000292 0.001200 14 H 0.000041 0.000187 0.000066 -0.000030 0.001271 0.000584 15 C -0.002886 0.035458 0.008616 -0.010062 0.107111 -0.072888 16 H -0.001844 0.002120 0.000881 -0.001364 -0.006463 -0.009017 17 H -0.000339 -0.002868 0.000039 0.000152 -0.003096 0.000369 18 H 0.000366 0.003250 0.000250 -0.000340 0.011314 -0.001571 19 O -0.007046 -0.025755 0.004928 -0.001062 0.040674 0.025788 20 O 0.008472 -0.001817 -0.006016 0.001781 -0.013853 -0.004740 21 O -0.000143 0.000720 0.000767 -0.000170 0.004543 0.000036 22 H 0.000064 0.001615 -0.000045 0.000006 -0.002576 0.000244 7 8 9 10 11 12 1 H 0.000156 0.000654 -0.002547 0.000021 0.000013 -0.000001 2 C 0.001785 -0.006053 -0.008432 0.003775 0.002789 0.000217 3 H 0.001395 -0.002956 0.000278 0.002739 0.001085 0.000319 4 H 0.000019 0.001937 -0.000370 -0.000548 -0.000810 -0.000154 5 C 0.001966 -0.083334 -0.007666 -0.005527 0.004336 0.000038 6 C -0.002100 0.035657 -0.026315 0.001711 0.001238 -0.002295 7 H 0.007266 -0.011112 -0.011390 0.002062 0.008081 0.003148 8 H -0.011112 0.061359 0.025221 -0.005539 -0.013016 -0.003407 9 C -0.011390 0.025221 0.049798 -0.011936 -0.016577 -0.003303 10 H 0.002062 -0.005539 -0.011936 0.005207 0.005732 0.002908 11 C 0.008081 -0.013016 -0.016577 0.005732 0.010442 0.002196 12 H 0.003148 -0.003407 -0.003303 0.002908 0.002196 0.003504 13 H -0.001477 0.003023 0.005788 -0.004150 -0.005782 -0.005254 14 H 0.001224 -0.003309 -0.004070 0.001199 0.002121 0.001772 15 C -0.002287 -0.001060 0.009948 -0.001529 -0.001908 -0.000109 16 H -0.000723 -0.001091 0.001078 -0.000182 0.000024 -0.000013 17 H 0.000551 -0.000992 -0.000066 0.000124 0.000061 0.000039 18 H 0.000285 0.001240 0.000480 -0.000098 -0.000243 0.000003 19 O 0.001416 0.007290 0.006618 0.006239 0.000750 0.000179 20 O -0.000765 -0.001328 -0.003171 -0.000398 -0.000110 -0.000058 21 O 0.000722 -0.003621 -0.004665 0.001572 0.000630 0.000523 22 H -0.000020 0.002944 0.002903 -0.002169 -0.001275 -0.000279 13 14 15 16 17 18 1 H -0.000058 0.000041 -0.002886 -0.001844 -0.000339 0.000366 2 C -0.000254 0.000187 0.035458 0.002120 -0.002868 0.003250 3 H -0.000232 0.000066 0.008616 0.000881 0.000039 0.000250 4 H 0.000013 -0.000030 -0.010062 -0.001364 0.000152 -0.000340 5 C 0.000292 0.001271 0.107111 -0.006463 -0.003096 0.011314 6 C 0.001200 0.000584 -0.072888 -0.009017 0.000369 -0.001571 7 H -0.001477 0.001224 -0.002287 -0.000723 0.000551 0.000285 8 H 0.003023 -0.003309 -0.001060 -0.001091 -0.000992 0.001240 9 C 0.005788 -0.004070 0.009948 0.001078 -0.000066 0.000480 10 H -0.004150 0.001199 -0.001529 -0.000182 0.000124 -0.000098 11 C -0.005782 0.002121 -0.001908 0.000024 0.000061 -0.000243 12 H -0.005254 0.001772 -0.000109 -0.000013 0.000039 0.000003 13 H 0.010598 -0.002601 0.000032 0.000045 -0.000036 -0.000037 14 H -0.002601 0.001454 -0.000270 -0.000031 0.000018 0.000005 15 C 0.000032 -0.000270 -0.038114 0.010441 0.007039 -0.013083 16 H 0.000045 -0.000031 0.010441 0.003600 0.000551 -0.000502 17 H -0.000036 0.000018 0.007039 0.000551 -0.001384 -0.000155 18 H -0.000037 0.000005 -0.013083 -0.000502 -0.000155 0.000835 19 O -0.000165 0.000049 -0.049038 -0.004395 0.000595 -0.001112 20 O 0.000015 0.000004 0.012977 0.004970 0.000435 -0.001520 21 O -0.001823 0.000687 -0.000804 0.000005 0.000063 -0.000165 22 H 0.000733 -0.000296 -0.001164 0.000022 -0.000042 -0.000170 19 20 21 22 1 H -0.007046 0.008472 -0.000143 0.000064 2 C -0.025755 -0.001817 0.000720 0.001615 3 H 0.004928 -0.006016 0.000767 -0.000045 4 H -0.001062 0.001781 -0.000170 0.000006 5 C 0.040674 -0.013853 0.004543 -0.002576 6 C 0.025788 -0.004740 0.000036 0.000244 7 H 0.001416 -0.000765 0.000722 -0.000020 8 H 0.007290 -0.001328 -0.003621 0.002944 9 C 0.006618 -0.003171 -0.004665 0.002903 10 H 0.006239 -0.000398 0.001572 -0.002169 11 C 0.000750 -0.000110 0.000630 -0.001275 12 H 0.000179 -0.000058 0.000523 -0.000279 13 H -0.000165 0.000015 -0.001823 0.000733 14 H 0.000049 0.000004 0.000687 -0.000296 15 C -0.049038 0.012977 -0.000804 -0.001164 16 H -0.004395 0.004970 0.000005 0.000022 17 H 0.000595 0.000435 0.000063 -0.000042 18 H -0.001112 -0.001520 -0.000165 -0.000170 19 O 0.425928 -0.154738 0.001684 -0.002626 20 O -0.154738 0.882850 -0.000084 0.001476 21 O 0.001684 -0.000084 0.003053 -0.001836 22 H -0.002626 0.001476 -0.001836 0.001558 Mulliken charges and spin densities: 1 2 1 H 0.281967 -0.000933 2 C -1.362993 0.001175 3 H 0.282054 0.000359 4 H 0.260120 0.000594 5 C 2.054353 -0.014971 6 C -0.769535 0.012590 7 H 0.341399 0.000202 8 H 0.349351 0.002508 9 C 0.661378 0.001605 10 H 0.324669 0.001210 11 C -1.187785 -0.000225 12 H 0.267258 -0.000028 13 H 0.266115 -0.000130 14 H 0.254649 0.000077 15 C -1.489886 -0.003581 16 H 0.308269 -0.001887 17 H 0.255219 0.001057 18 H 0.218026 -0.000966 19 O -0.241401 0.276200 20 O -0.438256 0.724380 21 O -0.802652 0.001695 22 H 0.167681 -0.000932 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.538852 0.001195 5 C 2.054353 -0.014971 6 C -0.078785 0.015300 9 C 0.986047 0.002816 11 C -0.399763 -0.000307 15 C -0.708372 -0.005377 19 O -0.241401 0.276200 20 O -0.438256 0.724380 21 O -0.634971 0.000763 Electronic spatial extent (au): = 1431.0954 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3375 Y= -3.5462 Z= 0.5342 Tot= 3.6020 Quadrupole moment (field-independent basis, Debye-Ang): XX= -61.1566 YY= -58.4959 ZZ= -54.6463 XY= 0.1981 XZ= 1.4168 YZ= 0.6765 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.0570 YY= -0.3963 ZZ= 3.4533 XY= 0.1981 XZ= 1.4168 YZ= 0.6765 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.9618 YYY= 6.1283 ZZZ= -1.5319 XYY= -3.8500 XXY= -12.6378 XXZ= 1.8495 XZZ= -4.0240 YZZ= 4.2671 YYZ= 1.0281 XYZ= 1.6031 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1196.3168 YYYY= -399.2266 ZZZZ= -250.2302 XXXY= -4.9835 XXXZ= 6.0842 YYYX= -5.2179 YYYZ= -4.6072 ZZZX= -1.0315 ZZZY= 1.0271 XXYY= -296.2543 XXZZ= -237.6945 YYZZ= -113.3382 XXYZ= 3.3425 YYXZ= 2.6191 ZZXY= -4.0084 N-N= 5.038549178860D+02 E-N=-2.087445154364D+03 KE= 4.590000259045D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) -0.00011 -0.48181 -0.17192 -0.16071 2 C(13) 0.00250 2.80527 1.00099 0.93574 3 H(1) -0.00023 -1.00862 -0.35990 -0.33644 4 H(1) -0.00037 -1.67105 -0.59627 -0.55740 5 C(13) -0.00839 -9.42998 -3.36485 -3.14550 6 C(13) -0.00077 -0.86157 -0.30743 -0.28739 7 H(1) -0.00042 -1.85564 -0.66214 -0.61897 8 H(1) -0.00005 -0.20188 -0.07204 -0.06734 9 C(13) -0.00012 -0.13742 -0.04904 -0.04584 10 H(1) 0.00001 0.03003 0.01072 0.01002 11 C(13) -0.00005 -0.05874 -0.02096 -0.01959 12 H(1) 0.00000 -0.00554 -0.00198 -0.00185 13 H(1) 0.00000 0.00559 0.00200 0.00187 14 H(1) 0.00001 0.03505 0.01251 0.01169 15 C(13) 0.00254 2.85936 1.02029 0.95378 16 H(1) -0.00010 -0.45451 -0.16218 -0.15161 17 H(1) -0.00038 -1.70179 -0.60724 -0.56765 18 H(1) -0.00022 -0.97343 -0.34734 -0.32470 19 O(17) 0.03980 -24.12647 -8.60892 -8.04772 20 O(17) 0.03829 -23.21168 -8.28250 -7.74258 21 O(17) -0.00042 0.25539 0.09113 0.08519 22 H(1) 0.00001 0.04628 0.01651 0.01544 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.006049 0.005993 0.000055 2 Atom -0.007442 0.000138 0.007304 3 Atom -0.002694 -0.000809 0.003503 4 Atom -0.002864 0.004492 -0.001627 5 Atom -0.004514 0.010682 -0.006168 6 Atom 0.001523 0.002193 -0.003716 7 Atom 0.000281 0.001855 -0.002135 8 Atom 0.001949 -0.000232 -0.001717 9 Atom 0.005291 -0.002257 -0.003034 10 Atom 0.003748 -0.002140 -0.001608 11 Atom 0.001806 -0.000728 -0.001078 12 Atom 0.000983 -0.000198 -0.000784 13 Atom 0.001446 -0.000693 -0.000753 14 Atom 0.001384 -0.000595 -0.000789 15 Atom 0.002041 0.006627 -0.008669 16 Atom -0.003744 0.010254 -0.006510 17 Atom -0.002746 0.005739 -0.002993 18 Atom -0.005148 0.002739 0.002410 19 Atom -0.670589 -0.704105 1.374694 20 Atom -1.218599 -1.455770 2.674369 21 Atom 0.005840 -0.004745 -0.001095 22 Atom 0.012723 -0.005525 -0.007198 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000788 -0.001594 -0.010866 2 Atom -0.000093 -0.008048 -0.013185 3 Atom -0.003065 0.004509 -0.005828 4 Atom -0.001679 0.000248 -0.003175 5 Atom -0.006022 0.000176 -0.000772 6 Atom -0.006639 -0.000894 0.001160 7 Atom -0.003391 -0.000202 0.000415 8 Atom -0.004688 -0.003566 0.003005 9 Atom -0.003093 0.000575 -0.000254 10 Atom -0.002442 0.002935 -0.001117 11 Atom -0.001102 -0.000004 -0.000015 12 Atom -0.001059 0.000166 -0.000107 13 Atom -0.000461 0.000197 -0.000037 14 Atom -0.000871 -0.000468 0.000185 15 Atom 0.008619 0.007323 0.009483 16 Atom 0.006091 0.001403 0.005677 17 Atom -0.000242 0.000224 0.001810 18 Atom 0.000112 0.000131 0.007540 19 Atom 0.075667 0.610927 0.263970 20 Atom 0.156323 1.175497 0.513334 21 Atom 0.001698 -0.005262 -0.000146 22 Atom 0.006585 -0.001599 -0.000498 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0085 -4.538 -1.619 -1.514 0.3187 0.5573 0.7667 1 H(1) Bbb -0.0059 -3.152 -1.125 -1.051 0.9447 -0.2531 -0.2087 Bcc 0.0144 7.690 2.744 2.565 0.0777 0.7908 -0.6071 Baa -0.0143 -1.922 -0.686 -0.641 0.6563 0.5106 0.5555 2 C(13) Bbb -0.0046 -0.621 -0.222 -0.207 0.7151 -0.6557 -0.2422 Bcc 0.0190 2.544 0.908 0.849 -0.2406 -0.5562 0.7955 Baa -0.0051 -2.703 -0.965 -0.902 0.8838 -0.0040 -0.4678 3 H(1) Bbb -0.0049 -2.588 -0.924 -0.863 0.2478 0.8522 0.4608 Bcc 0.0099 5.292 1.888 1.765 0.3968 -0.5231 0.7542 Baa -0.0035 -1.869 -0.667 -0.623 0.7679 0.3691 0.5235 4 H(1) Bbb -0.0026 -1.408 -0.502 -0.470 -0.6148 0.1954 0.7641 Bcc 0.0061 3.277 1.169 1.093 -0.1797 0.9086 -0.3770 Baa -0.0066 -0.890 -0.317 -0.297 0.9226 0.3299 0.1999 5 C(13) Bbb -0.0062 -0.830 -0.296 -0.277 -0.2023 -0.0274 0.9789 Bcc 0.0128 1.719 0.613 0.573 -0.3284 0.9436 -0.0414 Baa -0.0048 -0.646 -0.230 -0.215 0.7034 0.6928 -0.1589 6 C(13) Bbb -0.0039 -0.518 -0.185 -0.173 0.1954 0.0264 0.9804 Bcc 0.0087 1.164 0.415 0.388 -0.6834 0.7206 0.1168 Baa -0.0024 -1.307 -0.466 -0.436 0.7252 0.6035 -0.3314 7 H(1) Bbb -0.0021 -1.137 -0.406 -0.379 0.2995 0.1568 0.9411 Bcc 0.0046 2.443 0.872 0.815 -0.6199 0.7818 0.0670 Baa -0.0041 -2.179 -0.778 -0.727 0.1808 0.7321 -0.6568 8 H(1) Bbb -0.0038 -2.049 -0.731 -0.684 0.6889 0.3823 0.6158 Bcc 0.0079 4.229 1.509 1.410 0.7019 -0.5638 -0.4353 Baa -0.0034 -0.452 -0.161 -0.151 0.3234 0.9339 0.1523 9 C(13) Bbb -0.0031 -0.412 -0.147 -0.137 -0.1128 -0.1217 0.9861 Bcc 0.0064 0.864 0.308 0.288 0.9395 -0.3361 0.0660 Baa -0.0030 -1.623 -0.579 -0.541 0.1832 0.9213 0.3429 10 H(1) Bbb -0.0029 -1.544 -0.551 -0.515 -0.4622 -0.2271 0.8572 Bcc 0.0059 3.167 1.130 1.056 0.8676 -0.3155 0.3843 Baa -0.0011 -0.153 -0.055 -0.051 0.3403 0.9103 0.2357 11 C(13) Bbb -0.0011 -0.144 -0.051 -0.048 -0.0829 -0.2207 0.9718 Bcc 0.0022 0.298 0.106 0.099 0.9367 -0.3502 0.0004 Baa -0.0008 -0.439 -0.157 -0.147 0.4529 0.8252 0.3375 12 H(1) Bbb -0.0008 -0.426 -0.152 -0.142 -0.2378 -0.2530 0.9378 Bcc 0.0016 0.865 0.309 0.288 0.8593 -0.5050 0.0816 Baa -0.0008 -0.421 -0.150 -0.140 0.2147 0.9575 -0.1928 13 H(1) Bbb -0.0008 -0.411 -0.147 -0.137 -0.0440 0.2067 0.9774 Bcc 0.0016 0.832 0.297 0.277 0.9757 -0.2014 0.0865 Baa -0.0009 -0.494 -0.176 -0.165 0.3134 0.9311 -0.1866 14 H(1) Bbb -0.0009 -0.472 -0.169 -0.158 0.2417 0.1118 0.9639 Bcc 0.0018 0.966 0.345 0.322 0.9184 -0.3472 -0.1900 Baa -0.0139 -1.871 -0.668 -0.624 -0.2477 -0.3180 0.9151 15 C(13) Bbb -0.0046 -0.615 -0.220 -0.205 0.7919 -0.6106 0.0022 Bcc 0.0185 2.487 0.887 0.829 0.5581 0.7252 0.4031 Baa -0.0083 -4.442 -1.585 -1.482 0.1641 -0.3371 0.9271 16 H(1) Bbb -0.0058 -3.117 -1.112 -1.040 0.9300 -0.2605 -0.2594 Bcc 0.0142 7.559 2.697 2.521 0.3289 0.9047 0.2707 Baa -0.0035 -1.843 -0.658 -0.615 -0.3545 -0.1896 0.9156 17 H(1) Bbb -0.0026 -1.413 -0.504 -0.471 0.9348 -0.0489 0.3518 Bcc 0.0061 3.257 1.162 1.086 -0.0219 0.9806 0.1946 Baa -0.0052 -2.748 -0.981 -0.917 0.9967 0.0481 -0.0652 18 H(1) Bbb -0.0050 -2.650 -0.945 -0.884 0.0802 -0.6977 0.7118 Bcc 0.0101 5.398 1.926 1.801 0.0113 0.7147 0.6993 Baa -0.8392 60.727 21.669 20.256 0.9644 -0.0263 -0.2630 19 O(17) Bbb -0.7371 53.336 19.032 17.791 -0.0063 0.9925 -0.1222 Bcc 1.5763 -114.063 -40.701 -38.047 0.2642 0.1195 0.9570 Baa -1.5511 112.240 40.050 37.439 0.9054 -0.3707 -0.2068 20 O(17) Bbb -1.5143 109.573 39.098 36.549 0.3303 0.9212 -0.2056 Bcc 3.0654 -221.812 -79.148 -73.989 0.2668 0.1178 0.9565 Baa -0.0053 0.381 0.136 0.127 -0.3010 0.8875 -0.3490 21 O(17) Bbb -0.0036 0.260 0.093 0.087 0.3734 0.4464 0.8132 Bcc 0.0089 -0.641 -0.229 -0.214 0.8775 0.1145 -0.4657 Baa -0.0077 -4.084 -1.457 -1.362 -0.3108 0.9490 -0.0528 22 H(1) Bbb -0.0073 -3.908 -1.394 -1.303 0.0553 0.0735 0.9958 Bcc 0.0150 7.991 2.852 2.666 0.9489 0.3066 -0.0753 --------------------------------------------------------------------------------- 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 1 0.003321975 -0.000652081 -0.001481485 2 6 0.000734149 -0.000128558 -0.001236637 3 1 -0.001925606 -0.001425853 -0.002884829 4 1 -0.000271284 0.003723821 -0.001135971 5 6 -0.001281212 0.005567983 0.000029805 6 6 -0.000414536 -0.000124656 0.000695372 7 1 -0.000562083 0.003707480 -0.000298723 8 1 -0.000446180 -0.000163974 0.003485192 9 6 -0.000217091 0.004200778 -0.002462639 10 1 0.000313325 -0.000296188 -0.003335819 11 6 -0.000904130 -0.000021193 0.000253846 12 1 -0.000639922 0.003621186 -0.001562539 13 1 -0.003120428 -0.002092248 -0.001478694 14 1 -0.001298837 0.000348078 0.003558785 15 6 0.001089517 0.000172916 0.000582397 16 1 0.003659801 -0.000524895 -0.000280421 17 1 0.000051647 0.003808165 0.000282785 18 1 -0.000171090 -0.000738706 0.003801236 19 8 -0.016982970 -0.001243511 0.004948997 20 8 0.019330160 -0.008580691 -0.004316017 21 8 -0.010553411 -0.003356861 0.003300555 22 1 0.010288207 -0.005800993 -0.000465196 ------------------------------------------------------------------- Cartesian Forces: Max 0.019330160 RMS 0.004414340 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021524491 RMS 0.003365884 Search for a local minimum. Step number 1 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.00301 0.00385 0.00393 Eigenvalues --- 0.00421 0.01288 0.02969 0.03816 0.04417 Eigenvalues --- 0.04648 0.04823 0.05501 0.05576 0.05588 Eigenvalues --- 0.05728 0.05732 0.05736 0.06188 0.06736 Eigenvalues --- 0.07249 0.09135 0.12778 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16237 0.16365 Eigenvalues --- 0.16780 0.19755 0.22032 0.25000 0.28315 Eigenvalues --- 0.28461 0.29532 0.29594 0.29790 0.31843 Eigenvalues --- 0.33527 0.33868 0.33927 0.34074 0.34104 Eigenvalues --- 0.34161 0.34168 0.34224 0.34280 0.34339 Eigenvalues --- 0.34398 0.34414 0.40909 0.53112 0.61804 RFO step: Lambda=-3.10156970D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02817537 RMS(Int)= 0.00012047 Iteration 2 RMS(Cart)= 0.00017257 RMS(Int)= 0.00000719 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000719 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06636 -0.00363 0.00000 -0.01046 -0.01046 2.05591 R2 2.06762 -0.00368 0.00000 -0.01062 -0.01062 2.05700 R3 2.07060 -0.00385 0.00000 -0.01116 -0.01116 2.05944 R4 2.88906 -0.00713 0.00000 -0.02390 -0.02390 2.86515 R5 2.91143 -0.00763 0.00000 -0.02651 -0.02651 2.88492 R6 2.88781 -0.00692 0.00000 -0.02315 -0.02315 2.86466 R7 2.84432 -0.01004 0.00000 -0.03122 -0.03122 2.81310 R8 2.07554 -0.00375 0.00000 -0.01097 -0.01097 2.06457 R9 2.07453 -0.00349 0.00000 -0.01020 -0.01020 2.06432 R10 2.91456 -0.00719 0.00000 -0.02511 -0.02511 2.88944 R11 2.08136 -0.00335 0.00000 -0.00989 -0.00989 2.07148 R12 2.88384 -0.00624 0.00000 -0.02075 -0.02075 2.86310 R13 2.70337 -0.00958 0.00000 -0.02323 -0.02323 2.68013 R14 2.07156 -0.00398 0.00000 -0.01155 -0.01155 2.06001 R15 2.06861 -0.00402 0.00000 -0.01162 -0.01162 2.05699 R16 2.07205 -0.00375 0.00000 -0.01092 -0.01092 2.06114 R17 2.06663 -0.00364 0.00000 -0.01049 -0.01049 2.05614 R18 2.07047 -0.00376 0.00000 -0.01090 -0.01090 2.05956 R19 2.06954 -0.00382 0.00000 -0.01107 -0.01107 2.05846 R20 2.49541 -0.02152 0.00000 -0.03465 -0.03465 2.46075 R21 1.83549 -0.01177 0.00000 -0.02204 -0.02204 1.81345 A1 1.89219 0.00074 0.00000 0.00447 0.00446 1.89665 A2 1.89245 0.00068 0.00000 0.00430 0.00429 1.89674 A3 1.92447 -0.00068 0.00000 -0.00414 -0.00415 1.92032 A4 1.89030 0.00071 0.00000 0.00432 0.00431 1.89461 A5 1.95235 -0.00074 0.00000 -0.00460 -0.00461 1.94774 A6 1.91079 -0.00064 0.00000 -0.00386 -0.00387 1.90693 A7 1.98693 -0.00052 0.00000 -0.00532 -0.00533 1.98160 A8 1.95274 0.00028 0.00000 0.00018 0.00016 1.95290 A9 1.88105 -0.00001 0.00000 0.00104 0.00104 1.88209 A10 1.94207 -0.00003 0.00000 -0.00125 -0.00126 1.94080 A11 1.81261 0.00033 0.00000 0.00359 0.00359 1.81620 A12 1.87877 -0.00002 0.00000 0.00261 0.00261 1.88138 A13 1.84902 0.00066 0.00000 0.00106 0.00103 1.85005 A14 1.90563 0.00057 0.00000 0.00291 0.00292 1.90855 A15 2.05957 -0.00210 0.00000 -0.01087 -0.01089 2.04869 A16 1.86367 -0.00011 0.00000 0.00509 0.00508 1.86874 A17 1.89905 0.00037 0.00000 -0.00103 -0.00106 1.89799 A18 1.87815 0.00075 0.00000 0.00422 0.00423 1.88238 A19 1.91457 0.00016 0.00000 -0.00109 -0.00109 1.91349 A20 1.94094 -0.00098 0.00000 -0.00623 -0.00623 1.93471 A21 1.95526 -0.00019 0.00000 -0.00246 -0.00246 1.95280 A22 1.89209 0.00030 0.00000 0.00279 0.00278 1.89487 A23 1.90629 0.00000 0.00000 0.00379 0.00378 1.91007 A24 1.85272 0.00074 0.00000 0.00364 0.00363 1.85634 A25 1.93727 -0.00037 0.00000 -0.00250 -0.00251 1.93476 A26 1.91675 -0.00031 0.00000 -0.00137 -0.00137 1.91538 A27 1.92906 -0.00070 0.00000 -0.00461 -0.00462 1.92444 A28 1.89518 0.00042 0.00000 0.00310 0.00310 1.89828 A29 1.89815 0.00045 0.00000 0.00177 0.00176 1.89991 A30 1.88633 0.00057 0.00000 0.00394 0.00393 1.89027 A31 1.93176 -0.00070 0.00000 -0.00437 -0.00438 1.92738 A32 1.91317 -0.00070 0.00000 -0.00445 -0.00446 1.90871 A33 1.93515 -0.00060 0.00000 -0.00343 -0.00343 1.93172 A34 1.89328 0.00066 0.00000 0.00362 0.00361 1.89689 A35 1.89878 0.00073 0.00000 0.00480 0.00480 1.90358 A36 1.89072 0.00067 0.00000 0.00422 0.00421 1.89493 A37 1.98764 -0.00402 0.00000 -0.01587 -0.01587 1.97177 A38 1.89755 -0.00187 0.00000 -0.01144 -0.01144 1.88611 D1 3.08399 0.00013 0.00000 0.00597 0.00597 3.08996 D2 -0.97868 -0.00011 0.00000 -0.00008 -0.00007 -0.97876 D3 1.08347 0.00002 0.00000 0.00387 0.00387 1.08734 D4 0.97691 0.00014 0.00000 0.00622 0.00621 0.98312 D5 -3.08576 -0.00009 0.00000 0.00017 0.00017 -3.08559 D6 -1.02361 0.00003 0.00000 0.00412 0.00412 -1.01949 D7 -1.11854 0.00015 0.00000 0.00633 0.00633 -1.11221 D8 1.10198 -0.00009 0.00000 0.00028 0.00028 1.10226 D9 -3.11905 0.00004 0.00000 0.00423 0.00423 -3.11483 D10 1.02911 -0.00018 0.00000 0.01345 0.01345 1.04257 D11 3.03037 0.00030 0.00000 0.02127 0.02128 3.05165 D12 -1.10223 0.00021 0.00000 0.02125 0.02125 -1.08098 D13 -1.19692 -0.00011 0.00000 0.01870 0.01870 -1.17823 D14 0.80433 0.00037 0.00000 0.02653 0.02652 0.83085 D15 2.95492 0.00029 0.00000 0.02650 0.02649 2.98141 D16 3.06979 -0.00025 0.00000 0.01426 0.01426 3.08405 D17 -1.21214 0.00023 0.00000 0.02208 0.02208 -1.19006 D18 0.93845 0.00015 0.00000 0.02206 0.02205 0.96050 D19 0.96854 0.00015 0.00000 -0.00032 -0.00031 0.96823 D20 -1.11914 0.00021 0.00000 0.00076 0.00076 -1.11837 D21 3.07742 0.00020 0.00000 0.00053 0.00053 3.07795 D22 -3.07020 -0.00035 0.00000 -0.00841 -0.00841 -3.07861 D23 1.12531 -0.00029 0.00000 -0.00733 -0.00733 1.11797 D24 -0.96132 -0.00030 0.00000 -0.00756 -0.00756 -0.96889 D25 -1.09497 0.00001 0.00000 -0.00332 -0.00332 -1.09829 D26 3.10054 0.00008 0.00000 -0.00225 -0.00225 3.09829 D27 1.01391 0.00006 0.00000 -0.00248 -0.00248 1.01143 D28 -1.05061 -0.00021 0.00000 0.00508 0.00508 -1.04552 D29 3.11928 0.00023 0.00000 0.00885 0.00886 3.12813 D30 1.05854 0.00011 0.00000 0.00735 0.00734 1.06588 D31 0.78013 -0.00005 0.00000 -0.00807 -0.00806 0.77206 D32 2.87303 -0.00020 0.00000 -0.00927 -0.00926 2.86377 D33 -1.33995 -0.00004 0.00000 -0.01048 -0.01046 -1.35041 D34 -1.32555 0.00026 0.00000 -0.00091 -0.00092 -1.32647 D35 0.76735 0.00012 0.00000 -0.00211 -0.00212 0.76523 D36 2.83755 0.00027 0.00000 -0.00332 -0.00332 2.83423 D37 2.94447 -0.00019 0.00000 -0.00858 -0.00859 2.93588 D38 -1.24582 -0.00033 0.00000 -0.00978 -0.00978 -1.25560 D39 0.82439 -0.00018 0.00000 -0.01099 -0.01099 0.81340 D40 -1.11436 0.00004 0.00000 0.00146 0.00146 -1.11290 D41 3.07299 -0.00004 0.00000 0.00009 0.00009 3.07308 D42 0.99332 -0.00011 0.00000 -0.00105 -0.00105 0.99227 D43 0.99182 -0.00017 0.00000 -0.00192 -0.00193 0.98989 D44 -1.10401 -0.00025 0.00000 -0.00330 -0.00330 -1.10731 D45 3.09951 -0.00032 0.00000 -0.00443 -0.00444 3.09507 D46 3.03797 0.00037 0.00000 0.00579 0.00579 3.04377 D47 0.94214 0.00029 0.00000 0.00441 0.00442 0.94656 D48 -1.13753 0.00022 0.00000 0.00328 0.00329 -1.13425 D49 0.92180 0.00017 0.00000 -0.00612 -0.00612 0.91567 D50 -1.20304 0.00009 0.00000 -0.00574 -0.00573 -1.20877 D51 3.04350 -0.00066 0.00000 -0.01285 -0.01286 3.03065 Item Value Threshold Converged? Maximum Force 0.021524 0.000450 NO RMS Force 0.003366 0.000300 NO Maximum Displacement 0.086702 0.001800 NO RMS Displacement 0.028161 0.001200 NO Predicted change in Energy=-1.572304D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.178856 -0.568491 1.663615 2 6 0 -1.150140 -0.817037 1.411468 3 1 0 -0.486446 -0.281671 2.088051 4 1 0 -1.003974 -1.887154 1.556964 5 6 0 -0.871417 -0.466623 -0.037085 6 6 0 0.574621 -0.717166 -0.457571 7 1 0 0.754005 -1.783111 -0.298867 8 1 0 0.677537 -0.530689 -1.528998 9 6 0 1.664264 0.077184 0.263270 10 1 0 1.464028 0.082879 1.340989 11 6 0 3.027168 -0.541783 0.029050 12 1 0 3.077338 -1.543124 0.456993 13 1 0 3.795614 0.075358 0.491097 14 1 0 3.234940 -0.604415 -1.039851 15 6 0 -1.842604 -1.148356 -0.980501 16 1 0 -2.868409 -0.909818 -0.707177 17 1 0 -1.707276 -2.228110 -0.920129 18 1 0 -1.665768 -0.833476 -2.008185 19 8 0 -1.043391 1.003935 -0.191672 20 8 0 -2.242795 1.410083 0.111858 21 8 0 1.745293 1.412119 -0.208812 22 1 0 0.867389 1.797153 -0.164776 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.087938 0.000000 3 H 1.768237 1.088518 0.000000 4 H 1.769348 1.089809 1.768464 0.000000 5 C 2.147593 1.516174 2.167628 2.139269 0.000000 6 C 3.478961 2.545208 2.792080 2.814105 1.526633 7 H 3.732065 2.735747 3.080652 2.558402 2.108001 8 H 4.284062 3.474009 3.807875 3.767046 2.151550 9 C 4.140946 3.168416 2.843265 3.556931 2.610674 10 H 3.714697 2.765627 2.120223 3.165235 2.766830 11 C 5.456666 4.408713 4.080763 4.516044 3.899871 12 H 5.480276 4.394291 4.117302 4.240920 4.122577 13 H 6.122388 5.109201 4.584078 5.293730 4.727992 14 H 6.051381 5.028230 4.872027 5.133932 4.229267 15 C 2.727757 2.512129 3.465013 2.772697 1.515915 16 H 2.492518 2.729416 3.725804 3.091542 2.152538 17 H 3.106840 2.781703 3.785260 2.597474 2.140388 18 H 3.716934 3.458349 4.298191 3.776043 2.156574 19 O 2.684008 2.428455 2.675837 3.379005 1.488628 20 O 2.515312 2.800526 3.138811 3.807201 2.329139 21 O 4.777839 3.997246 3.622867 4.643451 3.225885 22 H 4.268360 3.659093 3.351061 4.476663 2.857348 6 7 8 9 10 6 C 0.000000 7 H 1.092522 0.000000 8 H 1.092393 1.757166 0.000000 9 C 1.529027 2.145989 2.134329 0.000000 10 H 2.160077 2.583637 3.038398 1.096178 0.000000 11 C 2.506500 2.610689 2.819291 1.515087 2.134197 12 H 2.789664 2.454954 3.275398 2.158635 2.455220 13 H 3.450053 3.650938 3.764371 2.143494 2.481666 14 H 2.725630 2.844894 2.604806 2.151679 3.045801 15 C 2.510450 2.758608 2.652070 3.917529 4.223633 16 H 3.457437 3.748498 3.659626 4.739310 4.893919 17 H 2.775602 2.577187 2.989865 4.252304 4.528851 18 H 2.727138 3.111090 2.410888 4.132544 4.674645 19 O 2.377153 3.318094 2.665540 2.897798 3.079698 20 O 3.575930 4.398408 3.871349 4.130939 4.124654 21 O 2.442582 3.346679 2.580212 1.418266 2.061037 22 H 2.548184 3.584568 2.704809 1.943329 2.358398 11 12 13 14 15 11 C 0.000000 12 H 1.090108 0.000000 13 H 1.088513 1.771036 0.000000 14 H 1.090707 1.773853 1.766423 0.000000 15 C 5.010170 5.140824 5.954208 5.106942 0.000000 16 H 5.952756 6.091656 6.842195 6.120034 1.088063 17 H 5.114645 5.025754 6.130198 5.203481 1.089875 18 H 5.124360 5.392381 6.074463 5.000709 1.089292 19 O 4.359749 4.887605 4.974374 4.648689 2.427622 20 O 5.620423 6.094618 6.195781 5.948968 2.810517 21 O 2.348939 3.309245 2.545706 2.641228 4.474879 22 H 3.189488 4.053137 3.459660 3.484047 4.084788 16 17 18 19 20 16 H 0.000000 17 H 1.769596 0.000000 18 H 1.773357 1.769348 0.000000 19 O 2.694232 3.378980 2.657659 0.000000 20 O 2.538534 3.819453 3.140239 1.302174 0.000000 21 O 5.189027 5.067294 4.462710 2.818451 4.000960 22 H 4.645221 4.837582 4.090875 2.069058 3.146363 21 22 21 O 0.000000 22 H 0.959638 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 1 0 -2.172709 -0.551657 1.676823 2 6 0 -1.144813 -0.801729 1.422848 3 1 0 -0.478863 -0.260231 2.092297 4 1 0 -0.997420 -1.870482 1.576880 5 6 0 -0.871870 -0.463490 -0.029694 6 6 0 0.572701 -0.716744 -0.453586 7 1 0 0.753359 -1.781193 -0.286510 8 1 0 0.671388 -0.539330 -1.526948 9 6 0 1.664604 0.084358 0.256278 10 1 0 1.468501 0.099106 1.334672 11 6 0 3.026987 -0.535771 0.022098 12 1 0 3.079426 -1.533403 0.458349 13 1 0 3.796814 0.085737 0.475923 14 1 0 3.230695 -0.607373 -1.047022 15 6 0 -1.846243 -1.153802 -0.963537 16 1 0 -2.871140 -0.913556 -0.688313 17 1 0 -1.710008 -2.232923 -0.894502 18 1 0 -1.673549 -0.847575 -1.994535 19 8 0 -1.045356 1.005597 -0.196124 20 8 0 -2.243841 1.413602 0.108545 21 8 0 1.742985 1.415275 -0.227452 22 1 0 0.865016 1.800149 -0.183320 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5701017 1.0545319 0.9129856 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 508.9396974189 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 = 508.9249724600 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: "c5t-oh-avtz-r13.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.004005 -0.001422 -0.000811 Ang= 0.50 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 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) = -462.051114225 A.U. after 16 cycles NFock= 16 Conv=0.54D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, 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 1 0.000116867 -0.000197582 0.000218391 2 6 -0.000209214 -0.000671260 0.000899271 3 1 -0.000455000 -0.000160608 0.000182584 4 1 0.000013292 0.000122240 0.000175651 5 6 0.000877503 0.003298017 -0.000855749 6 6 -0.000137789 -0.001695661 0.000609060 7 1 0.000076634 0.000050065 -0.000410369 8 1 0.000205642 0.000016561 -0.000027511 9 6 0.001370602 0.001538381 -0.001712616 10 1 0.000338147 -0.000172347 0.000129246 11 6 0.000561570 -0.000452384 0.000722806 12 1 0.000209451 0.000010163 -0.000065586 13 1 0.000282779 -0.000166952 -0.000073906 14 1 0.000002433 -0.000010919 -0.000024539 15 6 -0.000530887 -0.000657432 -0.000328236 16 1 -0.000074482 -0.000228762 -0.000222502 17 1 -0.000095229 0.000101550 -0.000128402 18 1 -0.000116858 -0.000111231 -0.000105853 19 8 -0.005736500 -0.001485880 0.001669888 20 8 0.003940852 0.000620863 -0.001305127 21 8 -0.001424548 -0.000638916 0.001188376 22 1 0.000784735 0.000892094 -0.000534877 ------------------------------------------------------------------- Cartesian Forces: Max 0.005736500 RMS 0.001155990 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004685776 RMS 0.000786238 Search for a local minimum. Step number 2 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.48D-03 DEPred=-1.57D-03 R= 9.41D-01 TightC=F SS= 1.41D+00 RLast= 1.18D-01 DXNew= 5.0454D-01 3.5355D-01 Trust test= 9.41D-01 RLast= 1.18D-01 DXMaxT set to 3.54D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00232 0.00301 0.00384 0.00393 Eigenvalues --- 0.00421 0.01287 0.03033 0.03826 0.04455 Eigenvalues --- 0.04693 0.04863 0.05547 0.05616 0.05623 Eigenvalues --- 0.05756 0.05774 0.05778 0.06172 0.06711 Eigenvalues --- 0.07205 0.09020 0.12704 0.15936 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16207 0.16272 0.16354 Eigenvalues --- 0.16731 0.19715 0.22122 0.24764 0.28372 Eigenvalues --- 0.28851 0.29558 0.29721 0.30703 0.32840 Eigenvalues --- 0.33585 0.33884 0.33964 0.34085 0.34126 Eigenvalues --- 0.34165 0.34197 0.34256 0.34312 0.34375 Eigenvalues --- 0.34408 0.36164 0.41094 0.52168 0.57670 RFO step: Lambda=-2.68213901D-04 EMin= 2.29948145D-03 Quartic linear search produced a step of -0.05529. Iteration 1 RMS(Cart)= 0.01617508 RMS(Int)= 0.00013051 Iteration 2 RMS(Cart)= 0.00015414 RMS(Int)= 0.00000708 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000708 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05591 -0.00011 0.00058 -0.00176 -0.00119 2.05472 R2 2.05700 -0.00024 0.00059 -0.00216 -0.00158 2.05542 R3 2.05944 -0.00009 0.00062 -0.00184 -0.00122 2.05822 R4 2.86515 0.00172 0.00132 0.00212 0.00344 2.86859 R5 2.88492 0.00231 0.00147 0.00391 0.00537 2.89029 R6 2.86466 0.00141 0.00128 0.00123 0.00251 2.86718 R7 2.81310 -0.00069 0.00173 -0.00644 -0.00471 2.80839 R8 2.06457 -0.00010 0.00061 -0.00182 -0.00121 2.06336 R9 2.06432 0.00005 0.00056 -0.00130 -0.00074 2.06358 R10 2.88944 0.00185 0.00139 0.00263 0.00401 2.89346 R11 2.07148 0.00006 0.00055 -0.00122 -0.00067 2.07081 R12 2.86310 0.00112 0.00115 0.00061 0.00175 2.86485 R13 2.68013 -0.00002 0.00128 -0.00331 -0.00202 2.67811 R14 2.06001 -0.00003 0.00064 -0.00170 -0.00106 2.05894 R15 2.05699 0.00007 0.00064 -0.00144 -0.00080 2.05620 R16 2.06114 0.00003 0.00060 -0.00147 -0.00086 2.06027 R17 2.05614 -0.00004 0.00058 -0.00158 -0.00100 2.05514 R18 2.05956 -0.00012 0.00060 -0.00187 -0.00127 2.05830 R19 2.05846 0.00005 0.00061 -0.00143 -0.00082 2.05764 R20 2.46075 -0.00374 0.00192 -0.01057 -0.00866 2.45210 R21 1.81345 -0.00038 0.00122 -0.00378 -0.00256 1.81089 A1 1.89665 -0.00040 -0.00025 -0.00165 -0.00190 1.89475 A2 1.89674 -0.00023 -0.00024 -0.00116 -0.00140 1.89535 A3 1.92032 0.00026 0.00023 0.00078 0.00101 1.92134 A4 1.89461 -0.00027 -0.00024 -0.00065 -0.00089 1.89372 A5 1.94774 0.00050 0.00025 0.00251 0.00276 1.95051 A6 1.90693 0.00011 0.00021 0.00006 0.00027 1.90720 A7 1.98160 0.00024 0.00029 -0.00013 0.00013 1.98173 A8 1.95290 -0.00018 -0.00001 -0.00413 -0.00415 1.94875 A9 1.88209 0.00011 -0.00006 0.00440 0.00433 1.88642 A10 1.94080 -0.00042 0.00007 -0.00561 -0.00555 1.93525 A11 1.81620 0.00028 -0.00020 0.00594 0.00574 1.82194 A12 1.88138 0.00001 -0.00014 0.00079 0.00066 1.88205 A13 1.85005 -0.00058 -0.00006 0.00028 0.00020 1.85025 A14 1.90855 -0.00056 -0.00016 -0.00208 -0.00223 1.90632 A15 2.04869 0.00222 0.00060 0.00927 0.00986 2.05855 A16 1.86874 0.00020 -0.00028 -0.00328 -0.00357 1.86518 A17 1.89799 -0.00052 0.00006 -0.00026 -0.00023 1.89776 A18 1.88238 -0.00089 -0.00023 -0.00482 -0.00505 1.87733 A19 1.91349 -0.00002 0.00006 -0.00176 -0.00170 1.91178 A20 1.93471 -0.00005 0.00034 -0.00009 0.00024 1.93495 A21 1.95280 0.00043 0.00014 0.00504 0.00517 1.95797 A22 1.89487 -0.00028 -0.00015 -0.00563 -0.00578 1.88909 A23 1.91007 -0.00013 -0.00021 -0.00069 -0.00089 1.90917 A24 1.85634 0.00004 -0.00020 0.00292 0.00271 1.85905 A25 1.93476 0.00024 0.00014 0.00112 0.00126 1.93602 A26 1.91538 0.00044 0.00008 0.00263 0.00271 1.91809 A27 1.92444 -0.00014 0.00026 -0.00174 -0.00149 1.92295 A28 1.89828 -0.00029 -0.00017 -0.00075 -0.00093 1.89736 A29 1.89991 -0.00011 -0.00010 -0.00082 -0.00092 1.89900 A30 1.89027 -0.00017 -0.00022 -0.00049 -0.00071 1.88956 A31 1.92738 0.00041 0.00024 0.00202 0.00226 1.92964 A32 1.90871 0.00008 0.00025 -0.00041 -0.00016 1.90855 A33 1.93172 0.00016 0.00019 0.00046 0.00065 1.93237 A34 1.89689 -0.00024 -0.00020 -0.00089 -0.00109 1.89580 A35 1.90358 -0.00025 -0.00027 -0.00034 -0.00061 1.90297 A36 1.89493 -0.00018 -0.00023 -0.00092 -0.00115 1.89378 A37 1.97177 0.00469 0.00088 0.01543 0.01631 1.98808 A38 1.88611 0.00225 0.00063 0.01165 0.01228 1.89839 D1 3.08996 0.00046 -0.00033 0.02555 0.02522 3.11518 D2 -0.97876 -0.00007 0.00000 0.01425 0.01426 -0.96450 D3 1.08734 -0.00009 -0.00021 0.01558 0.01537 1.10271 D4 0.98312 0.00045 -0.00034 0.02545 0.02510 1.00823 D5 -3.08559 -0.00008 -0.00001 0.01415 0.01415 -3.07145 D6 -1.01949 -0.00010 -0.00023 0.01548 0.01525 -1.00424 D7 -1.11221 0.00040 -0.00035 0.02463 0.02429 -1.08792 D8 1.10226 -0.00013 -0.00002 0.01334 0.01333 1.11559 D9 -3.11483 -0.00015 -0.00023 0.01467 0.01444 -3.10039 D10 1.04257 -0.00005 -0.00074 0.00621 0.00547 1.04804 D11 3.05165 -0.00039 -0.00118 0.00153 0.00035 3.05200 D12 -1.08098 -0.00038 -0.00118 0.00024 -0.00094 -1.08192 D13 -1.17823 0.00035 -0.00103 0.01667 0.01564 -1.16259 D14 0.83085 0.00001 -0.00147 0.01199 0.01052 0.84138 D15 2.98141 0.00002 -0.00146 0.01071 0.00923 2.99065 D16 3.08405 0.00038 -0.00079 0.01509 0.01431 3.09836 D17 -1.19006 0.00003 -0.00122 0.01041 0.00919 -1.18086 D18 0.96050 0.00005 -0.00122 0.00912 0.00790 0.96840 D19 0.96823 0.00003 0.00002 -0.00067 -0.00067 0.96756 D20 -1.11837 0.00003 -0.00004 -0.00057 -0.00062 -1.11899 D21 3.07795 0.00010 -0.00003 0.00054 0.00050 3.07846 D22 -3.07861 -0.00013 0.00046 -0.00876 -0.00829 -3.08690 D23 1.11797 -0.00013 0.00041 -0.00865 -0.00824 1.10973 D24 -0.96889 -0.00006 0.00042 -0.00754 -0.00712 -0.97600 D25 -1.09829 0.00000 0.00018 -0.00415 -0.00397 -1.10226 D26 3.09829 -0.00001 0.00012 -0.00404 -0.00392 3.09437 D27 1.01143 0.00006 0.00014 -0.00293 -0.00280 1.00864 D28 -1.04552 0.00019 -0.00028 -0.00189 -0.00216 -1.04768 D29 3.12813 -0.00030 -0.00049 -0.00699 -0.00748 3.12065 D30 1.06588 0.00004 -0.00041 -0.00388 -0.00428 1.06160 D31 0.77206 0.00022 0.00045 -0.00571 -0.00526 0.76681 D32 2.86377 -0.00018 0.00051 -0.01388 -0.01336 2.85040 D33 -1.35041 0.00012 0.00058 -0.00698 -0.00639 -1.35680 D34 -1.32647 -0.00015 0.00005 -0.01230 -0.01225 -1.33873 D35 0.76523 -0.00055 0.00012 -0.02048 -0.02036 0.74487 D36 2.83423 -0.00025 0.00018 -0.01357 -0.01339 2.82085 D37 2.93588 0.00036 0.00047 -0.00574 -0.00527 2.93061 D38 -1.25560 -0.00004 0.00054 -0.01391 -0.01338 -1.26898 D39 0.81340 0.00026 0.00061 -0.00701 -0.00640 0.80700 D40 -1.11290 0.00029 -0.00008 0.00448 0.00440 -1.10850 D41 3.07308 0.00022 0.00000 0.00300 0.00299 3.07607 D42 0.99227 0.00023 0.00006 0.00304 0.00309 0.99536 D43 0.98989 0.00006 0.00011 -0.00134 -0.00123 0.98867 D44 -1.10731 -0.00002 0.00018 -0.00283 -0.00264 -1.10995 D45 3.09507 -0.00001 0.00025 -0.00279 -0.00254 3.09253 D46 3.04377 -0.00022 -0.00032 -0.00345 -0.00377 3.04000 D47 0.94656 -0.00030 -0.00024 -0.00493 -0.00518 0.94138 D48 -1.13425 -0.00029 -0.00018 -0.00489 -0.00508 -1.13932 D49 0.91567 -0.00006 0.00034 -0.00577 -0.00544 0.91024 D50 -1.20877 -0.00022 0.00032 -0.00641 -0.00610 -1.21487 D51 3.03065 0.00016 0.00071 -0.00103 -0.00031 3.03033 Item Value Threshold Converged? Maximum Force 0.004686 0.000450 NO RMS Force 0.000786 0.000300 NO Maximum Displacement 0.056430 0.001800 NO RMS Displacement 0.016159 0.001200 NO Predicted change in Energy=-1.387647D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.191476 -0.598353 1.661852 2 6 0 -1.155885 -0.819003 1.414650 3 1 0 -0.512192 -0.268869 2.097342 4 1 0 -0.983533 -1.884559 1.560125 5 6 0 -0.877712 -0.459566 -0.033704 6 6 0 0.571516 -0.704920 -0.456600 7 1 0 0.751723 -1.771714 -0.309351 8 1 0 0.671484 -0.511440 -1.526665 9 6 0 1.671375 0.083127 0.260140 10 1 0 1.474836 0.088965 1.338179 11 6 0 3.028568 -0.551528 0.028752 12 1 0 3.068450 -1.552228 0.457842 13 1 0 3.804983 0.056571 0.488469 14 1 0 3.235020 -0.618792 -1.039658 15 6 0 -1.841481 -1.153642 -0.977865 16 1 0 -2.870410 -0.930761 -0.705172 17 1 0 -1.691603 -2.230877 -0.918954 18 1 0 -1.669768 -0.836501 -2.005264 19 8 0 -1.064662 1.006532 -0.189260 20 8 0 -2.260123 1.418137 0.102635 21 8 0 1.765455 1.417409 -0.208144 22 1 0 0.896555 1.819697 -0.169618 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.087310 0.000000 3 H 1.765844 1.087684 0.000000 4 H 1.767428 1.089164 1.766697 0.000000 5 C 2.149453 1.517993 2.170558 2.140582 0.000000 6 C 3.483291 2.549216 2.808412 2.806582 1.529477 7 H 3.731600 2.742044 3.106155 2.553191 2.110159 8 H 4.286110 3.476378 3.820125 3.762022 2.152123 9 C 4.165433 3.184358 2.875270 3.551096 2.622728 10 H 3.744198 2.784053 2.157002 3.160322 2.778026 11 C 5.469742 4.416096 4.110468 4.496557 3.907861 12 H 5.479629 4.392961 4.141976 4.212367 4.124041 13 H 6.145184 5.121978 4.618700 5.276961 4.739904 14 H 6.061801 5.034259 4.899471 5.114413 4.236963 15 C 2.720101 2.511205 3.465072 2.776996 1.517245 16 H 2.484804 2.728687 3.722012 3.098646 2.154934 17 H 3.094441 2.779584 3.786624 2.601371 2.140941 18 H 3.711689 3.458351 4.300414 3.779066 2.157889 19 O 2.696662 2.431754 2.675896 3.380139 1.486133 20 O 2.549922 2.818780 3.143264 3.829068 2.335684 21 O 4.818453 4.021098 3.653283 4.646149 3.246505 22 H 4.328647 3.699345 3.389068 4.499806 2.891632 6 7 8 9 10 6 C 0.000000 7 H 1.091882 0.000000 8 H 1.092002 1.754019 0.000000 9 C 1.531151 2.147211 2.132126 0.000000 10 H 2.160433 2.588315 3.035324 1.095824 0.000000 11 C 2.509223 2.605224 2.824319 1.516015 2.130472 12 H 2.790845 2.450302 3.281304 2.159928 2.451144 13 H 3.453742 3.647128 3.768583 2.145955 2.480452 14 H 2.727935 2.833609 2.611593 2.151081 3.041919 15 C 2.509108 2.748387 2.651150 3.924590 4.231559 16 H 3.458272 3.739482 3.660013 4.752642 4.908797 17 H 2.768396 2.559743 2.984955 4.249058 4.527985 18 H 2.727458 3.100704 2.411676 4.140170 4.682268 19 O 2.382775 3.321495 2.665913 2.922419 3.102265 20 O 3.583057 4.406371 3.869393 4.154965 4.152492 21 O 2.447754 3.347895 2.579870 1.417197 2.059207 22 H 2.561582 3.597046 2.706739 1.949542 2.367128 11 12 13 14 15 11 C 0.000000 12 H 1.089545 0.000000 13 H 1.088092 1.769648 0.000000 14 H 1.090250 1.772443 1.765261 0.000000 15 C 5.009311 5.131037 5.957962 5.104972 0.000000 16 H 5.956543 6.083492 6.852772 6.122539 1.087535 17 H 5.098859 5.001423 6.117656 5.185074 1.089205 18 H 5.127650 5.387937 6.081873 5.003672 1.088858 19 O 4.385158 4.903938 5.007513 4.674625 2.427282 20 O 5.644050 6.110886 6.228021 5.970805 2.820778 21 O 2.351231 3.310600 2.548887 2.645213 4.495860 22 H 3.194924 4.059644 3.464195 3.488785 4.121996 16 17 18 19 20 16 H 0.000000 17 H 1.767934 0.000000 18 H 1.772192 1.767719 0.000000 19 O 2.698147 3.377325 2.657216 0.000000 20 O 2.557797 3.831731 3.142475 1.297594 0.000000 21 O 5.220363 5.076070 4.484474 2.859849 4.037557 22 H 4.694877 4.864896 4.124439 2.123204 3.193742 21 22 21 O 0.000000 22 H 0.958284 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 1 0 -2.183133 -0.593859 1.671950 2 6 0 -1.148040 -0.813715 1.421973 3 1 0 -0.502899 -0.259931 2.100333 4 1 0 -0.973391 -1.878424 1.570868 5 6 0 -0.875514 -0.459294 -0.028689 6 6 0 0.572642 -0.703829 -0.455708 7 1 0 0.755154 -1.769757 -0.305061 8 1 0 0.668559 -0.514230 -1.526838 9 6 0 1.673664 0.088756 0.254211 10 1 0 1.480870 0.098342 1.332899 11 6 0 3.031108 -0.544506 0.020489 12 1 0 3.074165 -1.543508 0.453213 13 1 0 3.808096 0.066621 0.475196 14 1 0 3.233952 -0.615466 -1.048373 15 6 0 -1.841397 -1.158542 -0.966856 16 1 0 -2.869744 -0.936347 -0.691420 17 1 0 -1.689504 -2.235295 -0.904401 18 1 0 -1.673795 -0.845003 -1.996038 19 8 0 -1.065469 1.005891 -0.189127 20 8 0 -2.260597 1.416603 0.105379 21 8 0 1.763871 1.421412 -0.219433 22 1 0 0.894436 1.822394 -0.179396 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5598324 1.0463450 0.9054800 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 507.8853659859 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 = 507.8706420687 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.87D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "c5t-oh-avtz-r13.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001981 0.000341 -0.000475 Ang= -0.24 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 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) = -462.051211615 A.U. after 16 cycles NFock= 16 Conv=0.28D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, 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 1 -0.000388397 0.000091399 0.000185318 2 6 -0.000037063 -0.000064017 0.000036976 3 1 0.000297172 0.000293155 0.000258522 4 1 0.000073220 -0.000298912 0.000090596 5 6 -0.000059946 0.001424669 -0.000146169 6 6 -0.000100155 0.000173982 0.000118714 7 1 -0.000055574 -0.000184984 0.000027938 8 1 -0.000007048 0.000051729 -0.000483441 9 6 -0.000152393 0.000531183 0.000126392 10 1 -0.000189428 -0.000019383 0.000556390 11 6 0.000032598 0.000056533 -0.000209867 12 1 -0.000040853 -0.000243625 0.000139761 13 1 0.000246978 0.000174270 0.000115122 14 1 0.000217115 -0.000085998 -0.000405974 15 6 -0.000148321 -0.000350262 -0.000181089 16 1 -0.000351344 0.000086252 0.000006325 17 1 -0.000041944 -0.000340220 -0.000039544 18 1 -0.000006550 0.000071765 -0.000355921 19 8 0.001190875 -0.000444355 0.000005352 20 8 0.000165825 -0.000496876 0.000092689 21 8 0.000233595 -0.000706256 0.000083565 22 1 -0.000878362 0.000279954 -0.000021655 ------------------------------------------------------------------- Cartesian Forces: Max 0.001424669 RMS 0.000346337 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001642728 RMS 0.000362859 Search for a local minimum. Step number 3 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -9.74D-05 DEPred=-1.39D-04 R= 7.02D-01 TightC=F SS= 1.41D+00 RLast= 8.14D-02 DXNew= 5.9459D-01 2.4413D-01 Trust test= 7.02D-01 RLast= 8.14D-02 DXMaxT set to 3.54D-01 ITU= 1 1 0 Eigenvalues --- 0.00227 0.00251 0.00302 0.00381 0.00395 Eigenvalues --- 0.00421 0.01279 0.02912 0.03986 0.04500 Eigenvalues --- 0.04734 0.04804 0.05526 0.05602 0.05616 Eigenvalues --- 0.05745 0.05769 0.05773 0.06404 0.06707 Eigenvalues --- 0.07335 0.09133 0.12776 0.15296 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16015 0.16038 0.16196 0.16538 Eigenvalues --- 0.16910 0.19822 0.22673 0.25705 0.28366 Eigenvalues --- 0.28722 0.29521 0.29769 0.30347 0.33561 Eigenvalues --- 0.33860 0.33957 0.34079 0.34121 0.34164 Eigenvalues --- 0.34196 0.34254 0.34276 0.34373 0.34405 Eigenvalues --- 0.35508 0.37443 0.41550 0.52997 0.55204 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.87529481D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.77798 0.22202 Iteration 1 RMS(Cart)= 0.02774160 RMS(Int)= 0.00024101 Iteration 2 RMS(Cart)= 0.00037950 RMS(Int)= 0.00000307 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000307 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05472 0.00043 0.00026 0.00015 0.00041 2.05513 R2 2.05542 0.00049 0.00035 0.00007 0.00042 2.05584 R3 2.05822 0.00032 0.00027 -0.00013 0.00014 2.05836 R4 2.86859 0.00055 -0.00076 0.00286 0.00210 2.87069 R5 2.89029 -0.00067 -0.00119 0.00062 -0.00058 2.88972 R6 2.86718 0.00095 -0.00056 0.00340 0.00284 2.87002 R7 2.80839 -0.00111 0.00105 -0.00568 -0.00464 2.80375 R8 2.06336 0.00018 0.00027 -0.00043 -0.00016 2.06320 R9 2.06358 0.00048 0.00016 0.00052 0.00069 2.06427 R10 2.89346 -0.00021 -0.00089 0.00116 0.00027 2.89373 R11 2.07081 0.00058 0.00015 0.00080 0.00095 2.07176 R12 2.86485 0.00050 -0.00039 0.00188 0.00149 2.86635 R13 2.67811 -0.00046 0.00045 -0.00233 -0.00188 2.67624 R14 2.05894 0.00028 0.00024 -0.00014 0.00010 2.05904 R15 2.05620 0.00032 0.00018 0.00010 0.00028 2.05647 R16 2.06027 0.00044 0.00019 0.00036 0.00055 2.06082 R17 2.05514 0.00035 0.00022 0.00008 0.00030 2.05544 R18 2.05830 0.00033 0.00028 -0.00012 0.00016 2.05846 R19 2.05764 0.00036 0.00018 0.00017 0.00035 2.05800 R20 2.45210 -0.00029 0.00192 -0.00554 -0.00362 2.44848 R21 1.81089 0.00091 0.00057 -0.00042 0.00015 1.81104 A1 1.89475 -0.00003 0.00042 -0.00125 -0.00083 1.89392 A2 1.89535 -0.00005 0.00031 -0.00053 -0.00022 1.89512 A3 1.92134 0.00014 -0.00022 0.00120 0.00097 1.92231 A4 1.89372 0.00001 0.00020 -0.00053 -0.00033 1.89339 A5 1.95051 -0.00014 -0.00061 0.00056 -0.00005 1.95046 A6 1.90720 0.00007 -0.00006 0.00049 0.00043 1.90763 A7 1.98173 0.00009 -0.00003 0.00000 -0.00002 1.98171 A8 1.94875 -0.00012 0.00092 -0.00042 0.00050 1.94925 A9 1.88642 0.00004 -0.00096 0.00146 0.00049 1.88692 A10 1.93525 0.00022 0.00123 -0.00109 0.00015 1.93539 A11 1.82194 -0.00058 -0.00127 -0.00268 -0.00395 1.81799 A12 1.88205 0.00033 -0.00015 0.00288 0.00273 1.88478 A13 1.85025 0.00059 -0.00004 0.00367 0.00363 1.85388 A14 1.90632 0.00031 0.00050 -0.00256 -0.00208 1.90424 A15 2.05855 -0.00164 -0.00219 -0.00115 -0.00334 2.05521 A16 1.86518 -0.00023 0.00079 -0.00072 0.00008 1.86526 A17 1.89776 0.00053 0.00005 0.00339 0.00345 1.90121 A18 1.87733 0.00054 0.00112 -0.00250 -0.00139 1.87594 A19 1.91178 0.00003 0.00038 -0.00102 -0.00064 1.91114 A20 1.93495 0.00027 -0.00005 0.00131 0.00127 1.93622 A21 1.95797 -0.00067 -0.00115 -0.00131 -0.00246 1.95552 A22 1.88909 -0.00002 0.00128 -0.00086 0.00042 1.88951 A23 1.90917 0.00006 0.00020 -0.00106 -0.00087 1.90831 A24 1.85905 0.00034 -0.00060 0.00301 0.00241 1.86146 A25 1.93602 -0.00013 -0.00028 -0.00008 -0.00036 1.93566 A26 1.91809 0.00001 -0.00060 0.00142 0.00082 1.91891 A27 1.92295 0.00023 0.00033 0.00038 0.00071 1.92366 A28 1.89736 0.00002 0.00021 -0.00059 -0.00038 1.89697 A29 1.89900 -0.00004 0.00020 -0.00058 -0.00037 1.89862 A30 1.88956 -0.00010 0.00016 -0.00059 -0.00044 1.88912 A31 1.92964 0.00004 -0.00050 0.00126 0.00076 1.93040 A32 1.90855 0.00013 0.00004 0.00061 0.00064 1.90919 A33 1.93237 0.00006 -0.00015 0.00052 0.00038 1.93275 A34 1.89580 -0.00007 0.00024 -0.00075 -0.00051 1.89529 A35 1.90297 -0.00009 0.00013 -0.00090 -0.00076 1.90221 A36 1.89378 -0.00008 0.00026 -0.00081 -0.00055 1.89322 A37 1.98808 -0.00108 -0.00362 0.00512 0.00150 1.98958 A38 1.89839 -0.00016 -0.00273 0.00561 0.00289 1.90127 D1 3.11518 -0.00033 -0.00560 0.01053 0.00493 3.12010 D2 -0.96450 -0.00006 -0.00317 0.00869 0.00552 -0.95898 D3 1.10271 0.00031 -0.00341 0.01289 0.00948 1.11219 D4 1.00823 -0.00029 -0.00557 0.01092 0.00535 1.01357 D5 -3.07145 -0.00003 -0.00314 0.00908 0.00594 -3.06551 D6 -1.00424 0.00034 -0.00339 0.01328 0.00990 -0.99434 D7 -1.08792 -0.00026 -0.00539 0.01090 0.00551 -1.08242 D8 1.11559 0.00001 -0.00296 0.00906 0.00610 1.12169 D9 -3.10039 0.00037 -0.00321 0.01326 0.01006 -3.09033 D10 1.04804 0.00006 -0.00121 0.00023 -0.00098 1.04705 D11 3.05200 0.00025 -0.00008 0.00007 -0.00001 3.05199 D12 -1.08192 -0.00001 0.00021 -0.00642 -0.00620 -1.08812 D13 -1.16259 -0.00002 -0.00347 0.00171 -0.00176 -1.16435 D14 0.84138 0.00016 -0.00234 0.00155 -0.00079 0.84059 D15 2.99065 -0.00010 -0.00205 -0.00494 -0.00698 2.98366 D16 3.09836 -0.00020 -0.00318 0.00032 -0.00286 3.09550 D17 -1.18086 -0.00002 -0.00204 0.00016 -0.00189 -1.18275 D18 0.96840 -0.00027 -0.00175 -0.00633 -0.00808 0.96033 D19 0.96756 0.00003 0.00015 0.00208 0.00223 0.96979 D20 -1.11899 0.00001 0.00014 0.00185 0.00199 -1.11700 D21 3.07846 -0.00001 -0.00011 0.00214 0.00203 3.08049 D22 -3.08690 0.00023 0.00184 0.00088 0.00271 -3.08418 D23 1.10973 0.00021 0.00183 0.00064 0.00247 1.11220 D24 -0.97600 0.00019 0.00158 0.00093 0.00251 -0.97349 D25 -1.10226 -0.00016 0.00088 -0.00127 -0.00039 -1.10264 D26 3.09437 -0.00018 0.00087 -0.00150 -0.00063 3.09374 D27 1.00864 -0.00020 0.00062 -0.00121 -0.00059 1.00805 D28 -1.04768 -0.00003 0.00048 0.00908 0.00956 -1.03813 D29 3.12065 0.00015 0.00166 0.00979 0.01145 3.13211 D30 1.06160 0.00004 0.00095 0.01106 0.01201 1.07361 D31 0.76681 0.00010 0.00117 0.04480 0.04596 0.81277 D32 2.85040 0.00027 0.00297 0.04390 0.04687 2.89727 D33 -1.35680 0.00045 0.00142 0.04773 0.04915 -1.30766 D34 -1.33873 0.00004 0.00272 0.03794 0.04066 -1.29806 D35 0.74487 0.00021 0.00452 0.03705 0.04157 0.78644 D36 2.82085 0.00039 0.00297 0.04088 0.04385 2.86469 D37 2.93061 -0.00023 0.00117 0.03836 0.03954 2.97015 D38 -1.26898 -0.00007 0.00297 0.03747 0.04044 -1.22854 D39 0.80700 0.00011 0.00142 0.04130 0.04272 0.84972 D40 -1.10850 -0.00023 -0.00098 -0.00071 -0.00168 -1.11018 D41 3.07607 -0.00019 -0.00066 -0.00085 -0.00151 3.07456 D42 0.99536 -0.00022 -0.00069 -0.00123 -0.00192 0.99345 D43 0.98867 -0.00004 0.00027 -0.00171 -0.00144 0.98723 D44 -1.10995 0.00000 0.00059 -0.00185 -0.00126 -1.11121 D45 3.09253 -0.00003 0.00056 -0.00223 -0.00167 3.09086 D46 3.04000 0.00020 0.00084 -0.00180 -0.00097 3.03903 D47 0.94138 0.00025 0.00115 -0.00194 -0.00079 0.94059 D48 -1.13932 0.00022 0.00113 -0.00233 -0.00120 -1.14053 D49 0.91024 -0.00023 0.00121 -0.00736 -0.00615 0.90409 D50 -1.21487 0.00013 0.00135 -0.00445 -0.00310 -1.21797 D51 3.03033 -0.00006 0.00007 -0.00453 -0.00447 3.02586 Item Value Threshold Converged? Maximum Force 0.001643 0.000450 NO RMS Force 0.000363 0.000300 NO Maximum Displacement 0.095785 0.001800 NO RMS Displacement 0.027758 0.001200 NO Predicted change in Energy=-5.012455D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.204616 -0.577903 1.652545 2 6 0 -1.167935 -0.805505 1.415463 3 1 0 -0.527679 -0.251077 2.098264 4 1 0 -1.001385 -1.870248 1.573663 5 6 0 -0.875445 -0.461648 -0.035014 6 6 0 0.574230 -0.724306 -0.444671 7 1 0 0.747331 -1.790661 -0.286738 8 1 0 0.681804 -0.540942 -1.516150 9 6 0 1.672094 0.068455 0.270232 10 1 0 1.491029 0.051155 1.351364 11 6 0 3.037284 -0.537982 0.007200 12 1 0 3.101129 -1.545016 0.418328 13 1 0 3.810533 0.075441 0.465527 14 1 0 3.229017 -0.583786 -1.065376 15 6 0 -1.839783 -1.154996 -0.981541 16 1 0 -2.868849 -0.918182 -0.720739 17 1 0 -1.703023 -2.233373 -0.911170 18 1 0 -1.655968 -0.850272 -2.010801 19 8 0 -1.040810 1.003048 -0.204202 20 8 0 -2.226835 1.436399 0.086197 21 8 0 1.732406 1.411921 -0.173718 22 1 0 0.856594 1.797163 -0.118931 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.087528 0.000000 3 H 1.765672 1.087904 0.000000 4 H 1.767524 1.089240 1.766725 0.000000 5 C 2.151294 1.519102 2.171672 2.141929 0.000000 6 C 3.484499 2.549869 2.811524 2.805249 1.529171 7 H 3.734379 2.745225 3.111945 2.554493 2.112591 8 H 4.286422 3.476476 3.822416 3.761267 2.150599 9 C 4.166226 3.184513 2.877986 3.550351 2.619950 10 H 3.760879 2.794291 2.173564 3.154890 2.790199 11 C 5.494204 4.442819 4.142925 4.532063 3.913702 12 H 5.532588 4.445904 4.202940 4.274482 4.146366 13 H 6.165864 5.144276 4.646775 5.307374 4.743142 14 H 6.075482 5.053405 4.922608 5.149350 4.233576 15 C 2.721130 2.513792 3.467548 2.782726 1.518747 16 H 2.487864 2.732977 3.724632 3.107753 2.156919 17 H 3.092703 2.781789 3.790465 2.607404 2.142789 18 H 3.714203 3.461136 4.303079 3.783809 2.159625 19 O 2.702102 2.431119 2.671607 3.379081 1.483679 20 O 2.551736 2.813246 3.127799 3.827297 2.333137 21 O 4.774387 3.981765 3.610464 4.615148 3.214092 22 H 4.260290 3.636889 3.320761 4.445994 2.847671 6 7 8 9 10 6 C 0.000000 7 H 1.091796 0.000000 8 H 1.092365 1.754293 0.000000 9 C 1.531293 2.149817 2.131478 0.000000 10 H 2.160463 2.574636 3.037772 1.096326 0.000000 11 C 2.511084 2.626688 2.805154 1.516805 2.131846 12 H 2.793484 2.469378 3.256302 2.160408 2.451681 13 H 3.455678 3.664894 3.754453 2.147350 2.483021 14 H 2.730002 2.867331 2.587146 2.152504 3.043745 15 C 2.510215 2.753176 2.649768 3.923906 4.241645 16 H 3.459565 3.745174 3.658159 4.751382 4.923592 17 H 2.771423 2.567127 2.986256 4.252709 4.532118 18 H 2.728079 3.103638 2.409469 4.138014 4.692581 19 O 2.376958 3.317991 2.659420 2.908333 3.120272 20 O 3.577210 4.404391 3.864916 4.136035 4.164380 21 O 2.445046 3.352563 2.592212 1.416203 2.058112 22 H 2.558054 3.593408 2.729380 1.950621 2.369139 11 12 13 14 15 11 C 0.000000 12 H 1.089596 0.000000 13 H 1.088239 1.769565 0.000000 14 H 1.090540 1.772483 1.765335 0.000000 15 C 5.014389 5.150181 5.961044 5.101572 0.000000 16 H 5.962957 6.109913 6.856285 6.116744 1.087693 17 H 5.117447 5.032025 6.133940 5.202877 1.089290 18 H 5.118249 5.386400 6.072214 4.982762 1.089045 19 O 4.364667 4.902635 4.984428 4.635848 2.428943 20 O 5.622755 6.114438 6.200476 5.930732 2.829346 21 O 2.353202 3.311706 2.552141 2.649103 4.472379 22 H 3.197534 4.061619 3.468670 3.491858 4.090206 16 17 18 19 20 16 H 0.000000 17 H 1.767807 0.000000 18 H 1.771991 1.767588 0.000000 19 O 2.701788 3.378276 2.660266 0.000000 20 O 2.570482 3.838795 3.154704 1.295677 0.000000 21 O 5.186536 5.063020 4.469169 2.803361 3.967839 22 H 4.649107 4.839887 4.111089 2.058648 3.111231 21 22 21 O 0.000000 22 H 0.958363 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 1 0 -2.194669 -0.554468 1.674672 2 6 0 -1.158574 -0.782875 1.435810 3 1 0 -0.516377 -0.214698 2.105357 4 1 0 -0.987705 -1.844190 1.611473 5 6 0 -0.875177 -0.463259 -0.021997 6 6 0 0.573069 -0.728403 -0.435091 7 1 0 0.750494 -1.791314 -0.259705 8 1 0 0.674158 -0.563278 -1.510162 9 6 0 1.672268 0.080066 0.259890 10 1 0 1.497204 0.080914 1.342149 11 6 0 3.037953 -0.526532 -0.000189 12 1 0 3.107322 -1.526092 0.427932 13 1 0 3.811714 0.097164 0.443163 14 1 0 3.223935 -0.590292 -1.072860 15 6 0 -1.842448 -1.175920 -0.951025 16 1 0 -2.870827 -0.937868 -0.688649 17 1 0 -1.701806 -2.252482 -0.862777 18 1 0 -1.665281 -0.888483 -1.986405 19 8 0 -1.046220 0.997761 -0.215568 20 8 0 -2.232030 1.432338 0.073872 21 8 0 1.725781 1.415829 -0.207553 22 1 0 0.849038 1.799203 -0.154576 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5580183 1.0548619 0.9112740 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 508.6702800310 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 = 508.6555406253 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.85D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "c5t-oh-avtz-r13.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999976 0.006931 0.000212 0.000056 Ang= 0.79 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 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) = -462.051200643 A.U. after 16 cycles NFock= 16 Conv=0.28D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, 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 1 -0.000253216 0.000089794 0.000071904 2 6 -0.000100131 -0.000009335 -0.000199254 3 1 0.000335015 0.000260495 0.000094849 4 1 0.000074626 -0.000234083 -0.000006000 5 6 0.000022579 0.000000090 0.000207405 6 6 0.000420262 0.000254299 -0.000389064 7 1 0.000096940 -0.000182035 0.000197498 8 1 -0.000065603 0.000027017 -0.000334422 9 6 -0.000554325 0.000495415 0.000390211 10 1 -0.000127118 -0.000297018 0.000446797 11 6 -0.000371700 0.000042165 -0.000306182 12 1 -0.000054694 -0.000260050 0.000117445 13 1 0.000051990 0.000192715 0.000139248 14 1 0.000110080 -0.000000923 -0.000221778 15 6 0.000031691 0.000169541 0.000100547 16 1 -0.000271037 0.000131264 0.000101439 17 1 0.000039638 -0.000239258 0.000075315 18 1 0.000066376 0.000095940 -0.000201895 19 8 0.001354496 -0.000413341 -0.000489389 20 8 -0.001973661 0.000128041 0.000458309 21 8 0.001779335 -0.000167038 -0.000045450 22 1 -0.000611544 -0.000083695 -0.000207532 ------------------------------------------------------------------- Cartesian Forces: Max 0.001973661 RMS 0.000438755 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001952661 RMS 0.000376775 Search for a local minimum. Step number 4 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= 1.10D-05 DEPred=-5.01D-05 R=-2.19D-01 Trust test=-2.19D-01 RLast= 1.35D-01 DXMaxT set to 1.77D-01 ITU= -1 1 1 0 Eigenvalues --- 0.00203 0.00297 0.00367 0.00395 0.00418 Eigenvalues --- 0.00449 0.01234 0.03391 0.03908 0.04425 Eigenvalues --- 0.04717 0.05031 0.05524 0.05598 0.05622 Eigenvalues --- 0.05738 0.05761 0.05773 0.06723 0.06906 Eigenvalues --- 0.07518 0.09101 0.12745 0.15008 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16019 0.16121 0.16317 0.16600 Eigenvalues --- 0.18456 0.19834 0.22715 0.25365 0.28143 Eigenvalues --- 0.28521 0.29548 0.29760 0.31021 0.33570 Eigenvalues --- 0.33861 0.33957 0.34081 0.34121 0.34164 Eigenvalues --- 0.34198 0.34252 0.34292 0.34371 0.34408 Eigenvalues --- 0.35186 0.37589 0.41729 0.53293 0.55858 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-3.16032092D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.41135 0.50251 0.08614 Iteration 1 RMS(Cart)= 0.01561533 RMS(Int)= 0.00007078 Iteration 2 RMS(Cart)= 0.00016892 RMS(Int)= 0.00000067 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000067 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05513 0.00028 -0.00014 0.00075 0.00061 2.05574 R2 2.05584 0.00039 -0.00011 0.00087 0.00076 2.05660 R3 2.05836 0.00024 0.00002 0.00051 0.00053 2.05889 R4 2.87069 -0.00007 -0.00153 0.00190 0.00037 2.87106 R5 2.88972 0.00069 -0.00012 0.00080 0.00068 2.89039 R6 2.87002 -0.00004 -0.00189 0.00251 0.00063 2.87064 R7 2.80375 -0.00021 0.00314 -0.00350 -0.00037 2.80338 R8 2.06320 0.00022 0.00020 0.00025 0.00045 2.06364 R9 2.06427 0.00033 -0.00034 0.00102 0.00068 2.06495 R10 2.89373 0.00026 -0.00050 0.00090 0.00039 2.89412 R11 2.07176 0.00047 -0.00050 0.00138 0.00088 2.07263 R12 2.86635 -0.00018 -0.00103 0.00124 0.00021 2.86656 R13 2.67624 -0.00011 0.00128 -0.00128 0.00000 2.67624 R14 2.05904 0.00028 0.00003 0.00052 0.00056 2.05959 R15 2.05647 0.00020 -0.00009 0.00058 0.00049 2.05696 R16 2.06082 0.00024 -0.00025 0.00083 0.00058 2.06140 R17 2.05544 0.00031 -0.00009 0.00069 0.00061 2.05605 R18 2.05846 0.00025 0.00001 0.00053 0.00054 2.05900 R19 2.05800 0.00023 -0.00014 0.00066 0.00053 2.05852 R20 2.44848 0.00195 0.00288 -0.00130 0.00158 2.45006 R21 1.81104 0.00051 0.00013 0.00075 0.00088 1.81193 A1 1.89392 0.00010 0.00065 -0.00054 0.00011 1.89403 A2 1.89512 0.00004 0.00025 0.00004 0.00029 1.89541 A3 1.92231 0.00008 -0.00066 0.00108 0.00042 1.92273 A4 1.89339 0.00011 0.00027 -0.00024 0.00004 1.89342 A5 1.95046 -0.00029 -0.00021 -0.00071 -0.00092 1.94954 A6 1.90763 -0.00002 -0.00028 0.00036 0.00008 1.90771 A7 1.98171 -0.00046 0.00000 -0.00080 -0.00079 1.98091 A8 1.94925 0.00035 0.00006 0.00007 0.00014 1.94939 A9 1.88692 -0.00018 -0.00066 -0.00020 -0.00086 1.88605 A10 1.93539 -0.00002 0.00039 0.00018 0.00057 1.93597 A11 1.81799 0.00078 0.00183 0.00004 0.00187 1.81986 A12 1.88478 -0.00047 -0.00166 0.00078 -0.00089 1.88389 A13 1.85388 -0.00044 -0.00215 -0.00004 -0.00220 1.85168 A14 1.90424 -0.00009 0.00142 0.00033 0.00175 1.90599 A15 2.05521 0.00084 0.00112 -0.00098 0.00014 2.05535 A16 1.86526 0.00016 0.00026 -0.00005 0.00021 1.86547 A17 1.90121 -0.00050 -0.00201 -0.00031 -0.00232 1.89889 A18 1.87594 -0.00002 0.00125 0.00109 0.00235 1.87829 A19 1.91114 -0.00021 0.00052 -0.00094 -0.00042 1.91072 A20 1.93622 -0.00044 -0.00077 -0.00044 -0.00120 1.93502 A21 1.95552 0.00085 0.00100 0.00002 0.00102 1.95654 A22 1.88951 0.00024 0.00025 -0.00009 0.00016 1.88967 A23 1.90831 0.00016 0.00059 0.00134 0.00193 1.91024 A24 1.86146 -0.00062 -0.00165 0.00016 -0.00149 1.85997 A25 1.93566 -0.00008 0.00010 -0.00043 -0.00032 1.93534 A26 1.91891 -0.00020 -0.00071 0.00016 -0.00055 1.91836 A27 1.92366 0.00014 -0.00029 0.00099 0.00070 1.92436 A28 1.89697 0.00011 0.00031 -0.00022 0.00009 1.89706 A29 1.89862 0.00001 0.00030 -0.00018 0.00012 1.89874 A30 1.88912 0.00003 0.00032 -0.00034 -0.00002 1.88910 A31 1.93040 -0.00008 -0.00064 0.00045 -0.00019 1.93021 A32 1.90919 -0.00004 -0.00036 0.00050 0.00014 1.90933 A33 1.93275 -0.00004 -0.00028 0.00027 -0.00001 1.93275 A34 1.89529 0.00006 0.00039 -0.00034 0.00005 1.89535 A35 1.90221 0.00005 0.00050 -0.00062 -0.00012 1.90209 A36 1.89322 0.00006 0.00042 -0.00030 0.00013 1.89335 A37 1.98958 -0.00134 -0.00229 -0.00047 -0.00275 1.98682 A38 1.90127 -0.00040 -0.00276 0.00159 -0.00117 1.90011 D1 3.12010 0.00019 -0.00507 0.00424 -0.00084 3.11927 D2 -0.95898 0.00009 -0.00448 0.00389 -0.00059 -0.95956 D3 1.11219 -0.00040 -0.00690 0.00477 -0.00214 1.11005 D4 1.01357 0.00021 -0.00531 0.00465 -0.00066 1.01291 D5 -3.06551 0.00010 -0.00472 0.00431 -0.00041 -3.06592 D6 -0.99434 -0.00038 -0.00714 0.00518 -0.00196 -0.99630 D7 -1.08242 0.00027 -0.00533 0.00516 -0.00017 -1.08259 D8 1.12169 0.00016 -0.00474 0.00482 0.00008 1.12177 D9 -3.09033 -0.00032 -0.00716 0.00569 -0.00147 -3.09181 D10 1.04705 0.00002 0.00011 0.01484 0.01494 1.06200 D11 3.05199 -0.00007 -0.00002 0.01492 0.01489 3.06688 D12 -1.08812 0.00046 0.00373 0.01594 0.01967 -1.06845 D13 -1.16435 -0.00008 -0.00031 0.01523 0.01492 -1.14943 D14 0.84059 -0.00017 -0.00044 0.01531 0.01487 0.85545 D15 2.98366 0.00036 0.00332 0.01633 0.01965 3.00331 D16 3.09550 0.00005 0.00045 0.01421 0.01466 3.11016 D17 -1.18275 -0.00004 0.00032 0.01429 0.01461 -1.16814 D18 0.96033 0.00049 0.00408 0.01532 0.01939 0.97972 D19 0.96979 0.00003 -0.00126 0.00287 0.00161 0.97140 D20 -1.11700 0.00003 -0.00112 0.00269 0.00157 -1.11543 D21 3.08049 0.00001 -0.00124 0.00257 0.00133 3.08182 D22 -3.08418 -0.00032 -0.00088 0.00200 0.00112 -3.08307 D23 1.11220 -0.00031 -0.00074 0.00183 0.00108 1.11329 D24 -0.97349 -0.00034 -0.00087 0.00170 0.00084 -0.97265 D25 -1.10264 0.00034 0.00057 0.00258 0.00315 -1.09950 D26 3.09374 0.00035 0.00071 0.00240 0.00311 3.09685 D27 1.00805 0.00032 0.00059 0.00228 0.00287 1.01092 D28 -1.03813 -0.00016 -0.00544 -0.00132 -0.00676 -1.04489 D29 3.13211 0.00004 -0.00610 -0.00032 -0.00641 3.12569 D30 1.07361 -0.00012 -0.00670 -0.00090 -0.00760 1.06601 D31 0.81277 -0.00024 -0.02660 0.00342 -0.02318 0.78959 D32 2.89727 -0.00035 -0.02644 0.00244 -0.02400 2.87327 D33 -1.30766 -0.00087 -0.02838 0.00236 -0.02602 -1.33368 D34 -1.29806 0.00016 -0.02288 0.00443 -0.01845 -1.31651 D35 0.78644 0.00005 -0.02271 0.00345 -0.01927 0.76717 D36 2.86469 -0.00047 -0.02466 0.00337 -0.02129 2.84341 D37 2.97015 0.00023 -0.02282 0.00407 -0.01875 2.95140 D38 -1.22854 0.00012 -0.02265 0.00309 -0.01957 -1.24810 D39 0.84972 -0.00040 -0.02460 0.00301 -0.02159 0.82813 D40 -1.11018 0.00023 0.00061 0.00027 0.00089 -1.10930 D41 3.07456 0.00028 0.00063 0.00071 0.00134 3.07590 D42 0.99345 0.00028 0.00086 0.00042 0.00128 0.99473 D43 0.98723 -0.00014 0.00095 -0.00120 -0.00025 0.98698 D44 -1.11121 -0.00009 0.00097 -0.00077 0.00020 -1.11101 D45 3.09086 -0.00009 0.00120 -0.00106 0.00014 3.09100 D46 3.03903 -0.00015 0.00089 0.00041 0.00130 3.04033 D47 0.94059 -0.00011 0.00091 0.00085 0.00176 0.94235 D48 -1.14053 -0.00010 0.00114 0.00055 0.00170 -1.13883 D49 0.90409 0.00009 0.00409 -0.00883 -0.00475 0.89934 D50 -1.21797 -0.00032 0.00235 -0.00858 -0.00623 -1.22420 D51 3.02586 -0.00035 0.00266 -0.00926 -0.00660 3.01926 Item Value Threshold Converged? Maximum Force 0.001953 0.000450 NO RMS Force 0.000377 0.000300 NO Maximum Displacement 0.053737 0.001800 NO RMS Displacement 0.015626 0.001200 NO Predicted change in Energy=-4.664369D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.193743 -0.583709 1.659272 2 6 0 -1.156884 -0.803858 1.414579 3 1 0 -0.515366 -0.243765 2.092197 4 1 0 -0.980901 -1.867443 1.572286 5 6 0 -0.876914 -0.458461 -0.038207 6 6 0 0.572614 -0.710197 -0.456485 7 1 0 0.748016 -1.778416 -0.312685 8 1 0 0.677603 -0.512506 -1.526038 9 6 0 1.670784 0.072371 0.269536 10 1 0 1.479260 0.055022 1.349336 11 6 0 3.032285 -0.547388 0.018030 12 1 0 3.081911 -1.555902 0.428274 13 1 0 3.807125 0.057784 0.485168 14 1 0 3.234316 -0.593395 -1.052956 15 6 0 -1.842376 -1.159833 -0.978186 16 1 0 -2.871682 -0.929403 -0.711350 17 1 0 -1.697961 -2.237462 -0.907218 18 1 0 -1.666892 -0.855080 -2.009184 19 8 0 -1.057179 1.004419 -0.206177 20 8 0 -2.249341 1.422336 0.085448 21 8 0 1.750144 1.415060 -0.173774 22 1 0 0.876301 1.807511 -0.132133 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.087849 0.000000 3 H 1.766333 1.088308 0.000000 4 H 1.768198 1.089520 1.767303 0.000000 5 C 2.152013 1.519299 2.171504 2.142366 0.000000 6 C 3.484990 2.549670 2.810168 2.805092 1.529529 7 H 3.737631 2.749882 3.120056 2.559335 2.111402 8 H 4.289044 3.478141 3.819296 3.766444 2.152461 9 C 4.158891 3.174052 2.863789 3.534327 2.620544 10 H 3.740988 2.773299 2.149338 3.130171 2.782174 11 C 5.477806 4.423263 4.120702 4.501545 3.910614 12 H 5.503911 4.416531 4.175015 4.232288 4.134522 13 H 6.148207 5.123242 4.621407 5.273852 4.741376 14 H 6.067956 5.041394 4.906561 5.126709 4.236759 15 C 2.722418 2.514348 3.468052 2.783480 1.519079 16 H 2.489770 2.734204 3.725882 3.109657 2.157316 17 H 3.093148 2.781857 3.790758 2.607495 2.143396 18 H 3.716017 3.461920 4.303608 3.784493 2.160121 19 O 2.700709 2.430362 2.670964 3.378808 1.483485 20 O 2.550339 2.813537 3.132028 3.826522 2.331575 21 O 4.786374 3.987139 3.608166 4.613259 3.229534 22 H 4.283950 3.653137 3.330483 4.456403 2.866568 6 7 8 9 10 6 C 0.000000 7 H 1.092033 0.000000 8 H 1.092725 1.754911 0.000000 9 C 1.531501 2.148464 2.133677 0.000000 10 H 2.160684 2.580412 3.038506 1.096790 0.000000 11 C 2.510309 2.615853 2.816006 1.516918 2.132406 12 H 2.791878 2.458780 3.269359 2.160498 2.451921 13 H 3.455223 3.656002 3.763521 2.147245 2.483092 14 H 2.730215 2.852010 2.601371 2.153337 3.044941 15 C 2.511279 2.745117 2.658847 3.926503 4.233969 16 H 3.460663 3.739248 3.665372 4.753913 4.913881 17 H 2.773304 2.558710 3.000287 4.250709 4.521311 18 H 2.728966 3.092319 2.418149 4.146422 4.691078 19 O 2.378821 3.318772 2.655667 2.921780 3.123220 20 O 3.578382 4.403121 3.861024 4.150141 4.167664 21 O 2.446061 3.349902 2.587368 1.416204 2.059841 22 H 2.556616 3.592761 2.713841 1.950193 2.372663 11 12 13 14 15 11 C 0.000000 12 H 1.089891 0.000000 13 H 1.088498 1.770072 0.000000 14 H 1.090846 1.773045 1.765777 0.000000 15 C 5.012968 5.136497 5.961615 5.108741 0.000000 16 H 5.961104 6.093974 6.856578 6.124770 1.088013 17 H 5.107608 5.009515 6.124775 5.201111 1.089577 18 H 5.127039 5.383631 6.084404 5.000469 1.089323 19 O 4.379736 4.908140 5.003552 4.656927 2.428275 20 O 5.637369 6.116345 6.221138 5.952279 2.822150 21 O 2.351994 3.310993 2.550994 2.647568 4.492588 22 H 3.196305 4.060951 3.468766 3.488911 4.112437 16 17 18 19 20 16 H 0.000000 17 H 1.768334 0.000000 18 H 1.772405 1.768127 0.000000 19 O 2.699498 3.378144 2.660887 0.000000 20 O 2.559858 3.831909 3.148548 1.296514 0.000000 21 O 5.210257 5.076248 4.494263 2.837382 4.007883 22 H 4.676919 4.856891 4.132862 2.094942 3.156792 21 22 21 O 0.000000 22 H 0.958830 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 1 0 -2.178463 -0.561722 1.685330 2 6 0 -1.142760 -0.782606 1.436441 3 1 0 -0.498000 -0.209790 2.100204 4 1 0 -0.962251 -1.842991 1.609807 5 6 0 -0.874682 -0.459658 -0.023733 6 6 0 0.572488 -0.713650 -0.448761 7 1 0 0.752327 -1.778892 -0.289221 8 1 0 0.668904 -0.532787 -1.522093 9 6 0 1.673542 0.083774 0.256427 10 1 0 1.490100 0.083129 1.337768 11 6 0 3.035088 -0.535790 0.004686 12 1 0 3.090946 -1.537452 0.430614 13 1 0 3.811461 0.079135 0.456284 14 1 0 3.229303 -0.598320 -1.066909 15 6 0 -1.844878 -1.178919 -0.945136 16 1 0 -2.872898 -0.947378 -0.674328 17 1 0 -1.696537 -2.254830 -0.858034 18 1 0 -1.678021 -0.890177 -1.982157 19 8 0 -1.060811 0.999790 -0.213712 20 8 0 -2.252088 1.418695 0.080102 21 8 0 1.745364 1.419430 -0.208869 22 1 0 0.870619 1.809839 -0.166973 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5633646 1.0496438 0.9081635 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 508.2663671364 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 = 508.2516312862 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.86D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "c5t-oh-avtz-r13.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000615 -0.000874 -0.000530 Ang= -0.14 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 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) = -462.051247560 A.U. after 15 cycles NFock= 15 Conv=0.42D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, 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 1 -0.000051699 0.000021643 -0.000038223 2 6 -0.000081193 -0.000072830 -0.000061568 3 1 -0.000016499 0.000071655 -0.000009287 4 1 0.000045192 -0.000068710 0.000008324 5 6 -0.000100057 0.000051397 0.000077144 6 6 0.000078072 0.000037589 -0.000023627 7 1 0.000019537 -0.000067666 0.000063771 8 1 -0.000088920 0.000008932 -0.000046081 9 6 -0.000176056 -0.000006008 0.000046687 10 1 0.000096757 -0.000069577 -0.000018217 11 6 -0.000110176 0.000023773 -0.000149244 12 1 -0.000019565 -0.000068310 0.000051417 13 1 0.000009920 0.000061875 0.000043884 14 1 0.000003428 0.000009127 -0.000021980 15 6 0.000090085 -0.000019347 0.000069443 16 1 -0.000013262 0.000079586 0.000041779 17 1 0.000011948 -0.000049019 0.000045409 18 1 0.000051018 0.000040601 -0.000051371 19 8 0.001237294 -0.000239369 -0.000321129 20 8 -0.001093738 0.000229512 0.000293765 21 8 0.000388820 0.000071394 0.000115337 22 1 -0.000280909 -0.000046247 -0.000116232 ------------------------------------------------------------------- Cartesian Forces: Max 0.001237294 RMS 0.000230251 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001146114 RMS 0.000128606 Search for a local minimum. Step number 5 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -4.69D-05 DEPred=-4.66D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 8.36D-02 DXNew= 2.9730D-01 2.5077D-01 Trust test= 1.01D+00 RLast= 8.36D-02 DXMaxT set to 2.51D-01 ITU= 1 -1 1 1 0 Eigenvalues --- 0.00203 0.00298 0.00359 0.00393 0.00420 Eigenvalues --- 0.00496 0.01103 0.03465 0.03988 0.04491 Eigenvalues --- 0.04739 0.04982 0.05531 0.05596 0.05618 Eigenvalues --- 0.05738 0.05762 0.05767 0.06739 0.06978 Eigenvalues --- 0.07502 0.09100 0.12707 0.15833 0.15994 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16002 0.16037 0.16301 0.16473 0.16587 Eigenvalues --- 0.18798 0.19908 0.25110 0.26129 0.28391 Eigenvalues --- 0.28452 0.29648 0.29770 0.31115 0.33680 Eigenvalues --- 0.33832 0.33965 0.34063 0.34118 0.34158 Eigenvalues --- 0.34193 0.34227 0.34276 0.34374 0.34408 Eigenvalues --- 0.34957 0.37185 0.41695 0.52559 0.59325 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-3.13857276D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.91267 0.01467 0.01407 0.05859 Iteration 1 RMS(Cart)= 0.00431292 RMS(Int)= 0.00001120 Iteration 2 RMS(Cart)= 0.00001318 RMS(Int)= 0.00000035 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000035 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05574 0.00004 -0.00001 0.00030 0.00029 2.05603 R2 2.05660 0.00002 0.00000 0.00026 0.00026 2.05686 R3 2.05889 0.00008 0.00001 0.00032 0.00034 2.05923 R4 2.87106 -0.00006 -0.00039 0.00061 0.00022 2.87128 R5 2.89039 -0.00005 -0.00033 0.00053 0.00020 2.89059 R6 2.87064 -0.00018 -0.00041 0.00035 -0.00006 2.87058 R7 2.80338 -0.00002 0.00065 -0.00140 -0.00076 2.80262 R8 2.06364 0.00008 0.00004 0.00025 0.00029 2.06394 R9 2.06495 0.00004 -0.00007 0.00040 0.00034 2.06529 R10 2.89412 -0.00010 -0.00029 0.00025 -0.00004 2.89408 R11 2.07263 -0.00003 -0.00011 0.00031 0.00021 2.07284 R12 2.86656 -0.00010 -0.00023 0.00016 -0.00007 2.86649 R13 2.67624 0.00003 0.00025 -0.00042 -0.00016 2.67608 R14 2.05959 0.00008 0.00001 0.00035 0.00036 2.05996 R15 2.05696 0.00006 -0.00002 0.00032 0.00031 2.05727 R16 2.06140 0.00002 -0.00004 0.00029 0.00025 2.06165 R17 2.05605 0.00004 -0.00002 0.00029 0.00028 2.05632 R18 2.05900 0.00005 0.00002 0.00026 0.00027 2.05927 R19 2.05852 0.00007 -0.00002 0.00037 0.00034 2.05887 R20 2.45006 0.00115 0.00063 0.00099 0.00162 2.45168 R21 1.81193 0.00023 0.00006 0.00053 0.00060 1.81252 A1 1.89403 0.00003 0.00016 -0.00035 -0.00019 1.89384 A2 1.89541 0.00004 0.00007 0.00026 0.00033 1.89575 A3 1.92273 -0.00007 -0.00017 -0.00008 -0.00025 1.92248 A4 1.89342 0.00003 0.00007 0.00020 0.00027 1.89370 A5 1.94954 -0.00004 -0.00008 -0.00035 -0.00043 1.94911 A6 1.90771 0.00001 -0.00005 0.00033 0.00028 1.90799 A7 1.98091 0.00016 0.00006 0.00090 0.00097 1.98188 A8 1.94939 -0.00008 0.00019 -0.00085 -0.00066 1.94873 A9 1.88605 -0.00002 -0.00021 0.00028 0.00007 1.88612 A10 1.93597 -0.00008 0.00026 -0.00093 -0.00066 1.93530 A11 1.81986 -0.00003 -0.00021 0.00061 0.00040 1.82025 A12 1.88389 0.00005 -0.00016 0.00010 -0.00006 1.88383 A13 1.85168 0.00003 -0.00008 0.00012 0.00004 1.85172 A14 1.90599 -0.00010 0.00013 -0.00097 -0.00085 1.90514 A15 2.05535 0.00003 -0.00035 0.00057 0.00022 2.05557 A16 1.86547 0.00002 0.00018 0.00010 0.00029 1.86575 A17 1.89889 -0.00003 -0.00003 -0.00030 -0.00033 1.89856 A18 1.87829 0.00006 0.00019 0.00044 0.00063 1.87892 A19 1.91072 0.00001 0.00018 -0.00025 -0.00007 1.91065 A20 1.93502 -0.00004 0.00000 -0.00065 -0.00065 1.93437 A21 1.95654 0.00003 -0.00021 0.00066 0.00045 1.95698 A22 1.88967 0.00000 0.00029 -0.00064 -0.00034 1.88933 A23 1.91024 0.00002 -0.00005 0.00108 0.00102 1.91126 A24 1.85997 -0.00002 -0.00020 -0.00022 -0.00042 1.85955 A25 1.93534 -0.00003 -0.00002 -0.00022 -0.00024 1.93510 A26 1.91836 -0.00006 -0.00017 -0.00027 -0.00044 1.91792 A27 1.92436 0.00001 -0.00003 0.00036 0.00033 1.92470 A28 1.89706 0.00004 0.00007 -0.00001 0.00007 1.89713 A29 1.89874 0.00002 0.00007 0.00016 0.00023 1.89897 A30 1.88910 0.00002 0.00008 -0.00002 0.00006 1.88916 A31 1.93021 -0.00009 -0.00017 -0.00037 -0.00054 1.92967 A32 1.90933 -0.00002 -0.00005 0.00012 0.00007 1.90940 A33 1.93275 -0.00004 -0.00007 -0.00015 -0.00022 1.93253 A34 1.89535 0.00006 0.00010 0.00019 0.00029 1.89563 A35 1.90209 0.00006 0.00010 -0.00003 0.00007 1.90217 A36 1.89335 0.00004 0.00010 0.00025 0.00035 1.89370 A37 1.98682 -0.00037 -0.00082 -0.00061 -0.00143 1.98539 A38 1.90011 -0.00019 -0.00083 0.00009 -0.00073 1.89937 D1 3.11927 0.00003 -0.00176 0.00848 0.00672 3.12599 D2 -0.95956 -0.00001 -0.00119 0.00724 0.00606 -0.95350 D3 1.11005 -0.00001 -0.00140 0.00704 0.00564 1.11570 D4 1.01291 0.00007 -0.00180 0.00921 0.00741 1.02032 D5 -3.06592 0.00002 -0.00122 0.00797 0.00675 -3.05917 D6 -0.99630 0.00003 -0.00144 0.00777 0.00633 -0.98997 D7 -1.08259 0.00004 -0.00181 0.00896 0.00715 -1.07544 D8 1.12177 0.00000 -0.00123 0.00772 0.00649 1.12825 D9 -3.09181 0.00001 -0.00145 0.00752 0.00607 -3.08573 D10 1.06200 -0.00003 -0.00155 0.00196 0.00040 1.06240 D11 3.06688 -0.00004 -0.00132 0.00167 0.00035 3.06723 D12 -1.06845 -0.00003 -0.00121 0.00187 0.00066 -1.06779 D13 -1.14943 0.00001 -0.00209 0.00316 0.00107 -1.14837 D14 0.85545 0.00000 -0.00186 0.00287 0.00101 0.85647 D15 3.00331 0.00001 -0.00175 0.00307 0.00132 3.00463 D16 3.11016 0.00000 -0.00191 0.00314 0.00123 3.11139 D17 -1.16814 0.00000 -0.00168 0.00285 0.00117 -1.16697 D18 0.97972 0.00001 -0.00157 0.00305 0.00148 0.98120 D19 0.97140 -0.00002 -0.00026 0.00455 0.00429 0.97569 D20 -1.11543 -0.00002 -0.00025 0.00446 0.00422 -1.11121 D21 3.08182 -0.00004 -0.00029 0.00417 0.00388 3.08569 D22 -3.08307 0.00007 0.00019 0.00434 0.00453 -3.07853 D23 1.11329 0.00007 0.00021 0.00426 0.00446 1.11775 D24 -0.97265 0.00005 0.00016 0.00396 0.00412 -0.96853 D25 -1.09950 0.00002 -0.00001 0.00464 0.00463 -1.09487 D26 3.09685 0.00001 0.00000 0.00455 0.00456 3.10141 D27 1.01092 0.00000 -0.00004 0.00426 0.00422 1.01513 D28 -1.04489 0.00008 0.00002 0.00032 0.00034 -1.04455 D29 3.12569 -0.00008 0.00017 -0.00120 -0.00103 3.12466 D30 1.06601 0.00001 0.00004 -0.00048 -0.00044 1.06556 D31 0.78959 0.00007 -0.00101 0.00668 0.00567 0.79526 D32 2.87327 0.00006 -0.00053 0.00533 0.00480 2.87807 D33 -1.33368 0.00002 -0.00092 0.00505 0.00412 -1.32955 D34 -1.31651 0.00005 -0.00063 0.00635 0.00573 -1.31078 D35 0.76717 0.00003 -0.00014 0.00500 0.00486 0.77203 D36 2.84341 -0.00001 -0.00054 0.00473 0.00418 2.84759 D37 2.95140 0.00001 -0.00093 0.00616 0.00523 2.95663 D38 -1.24810 -0.00001 -0.00045 0.00480 0.00436 -1.24374 D39 0.82813 -0.00005 -0.00084 0.00453 0.00368 0.83182 D40 -1.10930 -0.00001 -0.00021 0.00021 0.00000 -1.10930 D41 3.07590 0.00001 -0.00018 0.00054 0.00035 3.07625 D42 0.99473 0.00001 -0.00015 0.00050 0.00035 0.99507 D43 0.98698 -0.00002 0.00020 -0.00089 -0.00070 0.98628 D44 -1.11101 0.00000 0.00023 -0.00057 -0.00034 -1.11135 D45 3.09100 0.00000 0.00026 -0.00060 -0.00034 3.09066 D46 3.04033 -0.00001 0.00018 -0.00007 0.00010 3.04044 D47 0.94235 0.00001 0.00021 0.00025 0.00046 0.94281 D48 -1.13883 0.00001 0.00024 0.00022 0.00046 -1.13837 D49 0.89934 -0.00007 0.00118 -0.01038 -0.00920 0.89015 D50 -1.22420 -0.00012 0.00113 -0.01124 -0.01012 -1.23432 D51 3.01926 -0.00011 0.00092 -0.01093 -0.01001 3.00926 Item Value Threshold Converged? Maximum Force 0.001146 0.000450 NO RMS Force 0.000129 0.000300 YES Maximum Displacement 0.013986 0.001800 NO RMS Displacement 0.004311 0.001200 NO Predicted change in Energy=-4.843132D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.197899 -0.586970 1.656022 2 6 0 -1.158939 -0.801972 1.415010 3 1 0 -0.522713 -0.236364 2.093251 4 1 0 -0.977214 -1.864345 1.575581 5 6 0 -0.876547 -0.457620 -0.037676 6 6 0 0.573133 -0.710485 -0.455138 7 1 0 0.747679 -1.778997 -0.311289 8 1 0 0.678020 -0.512615 -1.524850 9 6 0 1.671729 0.070766 0.271617 10 1 0 1.482772 0.048354 1.351887 11 6 0 3.033061 -0.546990 0.014557 12 1 0 3.084175 -1.557172 0.421003 13 1 0 3.808300 0.057187 0.482700 14 1 0 3.233099 -0.588610 -1.057115 15 6 0 -1.841164 -1.159752 -0.977903 16 1 0 -2.870552 -0.924947 -0.714618 17 1 0 -1.700102 -2.237669 -0.902482 18 1 0 -1.661720 -0.858943 -2.009570 19 8 0 -1.056599 1.004712 -0.207106 20 8 0 -2.250469 1.421364 0.083159 21 8 0 1.749559 1.414982 -0.167038 22 1 0 0.873516 1.803771 -0.130271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088003 0.000000 3 H 1.766450 1.088443 0.000000 4 H 1.768680 1.089698 1.767732 0.000000 5 C 2.152050 1.519415 2.171407 2.142805 0.000000 6 C 3.485810 2.550666 2.814242 2.803354 1.529636 7 H 3.737335 2.751341 3.126568 2.557894 2.111637 8 H 4.288868 3.478639 3.822137 3.765588 2.152066 9 C 4.162117 3.175170 2.868494 3.530138 2.620794 10 H 3.747463 2.775911 2.157002 3.124098 2.784472 11 C 5.482605 4.427093 4.130494 4.500503 3.910978 12 H 5.510615 4.422939 4.189342 4.233472 4.136027 13 H 6.153540 5.126482 4.630088 5.271416 4.741688 14 H 6.070985 5.044495 4.914774 5.126922 4.236225 15 C 2.718989 2.513856 3.467413 2.786242 1.519046 16 H 2.487293 2.734969 3.724329 3.116442 2.157011 17 H 3.085215 2.779362 3.790236 2.608206 2.143527 18 H 3.714568 3.461760 4.303264 3.785854 2.160074 19 O 2.703195 2.430194 2.667761 3.378722 1.483084 20 O 2.551483 2.812204 3.126288 3.826799 2.330846 21 O 4.786835 3.984611 3.605422 4.607169 3.227972 22 H 4.282532 3.648105 3.325005 4.448619 2.860976 6 7 8 9 10 6 C 0.000000 7 H 1.092189 0.000000 8 H 1.092904 1.755365 0.000000 9 C 1.531482 2.148317 2.134264 0.000000 10 H 2.160699 2.577931 3.039396 1.096901 0.000000 11 C 2.509700 2.616675 2.813748 1.516881 2.132201 12 H 2.791028 2.458592 3.266042 2.160440 2.451275 13 H 3.454731 3.656418 3.762125 2.147016 2.482668 14 H 2.729954 2.854924 2.598650 2.153644 3.045104 15 C 2.510768 2.744075 2.657862 3.926308 4.235091 16 H 3.460099 3.739474 3.663175 4.753568 4.916217 17 H 2.774889 2.559594 3.003102 4.251661 4.520926 18 H 2.726328 3.088018 2.414390 4.144882 4.691526 19 O 2.378959 3.318932 2.654738 2.923218 3.129455 20 O 3.578725 4.403043 3.860313 4.152502 4.175156 21 O 2.446342 3.350533 2.589880 1.416119 2.060578 22 H 2.552890 3.589544 2.710851 1.949863 2.376863 11 12 13 14 15 11 C 0.000000 12 H 1.090082 0.000000 13 H 1.088661 1.770401 0.000000 14 H 1.090976 1.773450 1.766052 0.000000 15 C 5.011839 5.135547 5.960767 5.106920 0.000000 16 H 5.960469 6.094925 6.856035 6.122498 1.088159 17 H 5.109031 5.010389 6.125976 5.203824 1.089721 18 H 5.122048 5.377613 6.080446 4.993947 1.089505 19 O 4.379753 4.909560 5.004086 4.654321 2.427875 20 O 5.638689 6.119170 6.223287 5.950609 2.820557 21 O 2.351529 3.310694 2.550329 2.647170 4.492221 22 H 3.195417 4.060401 3.469762 3.485708 4.107364 16 17 18 19 20 16 H 0.000000 17 H 1.768752 0.000000 18 H 1.772718 1.768615 0.000000 19 O 2.696586 3.377970 2.662378 0.000000 20 O 2.554628 3.829219 3.150546 1.297374 0.000000 21 O 5.207738 5.077687 4.494718 2.836274 4.007851 22 H 4.669625 4.853149 4.129071 2.090393 3.154532 21 22 21 O 0.000000 22 H 0.959146 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 1 0 -2.182293 -0.562826 1.682959 2 6 0 -1.144433 -0.778592 1.437925 3 1 0 -0.505096 -0.198894 2.101180 4 1 0 -0.957802 -1.837330 1.615934 5 6 0 -0.874182 -0.459157 -0.022742 6 6 0 0.573188 -0.714538 -0.446637 7 1 0 0.752536 -1.779734 -0.285184 8 1 0 0.669333 -0.535352 -1.520456 9 6 0 1.674492 0.083179 0.257790 10 1 0 1.493749 0.079328 1.339690 11 6 0 3.035996 -0.534480 0.001411 12 1 0 3.093689 -1.537104 0.425313 13 1 0 3.812625 0.080514 0.452867 14 1 0 3.228108 -0.594461 -1.070842 15 6 0 -1.843393 -1.181112 -0.943021 16 1 0 -2.871583 -0.945118 -0.676142 17 1 0 -1.698011 -2.257040 -0.849562 18 1 0 -1.672767 -0.898079 -1.981193 19 8 0 -1.060601 0.999322 -0.216716 20 8 0 -2.253698 1.417061 0.075160 21 8 0 1.744332 1.419643 -0.205219 22 1 0 0.867240 1.806085 -0.168712 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5652753 1.0493716 0.9081056 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 508.2716885216 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 = 508.2569500657 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.85D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "c5t-oh-avtz-r13.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000759 0.000141 -0.000173 Ang= 0.09 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 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) = -462.051253727 A.U. after 14 cycles NFock= 14 Conv=0.52D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, 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 1 0.000062902 -0.000011903 -0.000035082 2 6 0.000010891 -0.000023720 0.000001661 3 1 -0.000011774 0.000003202 -0.000042122 4 1 0.000015791 0.000057701 -0.000012803 5 6 -0.000082571 -0.000171283 0.000033981 6 6 0.000013727 0.000074810 0.000020051 7 1 0.000004654 0.000039345 0.000019663 8 1 -0.000031587 -0.000011671 0.000069337 9 6 -0.000062128 -0.000190088 -0.000102284 10 1 0.000028076 0.000020719 -0.000057377 11 6 0.000023049 -0.000070909 -0.000037744 12 1 0.000019596 0.000035231 -0.000001334 13 1 -0.000030512 -0.000020112 -0.000010315 14 1 -0.000035704 0.000015928 0.000073407 15 6 0.000019993 -0.000026060 -0.000045141 16 1 0.000074834 0.000006875 0.000001789 17 1 -0.000005987 0.000053964 0.000016505 18 1 -0.000002294 -0.000025875 0.000042338 19 8 0.000387775 -0.000068098 -0.000123786 20 8 -0.000371943 0.000185462 0.000102897 21 8 -0.000076715 0.000170531 0.000178461 22 1 0.000049927 -0.000044050 -0.000092100 ------------------------------------------------------------------- Cartesian Forces: Max 0.000387775 RMS 0.000093974 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000425280 RMS 0.000057572 Search for a local minimum. Step number 6 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -6.17D-06 DEPred=-4.84D-06 R= 1.27D+00 TightC=F SS= 1.41D+00 RLast= 3.28D-02 DXNew= 4.2174D-01 9.8257D-02 Trust test= 1.27D+00 RLast= 3.28D-02 DXMaxT set to 2.51D-01 ITU= 1 1 -1 1 1 0 Eigenvalues --- 0.00108 0.00298 0.00378 0.00391 0.00422 Eigenvalues --- 0.00494 0.00956 0.03509 0.03999 0.04500 Eigenvalues --- 0.04742 0.05144 0.05543 0.05612 0.05615 Eigenvalues --- 0.05746 0.05758 0.05767 0.06916 0.07051 Eigenvalues --- 0.07789 0.09103 0.12590 0.15824 0.15936 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16012 0.16082 0.16303 0.16562 0.16875 Eigenvalues --- 0.18991 0.19964 0.25346 0.25779 0.28360 Eigenvalues --- 0.29637 0.29745 0.30058 0.31979 0.33732 Eigenvalues --- 0.33879 0.33969 0.34062 0.34122 0.34168 Eigenvalues --- 0.34204 0.34264 0.34333 0.34403 0.34439 Eigenvalues --- 0.36554 0.39620 0.43635 0.52781 0.56769 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-9.35187449D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.44885 -0.17922 -0.10481 -0.16098 -0.00385 Iteration 1 RMS(Cart)= 0.01542630 RMS(Int)= 0.00009867 Iteration 2 RMS(Cart)= 0.00012491 RMS(Int)= 0.00000030 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05603 -0.00007 0.00036 -0.00020 0.00016 2.05618 R2 2.05686 -0.00003 0.00038 -0.00008 0.00031 2.05717 R3 2.05923 -0.00005 0.00031 -0.00012 0.00019 2.05942 R4 2.87128 -0.00010 0.00056 -0.00018 0.00038 2.87166 R5 2.89059 -0.00011 0.00020 -0.00011 0.00009 2.89068 R6 2.87058 -0.00007 0.00062 -0.00021 0.00041 2.87099 R7 2.80262 0.00012 -0.00122 -0.00035 -0.00157 2.80105 R8 2.06394 -0.00004 0.00022 -0.00007 0.00015 2.06409 R9 2.06529 -0.00007 0.00045 -0.00015 0.00029 2.06558 R10 2.89408 -0.00013 0.00015 -0.00043 -0.00028 2.89381 R11 2.07284 -0.00006 0.00048 -0.00016 0.00032 2.07316 R12 2.86649 -0.00001 0.00028 -0.00001 0.00027 2.86676 R13 2.67608 0.00009 -0.00039 0.00002 -0.00037 2.67571 R14 2.05996 -0.00003 0.00032 -0.00001 0.00031 2.06027 R15 2.05727 -0.00004 0.00031 -0.00004 0.00027 2.05754 R16 2.06165 -0.00008 0.00035 -0.00024 0.00011 2.06176 R17 2.05632 -0.00007 0.00033 -0.00019 0.00014 2.05647 R18 2.05927 -0.00005 0.00029 -0.00015 0.00014 2.05941 R19 2.05887 -0.00005 0.00035 -0.00006 0.00029 2.05915 R20 2.45168 0.00043 0.00053 0.00125 0.00177 2.45345 R21 1.81252 -0.00007 0.00052 -0.00003 0.00049 1.81301 A1 1.89384 0.00002 -0.00020 -0.00005 -0.00025 1.89360 A2 1.89575 0.00002 0.00019 0.00042 0.00060 1.89635 A3 1.92248 -0.00002 0.00017 -0.00015 0.00002 1.92250 A4 1.89370 0.00002 0.00007 0.00017 0.00024 1.89394 A5 1.94911 -0.00004 -0.00044 -0.00052 -0.00096 1.94815 A6 1.90799 0.00000 0.00022 0.00016 0.00038 1.90837 A7 1.98188 -0.00004 0.00022 -0.00012 0.00009 1.98198 A8 1.94873 0.00003 -0.00019 -0.00009 -0.00028 1.94845 A9 1.88612 0.00001 -0.00010 0.00045 0.00034 1.88646 A10 1.93530 0.00001 -0.00014 -0.00069 -0.00083 1.93447 A11 1.82025 -0.00003 0.00005 0.00002 0.00007 1.82032 A12 1.88383 0.00002 0.00019 0.00053 0.00072 1.88455 A13 1.85172 0.00004 0.00002 0.00000 0.00002 1.85174 A14 1.90514 -0.00002 -0.00026 -0.00062 -0.00088 1.90426 A15 2.05557 -0.00005 -0.00038 0.00039 0.00001 2.05558 A16 1.86575 0.00000 0.00018 0.00021 0.00040 1.86615 A17 1.89856 -0.00003 -0.00021 -0.00094 -0.00115 1.89741 A18 1.87892 0.00006 0.00067 0.00093 0.00160 1.88052 A19 1.91065 -0.00001 -0.00026 -0.00063 -0.00089 1.90977 A20 1.93437 -0.00002 -0.00041 -0.00023 -0.00064 1.93373 A21 1.95698 0.00004 0.00009 0.00126 0.00135 1.95833 A22 1.88933 0.00001 -0.00006 -0.00064 -0.00071 1.88862 A23 1.91126 -0.00004 0.00083 -0.00034 0.00050 1.91176 A24 1.85955 0.00003 -0.00018 0.00054 0.00036 1.85991 A25 1.93510 0.00003 -0.00025 0.00027 0.00002 1.93512 A26 1.91792 -0.00001 -0.00020 -0.00021 -0.00041 1.91751 A27 1.92470 -0.00004 0.00045 -0.00024 0.00021 1.92491 A28 1.89713 -0.00001 -0.00001 -0.00012 -0.00013 1.89699 A29 1.89897 0.00001 0.00007 0.00025 0.00032 1.89928 A30 1.88916 0.00002 -0.00006 0.00004 -0.00001 1.88915 A31 1.92967 -0.00004 -0.00016 -0.00058 -0.00074 1.92893 A32 1.90940 -0.00002 0.00018 -0.00014 0.00003 1.90943 A33 1.93253 0.00002 -0.00003 0.00015 0.00012 1.93264 A34 1.89563 0.00002 0.00006 0.00016 0.00021 1.89585 A35 1.90217 0.00002 -0.00013 0.00018 0.00005 1.90222 A36 1.89370 0.00001 0.00010 0.00025 0.00035 1.89405 A37 1.98539 0.00012 -0.00108 0.00078 -0.00030 1.98509 A38 1.89937 0.00002 -0.00012 0.00052 0.00040 1.89977 D1 3.12599 -0.00002 0.00370 0.00773 0.01143 3.13741 D2 -0.95350 -0.00001 0.00353 0.00661 0.01014 -0.94336 D3 1.11570 0.00003 0.00358 0.00750 0.01107 1.12677 D4 1.02032 -0.00001 0.00412 0.00824 0.01236 1.03268 D5 -3.05917 -0.00001 0.00395 0.00712 0.01107 -3.04810 D6 -0.98997 0.00004 0.00400 0.00800 0.01201 -0.97797 D7 -1.07544 0.00000 0.00416 0.00825 0.01241 -1.06303 D8 1.12825 0.00000 0.00399 0.00713 0.01112 1.13938 D9 -3.08573 0.00005 0.00404 0.00802 0.01206 -3.07367 D10 1.06240 0.00001 0.00407 0.01228 0.01635 1.07875 D11 3.06723 0.00003 0.00417 0.01223 0.01640 3.08363 D12 -1.06779 0.00005 0.00457 0.01326 0.01783 -1.04995 D13 -1.14837 0.00000 0.00427 0.01307 0.01734 -1.13103 D14 0.85647 0.00001 0.00437 0.01302 0.01739 0.87386 D15 3.00463 0.00004 0.00477 0.01405 0.01882 3.02346 D16 3.11139 -0.00001 0.00409 0.01276 0.01685 3.12824 D17 -1.16697 0.00000 0.00419 0.01271 0.01690 -1.15006 D18 0.98120 0.00003 0.00459 0.01374 0.01834 0.99953 D19 0.97569 0.00002 0.00272 0.00515 0.00787 0.98356 D20 -1.11121 0.00003 0.00264 0.00540 0.00804 -1.10317 D21 3.08569 0.00003 0.00244 0.00508 0.00752 3.09321 D22 -3.07853 0.00000 0.00275 0.00436 0.00711 -3.07142 D23 1.11775 0.00001 0.00267 0.00461 0.00729 1.12504 D24 -0.96853 0.00001 0.00246 0.00430 0.00676 -0.96177 D25 -1.09487 -0.00002 0.00285 0.00432 0.00716 -1.08771 D26 3.10141 -0.00001 0.00277 0.00457 0.00734 3.10875 D27 1.01513 -0.00002 0.00256 0.00425 0.00681 1.02194 D28 -1.04455 -0.00002 -0.00010 0.00624 0.00614 -1.03841 D29 3.12466 0.00003 -0.00033 0.00616 0.00582 3.13049 D30 1.06556 0.00003 -0.00028 0.00670 0.00641 1.07198 D31 0.79526 0.00001 0.00385 0.00842 0.01227 0.80753 D32 2.87807 0.00000 0.00336 0.00708 0.01044 2.88851 D33 -1.32955 0.00004 0.00291 0.00844 0.01135 -1.31820 D34 -1.31078 0.00001 0.00425 0.00892 0.01317 -1.29762 D35 0.77203 0.00000 0.00376 0.00758 0.01134 0.78337 D36 2.84759 0.00005 0.00331 0.00894 0.01225 2.85984 D37 2.95663 -0.00001 0.00379 0.00866 0.01245 2.96907 D38 -1.24374 -0.00002 0.00330 0.00732 0.01062 -1.23313 D39 0.83182 0.00003 0.00285 0.00868 0.01153 0.84335 D40 -1.10930 0.00002 -0.00002 0.00012 0.00009 -1.10921 D41 3.07625 0.00002 0.00028 0.00023 0.00051 3.07676 D42 0.99507 0.00003 0.00020 0.00045 0.00065 0.99572 D43 0.98628 0.00000 -0.00062 -0.00120 -0.00182 0.98446 D44 -1.11135 0.00000 -0.00032 -0.00109 -0.00140 -1.11275 D45 3.09066 0.00001 -0.00040 -0.00087 -0.00127 3.08939 D46 3.04044 -0.00003 0.00022 -0.00163 -0.00141 3.03903 D47 0.94281 -0.00003 0.00053 -0.00152 -0.00099 0.94181 D48 -1.13837 -0.00002 0.00044 -0.00130 -0.00085 -1.13923 D49 0.89015 -0.00006 -0.00644 -0.01198 -0.01842 0.87173 D50 -1.23432 -0.00004 -0.00676 -0.01179 -0.01854 -1.25286 D51 3.00926 -0.00005 -0.00701 -0.01115 -0.01816 2.99109 Item Value Threshold Converged? Maximum Force 0.000425 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.060551 0.001800 NO RMS Displacement 0.015417 0.001200 NO Predicted change in Energy=-5.062907D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.200474 -0.584584 1.650811 2 6 0 -1.158250 -0.788654 1.414051 3 1 0 -0.530908 -0.207246 2.087450 4 1 0 -0.962514 -1.846866 1.585914 5 6 0 -0.876969 -0.454702 -0.041487 6 6 0 0.573025 -0.708068 -0.457724 7 1 0 0.744473 -1.778226 -0.322024 8 1 0 0.679943 -0.501631 -1.525774 9 6 0 1.672063 0.062886 0.278982 10 1 0 1.486402 0.019751 1.359368 11 6 0 3.033564 -0.548493 0.007145 12 1 0 3.087395 -1.565535 0.396208 13 1 0 3.809192 0.048860 0.483655 14 1 0 3.230732 -0.571147 -1.065689 15 6 0 -1.839850 -1.167317 -0.975937 16 1 0 -2.869495 -0.926795 -0.718573 17 1 0 -1.701156 -2.244500 -0.885992 18 1 0 -1.656697 -0.879972 -2.010945 19 8 0 -1.059968 1.005049 -0.222355 20 8 0 -2.253522 1.422590 0.072098 21 8 0 1.746726 1.414880 -0.134996 22 1 0 0.867411 1.797405 -0.104457 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088086 0.000000 3 H 1.766491 1.088605 0.000000 4 H 1.769212 1.089798 1.768100 0.000000 5 C 2.152303 1.519617 2.171029 2.143331 0.000000 6 C 3.486182 2.550951 2.819114 2.798428 1.529683 7 H 3.740263 2.759269 3.146449 2.561004 2.111750 8 H 4.288866 3.479067 3.822069 3.766951 2.151577 9 C 4.159047 3.166098 2.862971 3.506596 2.620717 10 H 3.747428 2.765989 2.156657 3.087519 2.788014 11 C 5.486173 4.428134 4.141205 4.488532 3.911959 12 H 5.522486 4.434529 4.218692 4.230403 4.140254 13 H 6.154639 5.122748 4.634027 5.251469 4.742304 14 H 6.072689 5.045749 4.921854 5.122672 4.235063 15 C 2.714670 2.513963 3.466902 2.791878 1.519262 16 H 2.485695 2.737796 3.722970 3.129499 2.156729 17 H 3.072459 2.775686 3.789623 2.610368 2.143793 18 H 3.713678 3.462281 4.303116 3.788689 2.160462 19 O 2.708586 2.429991 2.661722 3.378276 1.482254 20 O 2.554192 2.808925 3.112139 3.827229 2.330671 21 O 4.771514 3.961565 3.571858 4.576078 3.223019 22 H 4.262248 3.618960 3.283044 4.414373 2.849353 6 7 8 9 10 6 C 0.000000 7 H 1.092267 0.000000 8 H 1.093059 1.755811 0.000000 9 C 1.531336 2.147400 2.135445 0.000000 10 H 2.160046 2.571042 3.040766 1.097070 0.000000 11 C 2.509147 2.619262 2.809193 1.517025 2.131928 12 H 2.790430 2.459752 3.259099 2.160708 2.450303 13 H 3.454259 3.657850 3.759394 2.146953 2.482553 14 H 2.729794 2.862091 2.592882 2.153970 3.045118 15 C 2.510263 2.734874 2.663609 3.927054 4.233997 16 H 3.459311 3.734026 3.664812 4.753980 4.918092 17 H 2.777758 2.552757 3.019362 4.249682 4.508769 18 H 2.722813 3.070005 2.416283 4.148902 4.695485 19 O 2.378410 3.318518 2.645048 2.933087 3.155417 20 O 3.579076 4.403241 3.855002 4.159545 4.196672 21 O 2.447168 3.351927 2.597172 1.415923 2.060892 22 H 2.547324 3.584354 2.709401 1.950140 2.384531 11 12 13 14 15 11 C 0.000000 12 H 1.090248 0.000000 13 H 1.088803 1.770568 0.000000 14 H 1.091036 1.773836 1.766208 0.000000 15 C 5.009945 5.130214 5.959963 5.106298 0.000000 16 H 5.959520 6.093870 6.855808 6.120437 1.088235 17 H 5.108004 5.003523 6.123672 5.211135 1.089794 18 H 5.116748 5.363841 6.079614 4.987570 1.089657 19 O 4.384423 4.918449 5.012132 4.648195 2.428019 20 O 5.642931 6.128567 6.230009 5.945300 2.824379 21 O 2.351806 3.310957 2.550000 2.648162 4.498716 22 H 3.194983 4.060586 3.472371 3.481278 4.108323 16 17 18 19 20 16 H 0.000000 17 H 1.769009 0.000000 18 H 1.772934 1.769021 0.000000 19 O 2.693073 3.378033 2.666167 0.000000 20 O 2.554250 3.830221 3.161812 1.298312 0.000000 21 O 5.208982 5.083596 4.513183 2.837803 4.005613 22 H 4.665069 4.852353 4.144173 2.087227 3.148314 21 22 21 O 0.000000 22 H 0.959403 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 1 0 -2.177758 -0.545915 1.690763 2 6 0 -1.137033 -0.751445 1.448731 3 1 0 -0.505690 -0.147541 2.098166 4 1 0 -0.933740 -1.803209 1.649043 5 6 0 -0.873137 -0.458447 -0.018833 6 6 0 0.573678 -0.716378 -0.443249 7 1 0 0.752363 -1.781257 -0.278473 8 1 0 0.668056 -0.540483 -1.517927 9 6 0 1.676332 0.081236 0.258860 10 1 0 1.502464 0.068528 1.341990 11 6 0 3.038143 -0.530815 -0.009896 12 1 0 3.101639 -1.535847 0.407858 13 1 0 3.815571 0.084071 0.440676 14 1 0 3.223955 -0.583589 -1.083697 15 6 0 -1.842073 -1.202790 -0.921757 16 1 0 -2.870197 -0.960161 -0.660323 17 1 0 -1.696590 -2.276187 -0.802155 18 1 0 -1.671552 -0.944674 -1.966579 19 8 0 -1.065966 0.994487 -0.239915 20 8 0 -2.258551 1.414297 0.055239 21 8 0 1.739239 1.421008 -0.194893 22 1 0 0.858240 1.799764 -0.165917 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5681451 1.0492439 0.9079983 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 508.2907347745 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 = 508.2759818403 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: "c5t-oh-avtz-r13.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 0.005534 -0.000496 -0.000901 Ang= 0.64 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 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) = -462.051259725 A.U. after 14 cycles NFock= 14 Conv=0.53D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, 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 1 0.000142431 -0.000050910 -0.000021608 2 6 0.000017511 0.000084455 0.000017580 3 1 -0.000125788 -0.000100368 -0.000063874 4 1 -0.000008143 0.000128294 -0.000023945 5 6 -0.000058154 -0.000620293 0.000174923 6 6 0.000013442 0.000211943 0.000065031 7 1 0.000004576 0.000098297 -0.000026247 8 1 -0.000009107 -0.000035125 0.000138128 9 6 0.000046769 -0.000443097 -0.000101343 10 1 0.000048108 0.000072704 -0.000155697 11 6 0.000079672 -0.000041084 0.000030788 12 1 0.000019773 0.000127164 -0.000046393 13 1 -0.000070079 -0.000081342 -0.000050938 14 1 -0.000046374 0.000008513 0.000124810 15 6 0.000030863 0.000131342 -0.000083046 16 1 0.000097324 -0.000032434 -0.000018429 17 1 -0.000031264 0.000125762 -0.000000941 18 1 -0.000032136 -0.000066846 0.000119931 19 8 -0.000354188 0.000347306 -0.000018666 20 8 0.000320341 -0.000069846 -0.000114206 21 8 -0.000401434 0.000273438 0.000140888 22 1 0.000315857 -0.000067873 -0.000086748 ------------------------------------------------------------------- Cartesian Forces: Max 0.000620293 RMS 0.000159760 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000342401 RMS 0.000083304 Search for a local minimum. Step number 7 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -6.00D-06 DEPred=-5.06D-06 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 8.25D-02 DXNew= 4.2174D-01 2.4736D-01 Trust test= 1.18D+00 RLast= 8.25D-02 DXMaxT set to 2.51D-01 ITU= 1 1 1 -1 1 1 0 Eigenvalues --- 0.00054 0.00324 0.00380 0.00394 0.00422 Eigenvalues --- 0.00497 0.00927 0.03555 0.04086 0.04552 Eigenvalues --- 0.04744 0.05172 0.05560 0.05614 0.05626 Eigenvalues --- 0.05747 0.05755 0.05775 0.07028 0.07178 Eigenvalues --- 0.07856 0.09108 0.12566 0.15863 0.15970 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16010 Eigenvalues --- 0.16035 0.16120 0.16413 0.16549 0.17231 Eigenvalues --- 0.19155 0.20209 0.25492 0.25619 0.28354 Eigenvalues --- 0.29632 0.29764 0.30386 0.32369 0.33747 Eigenvalues --- 0.33895 0.33971 0.34103 0.34122 0.34169 Eigenvalues --- 0.34204 0.34264 0.34352 0.34411 0.34513 Eigenvalues --- 0.36517 0.39505 0.45482 0.56790 0.63101 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-1.22855095D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.29010 -0.08023 -0.15672 -0.00642 -0.04673 Iteration 1 RMS(Cart)= 0.01782950 RMS(Int)= 0.00012813 Iteration 2 RMS(Cart)= 0.00016312 RMS(Int)= 0.00000030 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05618 -0.00015 0.00016 -0.00033 -0.00017 2.05601 R2 2.05717 -0.00017 0.00020 -0.00033 -0.00013 2.05704 R3 2.05942 -0.00013 0.00016 -0.00029 -0.00013 2.05929 R4 2.87166 -0.00010 0.00027 0.00003 0.00031 2.87197 R5 2.89068 -0.00003 0.00008 0.00012 0.00020 2.89088 R6 2.87099 -0.00013 0.00027 -0.00003 0.00025 2.87123 R7 2.80105 0.00029 -0.00085 -0.00065 -0.00151 2.79955 R8 2.06409 -0.00010 0.00012 -0.00027 -0.00015 2.06394 R9 2.06558 -0.00014 0.00022 -0.00019 0.00004 2.06562 R10 2.89381 -0.00015 -0.00005 -0.00061 -0.00066 2.89315 R11 2.07316 -0.00016 0.00023 -0.00022 0.00001 2.07317 R12 2.86676 -0.00003 0.00015 0.00005 0.00020 2.86696 R13 2.67571 0.00018 -0.00023 -0.00014 -0.00037 2.67534 R14 2.06027 -0.00014 0.00020 -0.00027 -0.00006 2.06021 R15 2.05754 -0.00012 0.00018 -0.00022 -0.00004 2.05750 R16 2.06176 -0.00013 0.00014 -0.00027 -0.00013 2.06163 R17 2.05647 -0.00010 0.00015 -0.00018 -0.00003 2.05643 R18 2.05941 -0.00013 0.00013 -0.00032 -0.00018 2.05923 R19 2.05915 -0.00014 0.00020 -0.00025 -0.00005 2.05910 R20 2.45345 -0.00034 0.00077 -0.00038 0.00039 2.45385 R21 1.81301 -0.00032 0.00032 -0.00046 -0.00014 1.81287 A1 1.89360 -0.00003 -0.00014 -0.00036 -0.00050 1.89309 A2 1.89635 -0.00001 0.00025 0.00012 0.00037 1.89672 A3 1.92250 0.00002 0.00002 0.00028 0.00030 1.92280 A4 1.89394 -0.00002 0.00011 -0.00005 0.00007 1.89401 A5 1.94815 0.00007 -0.00042 0.00005 -0.00037 1.94779 A6 1.90837 -0.00003 0.00019 -0.00005 0.00015 1.90852 A7 1.98198 0.00002 0.00019 0.00071 0.00090 1.98287 A8 1.94845 0.00000 -0.00019 0.00008 -0.00011 1.94834 A9 1.88646 0.00006 0.00009 0.00068 0.00077 1.88724 A10 1.93447 0.00002 -0.00034 -0.00043 -0.00077 1.93370 A11 1.82032 -0.00006 0.00002 -0.00049 -0.00048 1.81984 A12 1.88455 -0.00005 0.00028 -0.00063 -0.00035 1.88420 A13 1.85174 -0.00002 0.00007 0.00004 0.00010 1.85184 A14 1.90426 -0.00007 -0.00044 -0.00077 -0.00121 1.90305 A15 2.05558 0.00018 -0.00010 0.00121 0.00111 2.05669 A16 1.86615 0.00002 0.00019 -0.00023 -0.00004 1.86612 A17 1.89741 -0.00007 -0.00036 -0.00097 -0.00133 1.89608 A18 1.88052 -0.00005 0.00066 0.00058 0.00123 1.88175 A19 1.90977 0.00000 -0.00032 -0.00051 -0.00084 1.90893 A20 1.93373 0.00003 -0.00033 -0.00002 -0.00035 1.93338 A21 1.95833 -0.00001 0.00043 0.00085 0.00128 1.95961 A22 1.88862 -0.00001 -0.00025 -0.00043 -0.00068 1.88794 A23 1.91176 -0.00004 0.00042 -0.00032 0.00011 1.91186 A24 1.85991 0.00002 0.00005 0.00040 0.00045 1.86036 A25 1.93512 0.00004 -0.00008 0.00014 0.00006 1.93518 A26 1.91751 0.00003 -0.00020 0.00005 -0.00015 1.91736 A27 1.92491 -0.00005 0.00020 -0.00007 0.00014 1.92505 A28 1.89699 -0.00003 -0.00004 -0.00021 -0.00024 1.89675 A29 1.89928 0.00000 0.00013 0.00010 0.00022 1.89951 A30 1.88915 0.00001 -0.00001 -0.00002 -0.00004 1.88911 A31 1.92893 -0.00001 -0.00030 -0.00033 -0.00063 1.92830 A32 1.90943 -0.00001 0.00006 -0.00002 0.00004 1.90948 A33 1.93264 0.00005 0.00001 0.00043 0.00043 1.93308 A34 1.89585 -0.00001 0.00010 -0.00016 -0.00006 1.89579 A35 1.90222 -0.00001 -0.00001 0.00001 0.00000 1.90222 A36 1.89405 -0.00002 0.00016 0.00007 0.00022 1.89428 A37 1.98509 0.00012 -0.00046 0.00014 -0.00032 1.98477 A38 1.89977 0.00015 0.00003 0.00150 0.00154 1.90131 D1 3.13741 0.00000 0.00491 0.00925 0.01416 -3.13161 D2 -0.94336 0.00004 0.00444 0.00932 0.01376 -0.92961 D3 1.12677 0.00002 0.00473 0.00902 0.01375 1.14052 D4 1.03268 -0.00002 0.00535 0.00948 0.01484 1.04752 D5 -3.04810 0.00003 0.00488 0.00955 0.01443 -3.03367 D6 -0.97797 0.00001 0.00517 0.00925 0.01442 -0.96354 D7 -1.06303 -0.00002 0.00535 0.00954 0.01489 -1.04814 D8 1.13938 0.00003 0.00488 0.00960 0.01448 1.15386 D9 -3.07367 0.00001 0.00516 0.00931 0.01448 -3.05920 D10 1.07875 0.00002 0.00558 0.01272 0.01829 1.09704 D11 3.08363 -0.00001 0.00562 0.01210 0.01773 3.10136 D12 -1.04995 0.00001 0.00607 0.01315 0.01922 -1.03074 D13 -1.13103 -0.00002 0.00596 0.01239 0.01836 -1.11267 D14 0.87386 -0.00004 0.00601 0.01178 0.01779 0.89165 D15 3.02346 -0.00003 0.00646 0.01283 0.01928 3.04274 D16 3.12824 0.00006 0.00579 0.01360 0.01939 -3.13556 D17 -1.15006 0.00003 0.00584 0.01299 0.01882 -1.13124 D18 0.99953 0.00005 0.00628 0.01403 0.02031 1.01985 D19 0.98356 -0.00001 0.00337 0.00488 0.00825 0.99182 D20 -1.10317 0.00001 0.00340 0.00530 0.00869 -1.09447 D21 3.09321 0.00001 0.00316 0.00496 0.00812 3.10133 D22 -3.07142 0.00004 0.00320 0.00555 0.00875 -3.06267 D23 1.12504 0.00006 0.00322 0.00597 0.00919 1.13423 D24 -0.96177 0.00005 0.00299 0.00563 0.00862 -0.95315 D25 -1.08771 -0.00005 0.00320 0.00439 0.00759 -1.08012 D26 3.10875 -0.00003 0.00322 0.00481 0.00803 3.11678 D27 1.02194 -0.00003 0.00299 0.00447 0.00746 1.02940 D28 -1.03841 -0.00001 0.00194 -0.00634 -0.00440 -1.04281 D29 3.13049 -0.00004 0.00167 -0.00724 -0.00557 3.12492 D30 1.07198 -0.00001 0.00193 -0.00621 -0.00429 1.06769 D31 0.80753 0.00000 0.00566 0.00855 0.01422 0.82175 D32 2.88851 0.00001 0.00495 0.00768 0.01263 2.90115 D33 -1.31820 0.00006 0.00507 0.00874 0.01381 -1.30439 D34 -1.29762 -0.00004 0.00594 0.00844 0.01438 -1.28324 D35 0.78337 -0.00003 0.00523 0.00757 0.01279 0.79616 D36 2.85984 0.00002 0.00535 0.00862 0.01397 2.87381 D37 2.96907 0.00000 0.00556 0.00890 0.01446 2.98353 D38 -1.23313 0.00001 0.00484 0.00803 0.01287 -1.22025 D39 0.84335 0.00006 0.00497 0.00908 0.01405 0.85740 D40 -1.10921 0.00000 -0.00001 0.00011 0.00010 -1.10911 D41 3.07676 0.00000 0.00022 0.00024 0.00046 3.07723 D42 0.99572 0.00000 0.00024 0.00027 0.00051 0.99624 D43 0.98446 0.00002 -0.00076 -0.00080 -0.00156 0.98290 D44 -1.11275 0.00002 -0.00053 -0.00067 -0.00120 -1.11395 D45 3.08939 0.00002 -0.00051 -0.00063 -0.00114 3.08825 D46 3.03903 -0.00002 -0.00036 -0.00118 -0.00154 3.03748 D47 0.94181 -0.00003 -0.00014 -0.00105 -0.00118 0.94063 D48 -1.13923 -0.00002 -0.00012 -0.00101 -0.00113 -1.14036 D49 0.87173 -0.00006 -0.00781 -0.01306 -0.02087 0.85086 D50 -1.25286 -0.00003 -0.00798 -0.01276 -0.02074 -1.27360 D51 2.99109 -0.00001 -0.00793 -0.01231 -0.02024 2.97086 Item Value Threshold Converged? Maximum Force 0.000342 0.000450 YES RMS Force 0.000083 0.000300 YES Maximum Displacement 0.069589 0.001800 NO RMS Displacement 0.017818 0.001200 NO Predicted change in Energy=-3.724965D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.204418 -0.584207 1.645782 2 6 0 -1.158500 -0.774548 1.414357 3 1 0 -0.542873 -0.175770 2.083222 4 1 0 -0.946426 -1.827465 1.598475 5 6 0 -0.877344 -0.451751 -0.043890 6 6 0 0.573056 -0.705368 -0.458938 7 1 0 0.741176 -1.777173 -0.333051 8 1 0 0.681843 -0.489319 -1.524917 9 6 0 1.673456 0.053484 0.287509 10 1 0 1.492901 -0.012883 1.367588 11 6 0 3.034923 -0.549807 -0.002537 12 1 0 3.092559 -1.574112 0.366303 13 1 0 3.811479 0.039551 0.482304 14 1 0 3.227421 -0.550803 -1.076388 15 6 0 -1.838401 -1.174211 -0.972853 16 1 0 -2.868191 -0.926990 -0.722593 17 1 0 -1.703502 -2.250392 -0.867608 18 1 0 -1.650535 -0.901474 -2.010936 19 8 0 -1.063178 1.005174 -0.237674 20 8 0 -2.259539 1.421649 0.047666 21 8 0 1.743646 1.413855 -0.098171 22 1 0 0.861571 1.790243 -0.073918 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.087994 0.000000 3 H 1.766042 1.088537 0.000000 4 H 1.769315 1.089729 1.768031 0.000000 5 C 2.152594 1.519780 2.170862 2.143531 0.000000 6 C 3.486959 2.551922 2.826367 2.793005 1.529787 7 H 3.743725 2.769018 3.170434 2.565409 2.111863 8 H 4.288687 3.479590 3.823207 3.767953 2.150795 9 C 4.158060 3.158386 2.861688 3.481434 2.621387 10 H 3.751529 2.759030 2.164033 3.048988 2.793374 11 C 5.492616 4.432031 4.158236 4.477364 3.913715 12 H 5.538497 4.450756 4.256706 4.230347 4.145852 13 H 6.159039 5.121735 4.644317 5.231562 4.743766 14 H 6.075870 5.048779 4.933447 5.119155 4.233788 15 C 2.709119 2.514114 3.466248 2.798944 1.519392 16 H 2.483404 2.740955 3.720757 3.145059 2.156377 17 H 3.056831 2.771733 3.789263 2.614115 2.143865 18 H 3.712012 3.462779 4.302987 3.792239 2.160867 19 O 2.715873 2.430165 2.655543 3.377709 1.481457 20 O 2.565243 2.811301 3.105186 3.832234 2.329908 21 O 4.756136 3.936915 3.537450 4.541062 3.217611 22 H 4.242130 3.588008 3.238970 4.376478 2.837475 6 7 8 9 10 6 C 0.000000 7 H 1.092190 0.000000 8 H 1.093079 1.755742 0.000000 9 C 1.530987 2.146054 2.136076 0.000000 10 H 2.159131 2.563197 3.041610 1.097076 0.000000 11 C 2.508644 2.622393 2.803264 1.517129 2.131516 12 H 2.789917 2.461571 3.250392 2.160818 2.449268 13 H 3.453726 3.659515 3.755431 2.146924 2.482394 14 H 2.729613 2.870182 2.585522 2.154109 3.044821 15 C 2.509790 2.725275 2.669359 3.927962 4.233665 16 H 3.458441 3.728550 3.665791 4.754808 4.921745 17 H 2.781515 2.546790 3.036989 4.248057 4.496614 18 H 2.718733 3.049988 2.417865 4.152554 4.699490 19 O 2.377429 3.317566 2.633553 2.944605 3.185411 20 O 3.578330 4.402465 3.844028 4.171073 4.228579 21 O 2.447762 3.353025 2.604824 1.415728 2.060802 22 H 2.541565 3.578840 2.708155 1.950927 2.393278 11 12 13 14 15 11 C 0.000000 12 H 1.090214 0.000000 13 H 1.088784 1.770370 0.000000 14 H 1.090969 1.773896 1.766115 0.000000 15 C 5.008062 5.125195 5.959181 5.105086 0.000000 16 H 5.958818 6.093850 6.855944 6.117448 1.088218 17 H 5.108133 4.998210 6.122182 5.219789 1.089697 18 H 5.109878 5.347957 6.077447 4.979036 1.089630 19 O 4.389498 4.928251 5.021262 4.640446 2.427175 20 O 5.649823 6.141749 6.241504 5.938080 2.820870 21 O 2.352129 3.311080 2.549823 2.649222 4.504910 22 H 3.194430 4.060786 3.475091 3.476015 4.109248 16 17 18 19 20 16 H 0.000000 17 H 1.768876 0.000000 18 H 1.772898 1.769062 0.000000 19 O 2.688210 3.377209 2.669223 0.000000 20 O 2.545557 3.825022 3.163168 1.298519 0.000000 21 O 5.209463 5.089359 4.532095 2.839849 4.005849 22 H 4.659964 4.851420 4.160295 2.085140 3.145151 21 22 21 O 0.000000 22 H 0.959328 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 1 0 -2.172526 -0.535896 1.699914 2 6 0 -1.128761 -0.727436 1.459922 3 1 0 -0.507788 -0.099790 2.096606 4 1 0 -0.906024 -1.771229 1.679912 5 6 0 -0.871781 -0.457405 -0.013433 6 6 0 0.574157 -0.716209 -0.440671 7 1 0 0.752222 -1.781359 -0.277495 8 1 0 0.665435 -0.539394 -1.515486 9 6 0 1.679780 0.077684 0.260222 10 1 0 1.515823 0.050467 1.344636 11 6 0 3.041298 -0.526492 -0.027737 12 1 0 3.112151 -1.535869 0.378099 13 1 0 3.820509 0.085989 0.422984 14 1 0 3.217797 -0.566273 -1.103599 15 6 0 -1.841070 -1.220779 -0.900162 16 1 0 -2.868861 -0.971584 -0.643713 17 1 0 -1.696497 -2.291305 -0.756944 18 1 0 -1.670737 -0.985721 -1.950414 19 8 0 -1.071475 0.989925 -0.258534 20 8 0 -2.266569 1.408399 0.029183 21 8 0 1.733948 1.423148 -0.176900 22 1 0 0.849515 1.794003 -0.153328 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5736010 1.0483045 0.9075812 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 508.3148684432 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 = 508.3001012186 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: "c5t-oh-avtz-r13.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 0.004479 -0.000610 -0.001047 Ang= 0.53 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 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) = -462.051263061 A.U. after 14 cycles NFock= 14 Conv=0.85D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, 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 1 0.000071684 -0.000037208 -0.000013490 2 6 0.000061472 0.000226762 -0.000086625 3 1 -0.000062997 -0.000094960 -0.000039000 4 1 -0.000022710 0.000080416 -0.000007724 5 6 -0.000016829 -0.000919395 0.000047941 6 6 0.000000115 0.000220656 0.000085113 7 1 0.000023100 0.000043954 -0.000029591 8 1 -0.000018567 -0.000036244 0.000112185 9 6 0.000029492 -0.000538928 -0.000035459 10 1 0.000007523 0.000082909 -0.000111642 11 6 0.000051973 0.000003148 0.000045106 12 1 0.000012962 0.000094701 -0.000039150 13 1 -0.000059575 -0.000064682 -0.000040003 14 1 -0.000036868 0.000002697 0.000091576 15 6 0.000044359 0.000092158 -0.000027944 16 1 0.000105666 -0.000049436 -0.000023681 17 1 -0.000022103 0.000069454 -0.000013983 18 1 -0.000019810 -0.000051949 0.000103662 19 8 -0.000527104 0.000637398 0.000038955 20 8 0.000442813 -0.000044176 -0.000055045 21 8 -0.000321834 0.000331047 0.000043230 22 1 0.000257238 -0.000048322 -0.000044431 ------------------------------------------------------------------- Cartesian Forces: Max 0.000919395 RMS 0.000197553 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000595439 RMS 0.000095749 Search for a local minimum. Step number 8 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -3.34D-06 DEPred=-3.72D-06 R= 8.96D-01 TightC=F SS= 1.41D+00 RLast= 9.34D-02 DXNew= 4.2174D-01 2.8029D-01 Trust test= 8.96D-01 RLast= 9.34D-02 DXMaxT set to 2.80D-01 ITU= 1 1 1 1 -1 1 1 0 Eigenvalues --- 0.00034 0.00355 0.00390 0.00422 0.00494 Eigenvalues --- 0.00501 0.00912 0.03583 0.04143 0.04615 Eigenvalues --- 0.04739 0.05136 0.05567 0.05614 0.05627 Eigenvalues --- 0.05748 0.05761 0.05774 0.07034 0.07318 Eigenvalues --- 0.08041 0.09118 0.12552 0.15846 0.15970 Eigenvalues --- 0.16000 0.16000 0.16001 0.16004 0.16009 Eigenvalues --- 0.16035 0.16129 0.16393 0.16595 0.17435 Eigenvalues --- 0.19183 0.20251 0.25566 0.26433 0.28368 Eigenvalues --- 0.29632 0.29781 0.31352 0.33022 0.33762 Eigenvalues --- 0.33911 0.33972 0.34121 0.34140 0.34175 Eigenvalues --- 0.34209 0.34266 0.34383 0.34458 0.34612 Eigenvalues --- 0.36426 0.38749 0.44901 0.55125 0.64091 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.48530612D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.97123 0.44898 -0.64193 0.18048 0.04124 Iteration 1 RMS(Cart)= 0.00966080 RMS(Int)= 0.00004072 Iteration 2 RMS(Cart)= 0.00005032 RMS(Int)= 0.00000023 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05601 -0.00008 -0.00002 -0.00014 -0.00016 2.05585 R2 2.05704 -0.00011 0.00004 -0.00028 -0.00024 2.05680 R3 2.05929 -0.00008 -0.00001 -0.00014 -0.00015 2.05914 R4 2.87197 -0.00018 0.00009 -0.00031 -0.00023 2.87174 R5 2.89088 -0.00009 -0.00004 0.00004 0.00000 2.89088 R6 2.87123 -0.00012 0.00015 -0.00031 -0.00016 2.87107 R7 2.79955 0.00060 -0.00043 0.00084 0.00041 2.79995 R8 2.06394 -0.00004 -0.00002 -0.00008 -0.00009 2.06385 R9 2.06562 -0.00012 0.00002 -0.00015 -0.00013 2.06549 R10 2.89315 -0.00016 -0.00011 -0.00057 -0.00068 2.89247 R11 2.07317 -0.00012 0.00005 -0.00022 -0.00016 2.07301 R12 2.86696 -0.00005 0.00012 -0.00019 -0.00007 2.86689 R13 2.67534 0.00027 -0.00011 0.00032 0.00021 2.67554 R14 2.06021 -0.00010 0.00003 -0.00020 -0.00017 2.06003 R15 2.05750 -0.00010 0.00003 -0.00018 -0.00015 2.05735 R16 2.06163 -0.00010 -0.00003 -0.00015 -0.00018 2.06145 R17 2.05643 -0.00012 -0.00002 -0.00015 -0.00018 2.05626 R18 2.05923 -0.00007 -0.00002 -0.00015 -0.00017 2.05906 R19 2.05910 -0.00012 0.00002 -0.00021 -0.00019 2.05891 R20 2.45385 -0.00043 0.00031 -0.00052 -0.00021 2.45364 R21 1.81287 -0.00026 0.00004 -0.00035 -0.00031 1.81256 A1 1.89309 -0.00001 -0.00005 -0.00018 -0.00023 1.89286 A2 1.89672 -0.00002 0.00016 -0.00013 0.00003 1.89675 A3 1.92280 0.00001 0.00004 0.00015 0.00019 1.92299 A4 1.89401 -0.00003 0.00004 -0.00013 -0.00010 1.89391 A5 1.94779 0.00006 -0.00026 0.00035 0.00009 1.94788 A6 1.90852 -0.00001 0.00009 -0.00007 0.00002 1.90853 A7 1.98287 0.00002 -0.00017 0.00092 0.00075 1.98362 A8 1.94834 0.00003 0.00003 0.00018 0.00020 1.94854 A9 1.88724 -0.00005 0.00014 -0.00040 -0.00026 1.88698 A10 1.93370 -0.00001 -0.00020 -0.00008 -0.00029 1.93341 A11 1.81984 -0.00004 -0.00012 -0.00037 -0.00049 1.81935 A12 1.88420 0.00005 0.00036 -0.00036 0.00000 1.88420 A13 1.85184 0.00002 0.00009 0.00008 0.00016 1.85201 A14 1.90305 -0.00003 -0.00022 -0.00059 -0.00081 1.90224 A15 2.05669 0.00003 -0.00008 0.00094 0.00086 2.05755 A16 1.86612 -0.00001 0.00010 -0.00030 -0.00020 1.86592 A17 1.89608 -0.00003 -0.00028 -0.00064 -0.00091 1.89517 A18 1.88175 0.00001 0.00040 0.00038 0.00078 1.88253 A19 1.90893 -0.00001 -0.00032 -0.00010 -0.00042 1.90851 A20 1.93338 0.00005 -0.00006 0.00009 0.00002 1.93340 A21 1.95961 -0.00002 0.00039 0.00029 0.00068 1.96029 A22 1.88794 0.00000 -0.00021 -0.00002 -0.00023 1.88771 A23 1.91186 -0.00003 -0.00010 -0.00011 -0.00021 1.91166 A24 1.86036 0.00001 0.00029 -0.00015 0.00014 1.86050 A25 1.93518 0.00003 0.00007 -0.00001 0.00007 1.93525 A26 1.91736 0.00002 -0.00005 0.00001 -0.00004 1.91733 A27 1.92505 -0.00004 -0.00002 0.00001 0.00000 1.92504 A28 1.89675 -0.00002 -0.00007 -0.00007 -0.00014 1.89661 A29 1.89951 0.00000 0.00007 0.00002 0.00009 1.89960 A30 1.88911 0.00001 -0.00002 0.00004 0.00002 1.88913 A31 1.92830 0.00001 -0.00017 -0.00012 -0.00029 1.92801 A32 1.90948 0.00001 -0.00001 0.00007 0.00006 1.90953 A33 1.93308 0.00002 0.00009 0.00019 0.00027 1.93335 A34 1.89579 -0.00002 0.00003 -0.00017 -0.00015 1.89564 A35 1.90222 0.00000 0.00001 0.00005 0.00006 1.90227 A36 1.89428 -0.00002 0.00006 -0.00001 0.00005 1.89432 A37 1.98477 0.00022 0.00032 -0.00026 0.00006 1.98482 A38 1.90131 0.00012 0.00033 0.00082 0.00116 1.90247 D1 -3.13161 -0.00002 0.00294 0.00452 0.00746 -3.12415 D2 -0.92961 0.00001 0.00255 0.00530 0.00784 -0.92176 D3 1.14052 0.00005 0.00309 0.00471 0.00780 1.14832 D4 1.04752 -0.00004 0.00315 0.00442 0.00757 1.05509 D5 -3.03367 -0.00002 0.00276 0.00520 0.00795 -3.02572 D6 -0.96354 0.00003 0.00331 0.00461 0.00791 -0.95563 D7 -1.04814 -0.00004 0.00321 0.00441 0.00762 -1.04052 D8 1.15386 -0.00001 0.00282 0.00519 0.00800 1.16186 D9 -3.05920 0.00003 0.00337 0.00460 0.00796 -3.05124 D10 1.09704 0.00005 0.00564 0.00594 0.01158 1.10862 D11 3.10136 0.00004 0.00569 0.00535 0.01104 3.11240 D12 -1.03074 0.00006 0.00598 0.00608 0.01206 -1.01867 D13 -1.11267 0.00000 0.00591 0.00504 0.01094 -1.10172 D14 0.89165 -0.00001 0.00596 0.00445 0.01041 0.90206 D15 3.04274 0.00001 0.00625 0.00518 0.01143 3.05417 D16 -3.13556 -0.00003 0.00565 0.00570 0.01134 -3.12421 D17 -1.13124 -0.00004 0.00570 0.00511 0.01081 -1.12043 D18 1.01985 -0.00002 0.00599 0.00584 0.01183 1.03168 D19 0.99182 -0.00003 0.00205 0.00218 0.00423 0.99605 D20 -1.09447 -0.00002 0.00213 0.00243 0.00456 -1.08991 D21 3.10133 -0.00001 0.00201 0.00228 0.00429 3.10563 D22 -3.06267 0.00001 0.00169 0.00347 0.00516 -3.05751 D23 1.13423 0.00002 0.00176 0.00372 0.00549 1.13971 D24 -0.95315 0.00003 0.00164 0.00358 0.00522 -0.94793 D25 -1.08012 -0.00001 0.00164 0.00279 0.00443 -1.07569 D26 3.11678 0.00000 0.00171 0.00304 0.00476 3.12153 D27 1.02940 0.00001 0.00159 0.00290 0.00449 1.03389 D28 -1.04281 0.00003 0.00291 0.00641 0.00932 -1.03349 D29 3.12492 0.00006 0.00310 0.00574 0.00884 3.13376 D30 1.06769 0.00006 0.00323 0.00618 0.00941 1.07711 D31 0.82175 -0.00002 0.00445 0.00235 0.00680 0.82854 D32 2.90115 0.00001 0.00395 0.00231 0.00626 2.90741 D33 -1.30439 0.00005 0.00453 0.00237 0.00690 -1.29749 D34 -1.28324 -0.00004 0.00461 0.00210 0.00671 -1.27653 D35 0.79616 -0.00001 0.00411 0.00206 0.00617 0.80234 D36 2.87381 0.00002 0.00470 0.00212 0.00681 2.88063 D37 2.98353 -0.00002 0.00443 0.00258 0.00701 2.99054 D38 -1.22025 0.00001 0.00393 0.00254 0.00647 -1.21378 D39 0.85740 0.00004 0.00451 0.00259 0.00711 0.86451 D40 -1.10911 0.00000 0.00000 0.00025 0.00025 -1.10885 D41 3.07723 -0.00001 0.00007 0.00034 0.00041 3.07764 D42 0.99624 -0.00001 0.00013 0.00028 0.00041 0.99665 D43 0.98290 0.00002 -0.00056 0.00016 -0.00039 0.98251 D44 -1.11395 0.00002 -0.00049 0.00025 -0.00024 -1.11418 D45 3.08825 0.00002 -0.00043 0.00019 -0.00024 3.08801 D46 3.03748 -0.00001 -0.00063 -0.00005 -0.00068 3.03681 D47 0.94063 -0.00002 -0.00056 0.00004 -0.00052 0.94011 D48 -1.14036 -0.00002 -0.00050 -0.00002 -0.00052 -1.14088 D49 0.85086 -0.00004 -0.00490 -0.00772 -0.01262 0.83823 D50 -1.27360 0.00000 -0.00469 -0.00770 -0.01240 -1.28600 D51 2.97086 0.00001 -0.00456 -0.00754 -0.01210 2.95876 Item Value Threshold Converged? Maximum Force 0.000595 0.000450 NO RMS Force 0.000096 0.000300 YES Maximum Displacement 0.037294 0.001800 NO RMS Displacement 0.009659 0.001200 NO Predicted change in Energy=-2.220678D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.206962 -0.583324 1.641721 2 6 0 -1.159038 -0.765913 1.413543 3 1 0 -0.550307 -0.157145 2.079493 4 1 0 -0.937909 -1.815496 1.605402 5 6 0 -0.877754 -0.450724 -0.046217 6 6 0 0.573027 -0.703836 -0.460247 7 1 0 0.739750 -1.776476 -0.340178 8 1 0 0.682897 -0.482246 -1.524907 9 6 0 1.673811 0.048149 0.291826 10 1 0 1.495399 -0.030511 1.371347 11 6 0 3.035341 -0.550504 -0.007205 12 1 0 3.094806 -1.578577 0.350421 13 1 0 3.812075 0.034322 0.482628 14 1 0 3.225891 -0.539584 -1.081252 15 6 0 -1.837297 -1.179339 -0.971792 16 1 0 -2.867219 -0.928657 -0.725959 17 1 0 -1.704336 -2.254737 -0.857404 18 1 0 -1.646618 -0.915405 -2.011529 19 8 0 -1.065606 1.005117 -0.247687 20 8 0 -2.259375 1.423265 0.045463 21 8 0 1.741944 1.413014 -0.078435 22 1 0 0.858603 1.786291 -0.059301 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.087911 0.000000 3 H 1.765724 1.088412 0.000000 4 H 1.769198 1.089648 1.767803 0.000000 5 C 2.152559 1.519659 2.170726 2.143378 0.000000 6 C 3.487282 2.552448 2.830376 2.790274 1.529789 7 H 3.746285 2.775279 3.184539 2.569309 2.111955 8 H 4.288244 3.479609 3.823373 3.768741 2.150151 9 C 4.157087 3.153724 2.860873 3.466949 2.621761 10 H 3.753156 2.754747 2.168505 3.026870 2.796055 11 C 5.495614 4.433704 4.167242 4.470730 3.914561 12 H 5.546777 4.459354 4.277500 4.230119 4.148568 13 H 6.160664 5.120443 4.649409 5.219655 4.744412 14 H 6.077202 5.050033 4.939255 5.116962 4.233096 15 C 2.705981 2.514116 3.465770 2.802771 1.519306 16 H 2.482157 2.742597 3.719391 3.153405 2.156024 17 H 3.048259 2.769684 3.789068 2.616440 2.143764 18 H 3.710862 3.462831 4.302710 3.794025 2.160910 19 O 2.719504 2.430013 2.651821 3.377293 1.481672 20 O 2.564602 2.806222 3.091260 3.830046 2.330046 21 O 4.747438 3.922935 3.518020 4.521084 3.215179 22 H 4.231577 3.571259 3.215029 4.355636 2.831845 6 7 8 9 10 6 C 0.000000 7 H 1.092140 0.000000 8 H 1.093011 1.755518 0.000000 9 C 1.530627 2.145030 2.136293 0.000000 10 H 2.158443 2.559046 3.041795 1.096989 0.000000 11 C 2.508335 2.623664 2.800370 1.517092 2.131249 12 H 2.789575 2.462190 3.245937 2.160764 2.448858 13 H 3.453306 3.659942 3.753505 2.146805 2.482139 14 H 2.729526 2.874019 2.582041 2.154002 3.044504 15 C 2.509471 2.719684 2.672687 3.928274 4.232844 16 H 3.457809 3.725299 3.666186 4.755101 4.923189 17 H 2.783777 2.543583 3.047321 4.246868 4.489189 18 H 2.716258 3.038027 2.418897 4.154410 4.700974 19 O 2.377146 3.317398 2.626938 2.951486 3.201960 20 O 3.578100 4.402478 3.841093 4.173918 4.239075 21 O 2.448101 3.353468 2.608807 1.415836 2.060684 22 H 2.538315 3.575797 2.706499 1.951665 2.398549 11 12 13 14 15 11 C 0.000000 12 H 1.090122 0.000000 13 H 1.088703 1.770140 0.000000 14 H 1.090874 1.773803 1.765985 0.000000 15 C 5.006841 5.121844 5.958500 5.104620 0.000000 16 H 5.958172 6.093171 6.855726 6.115848 1.088124 17 H 5.108012 4.994778 6.120970 5.224845 1.089608 18 H 5.105996 5.338512 6.076193 4.974736 1.089530 19 O 4.392671 4.933786 5.026687 4.636581 2.427279 20 O 5.650889 6.145837 6.243619 5.933836 2.826041 21 O 2.352308 3.311158 2.549711 2.649600 4.508808 22 H 3.193981 4.060889 3.476504 3.472483 4.110411 16 17 18 19 20 16 H 0.000000 17 H 1.768633 0.000000 18 H 1.772776 1.768940 0.000000 19 O 2.685896 3.377334 2.671539 0.000000 20 O 2.548746 3.827654 3.174282 1.298410 0.000000 21 O 5.210288 5.092744 4.543208 2.842071 4.003250 22 H 4.658017 4.851344 4.169710 2.085259 3.140788 21 22 21 O 0.000000 22 H 0.959164 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 1 0 -2.171725 -0.523095 1.703152 2 6 0 -1.126129 -0.707685 1.466075 3 1 0 -0.511884 -0.064232 2.093221 4 1 0 -0.892830 -1.745587 1.702005 5 6 0 -0.871470 -0.457570 -0.011069 6 6 0 0.574488 -0.717953 -0.437288 7 1 0 0.752417 -1.782609 -0.271099 8 1 0 0.665027 -0.544567 -1.512654 9 6 0 1.680870 0.076393 0.261104 10 1 0 1.520807 0.045923 1.345925 11 6 0 3.042457 -0.524587 -0.032959 12 1 0 3.116644 -1.534674 0.370261 13 1 0 3.822006 0.088199 0.416566 14 1 0 3.215332 -0.561436 -1.109417 15 6 0 -1.839673 -1.235415 -0.886186 16 1 0 -2.867569 -0.981854 -0.634890 17 1 0 -1.695568 -2.303353 -0.724982 18 1 0 -1.668295 -1.017950 -1.939948 19 8 0 -1.075168 0.985972 -0.275732 20 8 0 -2.267557 1.407696 0.017907 21 8 0 1.731143 1.423335 -0.172269 22 1 0 0.845037 1.790118 -0.155459 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5744643 1.0483294 0.9075895 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 508.3344236787 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 = 508.3196467561 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: "c5t-oh-avtz-r13.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.004033 -0.000177 -0.000446 Ang= 0.47 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 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) = -462.051265228 A.U. after 14 cycles NFock= 14 Conv=0.39D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, 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 1 0.000051171 -0.000028148 0.000001260 2 6 0.000031658 0.000114194 -0.000099155 3 1 0.000009603 -0.000042083 -0.000012965 4 1 -0.000009294 0.000013675 0.000003219 5 6 0.000078641 -0.000762310 0.000175965 6 6 -0.000041795 0.000156895 0.000057631 7 1 0.000009432 -0.000001108 -0.000032311 8 1 -0.000002311 -0.000024750 0.000040882 9 6 -0.000006475 -0.000386380 -0.000006206 10 1 -0.000020129 0.000072330 -0.000040762 11 6 0.000024105 0.000021560 0.000035144 12 1 0.000010434 0.000030624 -0.000016111 13 1 -0.000024451 -0.000028609 -0.000016246 14 1 -0.000018564 -0.000000019 0.000035828 15 6 0.000059417 0.000150280 -0.000017944 16 1 0.000020930 -0.000018024 0.000004188 17 1 -0.000019986 0.000011263 -0.000010842 18 1 -0.000011118 -0.000030483 0.000040538 19 8 -0.000393859 0.000591500 -0.000022998 20 8 0.000305133 -0.000051179 -0.000110477 21 8 -0.000148295 0.000240408 -0.000008679 22 1 0.000095753 -0.000029635 0.000000040 ------------------------------------------------------------------- Cartesian Forces: Max 0.000762310 RMS 0.000154648 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000559866 RMS 0.000076833 Search for a local minimum. Step number 9 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 DE= -2.17D-06 DEPred=-2.22D-06 R= 9.76D-01 TightC=F SS= 1.41D+00 RLast= 5.50D-02 DXNew= 4.7140D-01 1.6494D-01 Trust test= 9.76D-01 RLast= 5.50D-02 DXMaxT set to 2.80D-01 ITU= 1 1 1 1 1 -1 1 1 0 Eigenvalues --- 0.00034 0.00374 0.00394 0.00422 0.00505 Eigenvalues --- 0.00646 0.00906 0.03573 0.04089 0.04601 Eigenvalues --- 0.04742 0.05089 0.05570 0.05613 0.05616 Eigenvalues --- 0.05748 0.05762 0.05768 0.07008 0.07578 Eigenvalues --- 0.08116 0.09127 0.12544 0.15896 0.15966 Eigenvalues --- 0.16000 0.16000 0.16001 0.16005 0.16024 Eigenvalues --- 0.16046 0.16149 0.16549 0.16667 0.17891 Eigenvalues --- 0.19532 0.20292 0.25386 0.26522 0.28182 Eigenvalues --- 0.29667 0.29791 0.30341 0.33610 0.33858 Eigenvalues --- 0.33972 0.34088 0.34122 0.34163 0.34203 Eigenvalues --- 0.34217 0.34267 0.34332 0.34516 0.35128 Eigenvalues --- 0.36234 0.36919 0.42186 0.52707 0.61092 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-1.08378111D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.13100 0.06935 -0.22238 -0.20868 0.23071 Iteration 1 RMS(Cart)= 0.00609465 RMS(Int)= 0.00001485 Iteration 2 RMS(Cart)= 0.00001858 RMS(Int)= 0.00000017 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05585 -0.00005 -0.00013 -0.00003 -0.00016 2.05569 R2 2.05680 -0.00003 -0.00012 -0.00002 -0.00014 2.05666 R3 2.05914 -0.00001 -0.00013 0.00009 -0.00004 2.05910 R4 2.87174 -0.00013 -0.00003 -0.00049 -0.00051 2.87123 R5 2.89088 -0.00014 -0.00001 -0.00033 -0.00034 2.89054 R6 2.87107 -0.00010 0.00003 -0.00050 -0.00046 2.87061 R7 2.79995 0.00056 -0.00004 0.00184 0.00180 2.80176 R8 2.06385 0.00000 -0.00011 0.00014 0.00002 2.06387 R9 2.06549 -0.00004 -0.00009 -0.00004 -0.00013 2.06536 R10 2.89247 -0.00011 -0.00021 -0.00044 -0.00064 2.89182 R11 2.07301 -0.00004 -0.00007 -0.00010 -0.00017 2.07283 R12 2.86689 -0.00002 0.00004 -0.00022 -0.00018 2.86671 R13 2.67554 0.00020 0.00000 0.00056 0.00056 2.67610 R14 2.06003 -0.00003 -0.00013 0.00002 -0.00010 2.05993 R15 2.05735 -0.00004 -0.00010 -0.00002 -0.00013 2.05722 R16 2.06145 -0.00004 -0.00011 -0.00003 -0.00014 2.06131 R17 2.05626 -0.00002 -0.00010 0.00000 -0.00010 2.05616 R18 2.05906 -0.00001 -0.00012 0.00006 -0.00006 2.05900 R19 2.05891 -0.00005 -0.00012 -0.00004 -0.00016 2.05875 R20 2.45364 -0.00032 -0.00036 0.00009 -0.00027 2.45337 R21 1.81256 -0.00010 -0.00022 0.00000 -0.00021 1.81234 A1 1.89286 0.00000 -0.00008 0.00013 0.00004 1.89290 A2 1.89675 -0.00002 -0.00001 -0.00008 -0.00009 1.89666 A3 1.92299 0.00003 0.00014 0.00010 0.00024 1.92323 A4 1.89391 -0.00001 -0.00007 -0.00013 -0.00020 1.89371 A5 1.94788 0.00000 0.00006 -0.00002 0.00003 1.94791 A6 1.90853 0.00000 -0.00004 0.00000 -0.00004 1.90849 A7 1.98362 -0.00007 0.00005 0.00025 0.00031 1.98393 A8 1.94854 0.00004 0.00016 0.00032 0.00049 1.94903 A9 1.88698 0.00005 0.00010 -0.00006 0.00004 1.88702 A10 1.93341 0.00006 -0.00002 0.00016 0.00014 1.93356 A11 1.81935 -0.00003 -0.00025 -0.00034 -0.00059 1.81876 A12 1.88420 -0.00005 -0.00007 -0.00044 -0.00051 1.88369 A13 1.85201 0.00006 0.00003 0.00030 0.00033 1.85234 A14 1.90224 0.00003 -0.00013 -0.00030 -0.00044 1.90180 A15 2.05755 -0.00014 0.00028 -0.00027 0.00002 2.05757 A16 1.86592 -0.00003 -0.00011 -0.00010 -0.00021 1.86571 A17 1.89517 0.00003 -0.00028 -0.00007 -0.00035 1.89482 A18 1.88253 0.00005 0.00017 0.00044 0.00061 1.88314 A19 1.90851 0.00000 -0.00019 -0.00001 -0.00020 1.90831 A20 1.93340 0.00005 0.00010 0.00021 0.00031 1.93371 A21 1.96029 -0.00004 0.00021 -0.00001 0.00020 1.96049 A22 1.88771 0.00000 -0.00007 0.00019 0.00012 1.88783 A23 1.91166 -0.00003 -0.00025 -0.00030 -0.00055 1.91111 A24 1.86050 0.00002 0.00020 -0.00008 0.00011 1.86061 A25 1.93525 0.00002 0.00008 0.00003 0.00011 1.93536 A26 1.91733 0.00001 0.00008 -0.00010 -0.00003 1.91730 A27 1.92504 -0.00002 -0.00006 -0.00005 -0.00011 1.92493 A28 1.89661 -0.00001 -0.00008 0.00002 -0.00006 1.89655 A29 1.89960 0.00000 0.00000 0.00004 0.00003 1.89964 A30 1.88913 0.00001 -0.00002 0.00007 0.00005 1.88918 A31 1.92801 -0.00001 -0.00002 -0.00025 -0.00027 1.92774 A32 1.90953 0.00002 0.00000 0.00012 0.00012 1.90965 A33 1.93335 0.00002 0.00017 0.00004 0.00021 1.93356 A34 1.89564 -0.00002 -0.00010 -0.00007 -0.00017 1.89546 A35 1.90227 0.00000 -0.00001 0.00013 0.00012 1.90239 A36 1.89432 -0.00002 -0.00004 0.00003 0.00000 1.89432 A37 1.98482 0.00015 0.00028 0.00005 0.00033 1.98515 A38 1.90247 0.00002 0.00062 -0.00020 0.00042 1.90289 D1 -3.12415 -0.00003 0.00201 0.00061 0.00262 -3.12152 D2 -0.92176 0.00003 0.00216 0.00131 0.00347 -0.91829 D3 1.14832 0.00002 0.00223 0.00092 0.00315 1.15148 D4 1.05509 -0.00006 0.00198 0.00040 0.00238 1.05747 D5 -3.02572 0.00001 0.00213 0.00110 0.00323 -3.02249 D6 -0.95563 -0.00001 0.00220 0.00071 0.00291 -0.95272 D7 -1.04052 -0.00004 0.00206 0.00057 0.00263 -1.03789 D8 1.16186 0.00002 0.00221 0.00127 0.00348 1.16534 D9 -3.05124 0.00001 0.00228 0.00089 0.00316 -3.04807 D10 1.10862 0.00002 0.00473 0.00297 0.00769 1.11631 D11 3.11240 0.00003 0.00456 0.00286 0.00741 3.11982 D12 -1.01867 0.00002 0.00489 0.00299 0.00788 -1.01080 D13 -1.10172 -0.00003 0.00448 0.00219 0.00667 -1.09505 D14 0.90206 -0.00002 0.00431 0.00208 0.00639 0.90845 D15 3.05417 -0.00003 0.00464 0.00221 0.00686 3.06102 D16 -3.12421 0.00002 0.00472 0.00281 0.00753 -3.11669 D17 -1.12043 0.00003 0.00454 0.00270 0.00725 -1.11318 D18 1.03168 0.00002 0.00487 0.00284 0.00771 1.03939 D19 0.99605 0.00001 0.00105 0.00131 0.00236 0.99841 D20 -1.08991 0.00002 0.00119 0.00147 0.00266 -1.08725 D21 3.10563 0.00002 0.00113 0.00133 0.00246 3.10809 D22 -3.05751 0.00000 0.00123 0.00204 0.00326 -3.05424 D23 1.13971 0.00002 0.00137 0.00220 0.00357 1.14328 D24 -0.94793 0.00001 0.00131 0.00206 0.00337 -0.94456 D25 -1.07569 -0.00004 0.00088 0.00147 0.00235 -1.07334 D26 3.12153 -0.00002 0.00102 0.00163 0.00265 3.12418 D27 1.03389 -0.00003 0.00096 0.00149 0.00245 1.03634 D28 -1.03349 -0.00006 0.00013 -0.00082 -0.00070 -1.03419 D29 3.13376 0.00002 0.00015 -0.00091 -0.00076 3.13300 D30 1.07711 -0.00001 0.00034 -0.00072 -0.00039 1.07672 D31 0.82854 -0.00002 0.00216 0.00165 0.00381 0.83235 D32 2.90741 0.00001 0.00201 0.00201 0.00402 2.91143 D33 -1.29749 0.00005 0.00247 0.00204 0.00451 -1.29298 D34 -1.27653 -0.00003 0.00215 0.00149 0.00364 -1.27289 D35 0.80234 0.00000 0.00200 0.00185 0.00385 0.80619 D36 2.88063 0.00004 0.00246 0.00188 0.00434 2.88497 D37 2.99054 -0.00003 0.00233 0.00141 0.00375 2.99428 D38 -1.21378 0.00000 0.00219 0.00177 0.00396 -1.20983 D39 0.86451 0.00003 0.00264 0.00181 0.00445 0.86896 D40 -1.10885 -0.00001 0.00005 0.00015 0.00021 -1.10865 D41 3.07764 -0.00001 0.00005 0.00018 0.00023 3.07787 D42 0.99665 -0.00001 0.00006 0.00019 0.00025 0.99690 D43 0.98251 0.00002 -0.00016 0.00038 0.00022 0.98273 D44 -1.11418 0.00001 -0.00016 0.00041 0.00025 -1.11394 D45 3.08801 0.00001 -0.00015 0.00042 0.00026 3.08828 D46 3.03681 0.00000 -0.00039 0.00009 -0.00030 3.03650 D47 0.94011 -0.00001 -0.00039 0.00011 -0.00028 0.93984 D48 -1.14088 0.00000 -0.00038 0.00012 -0.00026 -1.14114 D49 0.83823 -0.00003 -0.00331 -0.00378 -0.00708 0.83115 D50 -1.28600 0.00002 -0.00304 -0.00354 -0.00658 -1.29258 D51 2.95876 0.00002 -0.00293 -0.00357 -0.00650 2.95226 Item Value Threshold Converged? Maximum Force 0.000560 0.000450 NO RMS Force 0.000077 0.000300 YES Maximum Displacement 0.024278 0.001800 NO RMS Displacement 0.006094 0.001200 NO Predicted change in Energy=-1.215474D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.206791 -0.581234 1.640683 2 6 0 -1.158267 -0.760885 1.413327 3 1 0 -0.551818 -0.147550 2.077041 4 1 0 -0.933434 -1.808889 1.609353 5 6 0 -0.877685 -0.450509 -0.047316 6 6 0 0.573003 -0.703350 -0.461175 7 1 0 0.738963 -1.776579 -0.345284 8 1 0 0.683363 -0.477877 -1.524899 9 6 0 1.673706 0.044281 0.294652 10 1 0 1.496368 -0.042005 1.373674 11 6 0 3.035578 -0.550590 -0.009850 12 1 0 3.096678 -1.581068 0.340333 13 1 0 3.812005 0.031612 0.483436 14 1 0 3.225035 -0.531707 -1.083904 15 6 0 -1.836928 -1.181988 -0.970537 16 1 0 -2.866674 -0.928792 -0.726781 17 1 0 -1.705717 -2.257014 -0.851046 18 1 0 -1.644881 -0.923190 -2.011225 19 8 0 -1.066508 1.005474 -0.253806 20 8 0 -2.260401 1.424188 0.037384 21 8 0 1.739894 1.412225 -0.065588 22 1 0 0.855631 1.783133 -0.048742 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.087826 0.000000 3 H 1.765623 1.088337 0.000000 4 H 1.769055 1.089627 1.767600 0.000000 5 C 2.152429 1.519387 2.170453 2.143095 0.000000 6 C 3.487115 2.552326 2.831374 2.789025 1.529609 7 H 3.748383 2.779177 3.191788 2.572656 2.112060 8 H 4.287725 3.479205 3.822141 3.769504 2.149622 9 C 4.154675 3.149572 2.857738 3.458303 2.621328 10 H 3.751726 2.750537 2.168163 3.013530 2.796823 11 C 5.496146 4.433734 4.169768 4.467459 3.914722 12 H 5.551339 4.464144 4.287500 4.231326 4.150180 13 H 6.159602 5.118237 4.649153 5.212899 4.744189 14 H 6.077052 5.049953 4.940017 5.116414 4.232425 15 C 2.704842 2.514103 3.465443 2.804486 1.519060 16 H 2.482162 2.743521 3.718913 3.157453 2.155575 17 H 3.044343 2.768661 3.788801 2.617403 2.143613 18 H 3.710675 3.462758 4.302362 3.794629 2.160777 19 O 2.721576 2.430592 2.650890 3.377826 1.482626 20 O 2.568105 2.807573 3.090278 3.832064 2.331001 21 O 4.739363 3.912664 3.503669 4.508623 3.212761 22 H 4.221708 3.558856 3.198031 4.341964 2.827285 6 7 8 9 10 6 C 0.000000 7 H 1.092152 0.000000 8 H 1.092944 1.755338 0.000000 9 C 1.530286 2.144480 2.136398 0.000000 10 H 2.157928 2.556800 3.041824 1.096897 0.000000 11 C 2.508247 2.624882 2.798853 1.516999 2.131188 12 H 2.789577 2.463152 3.243487 2.160716 2.448980 13 H 3.453055 3.660590 3.752517 2.146653 2.481958 14 H 2.729565 2.876773 2.580208 2.153788 3.044304 15 C 2.509245 2.716559 2.674875 3.927975 4.231518 16 H 3.457275 3.723560 3.666481 4.754498 4.922849 17 H 2.785397 2.542257 3.054032 4.246067 4.484305 18 H 2.714774 3.030899 2.419822 4.155249 4.701221 19 O 2.377199 3.317817 2.622605 2.955245 3.211579 20 O 3.578150 4.403127 3.837229 4.177024 4.248377 21 O 2.448220 3.353888 2.611194 1.416130 2.060477 22 H 2.536252 3.573947 2.705713 1.952120 2.401029 11 12 13 14 15 11 C 0.000000 12 H 1.090067 0.000000 13 H 1.088636 1.770002 0.000000 14 H 1.090800 1.773720 1.765904 0.000000 15 C 5.006285 5.120362 5.957961 5.104820 0.000000 16 H 5.957651 6.093092 6.855053 6.115075 1.088073 17 H 5.108754 4.993925 6.120776 5.229075 1.089576 18 H 5.104021 5.333387 6.075573 4.972853 1.089445 19 O 4.394082 4.937137 5.029097 4.633501 2.427393 20 O 5.652377 6.149930 6.245986 5.930668 2.826196 21 O 2.352562 3.311411 2.549738 2.649809 4.510269 22 H 3.193735 4.060975 3.477238 3.470464 4.109929 16 17 18 19 20 16 H 0.000000 17 H 1.768455 0.000000 18 H 1.772740 1.768843 0.000000 19 O 2.684342 3.377737 2.672598 0.000000 20 O 2.547162 3.827300 3.175822 1.298266 0.000000 21 O 5.209415 5.094359 4.549326 2.841964 4.001637 22 H 4.655086 4.850461 4.174695 2.083608 3.137820 21 22 21 O 0.000000 22 H 0.959050 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 1 0 -2.168070 -0.517677 1.707322 2 6 0 -1.122131 -0.699155 1.469744 3 1 0 -0.509742 -0.048899 2.091534 4 1 0 -0.883839 -1.734345 1.712412 5 6 0 -0.870774 -0.458117 -0.009194 6 6 0 0.574598 -0.718333 -0.436853 7 1 0 0.752830 -1.783142 -0.271900 8 1 0 0.663699 -0.544168 -1.512145 9 6 0 1.681512 0.074826 0.261298 10 1 0 1.524395 0.039844 1.346320 11 6 0 3.043307 -0.522422 -0.038861 12 1 0 3.120499 -1.533990 0.359911 13 1 0 3.822877 0.089879 0.411124 14 1 0 3.213272 -0.554414 -1.115862 15 6 0 -1.839414 -1.242101 -0.877899 16 1 0 -2.866987 -0.986205 -0.627871 17 1 0 -1.695842 -2.308829 -0.708625 18 1 0 -1.668548 -1.032819 -1.933312 19 8 0 -1.077138 0.984350 -0.282844 20 8 0 -2.269549 1.406460 0.009511 21 8 0 1.728186 1.424052 -0.166295 22 1 0 0.840873 1.787683 -0.151277 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5753556 1.0484280 0.9076643 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 508.3550404656 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 = 508.3402578230 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.81D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "c5t-oh-avtz-r13.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001618 -0.000287 -0.000392 Ang= 0.19 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 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) = -462.051266697 A.U. after 14 cycles NFock= 14 Conv=0.32D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, 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 1 -0.000008285 -0.000006226 0.000011977 2 6 -0.000000671 0.000094090 -0.000059014 3 1 0.000015843 -0.000006480 0.000013863 4 1 -0.000006837 -0.000014301 0.000003561 5 6 0.000062298 -0.000417623 0.000081075 6 6 -0.000030165 0.000090764 0.000022714 7 1 -0.000007680 -0.000005959 -0.000014582 8 1 0.000011575 -0.000010414 -0.000012951 9 6 0.000007596 -0.000114926 -0.000000503 10 1 -0.000003216 0.000025439 0.000008707 11 6 0.000005353 0.000023289 0.000022199 12 1 0.000004579 -0.000008039 -0.000000359 13 1 0.000006724 -0.000003625 0.000000951 14 1 0.000003001 -0.000002057 -0.000007058 15 6 0.000010181 0.000087786 0.000000452 16 1 -0.000017656 -0.000008182 -0.000002724 17 1 -0.000008038 -0.000014017 -0.000006216 18 1 -0.000005516 -0.000009168 -0.000007928 19 8 -0.000257308 0.000331049 0.000009247 20 8 0.000234188 -0.000097527 -0.000059019 21 8 -0.000001994 0.000059703 -0.000010350 22 1 -0.000013972 0.000006424 0.000005958 ------------------------------------------------------------------- Cartesian Forces: Max 0.000417623 RMS 0.000085298 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000259768 RMS 0.000036786 Search for a local minimum. Step number 10 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 DE= -1.47D-06 DEPred=-1.22D-06 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 3.04D-02 DXNew= 4.7140D-01 9.1214D-02 Trust test= 1.21D+00 RLast= 3.04D-02 DXMaxT set to 2.80D-01 ITU= 1 1 1 1 1 1 -1 1 1 0 Eigenvalues --- 0.00038 0.00374 0.00389 0.00422 0.00502 Eigenvalues --- 0.00674 0.00909 0.03424 0.03839 0.04520 Eigenvalues --- 0.04741 0.05029 0.05546 0.05607 0.05614 Eigenvalues --- 0.05749 0.05759 0.05771 0.07016 0.07620 Eigenvalues --- 0.08184 0.09130 0.12609 0.15840 0.15954 Eigenvalues --- 0.15993 0.16000 0.16001 0.16004 0.16031 Eigenvalues --- 0.16055 0.16193 0.16543 0.16622 0.17848 Eigenvalues --- 0.19384 0.20329 0.22453 0.25978 0.28426 Eigenvalues --- 0.29578 0.29772 0.30247 0.33095 0.33839 Eigenvalues --- 0.33882 0.33977 0.34101 0.34129 0.34173 Eigenvalues --- 0.34208 0.34267 0.34314 0.34523 0.34679 Eigenvalues --- 0.36405 0.37104 0.41888 0.51630 0.61631 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-3.07649018D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.49497 -0.40910 -0.15281 -0.05523 0.12218 Iteration 1 RMS(Cart)= 0.00219549 RMS(Int)= 0.00000193 Iteration 2 RMS(Cart)= 0.00000241 RMS(Int)= 0.00000018 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05569 0.00001 -0.00010 0.00009 -0.00001 2.05568 R2 2.05666 0.00001 -0.00012 0.00011 -0.00001 2.05665 R3 2.05910 0.00001 -0.00005 0.00009 0.00004 2.05914 R4 2.87123 -0.00004 -0.00034 -0.00004 -0.00038 2.87084 R5 2.89054 -0.00003 -0.00019 0.00004 -0.00016 2.89039 R6 2.87061 -0.00001 -0.00031 0.00005 -0.00026 2.87034 R7 2.80176 0.00024 0.00122 0.00038 0.00160 2.80335 R8 2.06387 0.00000 -0.00001 0.00003 0.00003 2.06389 R9 2.06536 0.00001 -0.00011 0.00010 -0.00001 2.06536 R10 2.89182 0.00000 -0.00030 0.00017 -0.00013 2.89169 R11 2.07283 0.00001 -0.00014 0.00007 -0.00007 2.07276 R12 2.86671 0.00001 -0.00014 0.00007 -0.00006 2.86665 R13 2.67610 0.00006 0.00036 0.00004 0.00040 2.67650 R14 2.05993 0.00001 -0.00010 0.00010 0.00000 2.05993 R15 2.05722 0.00000 -0.00011 0.00008 -0.00003 2.05719 R16 2.06131 0.00001 -0.00009 0.00007 -0.00002 2.06129 R17 2.05616 0.00001 -0.00008 0.00009 0.00001 2.05617 R18 2.05900 0.00001 -0.00005 0.00008 0.00003 2.05903 R19 2.05875 0.00000 -0.00013 0.00009 -0.00004 2.05872 R20 2.45337 -0.00026 -0.00040 -0.00013 -0.00052 2.45284 R21 1.81234 0.00002 -0.00018 0.00016 -0.00002 1.81232 A1 1.89290 -0.00001 0.00007 0.00000 0.00007 1.89297 A2 1.89666 -0.00001 -0.00014 -0.00003 -0.00017 1.89648 A3 1.92323 0.00002 0.00011 0.00006 0.00017 1.92340 A4 1.89371 -0.00001 -0.00014 0.00000 -0.00014 1.89357 A5 1.94791 0.00001 0.00017 -0.00002 0.00015 1.94806 A6 1.90849 0.00000 -0.00007 -0.00001 -0.00008 1.90841 A7 1.98393 -0.00001 0.00014 0.00034 0.00048 1.98441 A8 1.94903 0.00001 0.00030 0.00014 0.00044 1.94947 A9 1.88702 0.00000 -0.00010 -0.00037 -0.00047 1.88655 A10 1.93356 0.00003 0.00020 0.00031 0.00051 1.93406 A11 1.81876 -0.00001 -0.00031 -0.00013 -0.00044 1.81832 A12 1.88369 -0.00002 -0.00032 -0.00037 -0.00069 1.88300 A13 1.85234 0.00000 0.00017 -0.00016 0.00001 1.85235 A14 1.90180 0.00001 -0.00010 0.00005 -0.00005 1.90175 A15 2.05757 -0.00003 0.00001 0.00010 0.00010 2.05767 A16 1.86571 -0.00001 -0.00017 -0.00009 -0.00025 1.86546 A17 1.89482 0.00002 -0.00002 -0.00001 -0.00004 1.89478 A18 1.88314 0.00001 0.00009 0.00010 0.00019 1.88333 A19 1.90831 0.00000 0.00003 0.00005 0.00008 1.90839 A20 1.93371 0.00003 0.00026 0.00006 0.00032 1.93404 A21 1.96049 -0.00002 -0.00009 0.00008 -0.00001 1.96048 A22 1.88783 -0.00001 0.00017 -0.00012 0.00006 1.88788 A23 1.91111 -0.00001 -0.00036 -0.00008 -0.00043 1.91067 A24 1.86061 0.00000 -0.00001 -0.00001 -0.00001 1.86060 A25 1.93536 0.00001 0.00005 0.00002 0.00007 1.93543 A26 1.91730 0.00001 0.00004 0.00002 0.00006 1.91736 A27 1.92493 0.00000 -0.00009 0.00002 -0.00007 1.92487 A28 1.89655 -0.00001 -0.00001 -0.00002 -0.00003 1.89652 A29 1.89964 0.00000 -0.00003 -0.00001 -0.00004 1.89960 A30 1.88918 0.00000 0.00003 -0.00003 0.00001 1.88919 A31 1.92774 0.00001 -0.00003 0.00003 0.00000 1.92775 A32 1.90965 0.00001 0.00006 0.00002 0.00007 1.90973 A33 1.93356 0.00001 0.00008 0.00007 0.00015 1.93371 A34 1.89546 -0.00001 -0.00012 -0.00005 -0.00017 1.89529 A35 1.90239 -0.00001 0.00006 -0.00004 0.00002 1.90241 A36 1.89432 -0.00001 -0.00006 -0.00003 -0.00008 1.89424 A37 1.98515 -0.00003 0.00023 -0.00037 -0.00015 1.98501 A38 1.90289 0.00000 0.00016 -0.00012 0.00004 1.90293 D1 -3.12152 -0.00002 -0.00041 -0.00056 -0.00096 -3.12249 D2 -0.91829 0.00002 0.00023 0.00025 0.00048 -0.91781 D3 1.15148 0.00000 -0.00004 -0.00035 -0.00040 1.15108 D4 1.05747 -0.00003 -0.00068 -0.00059 -0.00126 1.05620 D5 -3.02249 0.00001 -0.00004 0.00022 0.00019 -3.02230 D6 -0.95272 -0.00001 -0.00031 -0.00038 -0.00069 -0.95341 D7 -1.03789 -0.00003 -0.00056 -0.00057 -0.00112 -1.03901 D8 1.16534 0.00002 0.00008 0.00024 0.00033 1.16567 D9 -3.04807 0.00000 -0.00019 -0.00036 -0.00055 -3.04863 D10 1.11631 0.00002 0.00158 0.00176 0.00334 1.11966 D11 3.11982 0.00002 0.00143 0.00160 0.00303 3.12285 D12 -1.01080 0.00002 0.00147 0.00185 0.00332 -1.00748 D13 -1.09505 -0.00001 0.00089 0.00105 0.00194 -1.09311 D14 0.90845 -0.00002 0.00074 0.00089 0.00163 0.91008 D15 3.06102 -0.00002 0.00078 0.00113 0.00192 3.06294 D16 -3.11669 0.00001 0.00134 0.00141 0.00275 -3.11394 D17 -1.11318 0.00000 0.00119 0.00125 0.00244 -1.11075 D18 1.03939 0.00000 0.00123 0.00149 0.00272 1.04211 D19 0.99841 -0.00001 0.00002 -0.00003 -0.00001 0.99840 D20 -1.08725 -0.00001 0.00014 0.00001 0.00015 -1.08710 D21 3.10809 -0.00001 0.00013 -0.00001 0.00011 3.10821 D22 -3.05424 0.00001 0.00060 0.00078 0.00138 -3.05286 D23 1.14328 0.00001 0.00073 0.00081 0.00155 1.14483 D24 -0.94456 0.00001 0.00071 0.00079 0.00151 -0.94305 D25 -1.07334 0.00000 0.00016 0.00058 0.00074 -1.07260 D26 3.12418 0.00000 0.00029 0.00061 0.00090 3.12509 D27 1.03634 0.00000 0.00027 0.00059 0.00086 1.03720 D28 -1.03419 -0.00001 0.00000 0.00028 0.00028 -1.03391 D29 3.13300 0.00001 0.00005 0.00014 0.00019 3.13319 D30 1.07672 -0.00001 0.00012 0.00002 0.00014 1.07686 D31 0.83235 -0.00001 0.00002 0.00116 0.00118 0.83353 D32 2.91143 0.00000 0.00041 0.00109 0.00149 2.91292 D33 -1.29298 0.00001 0.00051 0.00118 0.00169 -1.29129 D34 -1.27289 -0.00001 -0.00019 0.00132 0.00113 -1.27176 D35 0.80619 0.00000 0.00019 0.00125 0.00144 0.80763 D36 2.88497 0.00001 0.00030 0.00134 0.00164 2.88661 D37 2.99428 -0.00001 -0.00003 0.00138 0.00135 2.99563 D38 -1.20983 0.00001 0.00036 0.00130 0.00166 -1.20817 D39 0.86896 0.00001 0.00046 0.00139 0.00185 0.87081 D40 -1.10865 -0.00001 0.00011 0.00007 0.00018 -1.10847 D41 3.07787 -0.00001 0.00006 0.00008 0.00013 3.07800 D42 0.99690 -0.00001 0.00004 0.00008 0.00013 0.99702 D43 0.98273 0.00001 0.00040 0.00009 0.00050 0.98323 D44 -1.11394 0.00001 0.00035 0.00010 0.00045 -1.11349 D45 3.08828 0.00001 0.00034 0.00011 0.00045 3.08872 D46 3.03650 0.00000 0.00007 -0.00006 0.00001 3.03652 D47 0.93984 0.00000 0.00002 -0.00005 -0.00003 0.93980 D48 -1.14114 0.00000 0.00001 -0.00004 -0.00004 -1.14117 D49 0.83115 -0.00001 -0.00094 -0.00105 -0.00200 0.82915 D50 -1.29258 0.00001 -0.00067 -0.00111 -0.00178 -1.29436 D51 2.95226 0.00001 -0.00068 -0.00093 -0.00162 2.95064 Item Value Threshold Converged? Maximum Force 0.000260 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.008450 0.001800 NO RMS Displacement 0.002196 0.001200 NO Predicted change in Energy=-4.496531D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.206621 -0.578691 1.640461 2 6 0 -1.158181 -0.758955 1.413232 3 1 0 -0.551419 -0.144985 2.076061 4 1 0 -0.933766 -1.806770 1.610863 5 6 0 -0.877543 -0.451098 -0.047722 6 6 0 0.573157 -0.703520 -0.461493 7 1 0 0.738942 -1.776955 -0.347122 8 1 0 0.683737 -0.476803 -1.524925 9 6 0 1.673792 0.042776 0.295609 10 1 0 1.496949 -0.045991 1.374473 11 6 0 3.036006 -0.550254 -0.010776 12 1 0 3.098038 -1.581609 0.336651 13 1 0 3.812152 0.031210 0.483786 14 1 0 3.225103 -0.528416 -1.084827 15 6 0 -1.837029 -1.182956 -0.970160 16 1 0 -2.866650 -0.928672 -0.726976 17 1 0 -1.706832 -2.257956 -0.849203 18 1 0 -1.644580 -0.925826 -2.011167 19 8 0 -1.066767 1.005413 -0.256178 20 8 0 -2.260448 1.424044 0.034764 21 8 0 1.738885 1.411913 -0.061116 22 1 0 0.854197 1.781787 -0.044506 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.087821 0.000000 3 H 1.765657 1.088330 0.000000 4 H 1.768958 1.089649 1.767520 0.000000 5 C 2.152368 1.519184 2.170373 2.142874 0.000000 6 C 3.487257 2.552488 2.831222 2.789737 1.529527 7 H 3.750022 2.781051 3.193772 2.575373 2.112004 8 H 4.287682 3.479229 3.821363 3.770715 2.149508 9 C 4.153608 3.148321 2.856017 3.456887 2.621278 10 H 3.751126 2.749461 2.167450 3.010747 2.797313 11 C 5.496593 4.434249 4.169983 4.468516 3.914980 12 H 5.553844 4.466675 4.290452 4.234355 4.151030 13 H 6.159180 5.117855 4.648348 5.212696 4.744297 14 H 6.077282 5.050408 4.939672 5.118313 4.232407 15 C 2.705009 2.514193 3.465492 2.804765 1.518920 16 H 2.482515 2.743749 3.719070 3.157940 2.155461 17 H 3.044362 2.768868 3.789036 2.617847 2.143555 18 H 3.710899 3.462793 4.302342 3.794788 2.160747 19 O 2.721377 2.430696 2.651102 3.378151 1.483471 20 O 2.567510 2.807250 3.090231 3.831753 2.331392 21 O 4.735493 3.908883 3.498136 4.505385 3.211960 22 H 4.216584 3.553876 3.191397 4.337602 2.825723 6 7 8 9 10 6 C 0.000000 7 H 1.092166 0.000000 8 H 1.092939 1.755182 0.000000 9 C 1.530216 2.144404 2.136473 0.000000 10 H 2.157894 2.556306 3.041943 1.096859 0.000000 11 C 2.508439 2.625724 2.798430 1.516965 2.131172 12 H 2.789821 2.463948 3.242671 2.160738 2.449222 13 H 3.453183 3.661213 3.752329 2.146654 2.481823 14 H 2.729840 2.878203 2.579708 2.153701 3.044242 15 C 2.509500 2.715996 2.675944 3.928161 4.231477 16 H 3.457376 3.723462 3.666901 4.754473 4.923028 17 H 2.786563 2.542687 3.056784 4.246479 4.483495 18 H 2.714638 3.028967 2.420560 4.155839 4.701687 19 O 2.377385 3.318197 2.621249 2.956654 3.215138 20 O 3.578005 4.403246 3.835893 4.177821 4.251335 21 O 2.448323 3.354186 2.612149 1.416343 2.060324 22 H 2.535669 3.573444 2.705906 1.952325 2.401541 11 12 13 14 15 11 C 0.000000 12 H 1.090068 0.000000 13 H 1.088620 1.769969 0.000000 14 H 1.090789 1.773686 1.765886 0.000000 15 C 5.006715 5.120700 5.958305 5.105561 0.000000 16 H 5.957978 6.093861 6.855196 6.115368 1.088081 17 H 5.110158 4.995045 6.121790 5.231712 1.089590 18 H 5.103969 5.332422 6.075905 4.972912 1.089426 19 O 4.394664 4.938597 5.029957 4.632434 2.427351 20 O 5.652642 6.151298 6.246445 5.929322 2.825881 21 O 2.352692 3.311600 2.549842 2.649850 4.510750 22 H 3.193719 4.061101 3.477515 3.469942 4.109651 16 17 18 19 20 16 H 0.000000 17 H 1.768365 0.000000 18 H 1.772741 1.768787 0.000000 19 O 2.683639 3.378008 2.672740 0.000000 20 O 2.546174 3.826880 3.176006 1.297988 0.000000 21 O 5.208903 5.095291 4.551434 2.841650 4.000501 22 H 4.653715 4.850353 4.176459 2.082706 3.136125 21 22 21 O 0.000000 22 H 0.959039 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 1 0 -2.166818 -0.513239 1.708900 2 6 0 -1.121059 -0.695458 1.471119 3 1 0 -0.508131 -0.043743 2.090837 4 1 0 -0.882862 -1.730043 1.716540 5 6 0 -0.870496 -0.458749 -0.008444 6 6 0 0.574684 -0.718852 -0.436525 7 1 0 0.752973 -1.783710 -0.271854 8 1 0 0.663368 -0.544748 -1.511857 9 6 0 1.681837 0.074074 0.261359 10 1 0 1.525851 0.037935 1.346468 11 6 0 3.043845 -0.521590 -0.040802 12 1 0 3.122306 -1.533655 0.356458 13 1 0 3.823323 0.090714 0.409301 14 1 0 3.212821 -0.551944 -1.117995 15 6 0 -1.839728 -1.244302 -0.874824 16 1 0 -2.867096 -0.987194 -0.625164 17 1 0 -1.696883 -2.310706 -0.702824 18 1 0 -1.669075 -1.037983 -1.930835 19 8 0 -1.077679 0.983771 -0.285751 20 8 0 -2.269783 1.405966 0.006503 21 8 0 1.727022 1.424134 -0.164464 22 1 0 0.839242 1.786599 -0.149574 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5758582 1.0484121 0.9076916 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 508.3589402032 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 = 508.3441571815 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.81D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "c5t-oh-avtz-r13.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000669 -0.000096 -0.000094 Ang= 0.08 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 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) = -462.051267130 A.U. after 13 cycles NFock= 13 Conv=0.34D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, 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 1 -0.000010006 0.000003959 -0.000003125 2 6 0.000004115 -0.000001602 -0.000003049 3 1 0.000004990 0.000005552 0.000007238 4 1 -0.000001031 -0.000014041 0.000006053 5 6 0.000034199 -0.000023588 0.000004332 6 6 -0.000018950 0.000002256 0.000005778 7 1 0.000001950 -0.000009840 0.000002408 8 1 0.000000898 0.000004126 -0.000016466 9 6 -0.000001918 0.000064952 0.000011703 10 1 -0.000003496 -0.000015989 0.000020805 11 6 -0.000010880 -0.000002126 -0.000006134 12 1 -0.000001951 -0.000009763 0.000003633 13 1 0.000005148 0.000006506 0.000006725 14 1 0.000010618 -0.000002067 -0.000013603 15 6 0.000004247 -0.000009077 0.000002115 16 1 -0.000006869 0.000002839 0.000000151 17 1 -0.000001322 -0.000014566 -0.000005216 18 1 0.000002633 0.000003272 -0.000013612 19 8 -0.000062061 0.000059750 0.000013399 20 8 0.000049818 -0.000012045 -0.000017172 21 8 0.000026952 -0.000050697 -0.000003847 22 1 -0.000027086 0.000012192 -0.000002118 ------------------------------------------------------------------- Cartesian Forces: Max 0.000064952 RMS 0.000019113 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000053279 RMS 0.000010443 Search for a local minimum. Step number 11 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 DE= -4.32D-07 DEPred=-4.50D-07 R= 9.61D-01 Trust test= 9.61D-01 RLast= 1.06D-02 DXMaxT set to 2.80D-01 ITU= 0 1 1 1 1 1 1 -1 1 1 0 Eigenvalues --- 0.00036 0.00365 0.00386 0.00423 0.00499 Eigenvalues --- 0.00693 0.00900 0.03425 0.03837 0.04519 Eigenvalues --- 0.04738 0.05199 0.05552 0.05612 0.05619 Eigenvalues --- 0.05750 0.05760 0.05773 0.07058 0.07647 Eigenvalues --- 0.08242 0.09132 0.12595 0.15747 0.15943 Eigenvalues --- 0.15997 0.16000 0.16003 0.16021 0.16052 Eigenvalues --- 0.16070 0.16168 0.16562 0.16614 0.18033 Eigenvalues --- 0.19375 0.20264 0.21226 0.26092 0.28416 Eigenvalues --- 0.29520 0.29769 0.30167 0.32888 0.33789 Eigenvalues --- 0.33908 0.33984 0.34098 0.34135 0.34173 Eigenvalues --- 0.34208 0.34266 0.34343 0.34533 0.34595 Eigenvalues --- 0.36244 0.37579 0.42746 0.51775 0.60196 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-2.04467930D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.99026 0.05239 -0.07951 0.00357 0.03329 Iteration 1 RMS(Cart)= 0.00063138 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05568 0.00001 0.00000 0.00001 0.00002 2.05570 R2 2.05665 0.00001 0.00001 0.00001 0.00002 2.05667 R3 2.05914 0.00001 0.00001 0.00002 0.00003 2.05917 R4 2.87084 0.00001 -0.00002 0.00003 0.00001 2.87085 R5 2.89039 -0.00002 -0.00002 -0.00006 -0.00008 2.89031 R6 2.87034 0.00002 -0.00002 0.00006 0.00004 2.87038 R7 2.80335 0.00005 0.00010 0.00014 0.00024 2.80359 R8 2.06389 0.00001 0.00001 0.00001 0.00002 2.06392 R9 2.06536 0.00002 0.00000 0.00003 0.00003 2.06539 R10 2.89169 0.00000 0.00002 0.00000 0.00002 2.89171 R11 2.07276 0.00002 0.00000 0.00004 0.00004 2.07281 R12 2.86665 0.00001 -0.00001 0.00003 0.00002 2.86667 R13 2.67650 -0.00004 0.00002 -0.00008 -0.00006 2.67644 R14 2.05993 0.00001 0.00000 0.00001 0.00002 2.05995 R15 2.05719 0.00001 0.00000 0.00002 0.00002 2.05721 R16 2.06129 0.00002 0.00001 0.00003 0.00004 2.06133 R17 2.05617 0.00001 0.00000 0.00001 0.00001 2.05619 R18 2.05903 0.00001 0.00001 0.00002 0.00003 2.05906 R19 2.05872 0.00001 0.00000 0.00002 0.00003 2.05874 R20 2.45284 -0.00005 -0.00001 -0.00011 -0.00012 2.45273 R21 1.81232 0.00003 0.00001 0.00003 0.00004 1.81236 A1 1.89297 0.00000 0.00003 -0.00002 0.00001 1.89298 A2 1.89648 0.00000 -0.00002 -0.00001 -0.00002 1.89646 A3 1.92340 -0.00001 -0.00001 -0.00007 -0.00007 1.92332 A4 1.89357 0.00000 -0.00001 0.00001 0.00000 1.89357 A5 1.94806 0.00000 0.00001 0.00003 0.00004 1.94810 A6 1.90841 0.00001 -0.00001 0.00005 0.00005 1.90846 A7 1.98441 0.00000 -0.00005 0.00006 0.00002 1.98442 A8 1.94947 0.00000 0.00001 0.00001 0.00002 1.94949 A9 1.88655 0.00000 -0.00001 -0.00002 -0.00003 1.88652 A10 1.93406 -0.00001 0.00004 -0.00007 -0.00003 1.93403 A11 1.81832 0.00000 0.00001 -0.00001 0.00000 1.81832 A12 1.88300 0.00000 0.00000 0.00003 0.00002 1.88302 A13 1.85235 0.00000 0.00000 -0.00002 -0.00002 1.85233 A14 1.90175 0.00000 0.00005 -0.00002 0.00003 1.90178 A15 2.05767 0.00000 -0.00007 0.00007 0.00000 2.05767 A16 1.86546 0.00000 0.00000 0.00000 0.00000 1.86546 A17 1.89478 0.00000 0.00006 -0.00003 0.00003 1.89482 A18 1.88333 0.00000 -0.00005 0.00000 -0.00004 1.88328 A19 1.90839 0.00000 0.00003 0.00000 0.00004 1.90843 A20 1.93404 -0.00001 0.00002 -0.00010 -0.00008 1.93396 A21 1.96048 0.00000 -0.00006 -0.00003 -0.00009 1.96039 A22 1.88788 0.00000 0.00004 -0.00001 0.00003 1.88791 A23 1.91067 0.00001 -0.00002 0.00016 0.00014 1.91082 A24 1.86060 0.00000 -0.00002 -0.00002 -0.00003 1.86057 A25 1.93543 0.00000 0.00000 -0.00002 -0.00002 1.93541 A26 1.91736 0.00000 0.00000 -0.00002 -0.00002 1.91734 A27 1.92487 0.00001 -0.00001 0.00007 0.00006 1.92493 A28 1.89652 0.00000 0.00001 0.00000 0.00001 1.89653 A29 1.89960 0.00000 -0.00001 -0.00001 -0.00002 1.89958 A30 1.88919 0.00000 0.00000 -0.00002 -0.00001 1.88918 A31 1.92775 0.00000 0.00002 -0.00002 0.00000 1.92775 A32 1.90973 0.00001 0.00000 0.00006 0.00006 1.90979 A33 1.93371 0.00000 -0.00002 0.00000 -0.00001 1.93369 A34 1.89529 0.00000 0.00000 -0.00001 -0.00001 1.89529 A35 1.90241 0.00000 0.00000 -0.00002 -0.00002 1.90239 A36 1.89424 0.00000 -0.00001 -0.00002 -0.00003 1.89421 A37 1.98501 0.00001 0.00002 0.00005 0.00007 1.98508 A38 1.90293 0.00000 -0.00008 0.00006 -0.00001 1.90291 D1 -3.12249 0.00000 -0.00063 -0.00003 -0.00065 -3.12314 D2 -0.91781 0.00000 -0.00060 -0.00006 -0.00066 -0.91847 D3 1.15108 0.00000 -0.00061 -0.00003 -0.00064 1.15044 D4 1.05620 0.00000 -0.00066 0.00002 -0.00064 1.05556 D5 -3.02230 0.00000 -0.00064 -0.00001 -0.00065 -3.02295 D6 -0.95341 0.00000 -0.00064 0.00001 -0.00063 -0.95404 D7 -1.03901 0.00000 -0.00065 -0.00004 -0.00070 -1.03971 D8 1.16567 -0.00001 -0.00063 -0.00007 -0.00070 1.16496 D9 -3.04863 0.00000 -0.00064 -0.00005 -0.00068 -3.04931 D10 1.11966 0.00000 -0.00074 0.00008 -0.00066 1.11900 D11 3.12285 0.00000 -0.00071 0.00006 -0.00065 3.12219 D12 -1.00748 0.00000 -0.00078 0.00009 -0.00069 -1.00817 D13 -1.09311 0.00000 -0.00075 0.00007 -0.00068 -1.09379 D14 0.91008 0.00000 -0.00072 0.00004 -0.00068 0.90941 D15 3.06294 0.00000 -0.00079 0.00008 -0.00071 3.06223 D16 -3.11394 0.00000 -0.00077 0.00007 -0.00070 -3.11463 D17 -1.11075 0.00000 -0.00074 0.00005 -0.00069 -1.11143 D18 1.04211 0.00000 -0.00081 0.00009 -0.00072 1.04139 D19 0.99840 0.00000 -0.00033 0.00000 -0.00033 0.99807 D20 -1.08710 0.00000 -0.00035 -0.00002 -0.00036 -1.08746 D21 3.10821 0.00000 -0.00032 -0.00003 -0.00036 3.10785 D22 -3.05286 0.00000 -0.00036 0.00004 -0.00031 -3.05317 D23 1.14483 0.00000 -0.00037 0.00002 -0.00035 1.14448 D24 -0.94305 0.00000 -0.00035 0.00001 -0.00034 -0.94339 D25 -1.07260 0.00000 -0.00032 0.00001 -0.00032 -1.07292 D26 3.12509 0.00000 -0.00034 -0.00001 -0.00035 3.12474 D27 1.03720 0.00000 -0.00032 -0.00003 -0.00034 1.03686 D28 -1.03391 0.00000 -0.00023 -0.00016 -0.00039 -1.03430 D29 3.13319 -0.00001 -0.00017 -0.00022 -0.00040 3.13279 D30 1.07686 0.00000 -0.00022 -0.00015 -0.00037 1.07649 D31 0.83353 0.00000 -0.00057 0.00015 -0.00043 0.83311 D32 2.91292 0.00000 -0.00049 0.00007 -0.00042 2.91250 D33 -1.29129 -0.00001 -0.00054 -0.00003 -0.00057 -1.29186 D34 -1.27176 0.00000 -0.00058 0.00015 -0.00043 -1.27219 D35 0.80763 0.00000 -0.00050 0.00008 -0.00042 0.80721 D36 2.88661 -0.00001 -0.00055 -0.00003 -0.00058 2.88603 D37 2.99563 0.00000 -0.00059 0.00017 -0.00043 2.99520 D38 -1.20817 0.00000 -0.00051 0.00010 -0.00042 -1.20859 D39 0.87081 -0.00001 -0.00056 -0.00001 -0.00057 0.87024 D40 -1.10847 0.00000 -0.00001 0.00005 0.00005 -1.10842 D41 3.07800 0.00000 -0.00002 0.00008 0.00006 3.07806 D42 0.99702 0.00000 -0.00002 0.00007 0.00005 0.99707 D43 0.98323 -0.00001 0.00007 -0.00001 0.00006 0.98329 D44 -1.11349 0.00000 0.00005 0.00002 0.00008 -1.11341 D45 3.08872 0.00000 0.00005 0.00001 0.00006 3.08879 D46 3.03652 0.00001 0.00006 0.00016 0.00022 3.03674 D47 0.93980 0.00001 0.00005 0.00019 0.00024 0.94004 D48 -1.14117 0.00001 0.00005 0.00018 0.00023 -1.14095 D49 0.82915 0.00000 0.00088 -0.00024 0.00064 0.82979 D50 -1.29436 0.00000 0.00088 -0.00033 0.00056 -1.29381 D51 2.95064 -0.00001 0.00086 -0.00039 0.00047 2.95111 Item Value Threshold Converged? Maximum Force 0.000053 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.002462 0.001800 NO RMS Displacement 0.000631 0.001200 YES Predicted change in Energy=-2.641828D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.206513 -0.578603 1.640673 2 6 0 -1.158196 -0.759501 1.413330 3 1 0 -0.550971 -0.146232 2.076402 4 1 0 -0.934522 -1.807574 1.610525 5 6 0 -0.877503 -0.451203 -0.047523 6 6 0 0.573150 -0.703551 -0.461344 7 1 0 0.739077 -1.776940 -0.346646 8 1 0 0.683631 -0.477148 -1.524871 9 6 0 1.673761 0.043167 0.295399 10 1 0 1.496824 -0.044869 1.374331 11 6 0 3.035927 -0.550229 -0.010536 12 1 0 3.097777 -1.581394 0.337517 13 1 0 3.812105 0.031433 0.483762 14 1 0 3.225172 -0.529078 -1.084595 15 6 0 -1.836989 -1.182729 -0.970255 16 1 0 -2.866631 -0.928739 -0.726822 17 1 0 -1.706630 -2.257800 -0.849956 18 1 0 -1.644701 -0.924980 -2.011153 19 8 0 -1.066662 1.005514 -0.255495 20 8 0 -2.260381 1.424091 0.035091 21 8 0 1.739008 1.411980 -0.062419 22 1 0 0.854389 1.782070 -0.045685 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.087831 0.000000 3 H 1.765679 1.088342 0.000000 4 H 1.768966 1.089666 1.767544 0.000000 5 C 2.152325 1.519187 2.170412 2.142923 0.000000 6 C 3.487207 2.552468 2.830973 2.790086 1.529484 7 H 3.749927 2.780709 3.192898 2.575343 2.111963 8 H 4.287644 3.479235 3.821376 3.770830 2.149505 9 C 4.153659 3.148655 2.856095 3.458025 2.621249 10 H 3.751069 2.749792 2.167174 3.012368 2.797178 11 C 5.496405 4.434170 4.169456 4.469141 3.914858 12 H 5.553314 4.466116 4.289146 4.234518 4.150716 13 H 6.159086 5.117965 4.648064 5.213636 4.744220 14 H 6.077232 5.050411 4.939407 5.118719 4.232438 15 C 2.705266 2.514231 3.465586 2.804515 1.518940 16 H 2.482616 2.743654 3.719229 3.157307 2.155485 17 H 3.045130 2.769141 3.789174 2.617789 2.143629 18 H 3.710990 3.462825 4.302419 3.794718 2.160764 19 O 2.721055 2.430768 2.651453 3.378307 1.483596 20 O 2.567407 2.807567 3.091108 3.831913 2.331503 21 O 4.736040 3.909854 3.499512 4.506887 3.212134 22 H 4.217309 3.555111 3.193218 4.339214 2.826121 6 7 8 9 10 6 C 0.000000 7 H 1.092178 0.000000 8 H 1.092957 1.755206 0.000000 9 C 1.530227 2.144446 2.136462 0.000000 10 H 2.157948 2.556563 3.041960 1.096882 0.000000 11 C 2.508387 2.625511 2.798544 1.516975 2.131216 12 H 2.789719 2.463693 3.242830 2.160739 2.449274 13 H 3.453152 3.661050 3.752414 2.146656 2.481825 14 H 2.729855 2.877915 2.579917 2.153771 3.044333 15 C 2.509456 2.716264 2.675624 3.928112 4.231562 16 H 3.457351 3.723588 3.666766 4.754439 4.922988 17 H 2.786415 2.542840 3.056073 4.246568 4.484043 18 H 2.714738 3.029657 2.420362 4.155681 4.701625 19 O 2.377448 3.318291 2.621665 2.956267 3.214203 20 O 3.578017 4.403303 3.836066 4.177582 4.250647 21 O 2.448232 3.354081 2.611780 1.416312 2.060415 22 H 2.535780 3.573574 2.705775 1.952305 2.401432 11 12 13 14 15 11 C 0.000000 12 H 1.090077 0.000000 13 H 1.088629 1.769989 0.000000 14 H 1.090809 1.773697 1.765902 0.000000 15 C 5.006638 5.120655 5.958239 5.105468 0.000000 16 H 5.957896 6.093680 6.855140 6.115373 1.088087 17 H 5.110017 4.994992 6.121750 5.231273 1.089608 18 H 5.104036 5.332750 6.075858 4.973018 1.089439 19 O 4.394494 4.938250 5.029682 4.632734 2.427486 20 O 5.652513 6.150956 6.246270 5.929576 2.825862 21 O 2.352648 3.311569 2.549893 2.649762 4.510480 22 H 3.193738 4.061099 3.477518 3.470066 4.109547 16 17 18 19 20 16 H 0.000000 17 H 1.768380 0.000000 18 H 1.772747 1.768793 0.000000 19 O 2.683909 3.378189 2.672689 0.000000 20 O 2.546343 3.827045 3.175581 1.297926 0.000000 21 O 5.208868 5.095089 4.550652 2.841528 4.000596 22 H 4.653861 4.850384 4.175720 2.082666 3.136314 21 22 21 O 0.000000 22 H 0.959061 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 1 0 -2.166980 -0.513880 1.708575 2 6 0 -1.121321 -0.696680 1.470759 3 1 0 -0.507963 -0.045988 2.091146 4 1 0 -0.883957 -1.731685 1.715293 5 6 0 -0.870500 -0.458809 -0.008576 6 6 0 0.574674 -0.718709 -0.436650 7 1 0 0.753031 -1.783596 -0.272159 8 1 0 0.663409 -0.544401 -1.511962 9 6 0 1.681744 0.074216 0.261389 10 1 0 1.525516 0.038284 1.346494 11 6 0 3.043723 -0.521717 -0.040420 12 1 0 3.121904 -1.533763 0.356970 13 1 0 3.823201 0.090507 0.409812 14 1 0 3.212992 -0.552236 -1.117583 15 6 0 -1.839671 -1.243566 -0.875780 16 1 0 -2.867070 -0.986807 -0.625863 17 1 0 -1.696756 -2.310166 -0.704942 18 1 0 -1.669034 -1.036115 -1.931585 19 8 0 -1.077496 0.984087 -0.284728 20 8 0 -2.269659 1.406133 0.007226 21 8 0 1.727194 1.424106 -0.164842 22 1 0 0.839502 1.786835 -0.149778 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5756064 1.0484343 0.9076925 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 508.3550508423 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 = 508.3402684998 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.81D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "c5t-oh-avtz-r13.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000238 0.000022 0.000026 Ang= -0.03 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 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) = -462.051267179 A.U. after 12 cycles NFock= 12 Conv=0.37D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, 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 1 -0.000006367 0.000002288 -0.000001084 2 6 -0.000002086 0.000001607 -0.000002191 3 1 -0.000000080 0.000001900 0.000000903 4 1 -0.000001441 -0.000002607 -0.000000473 5 6 0.000015372 -0.000004137 -0.000004836 6 6 -0.000008574 -0.000006106 0.000000513 7 1 -0.000000466 -0.000003105 0.000001207 8 1 0.000002448 0.000001658 -0.000003427 9 6 0.000002214 0.000039300 -0.000010673 10 1 0.000000782 -0.000004527 0.000005897 11 6 0.000000101 -0.000003992 0.000001195 12 1 0.000000020 -0.000003606 0.000003172 13 1 0.000003715 0.000002050 0.000003373 14 1 0.000001200 0.000000530 -0.000000790 15 6 -0.000002984 0.000000196 0.000003313 16 1 -0.000004253 0.000000922 -0.000002204 17 1 0.000001903 -0.000001194 -0.000000262 18 1 0.000001964 0.000002385 -0.000004215 19 8 -0.000012290 0.000003017 0.000004679 20 8 0.000006853 -0.000005367 -0.000002642 21 8 0.000009316 -0.000023519 0.000008981 22 1 -0.000007347 0.000002306 -0.000000436 ------------------------------------------------------------------- Cartesian Forces: Max 0.000039300 RMS 0.000007182 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000022183 RMS 0.000003667 Search for a local minimum. Step number 12 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 DE= -4.95D-08 DEPred=-2.64D-08 R= 1.87D+00 Trust test= 1.87D+00 RLast= 3.61D-03 DXMaxT set to 2.80D-01 ITU= 0 0 1 1 1 1 1 1 -1 1 1 0 Eigenvalues --- 0.00037 0.00351 0.00386 0.00424 0.00505 Eigenvalues --- 0.00699 0.00896 0.03420 0.03751 0.04548 Eigenvalues --- 0.04739 0.05410 0.05545 0.05611 0.05641 Eigenvalues --- 0.05756 0.05761 0.05776 0.06954 0.07773 Eigenvalues --- 0.08225 0.09136 0.12606 0.15811 0.15944 Eigenvalues --- 0.15996 0.15998 0.16001 0.16024 0.16037 Eigenvalues --- 0.16135 0.16406 0.16605 0.16649 0.17976 Eigenvalues --- 0.19401 0.20161 0.21490 0.25648 0.28240 Eigenvalues --- 0.29592 0.29899 0.30955 0.33278 0.33650 Eigenvalues --- 0.33920 0.34008 0.34094 0.34129 0.34173 Eigenvalues --- 0.34216 0.34271 0.34382 0.34429 0.34560 Eigenvalues --- 0.36213 0.37784 0.42053 0.51587 0.55926 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-2.74345279D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.11426 -0.06498 -0.10486 0.05235 0.00324 Iteration 1 RMS(Cart)= 0.00021493 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05570 0.00001 0.00001 0.00001 0.00002 2.05572 R2 2.05667 0.00000 0.00001 0.00000 0.00001 2.05668 R3 2.05917 0.00000 0.00001 0.00000 0.00001 2.05918 R4 2.87085 0.00000 0.00001 -0.00001 0.00000 2.87085 R5 2.89031 0.00000 0.00000 -0.00001 -0.00001 2.89029 R6 2.87038 0.00000 0.00002 -0.00001 0.00001 2.87039 R7 2.80359 0.00000 0.00000 0.00002 0.00002 2.80361 R8 2.06392 0.00000 0.00000 0.00001 0.00001 2.06393 R9 2.06539 0.00000 0.00001 0.00000 0.00001 2.06540 R10 2.89171 0.00001 0.00003 0.00001 0.00005 2.89176 R11 2.07281 0.00001 0.00001 0.00001 0.00002 2.07283 R12 2.86667 0.00001 0.00001 0.00002 0.00003 2.86669 R13 2.67644 -0.00002 -0.00002 -0.00005 -0.00007 2.67638 R14 2.05995 0.00000 0.00001 0.00000 0.00001 2.05996 R15 2.05721 0.00000 0.00001 0.00001 0.00001 2.05722 R16 2.06133 0.00000 0.00001 0.00000 0.00001 2.06134 R17 2.05619 0.00000 0.00001 0.00000 0.00001 2.05620 R18 2.05906 0.00000 0.00001 0.00000 0.00001 2.05907 R19 2.05874 0.00000 0.00001 0.00000 0.00001 2.05875 R20 2.45273 -0.00001 -0.00002 -0.00001 -0.00003 2.45269 R21 1.81236 0.00001 0.00002 0.00000 0.00002 1.81238 A1 1.89298 0.00000 0.00000 0.00000 0.00000 1.89298 A2 1.89646 0.00000 -0.00001 0.00001 0.00000 1.89646 A3 1.92332 0.00000 -0.00001 -0.00002 -0.00003 1.92329 A4 1.89357 0.00000 0.00000 0.00001 0.00001 1.89358 A5 1.94810 0.00000 0.00001 -0.00001 0.00000 1.94811 A6 1.90846 0.00000 0.00000 0.00001 0.00001 1.90847 A7 1.98442 0.00000 0.00001 0.00003 0.00004 1.98446 A8 1.94949 0.00000 0.00000 -0.00002 -0.00002 1.94947 A9 1.88652 0.00000 -0.00003 -0.00003 -0.00006 1.88646 A10 1.93403 0.00000 0.00001 0.00000 0.00002 1.93405 A11 1.81832 0.00000 0.00001 0.00003 0.00004 1.81836 A12 1.88302 0.00000 0.00000 -0.00001 -0.00002 1.88301 A13 1.85233 0.00000 -0.00002 0.00001 -0.00001 1.85232 A14 1.90178 0.00000 0.00003 -0.00001 0.00001 1.90180 A15 2.05767 0.00001 0.00000 0.00002 0.00002 2.05769 A16 1.86546 0.00000 0.00000 0.00000 0.00000 1.86546 A17 1.89482 0.00000 0.00002 -0.00001 0.00002 1.89483 A18 1.88328 0.00000 -0.00003 -0.00001 -0.00004 1.88324 A19 1.90843 0.00000 0.00002 -0.00003 -0.00001 1.90842 A20 1.93396 0.00000 -0.00001 -0.00001 -0.00002 1.93393 A21 1.96039 0.00000 -0.00002 0.00004 0.00002 1.96040 A22 1.88791 0.00000 0.00000 -0.00003 -0.00003 1.88788 A23 1.91082 0.00000 0.00003 0.00000 0.00003 1.91085 A24 1.86057 0.00000 -0.00001 0.00003 0.00002 1.86059 A25 1.93541 0.00000 0.00000 0.00000 0.00000 1.93541 A26 1.91734 0.00000 0.00000 0.00001 0.00001 1.91735 A27 1.92493 0.00000 0.00001 -0.00001 0.00000 1.92493 A28 1.89653 0.00000 0.00000 0.00000 0.00000 1.89652 A29 1.89958 0.00000 -0.00001 0.00001 0.00000 1.89957 A30 1.88918 0.00000 0.00000 0.00000 -0.00001 1.88917 A31 1.92775 0.00000 0.00002 0.00001 0.00002 1.92778 A32 1.90979 0.00000 0.00000 -0.00001 -0.00001 1.90978 A33 1.93369 0.00000 -0.00001 -0.00001 -0.00002 1.93367 A34 1.89529 0.00000 0.00000 0.00001 0.00001 1.89529 A35 1.90239 0.00000 -0.00001 0.00000 -0.00001 1.90238 A36 1.89421 0.00000 -0.00001 0.00001 0.00000 1.89421 A37 1.98508 -0.00001 -0.00002 0.00002 0.00000 1.98508 A38 1.90291 0.00000 -0.00003 0.00002 -0.00001 1.90290 D1 -3.12314 0.00000 -0.00029 0.00001 -0.00028 -3.12342 D2 -0.91847 0.00000 -0.00027 0.00002 -0.00025 -0.91872 D3 1.15044 0.00000 -0.00029 -0.00002 -0.00032 1.15012 D4 1.05556 0.00000 -0.00029 0.00003 -0.00026 1.05530 D5 -3.02295 0.00000 -0.00027 0.00004 -0.00023 -3.02318 D6 -0.95404 0.00000 -0.00029 -0.00001 -0.00030 -0.95434 D7 -1.03971 0.00000 -0.00031 0.00002 -0.00029 -1.04000 D8 1.16496 0.00000 -0.00028 0.00003 -0.00026 1.16471 D9 -3.04931 0.00000 -0.00031 -0.00002 -0.00033 -3.04964 D10 1.11900 0.00000 -0.00038 0.00014 -0.00024 1.11876 D11 3.12219 0.00000 -0.00037 0.00014 -0.00023 3.12196 D12 -1.00817 0.00000 -0.00039 0.00013 -0.00026 -1.00843 D13 -1.09379 0.00000 -0.00039 0.00014 -0.00025 -1.09404 D14 0.90941 0.00000 -0.00039 0.00014 -0.00025 0.90916 D15 3.06223 0.00000 -0.00041 0.00013 -0.00027 3.06196 D16 -3.11463 0.00000 -0.00040 0.00014 -0.00026 -3.11489 D17 -1.11143 0.00000 -0.00040 0.00014 -0.00026 -1.11169 D18 1.04139 0.00000 -0.00042 0.00013 -0.00028 1.04111 D19 0.99807 0.00000 -0.00018 0.00001 -0.00017 0.99789 D20 -1.08746 0.00000 -0.00020 0.00000 -0.00020 -1.08766 D21 3.10785 0.00000 -0.00019 0.00001 -0.00018 3.10767 D22 -3.05317 0.00000 -0.00017 0.00003 -0.00013 -3.05330 D23 1.14448 0.00000 -0.00018 0.00003 -0.00015 1.14433 D24 -0.94339 0.00000 -0.00017 0.00003 -0.00014 -0.94353 D25 -1.07292 0.00000 -0.00014 0.00006 -0.00008 -1.07300 D26 3.12474 0.00000 -0.00016 0.00005 -0.00010 3.12463 D27 1.03686 0.00000 -0.00015 0.00006 -0.00009 1.03677 D28 -1.03430 0.00000 -0.00002 -0.00007 -0.00009 -1.03440 D29 3.13279 0.00000 -0.00002 -0.00011 -0.00013 3.13266 D30 1.07649 0.00000 -0.00004 -0.00012 -0.00016 1.07633 D31 0.83311 0.00000 -0.00022 0.00016 -0.00007 0.83304 D32 2.91250 0.00000 -0.00022 0.00009 -0.00013 2.91238 D33 -1.29186 0.00000 -0.00026 0.00015 -0.00011 -1.29197 D34 -1.27219 0.00000 -0.00022 0.00014 -0.00007 -1.27226 D35 0.80721 0.00000 -0.00021 0.00008 -0.00013 0.80707 D36 2.88603 0.00000 -0.00025 0.00013 -0.00012 2.88592 D37 2.99520 0.00000 -0.00021 0.00015 -0.00007 2.99514 D38 -1.20859 0.00000 -0.00021 0.00008 -0.00013 -1.20871 D39 0.87024 0.00000 -0.00024 0.00013 -0.00011 0.87013 D40 -1.10842 0.00000 0.00000 0.00001 0.00001 -1.10841 D41 3.07806 0.00000 0.00000 0.00001 0.00001 3.07807 D42 0.99707 0.00000 0.00000 0.00001 0.00001 0.99709 D43 0.98329 0.00000 0.00002 -0.00006 -0.00003 0.98325 D44 -1.11341 0.00000 0.00002 -0.00006 -0.00004 -1.11345 D45 3.08879 0.00000 0.00002 -0.00005 -0.00004 3.08875 D46 3.03674 0.00000 0.00005 -0.00005 -0.00001 3.03673 D47 0.94004 0.00000 0.00004 -0.00005 -0.00001 0.94003 D48 -1.14095 0.00000 0.00004 -0.00005 -0.00001 -1.14095 D49 0.82979 0.00000 0.00041 -0.00022 0.00019 0.82999 D50 -1.29381 0.00000 0.00038 -0.00021 0.00017 -1.29363 D51 2.95111 0.00000 0.00037 -0.00019 0.00019 2.95130 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000787 0.001800 YES RMS Displacement 0.000215 0.001200 YES Predicted change in Energy=-4.032018D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0878 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0883 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0897 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5192 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5295 -DE/DX = 0.0 ! ! R6 R(5,15) 1.5189 -DE/DX = 0.0 ! ! R7 R(5,19) 1.4836 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0922 -DE/DX = 0.0 ! ! R9 R(6,8) 1.093 -DE/DX = 0.0 ! ! R10 R(6,9) 1.5302 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0969 -DE/DX = 0.0 ! ! R12 R(9,11) 1.517 -DE/DX = 0.0 ! ! R13 R(9,21) 1.4163 -DE/DX = 0.0 ! ! R14 R(11,12) 1.0901 -DE/DX = 0.0 ! ! R15 R(11,13) 1.0886 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0908 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0881 -DE/DX = 0.0 ! ! R18 R(15,17) 1.0896 -DE/DX = 0.0 ! ! R19 R(15,18) 1.0894 -DE/DX = 0.0 ! ! R20 R(19,20) 1.2979 -DE/DX = 0.0 ! ! R21 R(21,22) 0.9591 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.4598 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.6592 -DE/DX = 0.0 ! ! A3 A(1,2,5) 110.1983 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.4936 -DE/DX = 0.0 ! ! A5 A(3,2,5) 111.618 -DE/DX = 0.0 ! ! A6 A(4,2,5) 109.3467 -DE/DX = 0.0 ! ! A7 A(2,5,6) 113.6991 -DE/DX = 0.0 ! ! A8 A(2,5,15) 111.6978 -DE/DX = 0.0 ! ! A9 A(2,5,19) 108.0894 -DE/DX = 0.0 ! ! A10 A(6,5,15) 110.8119 -DE/DX = 0.0 ! ! A11 A(6,5,19) 104.1819 -DE/DX = 0.0 ! ! A12 A(15,5,19) 107.8894 -DE/DX = 0.0 ! ! A13 A(5,6,7) 106.1308 -DE/DX = 0.0 ! ! A14 A(5,6,8) 108.9641 -DE/DX = 0.0 ! ! A15 A(5,6,9) 117.8957 -DE/DX = 0.0 ! ! A16 A(7,6,8) 106.8829 -DE/DX = 0.0 ! ! A17 A(7,6,9) 108.5649 -DE/DX = 0.0 ! ! A18 A(8,6,9) 107.9042 -DE/DX = 0.0 ! ! A19 A(6,9,10) 109.3447 -DE/DX = 0.0 ! ! A20 A(6,9,11) 110.8076 -DE/DX = 0.0 ! ! A21 A(6,9,21) 112.3219 -DE/DX = 0.0 ! ! A22 A(10,9,11) 108.1693 -DE/DX = 0.0 ! ! A23 A(10,9,21) 109.4817 -DE/DX = 0.0 ! ! A24 A(11,9,21) 106.6027 -DE/DX = 0.0 ! ! A25 A(9,11,12) 110.8907 -DE/DX = 0.0 ! ! A26 A(9,11,13) 109.8555 -DE/DX = 0.0 ! ! A27 A(9,11,14) 110.2905 -DE/DX = 0.0 ! ! A28 A(12,11,13) 108.6629 -DE/DX = 0.0 ! ! A29 A(12,11,14) 108.8376 -DE/DX = 0.0 ! ! A30 A(13,11,14) 108.2418 -DE/DX = 0.0 ! ! A31 A(5,15,16) 110.452 -DE/DX = 0.0 ! ! A32 A(5,15,17) 109.4227 -DE/DX = 0.0 ! ! A33 A(5,15,18) 110.7924 -DE/DX = 0.0 ! ! A34 A(16,15,17) 108.5919 -DE/DX = 0.0 ! ! A35 A(16,15,18) 108.999 -DE/DX = 0.0 ! ! A36 A(17,15,18) 108.5301 -DE/DX = 0.0 ! ! A37 A(5,19,20) 113.7367 -DE/DX = 0.0 ! ! A38 A(9,21,22) 109.0289 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) -178.9429 -DE/DX = 0.0 ! ! D2 D(1,2,5,15) -52.6244 -DE/DX = 0.0 ! ! D3 D(1,2,5,19) 65.9154 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) 60.4793 -DE/DX = 0.0 ! ! D5 D(3,2,5,15) -173.2022 -DE/DX = 0.0 ! ! D6 D(3,2,5,19) -54.6624 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) -59.571 -DE/DX = 0.0 ! ! D8 D(4,2,5,15) 66.7475 -DE/DX = 0.0 ! ! D9 D(4,2,5,19) -174.7127 -DE/DX = 0.0 ! ! D10 D(2,5,6,7) 64.1137 -DE/DX = 0.0 ! ! D11 D(2,5,6,8) 178.8884 -DE/DX = 0.0 ! ! D12 D(2,5,6,9) -57.764 -DE/DX = 0.0 ! ! D13 D(15,5,6,7) -62.6696 -DE/DX = 0.0 ! ! D14 D(15,5,6,8) 52.1051 -DE/DX = 0.0 ! ! D15 D(15,5,6,9) 175.4527 -DE/DX = 0.0 ! ! D16 D(19,5,6,7) -178.4552 -DE/DX = 0.0 ! ! D17 D(19,5,6,8) -63.6805 -DE/DX = 0.0 ! ! D18 D(19,5,6,9) 59.6671 -DE/DX = 0.0 ! ! D19 D(2,5,15,16) 57.1851 -DE/DX = 0.0 ! ! D20 D(2,5,15,17) -62.3069 -DE/DX = 0.0 ! ! D21 D(2,5,15,18) 178.0666 -DE/DX = 0.0 ! ! D22 D(6,5,15,16) -174.9339 -DE/DX = 0.0 ! ! D23 D(6,5,15,17) 65.5741 -DE/DX = 0.0 ! ! D24 D(6,5,15,18) -54.0524 -DE/DX = 0.0 ! ! D25 D(19,5,15,16) -61.4738 -DE/DX = 0.0 ! ! D26 D(19,5,15,17) 179.0342 -DE/DX = 0.0 ! ! D27 D(19,5,15,18) 59.4077 -DE/DX = 0.0 ! ! D28 D(2,5,19,20) -59.2612 -DE/DX = 0.0 ! ! D29 D(6,5,19,20) 179.4958 -DE/DX = 0.0 ! ! D30 D(15,5,19,20) 61.6782 -DE/DX = 0.0 ! ! D31 D(5,6,9,10) 47.7334 -DE/DX = 0.0 ! ! D32 D(5,6,9,11) 166.8741 -DE/DX = 0.0 ! ! D33 D(5,6,9,21) -74.018 -DE/DX = 0.0 ! ! D34 D(7,6,9,10) -72.8911 -DE/DX = 0.0 ! ! D35 D(7,6,9,11) 46.2496 -DE/DX = 0.0 ! ! D36 D(7,6,9,21) 165.3575 -DE/DX = 0.0 ! ! D37 D(8,6,9,10) 171.6125 -DE/DX = 0.0 ! ! D38 D(8,6,9,11) -69.2469 -DE/DX = 0.0 ! ! D39 D(8,6,9,21) 49.861 -DE/DX = 0.0 ! ! D40 D(6,9,11,12) -63.5081 -DE/DX = 0.0 ! ! D41 D(6,9,11,13) 176.3599 -DE/DX = 0.0 ! ! D42 D(6,9,11,14) 57.1282 -DE/DX = 0.0 ! ! D43 D(10,9,11,12) 56.3383 -DE/DX = 0.0 ! ! D44 D(10,9,11,13) -63.7937 -DE/DX = 0.0 ! ! D45 D(10,9,11,14) 176.9746 -DE/DX = 0.0 ! ! D46 D(21,9,11,12) 173.9924 -DE/DX = 0.0 ! ! D47 D(21,9,11,13) 53.8604 -DE/DX = 0.0 ! ! D48 D(21,9,11,14) -65.3714 -DE/DX = 0.0 ! ! D49 D(6,9,21,22) 47.5437 -DE/DX = 0.0 ! ! D50 D(10,9,21,22) -74.1296 -DE/DX = 0.0 ! ! D51 D(11,9,21,22) 169.0862 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.206513 -0.578603 1.640673 2 6 0 -1.158196 -0.759501 1.413330 3 1 0 -0.550971 -0.146232 2.076402 4 1 0 -0.934522 -1.807574 1.610525 5 6 0 -0.877503 -0.451203 -0.047523 6 6 0 0.573150 -0.703551 -0.461344 7 1 0 0.739077 -1.776940 -0.346646 8 1 0 0.683631 -0.477148 -1.524871 9 6 0 1.673761 0.043167 0.295399 10 1 0 1.496824 -0.044869 1.374331 11 6 0 3.035927 -0.550229 -0.010536 12 1 0 3.097777 -1.581394 0.337517 13 1 0 3.812105 0.031433 0.483762 14 1 0 3.225172 -0.529078 -1.084595 15 6 0 -1.836989 -1.182729 -0.970255 16 1 0 -2.866631 -0.928739 -0.726822 17 1 0 -1.706630 -2.257800 -0.849956 18 1 0 -1.644701 -0.924980 -2.011153 19 8 0 -1.066662 1.005514 -0.255495 20 8 0 -2.260381 1.424091 0.035091 21 8 0 1.739008 1.411980 -0.062419 22 1 0 0.854389 1.782070 -0.045685 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.087831 0.000000 3 H 1.765679 1.088342 0.000000 4 H 1.768966 1.089666 1.767544 0.000000 5 C 2.152325 1.519187 2.170412 2.142923 0.000000 6 C 3.487207 2.552468 2.830973 2.790086 1.529484 7 H 3.749927 2.780709 3.192898 2.575343 2.111963 8 H 4.287644 3.479235 3.821376 3.770830 2.149505 9 C 4.153659 3.148655 2.856095 3.458025 2.621249 10 H 3.751069 2.749792 2.167174 3.012368 2.797178 11 C 5.496405 4.434170 4.169456 4.469141 3.914858 12 H 5.553314 4.466116 4.289146 4.234518 4.150716 13 H 6.159086 5.117965 4.648064 5.213636 4.744220 14 H 6.077232 5.050411 4.939407 5.118719 4.232438 15 C 2.705266 2.514231 3.465586 2.804515 1.518940 16 H 2.482616 2.743654 3.719229 3.157307 2.155485 17 H 3.045130 2.769141 3.789174 2.617789 2.143629 18 H 3.710990 3.462825 4.302419 3.794718 2.160764 19 O 2.721055 2.430768 2.651453 3.378307 1.483596 20 O 2.567407 2.807567 3.091108 3.831913 2.331503 21 O 4.736040 3.909854 3.499512 4.506887 3.212134 22 H 4.217309 3.555111 3.193218 4.339214 2.826121 6 7 8 9 10 6 C 0.000000 7 H 1.092178 0.000000 8 H 1.092957 1.755206 0.000000 9 C 1.530227 2.144446 2.136462 0.000000 10 H 2.157948 2.556563 3.041960 1.096882 0.000000 11 C 2.508387 2.625511 2.798544 1.516975 2.131216 12 H 2.789719 2.463693 3.242830 2.160739 2.449274 13 H 3.453152 3.661050 3.752414 2.146656 2.481825 14 H 2.729855 2.877915 2.579917 2.153771 3.044333 15 C 2.509456 2.716264 2.675624 3.928112 4.231562 16 H 3.457351 3.723588 3.666766 4.754439 4.922988 17 H 2.786415 2.542840 3.056073 4.246568 4.484043 18 H 2.714738 3.029657 2.420362 4.155681 4.701625 19 O 2.377448 3.318291 2.621665 2.956267 3.214203 20 O 3.578017 4.403303 3.836066 4.177582 4.250647 21 O 2.448232 3.354081 2.611780 1.416312 2.060415 22 H 2.535780 3.573574 2.705775 1.952305 2.401432 11 12 13 14 15 11 C 0.000000 12 H 1.090077 0.000000 13 H 1.088629 1.769989 0.000000 14 H 1.090809 1.773697 1.765902 0.000000 15 C 5.006638 5.120655 5.958239 5.105468 0.000000 16 H 5.957896 6.093680 6.855140 6.115373 1.088087 17 H 5.110017 4.994992 6.121750 5.231273 1.089608 18 H 5.104036 5.332750 6.075858 4.973018 1.089439 19 O 4.394494 4.938250 5.029682 4.632734 2.427486 20 O 5.652513 6.150956 6.246270 5.929576 2.825862 21 O 2.352648 3.311569 2.549893 2.649762 4.510480 22 H 3.193738 4.061099 3.477518 3.470066 4.109547 16 17 18 19 20 16 H 0.000000 17 H 1.768380 0.000000 18 H 1.772747 1.768793 0.000000 19 O 2.683909 3.378189 2.672689 0.000000 20 O 2.546343 3.827045 3.175581 1.297926 0.000000 21 O 5.208868 5.095089 4.550652 2.841528 4.000596 22 H 4.653861 4.850384 4.175720 2.082666 3.136314 21 22 21 O 0.000000 22 H 0.959061 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 1 0 -2.166980 -0.513880 1.708575 2 6 0 -1.121321 -0.696680 1.470759 3 1 0 -0.507963 -0.045988 2.091146 4 1 0 -0.883957 -1.731685 1.715293 5 6 0 -0.870500 -0.458809 -0.008576 6 6 0 0.574674 -0.718709 -0.436650 7 1 0 0.753031 -1.783596 -0.272159 8 1 0 0.663409 -0.544401 -1.511962 9 6 0 1.681744 0.074216 0.261389 10 1 0 1.525516 0.038284 1.346494 11 6 0 3.043723 -0.521717 -0.040420 12 1 0 3.121904 -1.533763 0.356970 13 1 0 3.823201 0.090507 0.409812 14 1 0 3.212992 -0.552236 -1.117583 15 6 0 -1.839671 -1.243566 -0.875780 16 1 0 -2.867070 -0.986807 -0.625863 17 1 0 -1.696756 -2.310166 -0.704942 18 1 0 -1.669034 -1.036115 -1.931585 19 8 0 -1.077496 0.984087 -0.284728 20 8 0 -2.269659 1.406133 0.007226 21 8 0 1.727194 1.424106 -0.164842 22 1 0 0.839502 1.786835 -0.149778 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5756064 1.0484343 0.9076925 ********************************************************************** 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 -- -19.37850 -19.32945 -19.24486 -10.37286 -10.34275 Alpha occ. eigenvalues -- -10.29909 -10.29291 -10.29215 -10.27510 -1.31452 Alpha occ. eigenvalues -- -1.12482 -1.00326 -0.90235 -0.86834 -0.81444 Alpha occ. eigenvalues -- -0.79922 -0.69896 -0.68204 -0.62070 -0.61208 Alpha occ. eigenvalues -- -0.60243 -0.59482 -0.55075 -0.53094 -0.52070 Alpha occ. eigenvalues -- -0.50126 -0.49517 -0.48771 -0.47316 -0.46885 Alpha occ. eigenvalues -- -0.46102 -0.44250 -0.43811 -0.40725 -0.37405 Alpha occ. eigenvalues -- -0.37026 -0.35610 Alpha virt. eigenvalues -- 0.02636 0.03423 0.03564 0.04272 0.05186 Alpha virt. eigenvalues -- 0.05281 0.05789 0.06011 0.06406 0.07474 Alpha virt. eigenvalues -- 0.07774 0.07993 0.09706 0.10504 0.10871 Alpha virt. eigenvalues -- 0.10946 0.11188 0.11472 0.11748 0.12708 Alpha virt. eigenvalues -- 0.12789 0.13416 0.13696 0.14366 0.14443 Alpha virt. eigenvalues -- 0.14886 0.15180 0.15382 0.15766 0.16926 Alpha virt. eigenvalues -- 0.17475 0.17521 0.17874 0.18378 0.18647 Alpha virt. eigenvalues -- 0.19881 0.20038 0.20491 0.20977 0.21781 Alpha virt. eigenvalues -- 0.22364 0.22504 0.23569 0.23593 0.24025 Alpha virt. eigenvalues -- 0.24343 0.24595 0.24769 0.25133 0.26289 Alpha virt. eigenvalues -- 0.26887 0.27157 0.27964 0.28390 0.28805 Alpha virt. eigenvalues -- 0.29774 0.29913 0.30319 0.30524 0.31121 Alpha virt. eigenvalues -- 0.31561 0.32117 0.32596 0.33083 0.33715 Alpha virt. eigenvalues -- 0.34274 0.34547 0.34617 0.35293 0.35536 Alpha virt. eigenvalues -- 0.36086 0.36652 0.37010 0.37156 0.37948 Alpha virt. eigenvalues -- 0.38100 0.38539 0.39072 0.39186 0.40144 Alpha virt. eigenvalues -- 0.40578 0.40786 0.41250 0.41621 0.41862 Alpha virt. eigenvalues -- 0.42206 0.42514 0.43424 0.43554 0.43977 Alpha virt. eigenvalues -- 0.44446 0.44809 0.45401 0.45842 0.46135 Alpha virt. eigenvalues -- 0.46818 0.47075 0.48057 0.48441 0.48641 Alpha virt. eigenvalues -- 0.48854 0.49258 0.49537 0.50125 0.51083 Alpha virt. eigenvalues -- 0.51799 0.52036 0.52156 0.52773 0.53148 Alpha virt. eigenvalues -- 0.54095 0.54623 0.55291 0.56064 0.56561 Alpha virt. eigenvalues -- 0.57093 0.57711 0.57796 0.58444 0.59296 Alpha virt. eigenvalues -- 0.59854 0.60266 0.61004 0.61388 0.62346 Alpha virt. eigenvalues -- 0.63017 0.63393 0.63749 0.63827 0.64591 Alpha virt. eigenvalues -- 0.65498 0.65816 0.66851 0.67536 0.68457 Alpha virt. eigenvalues -- 0.68881 0.69471 0.69694 0.70759 0.72154 Alpha virt. eigenvalues -- 0.72696 0.72867 0.73889 0.74739 0.74952 Alpha virt. eigenvalues -- 0.75800 0.75960 0.76493 0.77041 0.78092 Alpha virt. eigenvalues -- 0.78576 0.79571 0.79905 0.80240 0.80946 Alpha virt. eigenvalues -- 0.81265 0.81390 0.82003 0.82793 0.83357 Alpha virt. eigenvalues -- 0.84073 0.84479 0.85248 0.85391 0.85949 Alpha virt. eigenvalues -- 0.86281 0.87941 0.88843 0.88888 0.89477 Alpha virt. eigenvalues -- 0.89752 0.90527 0.90986 0.91586 0.92446 Alpha virt. eigenvalues -- 0.92767 0.93545 0.93847 0.94160 0.94317 Alpha virt. eigenvalues -- 0.95077 0.95651 0.96191 0.97091 0.97536 Alpha virt. eigenvalues -- 0.98277 0.99312 0.99916 1.00463 1.01017 Alpha virt. eigenvalues -- 1.01843 1.02475 1.03355 1.03830 1.04697 Alpha virt. eigenvalues -- 1.05268 1.05762 1.05943 1.07312 1.07843 Alpha virt. eigenvalues -- 1.08612 1.08866 1.09447 1.10253 1.10873 Alpha virt. eigenvalues -- 1.11623 1.12162 1.12364 1.13127 1.14186 Alpha virt. eigenvalues -- 1.15027 1.15780 1.16107 1.16645 1.17398 Alpha virt. eigenvalues -- 1.18100 1.18212 1.18869 1.19770 1.19852 Alpha virt. eigenvalues -- 1.21589 1.21923 1.22157 1.22765 1.24572 Alpha virt. eigenvalues -- 1.25801 1.26017 1.27131 1.28207 1.28525 Alpha virt. eigenvalues -- 1.29152 1.29260 1.31395 1.31607 1.32843 Alpha virt. eigenvalues -- 1.33226 1.33542 1.34474 1.34535 1.36298 Alpha virt. eigenvalues -- 1.36418 1.37318 1.37875 1.38149 1.39045 Alpha virt. eigenvalues -- 1.40210 1.40974 1.40997 1.41509 1.43095 Alpha virt. eigenvalues -- 1.43417 1.44800 1.44830 1.45326 1.45606 Alpha virt. eigenvalues -- 1.46237 1.47305 1.47997 1.48893 1.49381 Alpha virt. eigenvalues -- 1.49649 1.50658 1.51717 1.52203 1.52992 Alpha virt. eigenvalues -- 1.53491 1.54970 1.55302 1.55858 1.57071 Alpha virt. eigenvalues -- 1.57692 1.57734 1.58374 1.58584 1.59437 Alpha virt. eigenvalues -- 1.59733 1.60974 1.61763 1.62170 1.62478 Alpha virt. eigenvalues -- 1.63439 1.64001 1.64551 1.65187 1.65472 Alpha virt. eigenvalues -- 1.67268 1.67675 1.68630 1.69423 1.69813 Alpha virt. eigenvalues -- 1.70651 1.71522 1.72013 1.72401 1.73048 Alpha virt. eigenvalues -- 1.74293 1.74702 1.75108 1.76393 1.76814 Alpha virt. eigenvalues -- 1.78006 1.78585 1.78872 1.79986 1.81013 Alpha virt. eigenvalues -- 1.81233 1.81770 1.83101 1.83436 1.84037 Alpha virt. eigenvalues -- 1.84994 1.86467 1.87125 1.87820 1.89030 Alpha virt. eigenvalues -- 1.89970 1.90437 1.91006 1.92632 1.93272 Alpha virt. eigenvalues -- 1.93977 1.94609 1.94907 1.95535 1.97184 Alpha virt. eigenvalues -- 1.98427 1.99817 2.00221 2.00425 2.01266 Alpha virt. eigenvalues -- 2.02307 2.03151 2.05021 2.05579 2.06975 Alpha virt. eigenvalues -- 2.07407 2.08420 2.09742 2.10608 2.10866 Alpha virt. eigenvalues -- 2.12135 2.13040 2.13935 2.14914 2.15638 Alpha virt. eigenvalues -- 2.16353 2.17887 2.18804 2.19567 2.20339 Alpha virt. eigenvalues -- 2.21519 2.22600 2.23162 2.24395 2.25566 Alpha virt. eigenvalues -- 2.27128 2.28210 2.29063 2.29195 2.30090 Alpha virt. eigenvalues -- 2.31510 2.31718 2.33783 2.34068 2.35463 Alpha virt. eigenvalues -- 2.36190 2.36690 2.39368 2.40540 2.40816 Alpha virt. eigenvalues -- 2.43081 2.44465 2.45782 2.47238 2.47923 Alpha virt. eigenvalues -- 2.50016 2.52936 2.53790 2.55671 2.56545 Alpha virt. eigenvalues -- 2.58694 2.59295 2.59532 2.60171 2.61470 Alpha virt. eigenvalues -- 2.62814 2.67097 2.67653 2.69504 2.71066 Alpha virt. eigenvalues -- 2.72111 2.73645 2.75275 2.79335 2.80007 Alpha virt. eigenvalues -- 2.82820 2.85177 2.85979 2.88733 2.92244 Alpha virt. eigenvalues -- 2.93165 2.95127 2.97142 2.98649 2.99486 Alpha virt. eigenvalues -- 3.02004 3.03993 3.06654 3.06770 3.09657 Alpha virt. eigenvalues -- 3.11182 3.12654 3.13287 3.20097 3.22182 Alpha virt. eigenvalues -- 3.24270 3.26136 3.26910 3.27111 3.28025 Alpha virt. eigenvalues -- 3.31647 3.31988 3.35255 3.36104 3.36865 Alpha virt. eigenvalues -- 3.37839 3.39249 3.40874 3.41257 3.42630 Alpha virt. eigenvalues -- 3.44949 3.45489 3.47533 3.47902 3.49796 Alpha virt. eigenvalues -- 3.50582 3.51681 3.52034 3.52716 3.54824 Alpha virt. eigenvalues -- 3.54901 3.56191 3.57449 3.57753 3.58052 Alpha virt. eigenvalues -- 3.58890 3.61036 3.61958 3.62597 3.63654 Alpha virt. eigenvalues -- 3.64135 3.66905 3.68083 3.68584 3.69213 Alpha virt. eigenvalues -- 3.70405 3.72228 3.73116 3.73709 3.74341 Alpha virt. eigenvalues -- 3.75238 3.76327 3.76971 3.78622 3.80520 Alpha virt. eigenvalues -- 3.82421 3.82654 3.83365 3.84333 3.85677 Alpha virt. eigenvalues -- 3.86296 3.87810 3.89087 3.89403 3.91267 Alpha virt. eigenvalues -- 3.92007 3.93520 3.94306 3.95310 3.96749 Alpha virt. eigenvalues -- 3.98378 3.99359 4.01156 4.02289 4.03515 Alpha virt. eigenvalues -- 4.03784 4.04568 4.05491 4.07163 4.07986 Alpha virt. eigenvalues -- 4.09158 4.09975 4.10637 4.11161 4.13036 Alpha virt. eigenvalues -- 4.14025 4.14292 4.16421 4.18130 4.19705 Alpha virt. eigenvalues -- 4.20339 4.22059 4.23729 4.25165 4.26490 Alpha virt. eigenvalues -- 4.27289 4.29347 4.30538 4.33555 4.34718 Alpha virt. eigenvalues -- 4.35198 4.36533 4.39130 4.40009 4.41714 Alpha virt. eigenvalues -- 4.42805 4.44431 4.45070 4.47238 4.48991 Alpha virt. eigenvalues -- 4.50415 4.51597 4.52969 4.53668 4.54345 Alpha virt. eigenvalues -- 4.56218 4.57109 4.58389 4.60116 4.60987 Alpha virt. eigenvalues -- 4.61886 4.62973 4.63402 4.65287 4.65716 Alpha virt. eigenvalues -- 4.67504 4.69130 4.70695 4.71708 4.73438 Alpha virt. eigenvalues -- 4.74839 4.75623 4.77806 4.78411 4.79679 Alpha virt. eigenvalues -- 4.81334 4.83829 4.85431 4.86781 4.88375 Alpha virt. eigenvalues -- 4.91029 4.91294 4.93465 4.95048 4.96335 Alpha virt. eigenvalues -- 4.97575 4.99476 5.00077 5.01550 5.02336 Alpha virt. eigenvalues -- 5.03793 5.04192 5.08251 5.10297 5.11027 Alpha virt. eigenvalues -- 5.12196 5.13828 5.14252 5.14867 5.17420 Alpha virt. eigenvalues -- 5.17836 5.18889 5.20445 5.21876 5.23387 Alpha virt. eigenvalues -- 5.25206 5.26140 5.27516 5.28360 5.29274 Alpha virt. eigenvalues -- 5.31373 5.32400 5.33984 5.35735 5.37428 Alpha virt. eigenvalues -- 5.37905 5.38971 5.40493 5.44151 5.47008 Alpha virt. eigenvalues -- 5.48292 5.51659 5.53988 5.55347 5.55827 Alpha virt. eigenvalues -- 5.56587 5.59652 5.60589 5.63001 5.66580 Alpha virt. eigenvalues -- 5.67067 5.70339 5.72966 5.77271 5.82230 Alpha virt. eigenvalues -- 5.83552 5.84606 5.87746 5.88573 5.89962 Alpha virt. eigenvalues -- 5.91708 5.93024 5.96275 5.97351 5.99492 Alpha virt. eigenvalues -- 6.01097 6.04220 6.04759 6.06307 6.11701 Alpha virt. eigenvalues -- 6.12607 6.15398 6.26517 6.28305 6.29602 Alpha virt. eigenvalues -- 6.33296 6.41126 6.46016 6.46922 6.48233 Alpha virt. eigenvalues -- 6.52331 6.56766 6.59357 6.60227 6.61821 Alpha virt. eigenvalues -- 6.63579 6.66397 6.66866 6.68113 6.70088 Alpha virt. eigenvalues -- 6.73460 6.75628 6.78501 6.83098 6.83892 Alpha virt. eigenvalues -- 6.87009 6.94910 7.00926 7.05536 7.06508 Alpha virt. eigenvalues -- 7.12462 7.15429 7.20518 7.22409 7.26373 Alpha virt. eigenvalues -- 7.32825 7.36792 7.39079 7.43416 7.47763 Alpha virt. eigenvalues -- 7.51086 7.74299 7.84959 7.98508 8.02022 Alpha virt. eigenvalues -- 8.31631 8.41336 13.73153 15.82387 16.39253 Alpha virt. eigenvalues -- 17.50217 17.85891 17.90421 18.06080 18.43980 Alpha virt. eigenvalues -- 19.71629 Beta occ. eigenvalues -- -19.36974 -19.31250 -19.24483 -10.37318 -10.34276 Beta occ. eigenvalues -- -10.29910 -10.29272 -10.29196 -10.27510 -1.28595 Beta occ. eigenvalues -- -1.12462 -0.98150 -0.88646 -0.86401 -0.81320 Beta occ. eigenvalues -- -0.79824 -0.69689 -0.67351 -0.61357 -0.60663 Beta occ. eigenvalues -- -0.58885 -0.55932 -0.54475 -0.52308 -0.51251 Beta occ. eigenvalues -- -0.49732 -0.49179 -0.47485 -0.47285 -0.46860 Beta occ. eigenvalues -- -0.45652 -0.43922 -0.43117 -0.40425 -0.36195 Beta occ. eigenvalues -- -0.34936 Beta virt. eigenvalues -- -0.03803 0.02644 0.03443 0.03589 0.04288 Beta virt. eigenvalues -- 0.05222 0.05288 0.05810 0.06046 0.06393 Beta virt. eigenvalues -- 0.07514 0.07784 0.08013 0.09729 0.10545 Beta virt. eigenvalues -- 0.10933 0.10989 0.11315 0.11502 0.11755 Beta virt. eigenvalues -- 0.12748 0.12873 0.13440 0.13800 0.14401 Beta virt. eigenvalues -- 0.14491 0.14965 0.15223 0.15406 0.15790 Beta virt. eigenvalues -- 0.17012 0.17499 0.17561 0.18128 0.18533 Beta virt. eigenvalues -- 0.18763 0.19909 0.20084 0.20579 0.21080 Beta virt. eigenvalues -- 0.21957 0.22413 0.22724 0.23612 0.23620 Beta virt. eigenvalues -- 0.24301 0.24366 0.24675 0.25056 0.25364 Beta virt. eigenvalues -- 0.26384 0.26997 0.27292 0.28055 0.28500 Beta virt. eigenvalues -- 0.28950 0.29865 0.30074 0.30391 0.30657 Beta virt. eigenvalues -- 0.31170 0.31670 0.32212 0.32621 0.33101 Beta virt. eigenvalues -- 0.33780 0.34281 0.34574 0.34640 0.35306 Beta virt. eigenvalues -- 0.35586 0.36123 0.36681 0.37070 0.37191 Beta virt. eigenvalues -- 0.37974 0.38127 0.38545 0.39140 0.39218 Beta virt. eigenvalues -- 0.40171 0.40597 0.40840 0.41303 0.41639 Beta virt. eigenvalues -- 0.41888 0.42218 0.42551 0.43436 0.43584 Beta virt. eigenvalues -- 0.44044 0.44505 0.44856 0.45422 0.45861 Beta virt. eigenvalues -- 0.46151 0.46843 0.47098 0.48066 0.48485 Beta virt. eigenvalues -- 0.48664 0.48883 0.49293 0.49562 0.50161 Beta virt. eigenvalues -- 0.51134 0.51817 0.52035 0.52209 0.52795 Beta virt. eigenvalues -- 0.53159 0.54107 0.54643 0.55334 0.56094 Beta virt. eigenvalues -- 0.56592 0.57126 0.57718 0.57847 0.58490 Beta virt. eigenvalues -- 0.59334 0.59869 0.60276 0.61052 0.61420 Beta virt. eigenvalues -- 0.62358 0.63050 0.63481 0.63809 0.63910 Beta virt. eigenvalues -- 0.64636 0.65530 0.65856 0.66940 0.67546 Beta virt. eigenvalues -- 0.68470 0.68929 0.69573 0.69775 0.70896 Beta virt. eigenvalues -- 0.72152 0.72795 0.72997 0.73956 0.74873 Beta virt. eigenvalues -- 0.75070 0.75814 0.76014 0.76534 0.77284 Beta virt. eigenvalues -- 0.78143 0.78602 0.79617 0.79970 0.80327 Beta virt. eigenvalues -- 0.80970 0.81323 0.81590 0.82229 0.82838 Beta virt. eigenvalues -- 0.83412 0.84119 0.84502 0.85267 0.85636 Beta virt. eigenvalues -- 0.85964 0.86361 0.87983 0.88886 0.88945 Beta virt. eigenvalues -- 0.89546 0.89822 0.90545 0.91125 0.91632 Beta virt. eigenvalues -- 0.92570 0.92868 0.93574 0.93874 0.94219 Beta virt. eigenvalues -- 0.94367 0.95122 0.95717 0.96297 0.97175 Beta virt. eigenvalues -- 0.97561 0.98323 0.99369 0.99987 1.00564 Beta virt. eigenvalues -- 1.01089 1.01980 1.02526 1.03424 1.03914 Beta virt. eigenvalues -- 1.04809 1.05343 1.05859 1.06002 1.07485 Beta virt. eigenvalues -- 1.07858 1.08640 1.08937 1.09485 1.10324 Beta virt. eigenvalues -- 1.10944 1.11704 1.12207 1.12395 1.13180 Beta virt. eigenvalues -- 1.14208 1.15089 1.15818 1.16180 1.16673 Beta virt. eigenvalues -- 1.17417 1.18113 1.18239 1.18918 1.19802 Beta virt. eigenvalues -- 1.19949 1.21611 1.21926 1.22183 1.22798 Beta virt. eigenvalues -- 1.24603 1.25816 1.26053 1.27175 1.28232 Beta virt. eigenvalues -- 1.28640 1.29221 1.29324 1.31454 1.31746 Beta virt. eigenvalues -- 1.32877 1.33261 1.33634 1.34501 1.34622 Beta virt. eigenvalues -- 1.36350 1.36433 1.37402 1.37898 1.38217 Beta virt. eigenvalues -- 1.39151 1.40242 1.41000 1.41029 1.41545 Beta virt. eigenvalues -- 1.43232 1.43461 1.44898 1.44991 1.45367 Beta virt. eigenvalues -- 1.45662 1.46551 1.47419 1.48066 1.48975 Beta virt. eigenvalues -- 1.49428 1.49833 1.50841 1.51759 1.52235 Beta virt. eigenvalues -- 1.53045 1.53689 1.55027 1.55317 1.55948 Beta virt. eigenvalues -- 1.57146 1.57745 1.57786 1.58419 1.58594 Beta virt. eigenvalues -- 1.59494 1.59794 1.60994 1.61789 1.62228 Beta virt. eigenvalues -- 1.62543 1.63487 1.64141 1.64649 1.65236 Beta virt. eigenvalues -- 1.65519 1.67302 1.67849 1.68872 1.69461 Beta virt. eigenvalues -- 1.69949 1.70704 1.71587 1.72101 1.72486 Beta virt. eigenvalues -- 1.73127 1.74325 1.74781 1.75192 1.76447 Beta virt. eigenvalues -- 1.76874 1.78073 1.78650 1.78932 1.80027 Beta virt. eigenvalues -- 1.81155 1.81310 1.81881 1.83165 1.83541 Beta virt. eigenvalues -- 1.84142 1.85047 1.86588 1.87238 1.87919 Beta virt. eigenvalues -- 1.89118 1.90045 1.90476 1.91205 1.92811 Beta virt. eigenvalues -- 1.93317 1.94028 1.94812 1.95054 1.95644 Beta virt. eigenvalues -- 1.97347 1.98531 1.99967 2.00447 2.00548 Beta virt. eigenvalues -- 2.01435 2.02372 2.03338 2.05186 2.05653 Beta virt. eigenvalues -- 2.07150 2.07551 2.08709 2.09824 2.10708 Beta virt. eigenvalues -- 2.11138 2.12294 2.13199 2.14070 2.15337 Beta virt. eigenvalues -- 2.16053 2.16435 2.18066 2.18902 2.19875 Beta virt. eigenvalues -- 2.20501 2.22148 2.22796 2.23573 2.24579 Beta virt. eigenvalues -- 2.25888 2.27686 2.28408 2.29500 2.29997 Beta virt. eigenvalues -- 2.30382 2.31813 2.32010 2.34237 2.34403 Beta virt. eigenvalues -- 2.35744 2.36286 2.36971 2.39808 2.40721 Beta virt. eigenvalues -- 2.41010 2.43255 2.44584 2.45882 2.47364 Beta virt. eigenvalues -- 2.48136 2.50360 2.53277 2.53994 2.55873 Beta virt. eigenvalues -- 2.56733 2.58933 2.59528 2.59903 2.60480 Beta virt. eigenvalues -- 2.61630 2.63225 2.67203 2.68052 2.69862 Beta virt. eigenvalues -- 2.71331 2.72407 2.73869 2.75453 2.79655 Beta virt. eigenvalues -- 2.80091 2.83027 2.85422 2.86125 2.88898 Beta virt. eigenvalues -- 2.92607 2.93312 2.95340 2.97343 2.98960 Beta virt. eigenvalues -- 2.99704 3.02160 3.04315 3.06907 3.07122 Beta virt. eigenvalues -- 3.09825 3.11307 3.12829 3.13392 3.20165 Beta virt. eigenvalues -- 3.22285 3.25020 3.26594 3.27177 3.27371 Beta virt. eigenvalues -- 3.28066 3.31788 3.32146 3.35427 3.36163 Beta virt. eigenvalues -- 3.37090 3.38009 3.39380 3.41065 3.41335 Beta virt. eigenvalues -- 3.42688 3.45030 3.45722 3.47561 3.47934 Beta virt. eigenvalues -- 3.49895 3.50599 3.51781 3.52182 3.52880 Beta virt. eigenvalues -- 3.54857 3.54947 3.56317 3.57558 3.57790 Beta virt. eigenvalues -- 3.58245 3.58937 3.61094 3.62034 3.62645 Beta virt. eigenvalues -- 3.63702 3.64306 3.66934 3.68186 3.68645 Beta virt. eigenvalues -- 3.69240 3.70481 3.72346 3.73178 3.73799 Beta virt. eigenvalues -- 3.74459 3.75295 3.76408 3.77020 3.78654 Beta virt. eigenvalues -- 3.80597 3.82455 3.82707 3.83423 3.84434 Beta virt. eigenvalues -- 3.85758 3.86357 3.87840 3.89167 3.89445 Beta virt. eigenvalues -- 3.91278 3.92090 3.93561 3.94337 3.95370 Beta virt. eigenvalues -- 3.96841 3.98459 3.99436 4.01209 4.02342 Beta virt. eigenvalues -- 4.03548 4.03837 4.04681 4.05576 4.07195 Beta virt. eigenvalues -- 4.08072 4.09204 4.10045 4.10706 4.11209 Beta virt. eigenvalues -- 4.13129 4.14105 4.14368 4.16576 4.18261 Beta virt. eigenvalues -- 4.19747 4.20403 4.22176 4.23760 4.25208 Beta virt. eigenvalues -- 4.26605 4.27382 4.29428 4.30649 4.33622 Beta virt. eigenvalues -- 4.34782 4.35275 4.36620 4.39186 4.40116 Beta virt. eigenvalues -- 4.41946 4.42980 4.44988 4.45218 4.47414 Beta virt. eigenvalues -- 4.49103 4.50474 4.51810 4.53095 4.53803 Beta virt. eigenvalues -- 4.54497 4.56298 4.57184 4.59257 4.60215 Beta virt. eigenvalues -- 4.61124 4.61987 4.63168 4.63470 4.65425 Beta virt. eigenvalues -- 4.65755 4.67545 4.69935 4.70857 4.72012 Beta virt. eigenvalues -- 4.74176 4.75477 4.76231 4.77878 4.78702 Beta virt. eigenvalues -- 4.79931 4.81518 4.83957 4.85670 4.86874 Beta virt. eigenvalues -- 4.88588 4.91254 4.91519 4.93628 4.95396 Beta virt. eigenvalues -- 4.96424 4.97937 4.99593 5.00132 5.01635 Beta virt. eigenvalues -- 5.02423 5.03883 5.04236 5.08326 5.10335 Beta virt. eigenvalues -- 5.11106 5.12220 5.13906 5.14311 5.14992 Beta virt. eigenvalues -- 5.17451 5.17949 5.18947 5.20486 5.22004 Beta virt. eigenvalues -- 5.23444 5.25259 5.26189 5.27705 5.28465 Beta virt. eigenvalues -- 5.29382 5.31402 5.32480 5.34015 5.35811 Beta virt. eigenvalues -- 5.37587 5.37991 5.39015 5.40563 5.44233 Beta virt. eigenvalues -- 5.47122 5.48341 5.51714 5.54073 5.55413 Beta virt. eigenvalues -- 5.55890 5.56610 5.59716 5.60639 5.63038 Beta virt. eigenvalues -- 5.66626 5.67097 5.70349 5.72993 5.77859 Beta virt. eigenvalues -- 5.82423 5.83591 5.84960 5.87901 5.88638 Beta virt. eigenvalues -- 5.90188 5.91976 5.93114 5.96517 5.97442 Beta virt. eigenvalues -- 5.99600 6.01306 6.04649 6.04873 6.07226 Beta virt. eigenvalues -- 6.12241 6.12715 6.17582 6.28370 6.30723 Beta virt. eigenvalues -- 6.31871 6.36709 6.41700 6.46449 6.47542 Beta virt. eigenvalues -- 6.49259 6.54021 6.56896 6.59776 6.61233 Beta virt. eigenvalues -- 6.63032 6.64547 6.66775 6.68401 6.68954 Beta virt. eigenvalues -- 6.70622 6.74150 6.76372 6.79682 6.85206 Beta virt. eigenvalues -- 6.88692 6.90120 6.96500 7.05126 7.05744 Beta virt. eigenvalues -- 7.07133 7.14678 7.16314 7.21459 7.24290 Beta virt. eigenvalues -- 7.28397 7.33127 7.38252 7.41265 7.44624 Beta virt. eigenvalues -- 7.48189 7.53699 7.74569 7.85949 7.98553 Beta virt. eigenvalues -- 8.03226 8.31686 8.42315 13.75977 15.83729 Beta virt. eigenvalues -- 16.39257 17.50202 17.85902 17.90440 18.06100 Beta virt. eigenvalues -- 18.44001 19.71661 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.387723 0.491105 -0.011341 0.006231 -0.100006 0.028067 2 C 0.491105 6.853785 0.448414 0.355347 -0.678089 -0.082645 3 H -0.011341 0.448414 0.448170 -0.030342 -0.075804 -0.075332 4 H 0.006231 0.355347 -0.030342 0.383591 0.037422 0.005910 5 C -0.100006 -0.678089 -0.075804 0.037422 7.373566 -0.750562 6 C 0.028067 -0.082645 -0.075332 0.005910 -0.750562 6.936496 7 H 0.008709 0.023125 -0.002971 -0.019529 -0.192584 0.379396 8 H 0.004194 0.049835 0.002215 0.011931 -0.178276 0.367107 9 C -0.000535 -0.031739 -0.008856 0.006600 0.001639 -0.147410 10 H 0.002940 -0.005878 -0.014605 -0.007099 -0.001085 -0.146180 11 C -0.000568 -0.010686 -0.006592 0.003749 -0.022542 0.137217 12 H -0.000358 0.000199 0.000022 0.001027 0.002584 0.008660 13 H -0.000091 -0.000180 0.000005 0.000016 -0.001572 0.006257 14 H 0.000076 0.000635 -0.000435 -0.000085 0.007778 -0.011071 15 C -0.055603 -0.129430 -0.009321 -0.017139 -0.644036 -0.118944 16 H -0.014357 -0.055659 -0.006070 0.003517 -0.061366 -0.008112 17 H -0.003931 -0.016205 0.000854 -0.006689 0.012976 -0.013701 18 H -0.001038 0.003195 -0.000098 -0.002065 -0.130243 -0.030034 19 O -0.003380 0.130187 0.039752 -0.006180 -0.497547 0.105811 20 O 0.021898 0.047481 0.001354 0.001316 -0.239868 -0.003193 21 O -0.001709 -0.010793 -0.005964 -0.000995 0.081640 0.141146 22 H -0.000676 0.001311 0.000349 -0.000055 -0.062113 -0.018677 7 8 9 10 11 12 1 H 0.008709 0.004194 -0.000535 0.002940 -0.000568 -0.000358 2 C 0.023125 0.049835 -0.031739 -0.005878 -0.010686 0.000199 3 H -0.002971 0.002215 -0.008856 -0.014605 -0.006592 0.000022 4 H -0.019529 0.011931 0.006600 -0.007099 0.003749 0.001027 5 C -0.192584 -0.178276 0.001639 -0.001085 -0.022542 0.002584 6 C 0.379396 0.367107 -0.147410 -0.146180 0.137217 0.008660 7 H 0.541868 -0.071565 0.007925 0.006364 0.023186 -0.008164 8 H -0.071565 0.761658 -0.000401 0.019837 -0.097244 -0.004761 9 C 0.007925 -0.000401 5.847864 0.494190 -0.455826 -0.050183 10 H 0.006364 0.019837 0.494190 0.609488 -0.182673 -0.011810 11 C 0.023186 -0.097244 -0.455826 -0.182673 6.519249 0.433354 12 H -0.008164 -0.004761 -0.050183 -0.011810 0.433354 0.373000 13 H 0.001902 -0.005961 -0.060022 -0.044705 0.452291 -0.004735 14 H 0.007198 -0.023963 -0.005100 -0.004834 0.393784 0.002806 15 C -0.030353 -0.125982 0.013811 0.015103 -0.015745 -0.001182 16 H -0.009916 -0.001602 0.003096 0.000040 0.000813 0.000081 17 H -0.003129 -0.009350 0.006867 0.002783 -0.002757 -0.000138 18 H -0.004636 -0.032456 0.002692 0.000649 0.000946 0.000035 19 O 0.006672 0.004991 -0.028293 -0.008207 0.001056 0.000804 20 O -0.001712 -0.002533 0.000825 -0.000828 -0.002183 -0.000235 21 O 0.005627 -0.055166 -0.366972 -0.061590 0.052217 0.003593 22 H -0.011231 0.037780 0.060308 0.065248 -0.037813 -0.001554 13 14 15 16 17 18 1 H -0.000091 0.000076 -0.055603 -0.014357 -0.003931 -0.001038 2 C -0.000180 0.000635 -0.129430 -0.055659 -0.016205 0.003195 3 H 0.000005 -0.000435 -0.009321 -0.006070 0.000854 -0.000098 4 H 0.000016 -0.000085 -0.017139 0.003517 -0.006689 -0.002065 5 C -0.001572 0.007778 -0.644036 -0.061366 0.012976 -0.130243 6 C 0.006257 -0.011071 -0.118944 -0.008112 -0.013701 -0.030034 7 H 0.001902 0.007198 -0.030353 -0.009916 -0.003129 -0.004636 8 H -0.005961 -0.023963 -0.125982 -0.001602 -0.009350 -0.032456 9 C -0.060022 -0.005100 0.013811 0.003096 0.006867 0.002692 10 H -0.044705 -0.004834 0.015103 0.000040 0.002783 0.000649 11 C 0.452291 0.393784 -0.015745 0.000813 -0.002757 0.000946 12 H -0.004735 0.002806 -0.001182 0.000081 -0.000138 0.000035 13 H 0.380778 -0.008096 0.000459 0.000107 -0.000174 0.000083 14 H -0.008096 0.380504 -0.000307 -0.000007 -0.000064 0.000118 15 C 0.000459 -0.000307 7.075846 0.456947 0.410552 0.520908 16 H 0.000107 -0.000007 0.456947 0.432411 -0.021011 -0.013248 17 H -0.000174 -0.000064 0.410552 -0.021011 0.403551 -0.002026 18 H 0.000083 0.000118 0.520908 -0.013248 -0.002026 0.427387 19 O -0.000587 0.000593 0.112493 -0.007672 -0.004788 0.037821 20 O -0.000051 -0.000170 0.050203 0.007604 -0.001930 0.008868 21 O 0.027412 0.011225 -0.003462 0.000468 -0.000808 -0.000720 22 H -0.006400 -0.004790 0.002978 -0.000285 0.000770 0.000556 19 20 21 22 1 H -0.003380 0.021898 -0.001709 -0.000676 2 C 0.130187 0.047481 -0.010793 0.001311 3 H 0.039752 0.001354 -0.005964 0.000349 4 H -0.006180 0.001316 -0.000995 -0.000055 5 C -0.497547 -0.239868 0.081640 -0.062113 6 C 0.105811 -0.003193 0.141146 -0.018677 7 H 0.006672 -0.001712 0.005627 -0.011231 8 H 0.004991 -0.002533 -0.055166 0.037780 9 C -0.028293 0.000825 -0.366972 0.060308 10 H -0.008207 -0.000828 -0.061590 0.065248 11 C 0.001056 -0.002183 0.052217 -0.037813 12 H 0.000804 -0.000235 0.003593 -0.001554 13 H -0.000587 -0.000051 0.027412 -0.006400 14 H 0.000593 -0.000170 0.011225 -0.004790 15 C 0.112493 0.050203 -0.003462 0.002978 16 H -0.007672 0.007604 0.000468 -0.000285 17 H -0.004788 -0.001930 -0.000808 0.000770 18 H 0.037821 0.008868 -0.000720 0.000556 19 O 8.682689 -0.325904 -0.018751 0.016966 20 O -0.325904 8.902857 0.000374 0.000012 21 O -0.018751 0.000374 8.887989 0.131578 22 H 0.016966 0.000012 0.131578 0.669185 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.013279 -0.000209 -0.010673 0.006147 -0.006405 0.008230 2 C -0.000209 -0.060840 -0.015682 0.012346 0.030499 0.016300 3 H -0.010673 -0.015682 0.011482 -0.001484 0.003207 -0.005233 4 H 0.006147 0.012346 -0.001484 -0.002837 -0.005813 0.003744 5 C -0.006405 0.030499 0.003207 -0.005813 0.036620 -0.126351 6 C 0.008230 0.016300 -0.005233 0.003744 -0.126351 0.177095 7 H 0.000523 0.001801 0.000959 -0.000051 0.003053 -0.004289 8 H 0.001323 -0.007382 -0.003983 0.002214 -0.088663 0.042677 9 C -0.003782 -0.007629 0.002597 -0.001318 -0.009031 -0.031838 10 H 0.000121 0.004595 0.002920 -0.000703 -0.004201 0.001503 11 C 0.000036 0.002292 0.000486 -0.000654 0.004918 0.001000 12 H -0.000026 0.000293 0.000399 -0.000176 0.000549 -0.003141 13 H -0.000072 -0.000447 -0.000358 0.000039 -0.000012 0.001540 14 H 0.000056 0.000236 0.000074 -0.000030 0.001686 0.000546 15 C -0.006997 0.044901 0.012883 -0.009499 0.114514 -0.079991 16 H -0.003729 0.003832 0.001769 -0.001946 -0.002976 -0.013889 17 H -0.000096 -0.002394 0.000068 0.000555 -0.005219 0.002349 18 H 0.000469 0.003135 0.000244 -0.000229 0.011987 0.000750 19 O -0.009486 -0.024364 0.008427 -0.001515 0.043227 0.024429 20 O 0.011404 -0.003496 -0.009328 0.002053 -0.016899 -0.002146 21 O -0.000258 0.001118 0.001228 -0.000228 0.004150 -0.000082 22 H 0.000069 0.001949 -0.000048 0.000042 -0.003955 0.000013 7 8 9 10 11 12 1 H 0.000523 0.001323 -0.003782 0.000121 0.000036 -0.000026 2 C 0.001801 -0.007382 -0.007629 0.004595 0.002292 0.000293 3 H 0.000959 -0.003983 0.002597 0.002920 0.000486 0.000399 4 H -0.000051 0.002214 -0.001318 -0.000703 -0.000654 -0.000176 5 C 0.003053 -0.088663 -0.009031 -0.004201 0.004918 0.000549 6 C -0.004289 0.042677 -0.031838 0.001503 0.001000 -0.003141 7 H 0.009076 -0.011691 -0.010441 0.002649 0.006340 0.003327 8 H -0.011691 0.055632 0.023666 -0.005436 -0.009284 -0.003379 9 C -0.010441 0.023666 0.051230 -0.011272 -0.011088 -0.001362 10 H 0.002649 -0.005436 -0.011272 0.005787 0.004250 0.003231 11 C 0.006340 -0.009284 -0.011088 0.004250 0.005468 -0.000024 12 H 0.003327 -0.003379 -0.001362 0.003231 -0.000024 0.004212 13 H -0.002269 0.003766 0.003646 -0.005551 -0.003513 -0.006773 14 H 0.001976 -0.004372 -0.004488 0.001715 0.001444 0.002699 15 C -0.002814 0.000833 0.008778 -0.002426 -0.001118 -0.000118 16 H -0.001227 -0.001692 0.001659 -0.000236 0.000050 -0.000016 17 H 0.000606 -0.000373 -0.000448 0.000107 -0.000030 0.000042 18 H 0.000967 0.002062 0.000319 -0.000114 -0.000161 0.000010 19 O 0.001996 0.006744 0.009081 0.005255 0.000009 0.000137 20 O -0.000939 -0.000927 -0.004248 -0.000255 -0.000047 -0.000063 21 O 0.000663 -0.003031 -0.004689 0.001220 0.000201 0.000531 22 H -0.000165 0.003591 0.002463 -0.002583 -0.000958 -0.000314 13 14 15 16 17 18 1 H -0.000072 0.000056 -0.006997 -0.003729 -0.000096 0.000469 2 C -0.000447 0.000236 0.044901 0.003832 -0.002394 0.003135 3 H -0.000358 0.000074 0.012883 0.001769 0.000068 0.000244 4 H 0.000039 -0.000030 -0.009499 -0.001946 0.000555 -0.000229 5 C -0.000012 0.001686 0.114514 -0.002976 -0.005219 0.011987 6 C 0.001540 0.000546 -0.079991 -0.013889 0.002349 0.000750 7 H -0.002269 0.001976 -0.002814 -0.001227 0.000606 0.000967 8 H 0.003766 -0.004372 0.000833 -0.001692 -0.000373 0.002062 9 C 0.003646 -0.004488 0.008778 0.001659 -0.000448 0.000319 10 H -0.005551 0.001715 -0.002426 -0.000236 0.000107 -0.000114 11 C -0.003513 0.001444 -0.001118 0.000050 -0.000030 -0.000161 12 H -0.006773 0.002699 -0.000118 -0.000016 0.000042 0.000010 13 H 0.015789 -0.004785 0.000151 0.000068 -0.000053 -0.000046 14 H -0.004785 0.002967 -0.000243 -0.000054 0.000036 0.000033 15 C 0.000151 -0.000243 -0.041500 0.010502 0.006319 -0.016485 16 H 0.000068 -0.000054 0.010502 0.008220 -0.000995 -0.001716 17 H -0.000053 0.000036 0.006319 -0.000995 0.000147 -0.000254 18 H -0.000046 0.000033 -0.016485 -0.001716 -0.000254 0.001158 19 O -0.000241 0.000090 -0.053045 -0.007491 0.000909 0.000515 20 O 0.000024 -0.000011 0.013569 0.008138 0.000257 -0.002918 21 O -0.002343 0.001070 -0.000778 0.000040 0.000055 -0.000183 22 H 0.001100 -0.000511 -0.001107 0.000036 -0.000046 -0.000170 19 20 21 22 1 H -0.009486 0.011404 -0.000258 0.000069 2 C -0.024364 -0.003496 0.001118 0.001949 3 H 0.008427 -0.009328 0.001228 -0.000048 4 H -0.001515 0.002053 -0.000228 0.000042 5 C 0.043227 -0.016899 0.004150 -0.003955 6 C 0.024429 -0.002146 -0.000082 0.000013 7 H 0.001996 -0.000939 0.000663 -0.000165 8 H 0.006744 -0.000927 -0.003031 0.003591 9 C 0.009081 -0.004248 -0.004689 0.002463 10 H 0.005255 -0.000255 0.001220 -0.002583 11 C 0.000009 -0.000047 0.000201 -0.000958 12 H 0.000137 -0.000063 0.000531 -0.000314 13 H -0.000241 0.000024 -0.002343 0.001100 14 H 0.000090 -0.000011 0.001070 -0.000511 15 C -0.053045 0.013569 -0.000778 -0.001107 16 H -0.007491 0.008138 0.000040 0.000036 17 H 0.000909 0.000257 0.000055 -0.000046 18 H 0.000515 -0.002918 -0.000183 -0.000170 19 O 0.439596 -0.165687 0.001730 -0.001443 20 O -0.165687 0.890340 -0.000133 0.000882 21 O 0.001730 -0.000133 0.004135 -0.001804 22 H -0.001443 0.000882 -0.001804 0.002648 Mulliken charges and spin densities: 1 2 1 H 0.242648 -0.000076 2 C -1.383314 0.000853 3 H 0.306593 -0.000049 4 H 0.273521 0.000658 5 C 2.118089 -0.015114 6 C -0.710208 0.013214 7 H 0.343817 0.000052 8 H 0.349711 0.002294 9 C 0.709519 0.001806 10 H 0.272851 0.000577 11 C -1.183234 -0.000384 12 H 0.256955 0.000037 13 H 0.263263 -0.000339 14 H 0.254206 0.000135 15 C -1.507795 -0.003671 16 H 0.294221 -0.001652 17 H 0.248347 0.001541 18 H 0.213306 -0.000626 19 O -0.238528 0.278871 20 O -0.464184 0.719572 21 O -0.816340 0.002613 22 H 0.156553 -0.000312 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.560551 0.001386 5 C 2.118089 -0.015114 6 C -0.016680 0.015560 9 C 0.982370 0.002383 11 C -0.408809 -0.000551 15 C -0.751921 -0.004408 19 O -0.238528 0.278871 20 O -0.464184 0.719572 21 O -0.659787 0.002300 Electronic spatial extent (au): = 1408.9659 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2634 Y= -3.5024 Z= 0.6067 Tot= 3.5643 Quadrupole moment (field-independent basis, Debye-Ang): XX= -61.2785 YY= -58.4708 ZZ= -54.6364 XY= 0.1511 XZ= 0.8754 YZ= 0.7502 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.1499 YY= -0.3422 ZZ= 3.4922 XY= 0.1511 XZ= 0.8754 YZ= 0.7502 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.2315 YYY= 5.7951 ZZZ= -2.2993 XYY= -4.0271 XXY= -12.5093 XXZ= 1.7658 XZZ= -3.8611 YZZ= 4.1820 YYZ= 1.3425 XYZ= 0.6811 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1179.7543 YYYY= -392.5642 ZZZZ= -245.4027 XXXY= -2.3669 XXXZ= 6.0640 YYYX= -7.1331 YYYZ= -5.3657 ZZZX= 0.4969 ZZZY= 0.6438 XXYY= -291.7469 XXZZ= -234.1276 YYZZ= -110.8415 XXYZ= 2.9275 YYXZ= 1.7450 ZZXY= -3.5259 N-N= 5.083402684998D+02 E-N=-2.096574199759D+03 KE= 4.593253932857D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) -0.00006 -0.26807 -0.09565 -0.08942 2 C(13) 0.00284 3.19297 1.13933 1.06506 3 H(1) -0.00025 -1.12991 -0.40318 -0.37690 4 H(1) -0.00040 -1.79026 -0.63881 -0.59717 5 C(13) -0.00889 -9.99349 -3.56593 -3.33347 6 C(13) -0.00077 -0.86242 -0.30773 -0.28767 7 H(1) -0.00040 -1.80811 -0.64518 -0.60312 8 H(1) -0.00006 -0.28122 -0.10035 -0.09381 9 C(13) -0.00014 -0.15771 -0.05627 -0.05261 10 H(1) 0.00000 0.01107 0.00395 0.00369 11 C(13) -0.00006 -0.06423 -0.02292 -0.02142 12 H(1) 0.00000 0.01246 0.00445 0.00416 13 H(1) 0.00000 0.00978 0.00349 0.00326 14 H(1) 0.00000 0.01774 0.00633 0.00592 15 C(13) 0.00308 3.46680 1.23704 1.15640 16 H(1) -0.00012 -0.51692 -0.18445 -0.17243 17 H(1) -0.00036 -1.63150 -0.58216 -0.54421 18 H(1) -0.00023 -1.00995 -0.36038 -0.33688 19 O(17) 0.03973 -24.08128 -8.59280 -8.03265 20 O(17) 0.03966 -24.04034 -8.57819 -8.01899 21 O(17) -0.00055 0.33136 0.11824 0.11053 22 H(1) -0.00007 -0.32087 -0.11449 -0.10703 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.005890 0.004269 0.001621 2 Atom -0.008508 -0.002045 0.010553 3 Atom -0.002679 -0.002189 0.004869 4 Atom -0.002746 0.003763 -0.001017 5 Atom -0.004907 0.011956 -0.007049 6 Atom 0.001867 0.002053 -0.003920 7 Atom 0.000383 0.001861 -0.002244 8 Atom 0.002473 -0.000316 -0.002157 9 Atom 0.005250 -0.002244 -0.003006 10 Atom 0.003354 -0.001964 -0.001390 11 Atom 0.001792 -0.000704 -0.001088 12 Atom 0.001005 -0.000217 -0.000787 13 Atom 0.001454 -0.000698 -0.000757 14 Atom 0.001480 -0.000639 -0.000841 15 Atom 0.002846 0.008439 -0.011285 16 Atom -0.003936 0.011627 -0.007691 17 Atom -0.002831 0.006260 -0.003429 18 Atom -0.005273 0.004007 0.001267 19 Atom -0.631281 -0.649324 1.280605 20 Atom -1.129288 -1.306310 2.435598 21 Atom 0.010754 -0.006859 -0.003895 22 Atom 0.014107 -0.005981 -0.008126 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000412 -0.001320 -0.011019 2 Atom -0.001139 -0.007308 -0.013582 3 Atom -0.002911 0.005370 -0.005539 4 Atom -0.002138 0.000613 -0.003768 5 Atom -0.007127 0.000974 -0.002656 6 Atom -0.007002 -0.000718 0.000789 7 Atom -0.003539 -0.000077 0.000257 8 Atom -0.005204 -0.003710 0.003039 9 Atom -0.002994 0.000886 -0.000356 10 Atom -0.002236 0.002826 -0.001107 11 Atom -0.001083 0.000070 -0.000035 12 Atom -0.001054 0.000172 -0.000105 13 Atom -0.000459 0.000219 -0.000044 14 Atom -0.000884 -0.000485 0.000190 15 Atom 0.010530 0.006856 0.008466 16 Atom 0.006160 0.000751 0.004327 17 Atom -0.000362 0.000270 0.000948 18 Atom 0.000122 0.000112 0.007440 19 Atom 0.147317 0.672540 0.464461 20 Atom 0.298546 1.271513 0.880980 21 Atom 0.002112 -0.006696 -0.000210 22 Atom 0.006712 -0.000784 -0.000181 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0084 -4.463 -1.592 -1.489 0.2837 0.6250 0.7272 1 H(1) Bbb -0.0057 -3.067 -1.094 -1.023 0.9571 -0.2314 -0.1746 Bcc 0.0141 7.530 2.687 2.512 0.0591 0.7455 -0.6639 Baa -0.0150 -2.013 -0.718 -0.671 0.6548 0.5736 0.4922 2 C(13) Bbb -0.0053 -0.714 -0.255 -0.238 0.7306 -0.6473 -0.2175 Bcc 0.0203 2.727 0.973 0.910 -0.1938 -0.5020 0.8429 Baa -0.0055 -2.920 -1.042 -0.974 0.9038 0.0989 -0.4164 3 H(1) Bbb -0.0052 -2.788 -0.995 -0.930 0.1030 0.8941 0.4359 Bcc 0.0107 5.708 2.037 1.904 0.4154 -0.4368 0.7979 Baa -0.0037 -1.955 -0.698 -0.652 0.7481 0.4586 0.4796 4 H(1) Bbb -0.0027 -1.435 -0.512 -0.479 -0.6216 0.2311 0.7485 Bcc 0.0064 3.390 1.210 1.131 -0.2324 0.8580 -0.4580 Baa -0.0075 -1.009 -0.360 -0.336 0.9396 0.3421 -0.0134 5 C(13) Bbb -0.0074 -0.995 -0.355 -0.332 -0.0311 0.1245 0.9917 Bcc 0.0149 2.003 0.715 0.668 -0.3409 0.9314 -0.1277 Baa -0.0050 -0.677 -0.242 -0.226 0.7090 0.7040 -0.0416 6 C(13) Bbb -0.0040 -0.538 -0.192 -0.179 0.0871 -0.0290 0.9958 Bcc 0.0091 1.214 0.433 0.405 -0.6998 0.7096 0.0819 Baa -0.0025 -1.350 -0.482 -0.450 0.7212 0.6012 -0.3441 7 H(1) Bbb -0.0022 -1.182 -0.422 -0.394 0.2883 0.1912 0.9383 Bcc 0.0047 2.532 0.904 0.845 -0.6299 0.7759 0.0354 Baa -0.0044 -2.369 -0.845 -0.790 0.2244 0.7455 -0.6276 8 H(1) Bbb -0.0042 -2.220 -0.792 -0.741 0.6548 0.3617 0.6637 Bcc 0.0086 4.590 1.638 1.531 0.7217 -0.5599 -0.4070 Baa -0.0033 -0.443 -0.158 -0.148 0.3038 0.9296 0.2088 9 C(13) Bbb -0.0031 -0.415 -0.148 -0.138 -0.1626 -0.1653 0.9727 Bcc 0.0064 0.858 0.306 0.286 0.9388 -0.3295 0.1009 Baa -0.0028 -1.507 -0.538 -0.503 0.0769 0.8568 0.5099 10 H(1) Bbb -0.0027 -1.431 -0.510 -0.477 -0.5067 -0.4069 0.7601 Bcc 0.0055 2.937 1.048 0.980 0.8587 -0.3168 0.4028 Baa -0.0011 -0.149 -0.053 -0.050 0.3193 0.8791 0.3539 11 C(13) Bbb -0.0011 -0.146 -0.052 -0.049 -0.1446 -0.3239 0.9350 Bcc 0.0022 0.295 0.105 0.098 0.9366 -0.3497 0.0237 Baa -0.0008 -0.440 -0.157 -0.147 0.4665 0.8503 0.2436 12 H(1) Bbb -0.0008 -0.428 -0.153 -0.143 -0.1920 -0.1716 0.9663 Bcc 0.0016 0.869 0.310 0.290 0.8634 -0.4975 0.0832 Baa -0.0008 -0.422 -0.151 -0.141 0.2065 0.9759 -0.0706 13 H(1) Bbb -0.0008 -0.415 -0.148 -0.138 -0.0792 0.0886 0.9929 Bcc 0.0016 0.838 0.299 0.279 0.9752 -0.1995 0.0956 Baa -0.0010 -0.515 -0.184 -0.172 0.2259 0.8678 -0.4426 14 H(1) Bbb -0.0009 -0.498 -0.178 -0.166 0.3105 0.3665 0.8771 Bcc 0.0019 1.013 0.362 0.338 0.9233 -0.3355 -0.1867 Baa -0.0150 -2.019 -0.721 -0.674 -0.2195 -0.2422 0.9451 15 C(13) Bbb -0.0052 -0.704 -0.251 -0.235 0.7852 -0.6188 0.0238 Bcc 0.0203 2.723 0.972 0.908 0.5791 0.7472 0.3260 Baa -0.0087 -4.652 -1.660 -1.552 0.1820 -0.2569 0.9491 16 H(1) Bbb -0.0059 -3.145 -1.122 -1.049 0.9310 -0.2655 -0.2504 Bcc 0.0146 7.797 2.782 2.601 0.3163 0.9293 0.1909 Baa -0.0036 -1.940 -0.692 -0.647 -0.3567 -0.1020 0.9286 17 H(1) Bbb -0.0027 -1.455 -0.519 -0.485 0.9335 -0.0002 0.3585 Bcc 0.0064 3.396 1.212 1.133 -0.0364 0.9948 0.0953 Baa -0.0053 -2.815 -1.004 -0.939 0.9997 0.0060 -0.0239 18 H(1) Bbb -0.0049 -2.630 -0.938 -0.877 0.0222 -0.6399 0.7681 Bcc 0.0102 5.444 1.943 1.816 0.0107 0.7684 0.6399 Baa -0.8442 61.083 21.796 20.375 0.9536 -0.0031 -0.3012 19 O(17) Bbb -0.7549 54.626 19.492 18.221 -0.0609 0.9773 -0.2029 Bcc 1.5991 -115.708 -41.288 -38.596 0.2949 0.2118 0.9317 Baa -1.5427 111.626 39.831 37.234 0.9048 -0.3722 -0.2068 20 O(17) Bbb -1.4989 108.461 38.702 36.179 0.3033 0.9043 -0.3005 Bcc 3.0416 -220.087 -78.533 -73.413 0.2988 0.2092 0.9311 Baa -0.0074 0.536 0.191 0.179 -0.2677 0.8471 -0.4590 21 O(17) Bbb -0.0061 0.445 0.159 0.148 0.2570 0.5219 0.8133 Bcc 0.0136 -0.981 -0.350 -0.327 0.9286 0.0997 -0.3575 Baa -0.0082 -4.360 -1.556 -1.454 0.1261 -0.3086 0.9428 22 H(1) Bbb -0.0080 -4.267 -1.523 -1.423 -0.2633 0.9059 0.3317 Bcc 0.0162 8.628 3.079 2.878 0.9564 0.2901 -0.0330 --------------------------------------------------------------------------------- 1\1\GINC-NODE222\FOpt\UwB97XD\Aug-CC-pVTZ\C6H13O3(2)\ROOT\09-Mar-2018\ 0\\# opt freq int=ultrafine wb97xd/aug-cc-pvtz\\Titel\\0,2\H,-2.206512 7565,-0.5786027631,1.6406730593\C,-1.1581964353,-0.7595013592,1.413330 0569\H,-0.5509709806,-0.1462318595,2.0764024796\H,-0.9345215332,-1.807 5740558,1.6105252826\C,-0.877503279,-0.4512025598,-0.047522873\C,0.573 1496577,-0.7035508198,-0.46134398\H,0.7390773162,-1.776940362,-0.34664 59294\H,0.6836309865,-0.477148018,-1.524871009\C,1.6737609643,0.043167 2394,0.2953992274\H,1.496824423,-0.0448688523,1.3743309423\C,3.0359270 112,-0.5502287679,-0.010536471\H,3.0977770195,-1.5813940385,0.33751674 15\H,3.812104625,0.0314325398,0.4837624913\H,3.2251723289,-0.529078424 6,-1.0845953943\C,-1.8369885492,-1.1827286444,-0.9702551755\H,-2.86663 05591,-0.9287390003,-0.7268221333\H,-1.7066304147,-2.2578004295,-0.849 9555153\H,-1.6447008649,-0.9249795538,-2.0111533269\O,-1.0666624157,1. 0055137408,-0.2554951247\O,-2.2603814225,1.4240914147,0.0350913231\O,1 .7390080659,1.4119802357,-0.0624187753\H,0.8543888123,1.7820703383,-0. 0456848964\\Version=EM64L-G09RevD.01\State=2-A\HF=-462.0512672\S2=0.75 4564\S2-1=0.\S2A=0.750014\RMSD=3.698e-09\RMSF=7.182e-06\Dipole=-0.1201 257,-1.3870151,0.1680825\Quadrupole=-2.362706,-0.3043044,2.6670104,0.0 921869,0.5675651,0.4096784\PG=C01 [X(C6H13O3)]\\@ PENOTUS DIED A HUNDRED YEARS OLD WANTING BUT TWO... AND HE USED TO SAY BEFORE HE DIED, HAVING SPENT HIS WHOLE LIFE IN VAINLY SEARCHING AFTER THE PHILOSOPHER'S STONE, THAT IF HE HAD A MORTAL ENEMY HE DID NOT DARE TO ENCOUNTER OPENLY, HE WOULD ADVISE HIM ABOVE ALL THINGS TO GIVE HIMSELF UP TO THE STUDY AND PRACTICE OF ALCHEMY. -- NICOLAS LEMERY, M.D. "A COURSE OF CHYMISTRY", WALTER KETTILBY, LONDON, 1686 Job cpu time: 7 days 0 hours 34 minutes 33.6 seconds. File lengths (MBytes): RWF= 539 Int= 0 D2E= 0 Chk= 44 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 9 00:20:22 2018. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/Aug-CC-pVTZ Fr eq ---------------------------------------------------------------------- 1/10=4,29=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; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "c5t-oh-avtz-r13.chk" ----- Titel ----- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. H,0,-2.2065127565,-0.5786027631,1.6406730593 C,0,-1.1581964353,-0.7595013592,1.4133300569 H,0,-0.5509709806,-0.1462318595,2.0764024796 H,0,-0.9345215332,-1.8075740558,1.6105252826 C,0,-0.877503279,-0.4512025598,-0.047522873 C,0,0.5731496577,-0.7035508198,-0.46134398 H,0,0.7390773162,-1.776940362,-0.3466459294 H,0,0.6836309865,-0.477148018,-1.524871009 C,0,1.6737609643,0.0431672394,0.2953992274 H,0,1.496824423,-0.0448688523,1.3743309423 C,0,3.0359270112,-0.5502287679,-0.010536471 H,0,3.0977770195,-1.5813940385,0.3375167415 H,0,3.812104625,0.0314325398,0.4837624913 H,0,3.2251723289,-0.5290784246,-1.0845953943 C,0,-1.8369885492,-1.1827286444,-0.9702551755 H,0,-2.8666305591,-0.9287390003,-0.7268221333 H,0,-1.7066304147,-2.2578004295,-0.8499555153 H,0,-1.6447008649,-0.9249795538,-2.0111533269 O,0,-1.0666624157,1.0055137408,-0.2554951247 O,0,-2.2603814225,1.4240914147,0.0350913231 O,0,1.7390080659,1.4119802357,-0.0624187753 H,0,0.8543888123,1.7820703383,-0.0456848964 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0878 calculate D2E/DX2 analytically ! ! R2 R(2,3) 1.0883 calculate D2E/DX2 analytically ! ! R3 R(2,4) 1.0897 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.5192 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.5295 calculate D2E/DX2 analytically ! ! R6 R(5,15) 1.5189 calculate D2E/DX2 analytically ! ! R7 R(5,19) 1.4836 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0922 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.093 calculate D2E/DX2 analytically ! ! R10 R(6,9) 1.5302 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.0969 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.517 calculate D2E/DX2 analytically ! ! R13 R(9,21) 1.4163 calculate D2E/DX2 analytically ! ! R14 R(11,12) 1.0901 calculate D2E/DX2 analytically ! ! R15 R(11,13) 1.0886 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.0908 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.0881 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.0896 calculate D2E/DX2 analytically ! ! R19 R(15,18) 1.0894 calculate D2E/DX2 analytically ! ! R20 R(19,20) 1.2979 calculate D2E/DX2 analytically ! ! R21 R(21,22) 0.9591 calculate D2E/DX2 analytically ! ! A1 A(1,2,3) 108.4598 calculate D2E/DX2 analytically ! ! A2 A(1,2,4) 108.6592 calculate D2E/DX2 analytically ! ! A3 A(1,2,5) 110.1983 calculate D2E/DX2 analytically ! ! A4 A(3,2,4) 108.4936 calculate D2E/DX2 analytically ! ! A5 A(3,2,5) 111.618 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 109.3467 calculate D2E/DX2 analytically ! ! A7 A(2,5,6) 113.6991 calculate D2E/DX2 analytically ! ! A8 A(2,5,15) 111.6978 calculate D2E/DX2 analytically ! ! A9 A(2,5,19) 108.0894 calculate D2E/DX2 analytically ! ! A10 A(6,5,15) 110.8119 calculate D2E/DX2 analytically ! ! A11 A(6,5,19) 104.1819 calculate D2E/DX2 analytically ! ! A12 A(15,5,19) 107.8894 calculate D2E/DX2 analytically ! ! A13 A(5,6,7) 106.1308 calculate D2E/DX2 analytically ! ! A14 A(5,6,8) 108.9641 calculate D2E/DX2 analytically ! ! A15 A(5,6,9) 117.8957 calculate D2E/DX2 analytically ! ! A16 A(7,6,8) 106.8829 calculate D2E/DX2 analytically ! ! A17 A(7,6,9) 108.5649 calculate D2E/DX2 analytically ! ! A18 A(8,6,9) 107.9042 calculate D2E/DX2 analytically ! ! A19 A(6,9,10) 109.3447 calculate D2E/DX2 analytically ! ! A20 A(6,9,11) 110.8076 calculate D2E/DX2 analytically ! ! A21 A(6,9,21) 112.3219 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 108.1693 calculate D2E/DX2 analytically ! ! A23 A(10,9,21) 109.4817 calculate D2E/DX2 analytically ! ! A24 A(11,9,21) 106.6027 calculate D2E/DX2 analytically ! ! A25 A(9,11,12) 110.8907 calculate D2E/DX2 analytically ! ! A26 A(9,11,13) 109.8555 calculate D2E/DX2 analytically ! ! A27 A(9,11,14) 110.2905 calculate D2E/DX2 analytically ! ! A28 A(12,11,13) 108.6629 calculate D2E/DX2 analytically ! ! A29 A(12,11,14) 108.8376 calculate D2E/DX2 analytically ! ! A30 A(13,11,14) 108.2418 calculate D2E/DX2 analytically ! ! A31 A(5,15,16) 110.452 calculate D2E/DX2 analytically ! ! A32 A(5,15,17) 109.4227 calculate D2E/DX2 analytically ! ! A33 A(5,15,18) 110.7924 calculate D2E/DX2 analytically ! ! A34 A(16,15,17) 108.5919 calculate D2E/DX2 analytically ! ! A35 A(16,15,18) 108.999 calculate D2E/DX2 analytically ! ! A36 A(17,15,18) 108.5301 calculate D2E/DX2 analytically ! ! A37 A(5,19,20) 113.7367 calculate D2E/DX2 analytically ! ! A38 A(9,21,22) 109.0289 calculate D2E/DX2 analytically ! ! D1 D(1,2,5,6) -178.9429 calculate D2E/DX2 analytically ! ! D2 D(1,2,5,15) -52.6244 calculate D2E/DX2 analytically ! ! D3 D(1,2,5,19) 65.9154 calculate D2E/DX2 analytically ! ! D4 D(3,2,5,6) 60.4793 calculate D2E/DX2 analytically ! ! D5 D(3,2,5,15) -173.2022 calculate D2E/DX2 analytically ! ! D6 D(3,2,5,19) -54.6624 calculate D2E/DX2 analytically ! ! D7 D(4,2,5,6) -59.571 calculate D2E/DX2 analytically ! ! D8 D(4,2,5,15) 66.7475 calculate D2E/DX2 analytically ! ! D9 D(4,2,5,19) -174.7127 calculate D2E/DX2 analytically ! ! D10 D(2,5,6,7) 64.1137 calculate D2E/DX2 analytically ! ! D11 D(2,5,6,8) 178.8884 calculate D2E/DX2 analytically ! ! D12 D(2,5,6,9) -57.764 calculate D2E/DX2 analytically ! ! D13 D(15,5,6,7) -62.6696 calculate D2E/DX2 analytically ! ! D14 D(15,5,6,8) 52.1051 calculate D2E/DX2 analytically ! ! D15 D(15,5,6,9) 175.4527 calculate D2E/DX2 analytically ! ! D16 D(19,5,6,7) -178.4552 calculate D2E/DX2 analytically ! ! D17 D(19,5,6,8) -63.6805 calculate D2E/DX2 analytically ! ! D18 D(19,5,6,9) 59.6671 calculate D2E/DX2 analytically ! ! D19 D(2,5,15,16) 57.1851 calculate D2E/DX2 analytically ! ! D20 D(2,5,15,17) -62.3069 calculate D2E/DX2 analytically ! ! D21 D(2,5,15,18) 178.0666 calculate D2E/DX2 analytically ! ! D22 D(6,5,15,16) -174.9339 calculate D2E/DX2 analytically ! ! D23 D(6,5,15,17) 65.5741 calculate D2E/DX2 analytically ! ! D24 D(6,5,15,18) -54.0524 calculate D2E/DX2 analytically ! ! D25 D(19,5,15,16) -61.4738 calculate D2E/DX2 analytically ! ! D26 D(19,5,15,17) 179.0342 calculate D2E/DX2 analytically ! ! D27 D(19,5,15,18) 59.4077 calculate D2E/DX2 analytically ! ! D28 D(2,5,19,20) -59.2612 calculate D2E/DX2 analytically ! ! D29 D(6,5,19,20) 179.4958 calculate D2E/DX2 analytically ! ! D30 D(15,5,19,20) 61.6782 calculate D2E/DX2 analytically ! ! D31 D(5,6,9,10) 47.7334 calculate D2E/DX2 analytically ! ! D32 D(5,6,9,11) 166.8741 calculate D2E/DX2 analytically ! ! D33 D(5,6,9,21) -74.018 calculate D2E/DX2 analytically ! ! D34 D(7,6,9,10) -72.8911 calculate D2E/DX2 analytically ! ! D35 D(7,6,9,11) 46.2496 calculate D2E/DX2 analytically ! ! D36 D(7,6,9,21) 165.3575 calculate D2E/DX2 analytically ! ! D37 D(8,6,9,10) 171.6125 calculate D2E/DX2 analytically ! ! D38 D(8,6,9,11) -69.2469 calculate D2E/DX2 analytically ! ! D39 D(8,6,9,21) 49.861 calculate D2E/DX2 analytically ! ! D40 D(6,9,11,12) -63.5081 calculate D2E/DX2 analytically ! ! D41 D(6,9,11,13) 176.3599 calculate D2E/DX2 analytically ! ! D42 D(6,9,11,14) 57.1282 calculate D2E/DX2 analytically ! ! D43 D(10,9,11,12) 56.3383 calculate D2E/DX2 analytically ! ! D44 D(10,9,11,13) -63.7937 calculate D2E/DX2 analytically ! ! D45 D(10,9,11,14) 176.9746 calculate D2E/DX2 analytically ! ! D46 D(21,9,11,12) 173.9924 calculate D2E/DX2 analytically ! ! D47 D(21,9,11,13) 53.8604 calculate D2E/DX2 analytically ! ! D48 D(21,9,11,14) -65.3714 calculate D2E/DX2 analytically ! ! D49 D(6,9,21,22) 47.5437 calculate D2E/DX2 analytically ! ! D50 D(10,9,21,22) -74.1296 calculate D2E/DX2 analytically ! ! D51 D(11,9,21,22) 169.0862 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. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.206513 -0.578603 1.640673 2 6 0 -1.158196 -0.759501 1.413330 3 1 0 -0.550971 -0.146232 2.076402 4 1 0 -0.934522 -1.807574 1.610525 5 6 0 -0.877503 -0.451203 -0.047523 6 6 0 0.573150 -0.703551 -0.461344 7 1 0 0.739077 -1.776940 -0.346646 8 1 0 0.683631 -0.477148 -1.524871 9 6 0 1.673761 0.043167 0.295399 10 1 0 1.496824 -0.044869 1.374331 11 6 0 3.035927 -0.550229 -0.010536 12 1 0 3.097777 -1.581394 0.337517 13 1 0 3.812105 0.031433 0.483762 14 1 0 3.225172 -0.529078 -1.084595 15 6 0 -1.836989 -1.182729 -0.970255 16 1 0 -2.866631 -0.928739 -0.726822 17 1 0 -1.706630 -2.257800 -0.849956 18 1 0 -1.644701 -0.924980 -2.011153 19 8 0 -1.066662 1.005514 -0.255495 20 8 0 -2.260381 1.424091 0.035091 21 8 0 1.739008 1.411980 -0.062419 22 1 0 0.854389 1.782070 -0.045685 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.087831 0.000000 3 H 1.765679 1.088342 0.000000 4 H 1.768966 1.089666 1.767544 0.000000 5 C 2.152325 1.519187 2.170412 2.142923 0.000000 6 C 3.487207 2.552468 2.830973 2.790086 1.529484 7 H 3.749927 2.780709 3.192898 2.575343 2.111963 8 H 4.287644 3.479235 3.821376 3.770830 2.149505 9 C 4.153659 3.148655 2.856095 3.458025 2.621249 10 H 3.751069 2.749792 2.167174 3.012368 2.797178 11 C 5.496405 4.434170 4.169456 4.469141 3.914858 12 H 5.553314 4.466116 4.289146 4.234518 4.150716 13 H 6.159086 5.117965 4.648064 5.213636 4.744220 14 H 6.077232 5.050411 4.939407 5.118719 4.232438 15 C 2.705266 2.514231 3.465586 2.804515 1.518940 16 H 2.482616 2.743654 3.719229 3.157307 2.155485 17 H 3.045130 2.769141 3.789174 2.617789 2.143629 18 H 3.710990 3.462825 4.302419 3.794718 2.160764 19 O 2.721055 2.430768 2.651453 3.378307 1.483596 20 O 2.567407 2.807567 3.091108 3.831913 2.331503 21 O 4.736040 3.909854 3.499512 4.506887 3.212134 22 H 4.217309 3.555111 3.193218 4.339214 2.826121 6 7 8 9 10 6 C 0.000000 7 H 1.092178 0.000000 8 H 1.092957 1.755206 0.000000 9 C 1.530227 2.144446 2.136462 0.000000 10 H 2.157948 2.556563 3.041960 1.096882 0.000000 11 C 2.508387 2.625511 2.798544 1.516975 2.131216 12 H 2.789719 2.463693 3.242830 2.160739 2.449274 13 H 3.453152 3.661050 3.752414 2.146656 2.481825 14 H 2.729855 2.877915 2.579917 2.153771 3.044333 15 C 2.509456 2.716264 2.675624 3.928112 4.231562 16 H 3.457351 3.723588 3.666766 4.754439 4.922988 17 H 2.786415 2.542840 3.056073 4.246568 4.484043 18 H 2.714738 3.029657 2.420362 4.155681 4.701625 19 O 2.377448 3.318291 2.621665 2.956267 3.214203 20 O 3.578017 4.403303 3.836066 4.177582 4.250647 21 O 2.448232 3.354081 2.611780 1.416312 2.060415 22 H 2.535780 3.573574 2.705775 1.952305 2.401432 11 12 13 14 15 11 C 0.000000 12 H 1.090077 0.000000 13 H 1.088629 1.769989 0.000000 14 H 1.090809 1.773697 1.765902 0.000000 15 C 5.006638 5.120655 5.958239 5.105468 0.000000 16 H 5.957896 6.093680 6.855140 6.115373 1.088087 17 H 5.110017 4.994992 6.121750 5.231273 1.089608 18 H 5.104036 5.332750 6.075858 4.973018 1.089439 19 O 4.394494 4.938250 5.029682 4.632734 2.427486 20 O 5.652513 6.150956 6.246270 5.929576 2.825862 21 O 2.352648 3.311569 2.549893 2.649762 4.510480 22 H 3.193738 4.061099 3.477518 3.470066 4.109547 16 17 18 19 20 16 H 0.000000 17 H 1.768380 0.000000 18 H 1.772747 1.768793 0.000000 19 O 2.683909 3.378189 2.672689 0.000000 20 O 2.546343 3.827045 3.175581 1.297926 0.000000 21 O 5.208868 5.095089 4.550652 2.841528 4.000596 22 H 4.653861 4.850384 4.175720 2.082666 3.136314 21 22 21 O 0.000000 22 H 0.959061 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 1 0 -2.166980 -0.513880 1.708575 2 6 0 -1.121321 -0.696680 1.470759 3 1 0 -0.507963 -0.045988 2.091146 4 1 0 -0.883957 -1.731685 1.715293 5 6 0 -0.870500 -0.458809 -0.008576 6 6 0 0.574674 -0.718709 -0.436650 7 1 0 0.753031 -1.783596 -0.272159 8 1 0 0.663409 -0.544401 -1.511962 9 6 0 1.681744 0.074216 0.261389 10 1 0 1.525516 0.038284 1.346494 11 6 0 3.043723 -0.521717 -0.040420 12 1 0 3.121904 -1.533763 0.356970 13 1 0 3.823201 0.090507 0.409812 14 1 0 3.212992 -0.552236 -1.117583 15 6 0 -1.839671 -1.243566 -0.875780 16 1 0 -2.867070 -0.986807 -0.625863 17 1 0 -1.696756 -2.310166 -0.704942 18 1 0 -1.669034 -1.036115 -1.931585 19 8 0 -1.077496 0.984087 -0.284728 20 8 0 -2.269659 1.406133 0.007226 21 8 0 1.727194 1.424106 -0.164842 22 1 0 0.839502 1.786835 -0.149778 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5756064 1.0484343 0.9076925 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 508.3550508423 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 = 508.3402684998 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.81D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "c5t-oh-avtz-r13.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 = 0.7546 S= 0.5023 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) = -462.051267179 A.U. after 1 cycles NFock= 1 Conv=0.27D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, 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 0.10855504D+03 **** Warning!!: The largest beta MO coefficient is 0.11736500D+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= 6.83D+01 1.06D+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= 9.58D+00 4.23D-01. 66 vectors produced by pass 2 Test12= 7.16D-14 1.45D-09 XBig12= 6.51D-01 1.49D-01. 66 vectors produced by pass 3 Test12= 7.16D-14 1.45D-09 XBig12= 1.45D-02 1.68D-02. 66 vectors produced by pass 4 Test12= 7.16D-14 1.45D-09 XBig12= 1.91D-04 1.88D-03. 66 vectors produced by pass 5 Test12= 7.16D-14 1.45D-09 XBig12= 1.93D-06 1.18D-04. 66 vectors produced by pass 6 Test12= 7.16D-14 1.45D-09 XBig12= 1.83D-08 9.27D-06. 36 vectors produced by pass 7 Test12= 7.16D-14 1.45D-09 XBig12= 1.68D-10 7.95D-07. 3 vectors produced by pass 8 Test12= 7.16D-14 1.45D-09 XBig12= 1.46D-12 7.70D-08. 3 vectors produced by pass 9 Test12= 7.16D-14 1.45D-09 XBig12= 1.64D-14 7.22D-09. 3 vectors produced by pass 10 Test12= 7.16D-14 1.45D-09 XBig12= 4.40D-15 5.58D-09. 2 vectors produced by pass 11 Test12= 7.16D-14 1.45D-09 XBig12= 2.06D-15 3.23D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 509 with 69 vectors. Isotropic polarizability for W= 0.000000 88.85 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 -- -19.37850 -19.32945 -19.24486 -10.37286 -10.34275 Alpha occ. eigenvalues -- -10.29909 -10.29291 -10.29215 -10.27510 -1.31452 Alpha occ. eigenvalues -- -1.12482 -1.00326 -0.90235 -0.86834 -0.81444 Alpha occ. eigenvalues -- -0.79922 -0.69896 -0.68204 -0.62070 -0.61208 Alpha occ. eigenvalues -- -0.60243 -0.59482 -0.55075 -0.53094 -0.52070 Alpha occ. eigenvalues -- -0.50126 -0.49517 -0.48771 -0.47316 -0.46885 Alpha occ. eigenvalues -- -0.46102 -0.44250 -0.43811 -0.40725 -0.37405 Alpha occ. eigenvalues -- -0.37026 -0.35610 Alpha virt. eigenvalues -- 0.02636 0.03423 0.03564 0.04272 0.05186 Alpha virt. eigenvalues -- 0.05281 0.05789 0.06011 0.06406 0.07474 Alpha virt. eigenvalues -- 0.07774 0.07993 0.09706 0.10504 0.10871 Alpha virt. eigenvalues -- 0.10946 0.11188 0.11472 0.11748 0.12708 Alpha virt. eigenvalues -- 0.12789 0.13416 0.13696 0.14366 0.14443 Alpha virt. eigenvalues -- 0.14886 0.15180 0.15382 0.15766 0.16926 Alpha virt. eigenvalues -- 0.17475 0.17521 0.17874 0.18378 0.18647 Alpha virt. eigenvalues -- 0.19881 0.20038 0.20491 0.20977 0.21781 Alpha virt. eigenvalues -- 0.22364 0.22504 0.23569 0.23593 0.24025 Alpha virt. eigenvalues -- 0.24343 0.24595 0.24769 0.25133 0.26289 Alpha virt. eigenvalues -- 0.26887 0.27157 0.27964 0.28390 0.28805 Alpha virt. eigenvalues -- 0.29774 0.29913 0.30319 0.30524 0.31121 Alpha virt. eigenvalues -- 0.31561 0.32117 0.32596 0.33083 0.33715 Alpha virt. eigenvalues -- 0.34274 0.34547 0.34617 0.35293 0.35536 Alpha virt. eigenvalues -- 0.36086 0.36652 0.37010 0.37156 0.37948 Alpha virt. eigenvalues -- 0.38100 0.38539 0.39072 0.39186 0.40144 Alpha virt. eigenvalues -- 0.40578 0.40786 0.41250 0.41621 0.41862 Alpha virt. eigenvalues -- 0.42206 0.42514 0.43424 0.43554 0.43977 Alpha virt. eigenvalues -- 0.44446 0.44809 0.45401 0.45842 0.46135 Alpha virt. eigenvalues -- 0.46818 0.47075 0.48057 0.48441 0.48641 Alpha virt. eigenvalues -- 0.48854 0.49258 0.49537 0.50125 0.51083 Alpha virt. eigenvalues -- 0.51799 0.52036 0.52156 0.52773 0.53148 Alpha virt. eigenvalues -- 0.54095 0.54623 0.55291 0.56064 0.56561 Alpha virt. eigenvalues -- 0.57093 0.57711 0.57796 0.58444 0.59296 Alpha virt. eigenvalues -- 0.59854 0.60266 0.61004 0.61388 0.62346 Alpha virt. eigenvalues -- 0.63017 0.63393 0.63749 0.63827 0.64591 Alpha virt. eigenvalues -- 0.65498 0.65816 0.66851 0.67536 0.68457 Alpha virt. eigenvalues -- 0.68881 0.69471 0.69694 0.70759 0.72154 Alpha virt. eigenvalues -- 0.72696 0.72867 0.73889 0.74739 0.74952 Alpha virt. eigenvalues -- 0.75800 0.75960 0.76493 0.77041 0.78092 Alpha virt. eigenvalues -- 0.78576 0.79571 0.79905 0.80240 0.80946 Alpha virt. eigenvalues -- 0.81265 0.81390 0.82003 0.82793 0.83357 Alpha virt. eigenvalues -- 0.84073 0.84479 0.85248 0.85391 0.85949 Alpha virt. eigenvalues -- 0.86281 0.87941 0.88843 0.88888 0.89477 Alpha virt. eigenvalues -- 0.89752 0.90527 0.90986 0.91586 0.92446 Alpha virt. eigenvalues -- 0.92767 0.93545 0.93847 0.94160 0.94317 Alpha virt. eigenvalues -- 0.95077 0.95651 0.96191 0.97091 0.97536 Alpha virt. eigenvalues -- 0.98277 0.99312 0.99916 1.00463 1.01017 Alpha virt. eigenvalues -- 1.01843 1.02475 1.03355 1.03830 1.04697 Alpha virt. eigenvalues -- 1.05268 1.05762 1.05943 1.07312 1.07843 Alpha virt. eigenvalues -- 1.08612 1.08866 1.09447 1.10253 1.10873 Alpha virt. eigenvalues -- 1.11623 1.12162 1.12364 1.13127 1.14186 Alpha virt. eigenvalues -- 1.15027 1.15780 1.16107 1.16645 1.17398 Alpha virt. eigenvalues -- 1.18100 1.18212 1.18869 1.19770 1.19852 Alpha virt. eigenvalues -- 1.21589 1.21923 1.22157 1.22765 1.24572 Alpha virt. eigenvalues -- 1.25801 1.26017 1.27131 1.28207 1.28525 Alpha virt. eigenvalues -- 1.29152 1.29260 1.31395 1.31607 1.32843 Alpha virt. eigenvalues -- 1.33226 1.33542 1.34474 1.34535 1.36298 Alpha virt. eigenvalues -- 1.36418 1.37318 1.37875 1.38149 1.39045 Alpha virt. eigenvalues -- 1.40210 1.40974 1.40997 1.41509 1.43095 Alpha virt. eigenvalues -- 1.43417 1.44800 1.44830 1.45326 1.45606 Alpha virt. eigenvalues -- 1.46237 1.47305 1.47997 1.48893 1.49381 Alpha virt. eigenvalues -- 1.49649 1.50658 1.51717 1.52203 1.52992 Alpha virt. eigenvalues -- 1.53491 1.54970 1.55302 1.55858 1.57071 Alpha virt. eigenvalues -- 1.57692 1.57734 1.58374 1.58584 1.59437 Alpha virt. eigenvalues -- 1.59733 1.60974 1.61763 1.62170 1.62478 Alpha virt. eigenvalues -- 1.63439 1.64001 1.64551 1.65187 1.65472 Alpha virt. eigenvalues -- 1.67268 1.67675 1.68630 1.69423 1.69813 Alpha virt. eigenvalues -- 1.70651 1.71522 1.72013 1.72401 1.73048 Alpha virt. eigenvalues -- 1.74293 1.74702 1.75108 1.76393 1.76814 Alpha virt. eigenvalues -- 1.78006 1.78585 1.78872 1.79986 1.81013 Alpha virt. eigenvalues -- 1.81233 1.81770 1.83101 1.83436 1.84037 Alpha virt. eigenvalues -- 1.84994 1.86467 1.87125 1.87820 1.89030 Alpha virt. eigenvalues -- 1.89970 1.90437 1.91006 1.92632 1.93272 Alpha virt. eigenvalues -- 1.93977 1.94609 1.94907 1.95535 1.97184 Alpha virt. eigenvalues -- 1.98427 1.99817 2.00221 2.00425 2.01266 Alpha virt. eigenvalues -- 2.02307 2.03151 2.05021 2.05579 2.06975 Alpha virt. eigenvalues -- 2.07407 2.08420 2.09742 2.10608 2.10866 Alpha virt. eigenvalues -- 2.12135 2.13040 2.13935 2.14914 2.15638 Alpha virt. eigenvalues -- 2.16353 2.17887 2.18804 2.19567 2.20339 Alpha virt. eigenvalues -- 2.21519 2.22600 2.23162 2.24395 2.25566 Alpha virt. eigenvalues -- 2.27128 2.28210 2.29063 2.29195 2.30090 Alpha virt. eigenvalues -- 2.31510 2.31718 2.33783 2.34068 2.35463 Alpha virt. eigenvalues -- 2.36190 2.36690 2.39368 2.40540 2.40816 Alpha virt. eigenvalues -- 2.43081 2.44465 2.45782 2.47238 2.47923 Alpha virt. eigenvalues -- 2.50016 2.52936 2.53790 2.55671 2.56545 Alpha virt. eigenvalues -- 2.58694 2.59295 2.59532 2.60171 2.61470 Alpha virt. eigenvalues -- 2.62814 2.67097 2.67653 2.69504 2.71066 Alpha virt. eigenvalues -- 2.72111 2.73645 2.75275 2.79335 2.80007 Alpha virt. eigenvalues -- 2.82820 2.85177 2.85979 2.88733 2.92244 Alpha virt. eigenvalues -- 2.93165 2.95127 2.97142 2.98649 2.99486 Alpha virt. eigenvalues -- 3.02004 3.03993 3.06654 3.06770 3.09657 Alpha virt. eigenvalues -- 3.11182 3.12654 3.13287 3.20097 3.22182 Alpha virt. eigenvalues -- 3.24270 3.26136 3.26910 3.27111 3.28025 Alpha virt. eigenvalues -- 3.31647 3.31988 3.35255 3.36104 3.36865 Alpha virt. eigenvalues -- 3.37839 3.39249 3.40874 3.41257 3.42630 Alpha virt. eigenvalues -- 3.44949 3.45489 3.47533 3.47902 3.49796 Alpha virt. eigenvalues -- 3.50582 3.51681 3.52034 3.52716 3.54824 Alpha virt. eigenvalues -- 3.54901 3.56191 3.57449 3.57753 3.58052 Alpha virt. eigenvalues -- 3.58890 3.61036 3.61958 3.62597 3.63654 Alpha virt. eigenvalues -- 3.64135 3.66905 3.68083 3.68584 3.69213 Alpha virt. eigenvalues -- 3.70405 3.72228 3.73116 3.73709 3.74341 Alpha virt. eigenvalues -- 3.75238 3.76327 3.76971 3.78622 3.80520 Alpha virt. eigenvalues -- 3.82421 3.82654 3.83365 3.84333 3.85677 Alpha virt. eigenvalues -- 3.86296 3.87810 3.89087 3.89403 3.91267 Alpha virt. eigenvalues -- 3.92007 3.93520 3.94306 3.95310 3.96749 Alpha virt. eigenvalues -- 3.98378 3.99359 4.01156 4.02289 4.03515 Alpha virt. eigenvalues -- 4.03784 4.04568 4.05491 4.07163 4.07986 Alpha virt. eigenvalues -- 4.09158 4.09975 4.10637 4.11161 4.13036 Alpha virt. eigenvalues -- 4.14025 4.14292 4.16421 4.18130 4.19705 Alpha virt. eigenvalues -- 4.20339 4.22059 4.23729 4.25165 4.26490 Alpha virt. eigenvalues -- 4.27289 4.29347 4.30538 4.33555 4.34718 Alpha virt. eigenvalues -- 4.35198 4.36533 4.39130 4.40009 4.41714 Alpha virt. eigenvalues -- 4.42805 4.44431 4.45070 4.47238 4.48991 Alpha virt. eigenvalues -- 4.50415 4.51597 4.52969 4.53668 4.54345 Alpha virt. eigenvalues -- 4.56218 4.57109 4.58389 4.60116 4.60987 Alpha virt. eigenvalues -- 4.61886 4.62973 4.63402 4.65287 4.65716 Alpha virt. eigenvalues -- 4.67504 4.69130 4.70695 4.71708 4.73438 Alpha virt. eigenvalues -- 4.74839 4.75623 4.77806 4.78411 4.79679 Alpha virt. eigenvalues -- 4.81334 4.83829 4.85431 4.86781 4.88375 Alpha virt. eigenvalues -- 4.91029 4.91294 4.93465 4.95048 4.96335 Alpha virt. eigenvalues -- 4.97575 4.99476 5.00077 5.01550 5.02336 Alpha virt. eigenvalues -- 5.03793 5.04192 5.08251 5.10297 5.11027 Alpha virt. eigenvalues -- 5.12196 5.13828 5.14252 5.14867 5.17420 Alpha virt. eigenvalues -- 5.17836 5.18889 5.20445 5.21876 5.23387 Alpha virt. eigenvalues -- 5.25206 5.26140 5.27516 5.28360 5.29274 Alpha virt. eigenvalues -- 5.31373 5.32400 5.33984 5.35735 5.37428 Alpha virt. eigenvalues -- 5.37905 5.38971 5.40493 5.44151 5.47008 Alpha virt. eigenvalues -- 5.48292 5.51659 5.53988 5.55347 5.55827 Alpha virt. eigenvalues -- 5.56587 5.59652 5.60589 5.63001 5.66580 Alpha virt. eigenvalues -- 5.67067 5.70339 5.72966 5.77271 5.82230 Alpha virt. eigenvalues -- 5.83552 5.84606 5.87746 5.88573 5.89962 Alpha virt. eigenvalues -- 5.91708 5.93024 5.96275 5.97351 5.99492 Alpha virt. eigenvalues -- 6.01097 6.04220 6.04759 6.06307 6.11701 Alpha virt. eigenvalues -- 6.12607 6.15398 6.26517 6.28305 6.29602 Alpha virt. eigenvalues -- 6.33296 6.41126 6.46016 6.46922 6.48233 Alpha virt. eigenvalues -- 6.52331 6.56766 6.59357 6.60227 6.61821 Alpha virt. eigenvalues -- 6.63579 6.66397 6.66866 6.68113 6.70088 Alpha virt. eigenvalues -- 6.73460 6.75628 6.78501 6.83098 6.83892 Alpha virt. eigenvalues -- 6.87009 6.94910 7.00926 7.05536 7.06508 Alpha virt. eigenvalues -- 7.12462 7.15429 7.20518 7.22409 7.26373 Alpha virt. eigenvalues -- 7.32825 7.36792 7.39079 7.43416 7.47763 Alpha virt. eigenvalues -- 7.51086 7.74299 7.84959 7.98508 8.02022 Alpha virt. eigenvalues -- 8.31631 8.41336 13.73153 15.82387 16.39253 Alpha virt. eigenvalues -- 17.50217 17.85891 17.90421 18.06080 18.43980 Alpha virt. eigenvalues -- 19.71629 Beta occ. eigenvalues -- -19.36974 -19.31250 -19.24483 -10.37318 -10.34276 Beta occ. eigenvalues -- -10.29910 -10.29272 -10.29196 -10.27510 -1.28595 Beta occ. eigenvalues -- -1.12462 -0.98150 -0.88646 -0.86401 -0.81320 Beta occ. eigenvalues -- -0.79824 -0.69689 -0.67351 -0.61357 -0.60663 Beta occ. eigenvalues -- -0.58885 -0.55932 -0.54475 -0.52308 -0.51251 Beta occ. eigenvalues -- -0.49732 -0.49179 -0.47485 -0.47285 -0.46860 Beta occ. eigenvalues -- -0.45652 -0.43922 -0.43117 -0.40425 -0.36195 Beta occ. eigenvalues -- -0.34936 Beta virt. eigenvalues -- -0.03803 0.02644 0.03443 0.03589 0.04288 Beta virt. eigenvalues -- 0.05222 0.05288 0.05810 0.06046 0.06393 Beta virt. eigenvalues -- 0.07514 0.07784 0.08013 0.09729 0.10545 Beta virt. eigenvalues -- 0.10933 0.10989 0.11315 0.11502 0.11755 Beta virt. eigenvalues -- 0.12748 0.12873 0.13440 0.13800 0.14401 Beta virt. eigenvalues -- 0.14491 0.14965 0.15223 0.15406 0.15790 Beta virt. eigenvalues -- 0.17012 0.17499 0.17561 0.18128 0.18533 Beta virt. eigenvalues -- 0.18763 0.19909 0.20084 0.20579 0.21080 Beta virt. eigenvalues -- 0.21957 0.22413 0.22724 0.23612 0.23620 Beta virt. eigenvalues -- 0.24301 0.24366 0.24675 0.25056 0.25364 Beta virt. eigenvalues -- 0.26384 0.26997 0.27292 0.28055 0.28500 Beta virt. eigenvalues -- 0.28950 0.29865 0.30074 0.30391 0.30657 Beta virt. eigenvalues -- 0.31170 0.31670 0.32212 0.32621 0.33101 Beta virt. eigenvalues -- 0.33780 0.34281 0.34574 0.34640 0.35306 Beta virt. eigenvalues -- 0.35586 0.36123 0.36681 0.37070 0.37191 Beta virt. eigenvalues -- 0.37974 0.38127 0.38545 0.39140 0.39218 Beta virt. eigenvalues -- 0.40171 0.40597 0.40840 0.41303 0.41639 Beta virt. eigenvalues -- 0.41888 0.42218 0.42551 0.43436 0.43584 Beta virt. eigenvalues -- 0.44044 0.44505 0.44856 0.45422 0.45861 Beta virt. eigenvalues -- 0.46151 0.46843 0.47098 0.48066 0.48485 Beta virt. eigenvalues -- 0.48664 0.48883 0.49293 0.49562 0.50161 Beta virt. eigenvalues -- 0.51134 0.51817 0.52035 0.52209 0.52795 Beta virt. eigenvalues -- 0.53159 0.54107 0.54643 0.55334 0.56094 Beta virt. eigenvalues -- 0.56592 0.57126 0.57718 0.57847 0.58490 Beta virt. eigenvalues -- 0.59334 0.59869 0.60276 0.61052 0.61420 Beta virt. eigenvalues -- 0.62358 0.63050 0.63481 0.63809 0.63910 Beta virt. eigenvalues -- 0.64636 0.65530 0.65856 0.66940 0.67546 Beta virt. eigenvalues -- 0.68470 0.68929 0.69573 0.69775 0.70896 Beta virt. eigenvalues -- 0.72152 0.72795 0.72997 0.73956 0.74873 Beta virt. eigenvalues -- 0.75070 0.75814 0.76014 0.76534 0.77284 Beta virt. eigenvalues -- 0.78143 0.78602 0.79617 0.79970 0.80327 Beta virt. eigenvalues -- 0.80970 0.81323 0.81590 0.82229 0.82838 Beta virt. eigenvalues -- 0.83412 0.84119 0.84502 0.85267 0.85636 Beta virt. eigenvalues -- 0.85964 0.86361 0.87983 0.88886 0.88945 Beta virt. eigenvalues -- 0.89546 0.89822 0.90545 0.91125 0.91632 Beta virt. eigenvalues -- 0.92570 0.92868 0.93574 0.93874 0.94219 Beta virt. eigenvalues -- 0.94367 0.95122 0.95717 0.96297 0.97175 Beta virt. eigenvalues -- 0.97561 0.98323 0.99369 0.99987 1.00564 Beta virt. eigenvalues -- 1.01089 1.01980 1.02526 1.03424 1.03914 Beta virt. eigenvalues -- 1.04809 1.05343 1.05859 1.06002 1.07485 Beta virt. eigenvalues -- 1.07858 1.08640 1.08937 1.09485 1.10324 Beta virt. eigenvalues -- 1.10944 1.11704 1.12207 1.12395 1.13180 Beta virt. eigenvalues -- 1.14208 1.15089 1.15818 1.16180 1.16673 Beta virt. eigenvalues -- 1.17417 1.18113 1.18239 1.18918 1.19802 Beta virt. eigenvalues -- 1.19949 1.21611 1.21926 1.22183 1.22798 Beta virt. eigenvalues -- 1.24603 1.25816 1.26053 1.27175 1.28232 Beta virt. eigenvalues -- 1.28640 1.29221 1.29324 1.31454 1.31746 Beta virt. eigenvalues -- 1.32877 1.33261 1.33634 1.34501 1.34622 Beta virt. eigenvalues -- 1.36350 1.36433 1.37402 1.37898 1.38217 Beta virt. eigenvalues -- 1.39151 1.40242 1.41000 1.41029 1.41545 Beta virt. eigenvalues -- 1.43232 1.43461 1.44898 1.44991 1.45367 Beta virt. eigenvalues -- 1.45662 1.46551 1.47419 1.48066 1.48975 Beta virt. eigenvalues -- 1.49428 1.49833 1.50841 1.51759 1.52235 Beta virt. eigenvalues -- 1.53045 1.53689 1.55027 1.55317 1.55948 Beta virt. eigenvalues -- 1.57146 1.57745 1.57786 1.58419 1.58594 Beta virt. eigenvalues -- 1.59494 1.59794 1.60994 1.61789 1.62228 Beta virt. eigenvalues -- 1.62543 1.63487 1.64141 1.64649 1.65236 Beta virt. eigenvalues -- 1.65519 1.67302 1.67849 1.68872 1.69461 Beta virt. eigenvalues -- 1.69949 1.70704 1.71587 1.72101 1.72486 Beta virt. eigenvalues -- 1.73127 1.74325 1.74781 1.75192 1.76447 Beta virt. eigenvalues -- 1.76874 1.78073 1.78650 1.78932 1.80027 Beta virt. eigenvalues -- 1.81155 1.81310 1.81881 1.83165 1.83541 Beta virt. eigenvalues -- 1.84142 1.85047 1.86588 1.87238 1.87919 Beta virt. eigenvalues -- 1.89118 1.90045 1.90476 1.91205 1.92811 Beta virt. eigenvalues -- 1.93317 1.94028 1.94812 1.95054 1.95644 Beta virt. eigenvalues -- 1.97347 1.98531 1.99967 2.00447 2.00548 Beta virt. eigenvalues -- 2.01435 2.02372 2.03338 2.05186 2.05653 Beta virt. eigenvalues -- 2.07150 2.07551 2.08709 2.09824 2.10708 Beta virt. eigenvalues -- 2.11138 2.12294 2.13199 2.14070 2.15337 Beta virt. eigenvalues -- 2.16053 2.16435 2.18066 2.18902 2.19875 Beta virt. eigenvalues -- 2.20501 2.22148 2.22796 2.23573 2.24579 Beta virt. eigenvalues -- 2.25888 2.27686 2.28408 2.29500 2.29997 Beta virt. eigenvalues -- 2.30382 2.31813 2.32010 2.34237 2.34403 Beta virt. eigenvalues -- 2.35744 2.36286 2.36971 2.39808 2.40721 Beta virt. eigenvalues -- 2.41010 2.43255 2.44584 2.45882 2.47364 Beta virt. eigenvalues -- 2.48136 2.50360 2.53277 2.53994 2.55873 Beta virt. eigenvalues -- 2.56733 2.58933 2.59528 2.59903 2.60480 Beta virt. eigenvalues -- 2.61630 2.63225 2.67203 2.68052 2.69862 Beta virt. eigenvalues -- 2.71331 2.72407 2.73869 2.75453 2.79655 Beta virt. eigenvalues -- 2.80091 2.83027 2.85422 2.86125 2.88898 Beta virt. eigenvalues -- 2.92607 2.93312 2.95340 2.97343 2.98960 Beta virt. eigenvalues -- 2.99704 3.02160 3.04315 3.06907 3.07122 Beta virt. eigenvalues -- 3.09825 3.11307 3.12829 3.13392 3.20165 Beta virt. eigenvalues -- 3.22285 3.25020 3.26594 3.27177 3.27371 Beta virt. eigenvalues -- 3.28066 3.31788 3.32146 3.35427 3.36163 Beta virt. eigenvalues -- 3.37090 3.38009 3.39380 3.41065 3.41335 Beta virt. eigenvalues -- 3.42688 3.45030 3.45722 3.47561 3.47934 Beta virt. eigenvalues -- 3.49895 3.50599 3.51781 3.52182 3.52880 Beta virt. eigenvalues -- 3.54857 3.54947 3.56317 3.57558 3.57790 Beta virt. eigenvalues -- 3.58245 3.58937 3.61094 3.62034 3.62645 Beta virt. eigenvalues -- 3.63702 3.64306 3.66934 3.68186 3.68645 Beta virt. eigenvalues -- 3.69240 3.70481 3.72346 3.73178 3.73799 Beta virt. eigenvalues -- 3.74459 3.75295 3.76408 3.77020 3.78654 Beta virt. eigenvalues -- 3.80597 3.82455 3.82707 3.83423 3.84434 Beta virt. eigenvalues -- 3.85758 3.86357 3.87840 3.89167 3.89445 Beta virt. eigenvalues -- 3.91278 3.92090 3.93561 3.94337 3.95370 Beta virt. eigenvalues -- 3.96841 3.98459 3.99436 4.01209 4.02342 Beta virt. eigenvalues -- 4.03548 4.03837 4.04681 4.05576 4.07195 Beta virt. eigenvalues -- 4.08072 4.09204 4.10045 4.10706 4.11209 Beta virt. eigenvalues -- 4.13129 4.14105 4.14368 4.16576 4.18261 Beta virt. eigenvalues -- 4.19747 4.20403 4.22176 4.23760 4.25208 Beta virt. eigenvalues -- 4.26605 4.27382 4.29428 4.30649 4.33622 Beta virt. eigenvalues -- 4.34782 4.35275 4.36620 4.39186 4.40116 Beta virt. eigenvalues -- 4.41946 4.42980 4.44988 4.45218 4.47414 Beta virt. eigenvalues -- 4.49103 4.50474 4.51810 4.53095 4.53803 Beta virt. eigenvalues -- 4.54497 4.56298 4.57184 4.59257 4.60215 Beta virt. eigenvalues -- 4.61124 4.61987 4.63168 4.63470 4.65425 Beta virt. eigenvalues -- 4.65755 4.67545 4.69935 4.70857 4.72012 Beta virt. eigenvalues -- 4.74176 4.75477 4.76231 4.77878 4.78702 Beta virt. eigenvalues -- 4.79931 4.81518 4.83957 4.85670 4.86874 Beta virt. eigenvalues -- 4.88588 4.91254 4.91519 4.93628 4.95396 Beta virt. eigenvalues -- 4.96424 4.97937 4.99593 5.00132 5.01635 Beta virt. eigenvalues -- 5.02423 5.03883 5.04236 5.08326 5.10335 Beta virt. eigenvalues -- 5.11106 5.12220 5.13906 5.14311 5.14992 Beta virt. eigenvalues -- 5.17451 5.17949 5.18947 5.20486 5.22004 Beta virt. eigenvalues -- 5.23444 5.25259 5.26189 5.27705 5.28465 Beta virt. eigenvalues -- 5.29382 5.31402 5.32480 5.34015 5.35811 Beta virt. eigenvalues -- 5.37587 5.37991 5.39015 5.40563 5.44233 Beta virt. eigenvalues -- 5.47122 5.48341 5.51714 5.54073 5.55413 Beta virt. eigenvalues -- 5.55890 5.56610 5.59716 5.60639 5.63038 Beta virt. eigenvalues -- 5.66626 5.67097 5.70349 5.72993 5.77859 Beta virt. eigenvalues -- 5.82423 5.83591 5.84960 5.87901 5.88638 Beta virt. eigenvalues -- 5.90188 5.91976 5.93114 5.96517 5.97442 Beta virt. eigenvalues -- 5.99600 6.01306 6.04649 6.04873 6.07226 Beta virt. eigenvalues -- 6.12241 6.12715 6.17582 6.28370 6.30723 Beta virt. eigenvalues -- 6.31871 6.36709 6.41700 6.46449 6.47542 Beta virt. eigenvalues -- 6.49259 6.54021 6.56896 6.59776 6.61233 Beta virt. eigenvalues -- 6.63032 6.64547 6.66775 6.68401 6.68954 Beta virt. eigenvalues -- 6.70622 6.74150 6.76372 6.79682 6.85206 Beta virt. eigenvalues -- 6.88692 6.90120 6.96500 7.05126 7.05744 Beta virt. eigenvalues -- 7.07133 7.14678 7.16314 7.21459 7.24290 Beta virt. eigenvalues -- 7.28397 7.33127 7.38252 7.41265 7.44624 Beta virt. eigenvalues -- 7.48189 7.53699 7.74569 7.85949 7.98553 Beta virt. eigenvalues -- 8.03226 8.31686 8.42316 13.75977 15.83729 Beta virt. eigenvalues -- 16.39257 17.50202 17.85902 17.90440 18.06100 Beta virt. eigenvalues -- 18.44001 19.71661 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.387723 0.491105 -0.011341 0.006231 -0.100006 0.028067 2 C 0.491105 6.853786 0.448414 0.355347 -0.678089 -0.082645 3 H -0.011341 0.448414 0.448170 -0.030342 -0.075804 -0.075332 4 H 0.006231 0.355347 -0.030342 0.383591 0.037422 0.005910 5 C -0.100006 -0.678089 -0.075804 0.037422 7.373566 -0.750562 6 C 0.028067 -0.082645 -0.075332 0.005910 -0.750562 6.936496 7 H 0.008709 0.023125 -0.002971 -0.019529 -0.192584 0.379396 8 H 0.004194 0.049835 0.002215 0.011931 -0.178276 0.367108 9 C -0.000535 -0.031739 -0.008856 0.006600 0.001639 -0.147410 10 H 0.002940 -0.005878 -0.014605 -0.007099 -0.001085 -0.146180 11 C -0.000568 -0.010686 -0.006592 0.003749 -0.022542 0.137217 12 H -0.000358 0.000199 0.000022 0.001027 0.002584 0.008660 13 H -0.000091 -0.000180 0.000005 0.000016 -0.001572 0.006257 14 H 0.000076 0.000635 -0.000435 -0.000085 0.007778 -0.011071 15 C -0.055603 -0.129430 -0.009321 -0.017139 -0.644036 -0.118944 16 H -0.014357 -0.055659 -0.006070 0.003517 -0.061366 -0.008112 17 H -0.003931 -0.016205 0.000854 -0.006689 0.012976 -0.013701 18 H -0.001038 0.003195 -0.000098 -0.002065 -0.130243 -0.030034 19 O -0.003380 0.130187 0.039752 -0.006180 -0.497547 0.105811 20 O 0.021898 0.047481 0.001354 0.001316 -0.239868 -0.003193 21 O -0.001709 -0.010793 -0.005964 -0.000995 0.081640 0.141146 22 H -0.000676 0.001311 0.000349 -0.000055 -0.062113 -0.018677 7 8 9 10 11 12 1 H 0.008709 0.004194 -0.000535 0.002940 -0.000568 -0.000358 2 C 0.023125 0.049835 -0.031739 -0.005878 -0.010686 0.000199 3 H -0.002971 0.002215 -0.008856 -0.014605 -0.006592 0.000022 4 H -0.019529 0.011931 0.006600 -0.007099 0.003749 0.001027 5 C -0.192584 -0.178276 0.001639 -0.001085 -0.022542 0.002584 6 C 0.379396 0.367108 -0.147410 -0.146180 0.137217 0.008660 7 H 0.541868 -0.071566 0.007925 0.006364 0.023186 -0.008164 8 H -0.071566 0.761658 -0.000401 0.019837 -0.097244 -0.004761 9 C 0.007925 -0.000401 5.847864 0.494190 -0.455826 -0.050183 10 H 0.006364 0.019837 0.494190 0.609488 -0.182673 -0.011810 11 C 0.023186 -0.097244 -0.455826 -0.182673 6.519249 0.433354 12 H -0.008164 -0.004761 -0.050183 -0.011810 0.433354 0.373000 13 H 0.001902 -0.005961 -0.060023 -0.044705 0.452291 -0.004735 14 H 0.007198 -0.023963 -0.005100 -0.004834 0.393784 0.002806 15 C -0.030353 -0.125982 0.013811 0.015103 -0.015745 -0.001182 16 H -0.009916 -0.001602 0.003096 0.000040 0.000813 0.000081 17 H -0.003129 -0.009350 0.006867 0.002783 -0.002757 -0.000138 18 H -0.004636 -0.032456 0.002692 0.000649 0.000946 0.000035 19 O 0.006672 0.004991 -0.028293 -0.008207 0.001056 0.000804 20 O -0.001712 -0.002533 0.000825 -0.000828 -0.002183 -0.000235 21 O 0.005627 -0.055166 -0.366972 -0.061590 0.052217 0.003593 22 H -0.011231 0.037780 0.060308 0.065248 -0.037813 -0.001554 13 14 15 16 17 18 1 H -0.000091 0.000076 -0.055603 -0.014357 -0.003931 -0.001038 2 C -0.000180 0.000635 -0.129430 -0.055659 -0.016205 0.003195 3 H 0.000005 -0.000435 -0.009321 -0.006070 0.000854 -0.000098 4 H 0.000016 -0.000085 -0.017139 0.003517 -0.006689 -0.002065 5 C -0.001572 0.007778 -0.644036 -0.061366 0.012976 -0.130243 6 C 0.006257 -0.011071 -0.118944 -0.008112 -0.013701 -0.030034 7 H 0.001902 0.007198 -0.030353 -0.009916 -0.003129 -0.004636 8 H -0.005961 -0.023963 -0.125982 -0.001602 -0.009350 -0.032456 9 C -0.060023 -0.005100 0.013811 0.003096 0.006867 0.002692 10 H -0.044705 -0.004834 0.015103 0.000040 0.002783 0.000649 11 C 0.452291 0.393784 -0.015745 0.000813 -0.002757 0.000946 12 H -0.004735 0.002806 -0.001182 0.000081 -0.000138 0.000035 13 H 0.380778 -0.008096 0.000459 0.000107 -0.000174 0.000083 14 H -0.008096 0.380504 -0.000307 -0.000007 -0.000064 0.000118 15 C 0.000459 -0.000307 7.075846 0.456947 0.410552 0.520908 16 H 0.000107 -0.000007 0.456947 0.432411 -0.021011 -0.013248 17 H -0.000174 -0.000064 0.410552 -0.021011 0.403552 -0.002026 18 H 0.000083 0.000118 0.520908 -0.013248 -0.002026 0.427387 19 O -0.000587 0.000593 0.112493 -0.007672 -0.004788 0.037821 20 O -0.000051 -0.000170 0.050203 0.007604 -0.001930 0.008868 21 O 0.027412 0.011225 -0.003462 0.000468 -0.000808 -0.000720 22 H -0.006400 -0.004790 0.002978 -0.000285 0.000770 0.000556 19 20 21 22 1 H -0.003380 0.021898 -0.001709 -0.000676 2 C 0.130187 0.047481 -0.010793 0.001311 3 H 0.039752 0.001354 -0.005964 0.000349 4 H -0.006180 0.001316 -0.000995 -0.000055 5 C -0.497547 -0.239868 0.081640 -0.062113 6 C 0.105811 -0.003193 0.141146 -0.018677 7 H 0.006672 -0.001712 0.005627 -0.011231 8 H 0.004991 -0.002533 -0.055166 0.037780 9 C -0.028293 0.000825 -0.366972 0.060308 10 H -0.008207 -0.000828 -0.061590 0.065248 11 C 0.001056 -0.002183 0.052217 -0.037813 12 H 0.000804 -0.000235 0.003593 -0.001554 13 H -0.000587 -0.000051 0.027412 -0.006400 14 H 0.000593 -0.000170 0.011225 -0.004790 15 C 0.112493 0.050203 -0.003462 0.002978 16 H -0.007672 0.007604 0.000468 -0.000285 17 H -0.004788 -0.001930 -0.000808 0.000770 18 H 0.037821 0.008868 -0.000720 0.000556 19 O 8.682690 -0.325904 -0.018751 0.016966 20 O -0.325904 8.902857 0.000374 0.000012 21 O -0.018751 0.000374 8.887989 0.131578 22 H 0.016966 0.000012 0.131578 0.669185 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.013279 -0.000209 -0.010673 0.006147 -0.006405 0.008230 2 C -0.000209 -0.060840 -0.015682 0.012346 0.030499 0.016300 3 H -0.010673 -0.015682 0.011482 -0.001484 0.003207 -0.005233 4 H 0.006147 0.012346 -0.001484 -0.002837 -0.005813 0.003744 5 C -0.006405 0.030499 0.003207 -0.005813 0.036620 -0.126351 6 C 0.008230 0.016300 -0.005233 0.003744 -0.126351 0.177095 7 H 0.000523 0.001801 0.000959 -0.000051 0.003053 -0.004289 8 H 0.001323 -0.007382 -0.003983 0.002214 -0.088663 0.042677 9 C -0.003782 -0.007629 0.002597 -0.001318 -0.009031 -0.031838 10 H 0.000121 0.004595 0.002920 -0.000703 -0.004201 0.001503 11 C 0.000036 0.002292 0.000486 -0.000654 0.004918 0.001000 12 H -0.000026 0.000293 0.000399 -0.000176 0.000549 -0.003141 13 H -0.000072 -0.000447 -0.000358 0.000039 -0.000012 0.001540 14 H 0.000056 0.000236 0.000074 -0.000030 0.001686 0.000546 15 C -0.006997 0.044900 0.012883 -0.009499 0.114514 -0.079991 16 H -0.003729 0.003832 0.001769 -0.001946 -0.002976 -0.013889 17 H -0.000096 -0.002394 0.000068 0.000555 -0.005219 0.002349 18 H 0.000469 0.003135 0.000244 -0.000229 0.011987 0.000750 19 O -0.009486 -0.024365 0.008427 -0.001515 0.043227 0.024429 20 O 0.011404 -0.003496 -0.009328 0.002053 -0.016899 -0.002146 21 O -0.000258 0.001118 0.001228 -0.000228 0.004150 -0.000082 22 H 0.000069 0.001949 -0.000048 0.000042 -0.003955 0.000013 7 8 9 10 11 12 1 H 0.000523 0.001323 -0.003782 0.000121 0.000036 -0.000026 2 C 0.001801 -0.007382 -0.007629 0.004595 0.002292 0.000293 3 H 0.000959 -0.003983 0.002597 0.002920 0.000486 0.000399 4 H -0.000051 0.002214 -0.001318 -0.000703 -0.000654 -0.000176 5 C 0.003053 -0.088663 -0.009031 -0.004201 0.004918 0.000549 6 C -0.004289 0.042677 -0.031838 0.001503 0.001000 -0.003141 7 H 0.009076 -0.011691 -0.010441 0.002649 0.006340 0.003327 8 H -0.011691 0.055632 0.023666 -0.005436 -0.009284 -0.003379 9 C -0.010441 0.023666 0.051230 -0.011272 -0.011088 -0.001362 10 H 0.002649 -0.005436 -0.011272 0.005787 0.004250 0.003231 11 C 0.006340 -0.009284 -0.011088 0.004250 0.005468 -0.000024 12 H 0.003327 -0.003379 -0.001362 0.003231 -0.000024 0.004212 13 H -0.002269 0.003766 0.003646 -0.005551 -0.003513 -0.006773 14 H 0.001976 -0.004372 -0.004488 0.001715 0.001444 0.002699 15 C -0.002814 0.000833 0.008778 -0.002426 -0.001118 -0.000118 16 H -0.001227 -0.001692 0.001659 -0.000236 0.000050 -0.000016 17 H 0.000606 -0.000373 -0.000448 0.000107 -0.000030 0.000042 18 H 0.000967 0.002062 0.000319 -0.000114 -0.000161 0.000010 19 O 0.001996 0.006744 0.009081 0.005255 0.000009 0.000137 20 O -0.000939 -0.000927 -0.004248 -0.000255 -0.000047 -0.000063 21 O 0.000663 -0.003031 -0.004689 0.001220 0.000201 0.000531 22 H -0.000165 0.003591 0.002463 -0.002583 -0.000958 -0.000314 13 14 15 16 17 18 1 H -0.000072 0.000056 -0.006997 -0.003729 -0.000096 0.000469 2 C -0.000447 0.000236 0.044900 0.003832 -0.002394 0.003135 3 H -0.000358 0.000074 0.012883 0.001769 0.000068 0.000244 4 H 0.000039 -0.000030 -0.009499 -0.001946 0.000555 -0.000229 5 C -0.000012 0.001686 0.114514 -0.002976 -0.005219 0.011987 6 C 0.001540 0.000546 -0.079991 -0.013889 0.002349 0.000750 7 H -0.002269 0.001976 -0.002814 -0.001227 0.000606 0.000967 8 H 0.003766 -0.004372 0.000833 -0.001692 -0.000373 0.002062 9 C 0.003646 -0.004488 0.008778 0.001659 -0.000448 0.000319 10 H -0.005551 0.001715 -0.002426 -0.000236 0.000107 -0.000114 11 C -0.003513 0.001444 -0.001118 0.000050 -0.000030 -0.000161 12 H -0.006773 0.002699 -0.000118 -0.000016 0.000042 0.000010 13 H 0.015789 -0.004785 0.000151 0.000068 -0.000053 -0.000046 14 H -0.004785 0.002967 -0.000243 -0.000054 0.000036 0.000033 15 C 0.000151 -0.000243 -0.041500 0.010502 0.006319 -0.016485 16 H 0.000068 -0.000054 0.010502 0.008220 -0.000995 -0.001716 17 H -0.000053 0.000036 0.006319 -0.000995 0.000147 -0.000254 18 H -0.000046 0.000033 -0.016485 -0.001716 -0.000254 0.001158 19 O -0.000241 0.000090 -0.053045 -0.007491 0.000909 0.000515 20 O 0.000024 -0.000011 0.013569 0.008138 0.000257 -0.002918 21 O -0.002343 0.001070 -0.000778 0.000040 0.000055 -0.000183 22 H 0.001100 -0.000511 -0.001107 0.000036 -0.000046 -0.000170 19 20 21 22 1 H -0.009486 0.011404 -0.000258 0.000069 2 C -0.024365 -0.003496 0.001118 0.001949 3 H 0.008427 -0.009328 0.001228 -0.000048 4 H -0.001515 0.002053 -0.000228 0.000042 5 C 0.043227 -0.016899 0.004150 -0.003955 6 C 0.024429 -0.002146 -0.000082 0.000013 7 H 0.001996 -0.000939 0.000663 -0.000165 8 H 0.006744 -0.000927 -0.003031 0.003591 9 C 0.009081 -0.004248 -0.004689 0.002463 10 H 0.005255 -0.000255 0.001220 -0.002583 11 C 0.000009 -0.000047 0.000201 -0.000958 12 H 0.000137 -0.000063 0.000531 -0.000314 13 H -0.000241 0.000024 -0.002343 0.001100 14 H 0.000090 -0.000011 0.001070 -0.000511 15 C -0.053045 0.013569 -0.000778 -0.001107 16 H -0.007491 0.008138 0.000040 0.000036 17 H 0.000909 0.000257 0.000055 -0.000046 18 H 0.000515 -0.002918 -0.000183 -0.000170 19 O 0.439596 -0.165687 0.001730 -0.001443 20 O -0.165687 0.890340 -0.000133 0.000882 21 O 0.001730 -0.000133 0.004135 -0.001804 22 H -0.001443 0.000882 -0.001804 0.002648 Mulliken charges and spin densities: 1 2 1 H 0.242648 -0.000076 2 C -1.383314 0.000853 3 H 0.306593 -0.000049 4 H 0.273521 0.000658 5 C 2.118089 -0.015114 6 C -0.710208 0.013214 7 H 0.343817 0.000052 8 H 0.349711 0.002294 9 C 0.709519 0.001806 10 H 0.272851 0.000577 11 C -1.183234 -0.000384 12 H 0.256955 0.000037 13 H 0.263263 -0.000339 14 H 0.254206 0.000135 15 C -1.507795 -0.003671 16 H 0.294221 -0.001652 17 H 0.248347 0.001541 18 H 0.213306 -0.000626 19 O -0.238528 0.278871 20 O -0.464184 0.719572 21 O -0.816340 0.002613 22 H 0.156553 -0.000312 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.560551 0.001386 5 C 2.118089 -0.015114 6 C -0.016680 0.015560 9 C 0.982370 0.002383 11 C -0.408809 -0.000551 15 C -0.751921 -0.004408 19 O -0.238528 0.278871 20 O -0.464184 0.719572 21 O -0.659786 0.002300 APT charges: 1 1 H 0.018676 2 C -0.047895 3 H 0.007483 4 H 0.017517 5 C 0.456956 6 C -0.033227 7 H -0.005306 8 H -0.009968 9 C 0.496318 10 H -0.077592 11 C 0.025996 12 H -0.006305 13 H -0.008788 14 H -0.007284 15 C -0.037097 16 H 0.013866 17 H 0.016693 18 H 0.003006 19 O -0.367033 20 O -0.108766 21 O -0.644375 22 H 0.297126 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 2 C -0.004219 5 C 0.456956 6 C -0.048501 9 C 0.418726 11 C 0.003618 15 C -0.003532 19 O -0.367033 20 O -0.108766 21 O -0.347248 Electronic spatial extent (au): = 1408.9659 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2634 Y= -3.5024 Z= 0.6067 Tot= 3.5643 Quadrupole moment (field-independent basis, Debye-Ang): XX= -61.2785 YY= -58.4708 ZZ= -54.6364 XY= 0.1511 XZ= 0.8754 YZ= 0.7502 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.1499 YY= -0.3422 ZZ= 3.4922 XY= 0.1511 XZ= 0.8754 YZ= 0.7502 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.2315 YYY= 5.7951 ZZZ= -2.2993 XYY= -4.0271 XXY= -12.5093 XXZ= 1.7658 XZZ= -3.8611 YZZ= 4.1820 YYZ= 1.3425 XYZ= 0.6811 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1179.7543 YYYY= -392.5642 ZZZZ= -245.4027 XXXY= -2.3669 XXXZ= 6.0640 YYYX= -7.1331 YYYZ= -5.3657 ZZZX= 0.4969 ZZZY= 0.6438 XXYY= -291.7469 XXZZ= -234.1276 YYZZ= -110.8415 XXYZ= 2.9275 YYXZ= 1.7450 ZZXY= -3.5259 N-N= 5.083402684998D+02 E-N=-2.096574198971D+03 KE= 4.593253925291D+02 Exact polarizability: 101.036 -3.350 86.050 -0.691 0.459 79.467 Approx polarizability: 98.108 -4.564 94.532 -1.938 -0.556 88.138 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) -0.00006 -0.26807 -0.09565 -0.08942 2 C(13) 0.00284 3.19296 1.13933 1.06506 3 H(1) -0.00025 -1.12990 -0.40318 -0.37690 4 H(1) -0.00040 -1.79025 -0.63881 -0.59716 5 C(13) -0.00889 -9.99349 -3.56592 -3.33347 6 C(13) -0.00077 -0.86242 -0.30773 -0.28767 7 H(1) -0.00040 -1.80811 -0.64518 -0.60312 8 H(1) -0.00006 -0.28122 -0.10035 -0.09380 9 C(13) -0.00014 -0.15771 -0.05628 -0.05261 10 H(1) 0.00000 0.01107 0.00395 0.00369 11 C(13) -0.00006 -0.06423 -0.02292 -0.02142 12 H(1) 0.00000 0.01246 0.00445 0.00416 13 H(1) 0.00000 0.00978 0.00349 0.00326 14 H(1) 0.00000 0.01774 0.00633 0.00592 15 C(13) 0.00308 3.46681 1.23704 1.15640 16 H(1) -0.00012 -0.51693 -0.18445 -0.17243 17 H(1) -0.00036 -1.63151 -0.58216 -0.54421 18 H(1) -0.00023 -1.00995 -0.36038 -0.33688 19 O(17) 0.03973 -24.08127 -8.59280 -8.03265 20 O(17) 0.03966 -24.04035 -8.57819 -8.01900 21 O(17) -0.00055 0.33136 0.11824 0.11053 22 H(1) -0.00007 -0.32086 -0.11449 -0.10703 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.005890 0.004269 0.001621 2 Atom -0.008508 -0.002045 0.010553 3 Atom -0.002679 -0.002189 0.004869 4 Atom -0.002746 0.003763 -0.001017 5 Atom -0.004907 0.011956 -0.007049 6 Atom 0.001867 0.002053 -0.003920 7 Atom 0.000383 0.001861 -0.002244 8 Atom 0.002473 -0.000316 -0.002157 9 Atom 0.005250 -0.002244 -0.003006 10 Atom 0.003354 -0.001964 -0.001390 11 Atom 0.001792 -0.000704 -0.001088 12 Atom 0.001005 -0.000217 -0.000787 13 Atom 0.001454 -0.000698 -0.000757 14 Atom 0.001480 -0.000639 -0.000841 15 Atom 0.002846 0.008439 -0.011285 16 Atom -0.003936 0.011627 -0.007691 17 Atom -0.002831 0.006260 -0.003429 18 Atom -0.005273 0.004007 0.001267 19 Atom -0.631280 -0.649324 1.280605 20 Atom -1.129288 -1.306310 2.435598 21 Atom 0.010754 -0.006859 -0.003895 22 Atom 0.014107 -0.005981 -0.008126 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000412 -0.001320 -0.011019 2 Atom -0.001139 -0.007308 -0.013582 3 Atom -0.002911 0.005370 -0.005539 4 Atom -0.002138 0.000613 -0.003768 5 Atom -0.007127 0.000974 -0.002656 6 Atom -0.007002 -0.000718 0.000789 7 Atom -0.003539 -0.000077 0.000257 8 Atom -0.005204 -0.003710 0.003039 9 Atom -0.002994 0.000886 -0.000356 10 Atom -0.002236 0.002826 -0.001107 11 Atom -0.001083 0.000070 -0.000035 12 Atom -0.001054 0.000172 -0.000105 13 Atom -0.000459 0.000219 -0.000044 14 Atom -0.000884 -0.000485 0.000190 15 Atom 0.010530 0.006856 0.008466 16 Atom 0.006160 0.000751 0.004327 17 Atom -0.000362 0.000270 0.000948 18 Atom 0.000122 0.000112 0.007440 19 Atom 0.147317 0.672541 0.464461 20 Atom 0.298546 1.271513 0.880979 21 Atom 0.002112 -0.006696 -0.000210 22 Atom 0.006712 -0.000784 -0.000181 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0084 -4.463 -1.592 -1.489 0.2837 0.6250 0.7272 1 H(1) Bbb -0.0057 -3.067 -1.094 -1.023 0.9571 -0.2314 -0.1746 Bcc 0.0141 7.530 2.687 2.512 0.0591 0.7455 -0.6639 Baa -0.0150 -2.013 -0.718 -0.671 0.6548 0.5736 0.4922 2 C(13) Bbb -0.0053 -0.714 -0.255 -0.238 0.7306 -0.6473 -0.2175 Bcc 0.0203 2.727 0.973 0.910 -0.1938 -0.5020 0.8429 Baa -0.0055 -2.920 -1.042 -0.974 0.9038 0.0989 -0.4164 3 H(1) Bbb -0.0052 -2.788 -0.995 -0.930 0.1030 0.8941 0.4359 Bcc 0.0107 5.708 2.037 1.904 0.4154 -0.4368 0.7979 Baa -0.0037 -1.955 -0.698 -0.652 0.7481 0.4586 0.4796 4 H(1) Bbb -0.0027 -1.435 -0.512 -0.479 -0.6216 0.2311 0.7485 Bcc 0.0064 3.390 1.210 1.131 -0.2324 0.8580 -0.4580 Baa -0.0075 -1.009 -0.360 -0.336 0.9396 0.3421 -0.0134 5 C(13) Bbb -0.0074 -0.995 -0.355 -0.332 -0.0312 0.1245 0.9917 Bcc 0.0149 2.003 0.715 0.668 -0.3409 0.9314 -0.1277 Baa -0.0050 -0.677 -0.242 -0.226 0.7090 0.7040 -0.0416 6 C(13) Bbb -0.0040 -0.538 -0.192 -0.179 0.0871 -0.0290 0.9958 Bcc 0.0091 1.214 0.433 0.405 -0.6998 0.7096 0.0819 Baa -0.0025 -1.350 -0.482 -0.450 0.7212 0.6012 -0.3441 7 H(1) Bbb -0.0022 -1.182 -0.422 -0.394 0.2883 0.1912 0.9383 Bcc 0.0047 2.532 0.904 0.845 -0.6299 0.7759 0.0354 Baa -0.0044 -2.369 -0.845 -0.790 0.2244 0.7455 -0.6276 8 H(1) Bbb -0.0042 -2.220 -0.792 -0.741 0.6548 0.3617 0.6637 Bcc 0.0086 4.590 1.638 1.531 0.7217 -0.5599 -0.4070 Baa -0.0033 -0.443 -0.158 -0.148 0.3038 0.9296 0.2088 9 C(13) Bbb -0.0031 -0.415 -0.148 -0.138 -0.1626 -0.1654 0.9727 Bcc 0.0064 0.858 0.306 0.286 0.9388 -0.3295 0.1009 Baa -0.0028 -1.507 -0.538 -0.503 0.0769 0.8568 0.5099 10 H(1) Bbb -0.0027 -1.431 -0.510 -0.477 -0.5067 -0.4069 0.7601 Bcc 0.0055 2.937 1.048 0.980 0.8587 -0.3168 0.4028 Baa -0.0011 -0.149 -0.053 -0.050 0.3193 0.8791 0.3539 11 C(13) Bbb -0.0011 -0.146 -0.052 -0.049 -0.1446 -0.3239 0.9350 Bcc 0.0022 0.295 0.105 0.098 0.9366 -0.3497 0.0237 Baa -0.0008 -0.440 -0.157 -0.147 0.4665 0.8503 0.2436 12 H(1) Bbb -0.0008 -0.428 -0.153 -0.143 -0.1920 -0.1716 0.9663 Bcc 0.0016 0.869 0.310 0.290 0.8634 -0.4975 0.0832 Baa -0.0008 -0.422 -0.151 -0.141 0.2065 0.9759 -0.0706 13 H(1) Bbb -0.0008 -0.415 -0.148 -0.138 -0.0792 0.0886 0.9929 Bcc 0.0016 0.838 0.299 0.279 0.9752 -0.1995 0.0956 Baa -0.0010 -0.515 -0.184 -0.172 0.2259 0.8678 -0.4426 14 H(1) Bbb -0.0009 -0.498 -0.178 -0.166 0.3105 0.3665 0.8771 Bcc 0.0019 1.013 0.362 0.338 0.9233 -0.3355 -0.1867 Baa -0.0150 -2.019 -0.721 -0.674 -0.2195 -0.2422 0.9451 15 C(13) Bbb -0.0052 -0.704 -0.251 -0.235 0.7852 -0.6188 0.0238 Bcc 0.0203 2.723 0.972 0.908 0.5791 0.7472 0.3260 Baa -0.0087 -4.652 -1.660 -1.552 0.1820 -0.2569 0.9491 16 H(1) Bbb -0.0059 -3.145 -1.122 -1.049 0.9310 -0.2655 -0.2504 Bcc 0.0146 7.797 2.782 2.601 0.3163 0.9293 0.1909 Baa -0.0036 -1.940 -0.692 -0.647 -0.3567 -0.1020 0.9286 17 H(1) Bbb -0.0027 -1.455 -0.519 -0.485 0.9335 -0.0002 0.3585 Bcc 0.0064 3.396 1.212 1.133 -0.0364 0.9948 0.0953 Baa -0.0053 -2.815 -1.004 -0.939 0.9997 0.0060 -0.0239 18 H(1) Bbb -0.0049 -2.630 -0.938 -0.877 0.0222 -0.6399 0.7681 Bcc 0.0102 5.444 1.943 1.816 0.0107 0.7684 0.6399 Baa -0.8442 61.083 21.796 20.375 0.9536 -0.0031 -0.3012 19 O(17) Bbb -0.7549 54.626 19.492 18.221 -0.0609 0.9773 -0.2029 Bcc 1.5991 -115.708 -41.288 -38.596 0.2949 0.2118 0.9317 Baa -1.5427 111.626 39.831 37.234 0.9048 -0.3722 -0.2068 20 O(17) Bbb -1.4989 108.461 38.702 36.179 0.3033 0.9043 -0.3005 Bcc 3.0416 -220.087 -78.533 -73.413 0.2988 0.2092 0.9311 Baa -0.0074 0.536 0.191 0.179 -0.2677 0.8471 -0.4590 21 O(17) Bbb -0.0061 0.445 0.159 0.148 0.2570 0.5219 0.8133 Bcc 0.0136 -0.981 -0.350 -0.327 0.9286 0.0997 -0.3575 Baa -0.0082 -4.360 -1.556 -1.454 0.1261 -0.3086 0.9428 22 H(1) Bbb -0.0080 -4.267 -1.523 -1.423 -0.2633 0.9059 0.3317 Bcc 0.0162 8.628 3.079 2.878 0.9564 0.2901 -0.0330 --------------------------------------------------------------------------------- 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 --- -7.8622 -6.8681 -0.0009 0.0007 0.0009 7.0772 Low frequencies --- 24.2157 106.3897 118.1479 Diagonal vibrational polarizability: 10.2379363 21.6016946 25.7132053 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 -- 24.0728 106.3865 118.1344 Red. masses -- 3.7267 4.1930 4.0475 Frc consts -- 0.0013 0.0280 0.0333 IR Inten -- 0.4956 0.8731 2.6550 Atom AN X Y Z X Y Z X Y Z 1 1 -0.05 -0.05 -0.03 0.01 0.22 0.08 -0.10 0.20 -0.06 2 6 -0.06 -0.14 -0.02 -0.05 -0.08 0.07 -0.12 -0.01 -0.01 3 1 0.00 -0.28 0.06 0.16 -0.34 0.14 -0.02 -0.13 0.02 4 1 -0.19 -0.19 -0.12 -0.38 -0.18 -0.04 -0.34 -0.06 0.00 5 6 -0.01 -0.02 0.01 0.00 0.01 0.09 0.00 -0.06 0.01 6 6 0.00 -0.02 0.04 0.00 -0.02 0.09 0.01 -0.15 0.11 7 1 0.03 0.00 0.15 0.00 -0.01 0.16 0.02 -0.12 0.30 8 1 0.02 -0.12 0.03 -0.02 -0.10 0.08 0.05 -0.33 0.08 9 6 -0.03 0.09 -0.03 0.05 0.00 0.00 -0.03 -0.01 0.02 10 1 -0.10 0.32 -0.03 0.15 -0.01 0.02 0.06 -0.04 0.03 11 6 -0.02 0.01 0.19 0.02 0.01 -0.15 0.02 0.16 -0.10 12 1 -0.06 0.09 0.39 0.08 0.01 -0.17 0.19 0.16 -0.14 13 1 -0.04 0.08 0.12 0.06 0.02 -0.22 -0.02 0.25 -0.15 14 1 0.06 -0.21 0.20 -0.10 0.03 -0.17 -0.06 0.22 -0.12 15 6 0.01 0.07 -0.09 0.01 0.10 0.01 -0.01 0.00 -0.04 16 1 0.00 0.02 -0.06 0.00 -0.02 0.10 -0.01 0.07 -0.09 17 1 0.03 0.05 -0.22 0.10 0.08 -0.20 -0.09 -0.01 -0.04 18 1 0.01 0.20 -0.06 -0.06 0.31 0.04 0.05 -0.01 -0.03 19 8 0.03 0.01 0.12 0.07 0.04 0.22 0.12 -0.06 -0.06 20 8 0.03 0.00 0.10 -0.09 -0.06 -0.31 0.22 0.12 0.06 21 8 0.03 0.00 -0.30 0.00 0.00 0.01 -0.21 -0.01 0.02 22 1 0.05 0.06 -0.29 0.00 0.00 0.10 -0.27 -0.14 -0.01 4 5 6 A A A Frequencies -- 183.2386 214.7829 240.2019 Red. masses -- 2.9606 1.1331 1.0873 Frc consts -- 0.0586 0.0308 0.0370 IR Inten -- 0.9083 0.2082 0.5949 Atom AN X Y Z X Y Z X Y Z 1 1 0.15 -0.29 0.09 0.10 0.36 0.05 0.00 0.19 -0.01 2 6 0.17 -0.08 0.01 0.03 0.02 -0.01 -0.04 -0.01 0.00 3 1 0.08 0.04 -0.03 0.27 -0.21 0.00 0.09 -0.16 0.03 4 1 0.40 -0.03 -0.01 -0.31 -0.07 -0.07 -0.25 -0.07 -0.04 5 6 0.02 -0.03 -0.02 0.00 0.00 -0.01 0.00 -0.01 0.00 6 6 -0.02 -0.03 -0.13 0.00 0.00 -0.04 0.00 0.01 0.00 7 1 0.00 -0.04 -0.23 0.00 0.00 -0.05 0.00 0.00 -0.01 8 1 -0.05 0.08 -0.12 -0.01 0.02 -0.04 -0.01 0.00 -0.01 9 6 -0.08 -0.02 -0.04 -0.01 0.00 -0.01 0.01 0.01 -0.01 10 1 -0.17 -0.06 -0.05 -0.03 -0.02 -0.02 0.00 0.02 -0.01 11 6 -0.01 0.07 0.13 0.00 0.00 0.04 0.02 0.02 0.01 12 1 -0.03 0.03 0.05 -0.04 -0.03 -0.04 -0.11 -0.14 -0.37 13 1 -0.12 0.06 0.32 -0.02 -0.05 0.16 -0.01 -0.21 0.38 14 1 0.18 0.17 0.15 0.09 0.10 0.05 0.20 0.43 0.03 15 6 -0.14 0.06 0.09 -0.02 -0.02 0.03 -0.01 -0.02 0.02 16 1 -0.09 0.21 0.16 -0.03 -0.34 0.32 0.00 0.20 -0.15 17 1 -0.27 0.05 0.13 0.29 -0.03 -0.27 -0.21 -0.01 0.25 18 1 -0.20 -0.02 0.06 -0.31 0.28 0.04 0.15 -0.25 0.00 19 8 0.10 0.00 0.06 -0.01 -0.01 -0.05 -0.01 0.00 0.01 20 8 0.07 0.03 -0.13 0.01 0.01 0.02 -0.01 -0.01 0.01 21 8 -0.11 -0.01 0.01 0.00 0.00 0.02 0.04 0.00 -0.03 22 1 -0.13 -0.05 -0.03 0.00 0.00 0.00 0.05 0.04 0.03 7 8 9 A A A Frequencies -- 243.8007 260.9656 313.4397 Red. masses -- 1.4123 2.2118 2.7399 Frc consts -- 0.0495 0.0887 0.1586 IR Inten -- 0.8571 0.8822 1.1633 Atom AN X Y Z X Y Z X Y Z 1 1 -0.05 -0.21 -0.03 0.13 0.40 0.03 0.18 0.26 0.10 2 6 0.01 0.07 0.01 0.07 0.09 -0.03 0.12 0.05 0.02 3 1 -0.20 0.31 -0.04 0.29 -0.08 -0.06 0.29 -0.07 -0.03 4 1 0.31 0.16 0.12 -0.21 0.03 -0.04 -0.06 0.01 0.00 5 6 0.01 0.03 0.00 0.03 0.04 -0.04 0.05 0.03 0.01 6 6 0.01 -0.06 0.04 0.04 -0.06 -0.02 -0.01 0.03 -0.02 7 1 -0.05 -0.05 0.14 -0.04 -0.07 0.02 -0.02 0.02 -0.07 8 1 0.04 -0.16 0.03 0.08 -0.10 -0.02 0.00 0.08 -0.01 9 6 0.01 -0.04 0.00 0.03 -0.08 0.00 -0.08 0.01 0.01 10 1 0.02 -0.02 0.01 0.03 -0.10 -0.01 -0.07 0.01 0.00 11 6 0.03 0.01 0.00 0.10 0.03 0.05 -0.15 -0.11 0.00 12 1 -0.04 -0.11 -0.31 0.27 0.14 0.28 -0.33 -0.15 -0.04 13 1 -0.01 -0.15 0.29 0.02 0.26 -0.11 -0.04 -0.28 0.05 14 1 0.16 0.35 0.01 0.08 -0.19 0.05 -0.14 -0.10 0.01 15 6 0.03 0.06 -0.05 -0.03 0.11 -0.03 0.19 -0.04 -0.06 16 1 0.02 -0.13 0.07 0.00 0.35 -0.13 0.13 -0.07 -0.28 17 1 0.20 0.05 -0.27 -0.26 0.10 0.09 0.21 -0.02 0.07 18 1 -0.06 0.29 -0.02 0.09 -0.02 -0.03 0.40 -0.15 -0.05 19 8 -0.01 0.03 0.02 -0.05 0.04 -0.01 0.04 0.05 0.07 20 8 -0.04 -0.04 0.02 -0.09 -0.11 0.05 0.01 0.02 0.00 21 8 -0.05 -0.06 -0.05 -0.07 -0.08 0.00 -0.17 0.00 -0.02 22 1 -0.05 -0.06 0.01 -0.09 -0.13 0.01 -0.21 -0.09 -0.05 10 11 12 A A A Frequencies -- 336.2570 356.1686 411.0170 Red. masses -- 2.8062 3.2765 1.2125 Frc consts -- 0.1869 0.2449 0.1207 IR Inten -- 2.1110 3.5068 59.5252 Atom AN X Y Z X Y Z X Y Z 1 1 0.14 0.03 0.12 -0.18 0.30 -0.24 0.04 0.01 -0.01 2 6 0.11 -0.01 0.00 -0.15 0.18 0.01 0.03 0.01 -0.05 3 1 0.20 -0.04 -0.06 -0.25 0.34 -0.06 0.05 0.01 -0.07 4 1 0.10 -0.02 -0.04 -0.23 0.24 0.32 0.04 0.01 -0.05 5 6 0.02 -0.02 -0.02 0.03 -0.06 -0.01 -0.01 0.01 -0.05 6 6 0.02 -0.03 0.11 -0.01 0.01 -0.12 -0.01 -0.04 0.01 7 1 0.07 0.02 0.35 0.09 0.01 -0.30 -0.04 -0.03 0.15 8 1 0.12 -0.24 0.09 -0.12 0.19 -0.11 0.06 -0.16 0.00 9 6 -0.03 0.11 0.06 -0.05 0.02 -0.07 -0.03 0.00 0.00 10 1 0.02 0.16 0.07 -0.12 -0.02 -0.08 -0.02 0.02 0.00 11 6 -0.13 -0.06 -0.03 -0.05 0.01 0.00 -0.02 0.02 0.01 12 1 -0.31 -0.11 -0.13 -0.08 0.03 0.07 0.01 0.04 0.03 13 1 0.03 -0.26 -0.03 -0.06 0.02 0.00 -0.04 0.06 -0.03 14 1 -0.22 0.00 -0.05 -0.01 -0.07 0.01 -0.04 -0.01 0.00 15 6 -0.10 0.13 -0.03 -0.02 0.01 -0.01 -0.01 -0.05 0.00 16 1 -0.04 0.31 0.02 -0.01 0.02 0.02 -0.02 -0.10 0.02 17 1 -0.29 0.09 -0.13 -0.04 0.00 -0.06 0.06 -0.03 0.07 18 1 -0.09 0.20 -0.02 -0.05 0.04 -0.01 -0.05 -0.12 -0.02 19 8 0.03 -0.07 -0.12 0.14 -0.06 0.12 0.01 0.04 0.03 20 8 0.03 -0.14 0.01 0.09 -0.19 0.03 0.00 0.01 0.00 21 8 0.03 0.10 0.02 0.02 0.05 0.02 0.01 -0.02 -0.03 22 1 0.05 0.15 0.05 0.05 0.12 0.14 0.16 0.30 0.87 13 14 15 A A A Frequencies -- 424.5155 437.7523 482.8203 Red. masses -- 2.4998 2.0547 2.7362 Frc consts -- 0.2654 0.2320 0.3758 IR Inten -- 1.0816 34.8259 10.4672 Atom AN X Y Z X Y Z X Y Z 1 1 0.16 0.18 0.32 -0.07 -0.11 0.03 -0.02 0.03 0.03 2 6 0.09 0.05 0.13 -0.05 -0.05 0.09 -0.02 0.01 0.05 3 1 0.27 0.11 -0.10 -0.10 -0.12 0.21 -0.03 0.10 -0.03 4 1 0.07 0.08 0.26 -0.06 -0.08 0.00 0.00 0.04 0.17 5 6 -0.09 -0.10 0.06 0.04 0.02 0.10 -0.02 -0.08 0.02 6 6 -0.08 -0.01 0.00 0.00 0.08 -0.02 0.05 -0.03 -0.02 7 1 -0.02 -0.02 -0.12 0.02 0.03 -0.38 0.09 0.00 0.13 8 1 -0.15 0.10 0.01 -0.10 0.44 0.04 -0.04 -0.19 -0.05 9 6 -0.04 -0.02 0.00 0.02 -0.02 0.03 0.12 0.06 -0.14 10 1 -0.04 -0.01 0.00 0.03 0.01 0.03 0.16 -0.01 -0.14 11 6 -0.01 0.08 0.00 0.02 -0.01 0.01 0.14 -0.13 0.02 12 1 0.14 0.09 0.00 0.01 -0.01 0.00 -0.20 -0.10 0.18 13 1 -0.10 0.20 0.00 0.03 -0.02 -0.01 0.20 -0.29 0.14 14 1 0.00 0.13 0.00 -0.01 -0.02 0.00 0.39 -0.35 0.07 15 6 0.00 -0.01 -0.16 0.06 0.10 0.04 -0.04 -0.01 -0.05 16 1 -0.05 0.02 -0.38 0.07 0.16 0.02 -0.03 0.06 -0.06 17 1 -0.10 -0.05 -0.31 -0.02 0.07 -0.07 -0.13 -0.04 -0.13 18 1 0.26 0.15 -0.09 0.12 0.22 0.07 0.00 0.07 -0.02 19 8 -0.05 -0.11 0.02 -0.01 -0.04 -0.13 -0.06 -0.05 0.03 20 8 0.01 0.07 -0.02 0.03 -0.03 -0.01 -0.02 0.08 -0.01 21 8 0.10 -0.03 0.00 -0.07 -0.05 -0.07 -0.10 0.14 0.03 22 1 0.16 0.11 0.08 0.00 0.10 0.59 -0.15 0.00 0.36 16 17 18 A A A Frequencies -- 505.2832 613.7017 750.2228 Red. masses -- 2.5043 3.1162 5.0957 Frc consts -- 0.3767 0.6915 1.6898 IR Inten -- 0.9474 3.8183 4.9891 Atom AN X Y Z X Y Z X Y Z 1 1 0.05 0.13 -0.05 -0.06 0.12 -0.36 -0.03 -0.07 0.28 2 6 0.03 0.05 -0.08 0.00 -0.01 -0.01 -0.04 -0.05 0.25 3 1 0.08 0.14 -0.22 -0.17 0.11 0.03 -0.03 -0.07 0.27 4 1 0.02 0.08 0.08 -0.16 0.03 0.28 -0.03 -0.06 0.27 5 6 -0.02 -0.08 -0.07 0.18 -0.16 0.01 0.02 -0.10 0.01 6 6 0.08 0.10 0.07 0.17 -0.11 -0.09 0.10 -0.14 -0.06 7 1 0.10 0.04 -0.31 0.25 -0.09 -0.03 0.23 -0.15 -0.28 8 1 0.19 0.48 0.14 0.20 -0.13 -0.09 0.06 0.10 -0.03 9 6 0.09 0.03 0.19 -0.05 0.00 0.02 0.02 0.02 0.04 10 1 0.18 0.15 0.20 -0.19 -0.01 0.00 -0.06 0.06 0.02 11 6 0.04 -0.03 -0.01 -0.12 0.03 0.00 -0.01 0.01 0.01 12 1 0.02 -0.08 -0.13 -0.09 0.01 -0.07 -0.07 -0.02 -0.05 13 1 0.19 -0.14 -0.11 -0.05 0.01 -0.09 0.12 -0.09 -0.08 14 1 -0.18 0.06 -0.05 -0.26 0.08 -0.03 -0.16 0.01 -0.02 15 6 -0.12 -0.07 -0.05 0.08 0.05 0.06 -0.14 -0.13 -0.13 16 1 -0.07 -0.01 0.08 0.17 0.29 0.22 -0.17 -0.20 -0.18 17 1 -0.16 -0.08 -0.07 -0.18 -0.01 -0.11 -0.11 -0.14 -0.15 18 1 -0.24 -0.06 -0.07 -0.02 0.19 0.08 -0.10 -0.14 -0.12 19 8 -0.01 -0.03 0.07 -0.11 -0.02 0.02 0.08 0.36 -0.11 20 8 0.00 0.04 0.00 -0.08 0.13 0.00 -0.04 -0.06 0.03 21 8 -0.07 -0.05 -0.08 0.04 -0.02 0.00 0.01 0.04 0.00 22 1 -0.10 -0.13 0.03 0.07 0.07 0.00 0.00 0.03 -0.04 19 20 21 A A A Frequencies -- 843.6641 856.8623 920.8873 Red. masses -- 2.6167 2.3097 1.8855 Frc consts -- 1.0973 0.9991 0.9421 IR Inten -- 6.6733 0.1330 5.4163 Atom AN X Y Z X Y Z X Y Z 1 1 -0.04 -0.03 0.09 0.00 0.05 -0.14 0.01 0.09 -0.24 2 6 -0.02 0.00 0.17 0.02 -0.03 0.00 0.04 -0.04 0.01 3 1 -0.10 -0.07 0.33 -0.03 0.06 -0.03 -0.09 0.06 0.04 4 1 -0.07 -0.03 0.07 -0.05 0.00 0.18 -0.11 -0.02 0.23 5 6 0.00 0.15 -0.06 0.08 -0.08 0.01 0.04 -0.05 -0.01 6 6 0.13 0.14 -0.13 -0.01 0.20 0.11 -0.12 0.09 -0.04 7 1 0.02 0.20 0.43 0.09 0.25 0.30 -0.20 0.12 0.27 8 1 0.37 -0.36 -0.19 -0.03 -0.02 0.08 -0.08 -0.23 -0.09 9 6 0.02 0.02 0.01 -0.01 -0.01 -0.11 -0.08 -0.02 0.07 10 1 -0.17 -0.09 -0.01 0.18 -0.15 -0.07 -0.28 0.07 0.03 11 6 -0.02 0.01 0.02 -0.07 0.01 -0.04 0.12 -0.10 0.04 12 1 -0.02 -0.01 -0.05 -0.08 0.10 0.18 0.49 -0.17 -0.22 13 1 0.07 -0.03 -0.09 -0.34 0.16 0.23 0.15 0.03 -0.18 14 1 -0.18 0.04 -0.01 0.35 -0.07 0.03 -0.18 0.15 -0.02 15 6 -0.07 -0.01 -0.07 -0.01 -0.07 -0.04 0.03 -0.03 0.00 16 1 -0.10 -0.11 -0.08 0.10 0.18 0.15 0.08 0.12 0.07 17 1 0.05 0.03 0.07 -0.28 -0.12 -0.16 -0.13 -0.06 -0.09 18 1 -0.12 -0.16 -0.11 -0.17 0.03 -0.04 -0.02 0.07 0.01 19 8 -0.01 -0.11 0.02 0.02 0.08 -0.02 0.01 0.04 -0.01 20 8 0.02 0.01 -0.01 0.01 -0.01 0.00 0.01 -0.01 0.00 21 8 -0.02 -0.09 0.00 -0.01 -0.11 0.02 -0.02 0.06 -0.02 22 1 -0.02 -0.10 0.05 0.01 -0.08 0.02 -0.02 0.07 0.00 22 23 24 A A A Frequencies -- 955.5659 973.5757 1004.6077 Red. masses -- 1.4444 1.9914 1.6140 Frc consts -- 0.7771 1.1121 0.9597 IR Inten -- 0.5373 6.8035 3.2691 Atom AN X Y Z X Y Z X Y Z 1 1 0.04 0.15 0.30 0.02 0.06 0.01 0.01 -0.04 0.29 2 6 -0.06 -0.10 0.05 -0.01 -0.03 -0.05 -0.06 0.01 -0.05 3 1 0.13 0.16 -0.40 0.05 0.07 -0.23 0.16 0.00 -0.26 4 1 0.03 0.03 0.46 0.01 0.01 0.10 0.13 0.03 -0.13 5 6 -0.04 -0.03 -0.08 -0.05 -0.07 0.03 -0.08 -0.06 0.04 6 6 -0.01 0.01 0.00 -0.07 0.04 -0.07 0.11 0.06 -0.02 7 1 0.01 0.01 0.00 -0.01 0.08 0.17 0.42 0.14 0.14 8 1 0.05 0.01 0.00 -0.19 -0.21 -0.12 0.14 -0.05 -0.04 9 6 -0.01 0.00 0.00 0.05 0.12 0.01 -0.04 0.00 -0.02 10 1 0.04 0.00 0.01 -0.07 -0.01 0.00 -0.12 -0.03 -0.04 11 6 0.00 -0.01 -0.01 0.05 0.11 0.03 -0.01 -0.08 0.01 12 1 0.03 0.00 0.01 -0.44 0.06 0.00 0.35 -0.08 -0.08 13 1 -0.04 0.02 0.02 0.46 -0.31 -0.13 -0.18 0.16 -0.01 14 1 0.05 0.00 0.00 -0.21 -0.13 -0.01 -0.01 0.14 0.00 15 6 0.07 0.10 -0.02 0.01 0.02 0.07 -0.03 0.02 0.09 16 1 0.11 -0.02 0.26 -0.04 -0.03 -0.12 -0.13 -0.11 -0.23 17 1 0.23 0.18 0.36 0.05 0.00 -0.06 0.10 0.02 -0.07 18 1 -0.22 -0.24 -0.12 0.23 0.14 0.12 0.33 0.16 0.17 19 8 0.00 0.01 -0.01 0.01 0.05 -0.02 0.01 0.03 -0.01 20 8 0.00 0.00 0.00 0.01 -0.02 0.00 0.01 -0.01 0.00 21 8 0.00 0.00 0.00 0.00 -0.13 0.03 -0.01 0.00 0.00 22 1 0.00 0.01 0.00 0.02 -0.09 0.01 -0.02 -0.02 0.03 25 26 27 A A A Frequencies -- 1017.3435 1075.0466 1095.3322 Red. masses -- 1.2771 2.1388 1.6565 Frc consts -- 0.7788 1.4564 1.1709 IR Inten -- 0.6086 39.9120 2.7676 Atom AN X Y Z X Y Z X Y Z 1 1 -0.01 -0.14 0.48 0.00 0.04 0.06 -0.01 -0.03 0.15 2 6 -0.08 0.06 0.01 -0.02 -0.04 -0.01 -0.03 0.00 0.04 3 1 0.18 -0.12 -0.06 0.03 0.06 -0.16 0.02 -0.01 0.00 4 1 0.18 0.03 -0.33 0.01 0.01 0.13 0.01 0.00 0.02 5 6 0.00 0.00 -0.01 -0.03 0.01 -0.01 -0.04 0.00 -0.08 6 6 0.01 0.00 -0.01 -0.03 0.02 -0.07 -0.02 -0.01 -0.08 7 1 0.01 0.00 -0.01 -0.39 -0.03 0.05 -0.20 -0.02 0.04 8 1 -0.13 -0.04 -0.02 0.03 -0.18 -0.10 0.43 -0.05 -0.05 9 6 -0.01 0.00 -0.02 0.21 -0.09 0.02 -0.07 0.00 0.13 10 1 -0.13 0.00 -0.04 0.30 -0.04 0.03 0.20 -0.05 0.16 11 6 0.01 0.01 0.03 -0.14 0.02 0.06 0.03 0.01 -0.10 12 1 0.01 -0.03 -0.07 0.00 0.02 0.01 -0.13 0.10 0.18 13 1 0.12 -0.05 -0.08 -0.23 0.17 0.02 -0.07 -0.06 0.18 14 1 -0.15 0.03 0.00 -0.26 0.18 0.04 0.44 -0.21 -0.02 15 6 0.08 -0.06 -0.03 0.02 -0.04 0.04 0.04 -0.04 0.07 16 1 0.25 0.32 0.31 0.03 0.09 -0.04 0.07 0.16 -0.03 17 1 -0.30 -0.12 -0.10 -0.13 -0.08 -0.16 -0.14 -0.10 -0.19 18 1 -0.25 0.05 -0.06 0.11 0.17 0.10 0.16 0.24 0.14 19 8 0.00 0.00 0.02 0.01 0.02 0.00 0.01 0.01 0.01 20 8 0.00 0.00 0.00 0.01 -0.01 0.00 0.01 0.00 0.00 21 8 0.00 -0.01 0.01 0.02 0.08 -0.03 0.00 0.01 -0.02 22 1 0.00 0.00 0.01 -0.20 -0.44 0.16 0.09 0.24 -0.11 28 29 30 A A A Frequencies -- 1152.5995 1190.8373 1221.7609 Red. masses -- 2.0473 2.3418 2.5316 Frc consts -- 1.6024 1.9566 2.2265 IR Inten -- 5.2735 64.4230 22.4837 Atom AN X Y Z X Y Z X Y Z 1 1 0.06 0.21 0.04 0.02 0.12 -0.03 0.03 0.15 0.12 2 6 -0.01 -0.10 -0.04 0.01 -0.06 0.02 -0.06 -0.05 -0.08 3 1 0.02 0.17 -0.34 -0.05 0.09 -0.07 0.12 0.09 -0.38 4 1 0.01 0.01 0.34 -0.05 -0.01 0.27 0.16 0.05 0.07 5 6 0.00 0.14 0.04 -0.03 0.13 -0.08 0.14 0.11 0.21 6 6 0.10 0.02 0.08 0.00 -0.08 0.02 0.03 -0.03 -0.10 7 1 -0.16 -0.04 -0.05 -0.09 -0.12 -0.20 -0.08 -0.02 0.06 8 1 0.15 0.16 0.11 0.09 0.15 0.05 -0.49 -0.20 -0.16 9 6 -0.07 -0.14 -0.07 0.01 0.20 -0.09 0.01 0.08 0.13 10 1 -0.24 -0.21 -0.11 0.02 0.56 -0.07 0.06 -0.03 0.14 11 6 0.03 0.06 0.03 -0.01 -0.08 0.01 -0.02 -0.04 -0.06 12 1 -0.21 -0.01 -0.07 0.30 -0.07 -0.07 0.12 0.04 0.12 13 1 0.25 -0.15 -0.08 -0.14 0.16 -0.07 -0.19 0.06 0.12 14 1 -0.19 -0.10 0.00 0.04 0.18 0.01 0.25 0.00 -0.01 15 6 -0.03 -0.07 0.02 0.02 -0.06 0.05 -0.04 -0.03 -0.06 16 1 -0.03 0.06 -0.12 0.05 0.16 -0.06 -0.08 -0.12 -0.08 17 1 -0.17 -0.12 -0.20 -0.17 -0.12 -0.20 -0.10 -0.04 -0.03 18 1 0.05 0.15 0.07 0.07 0.21 0.10 -0.18 -0.15 -0.11 19 8 0.02 -0.01 -0.01 0.04 -0.02 0.00 0.02 -0.03 -0.02 20 8 -0.01 0.00 0.00 -0.03 0.01 0.01 -0.04 0.02 0.01 21 8 -0.01 0.05 -0.01 -0.01 -0.10 0.07 -0.01 -0.02 -0.01 22 1 0.08 0.26 -0.09 0.00 -0.10 0.03 0.06 0.15 -0.05 31 32 33 A A A Frequencies -- 1271.4456 1280.9796 1314.3043 Red. masses -- 3.5294 2.5615 1.1425 Frc consts -- 3.3616 2.4765 1.1628 IR Inten -- 21.5604 7.1961 62.4720 Atom AN X Y Z X Y Z X Y Z 1 1 0.01 0.02 -0.12 -0.03 -0.10 0.31 0.02 0.03 0.07 2 6 0.04 -0.01 0.01 -0.09 0.04 0.02 0.00 0.00 -0.01 3 1 -0.11 0.05 0.09 0.18 -0.16 -0.02 -0.02 -0.01 0.01 4 1 -0.12 -0.04 0.03 0.18 0.06 -0.07 0.02 0.01 0.03 5 6 -0.11 0.03 -0.05 0.22 -0.10 -0.10 0.01 0.00 0.01 6 6 -0.03 0.00 0.00 -0.03 0.06 0.05 0.01 0.00 0.02 7 1 0.66 0.13 0.09 -0.61 -0.05 -0.03 -0.07 -0.01 0.00 8 1 -0.29 -0.01 -0.03 0.08 0.02 0.05 0.01 0.04 0.03 9 6 0.01 -0.03 0.06 -0.01 -0.01 -0.05 -0.02 -0.02 0.03 10 1 -0.02 -0.35 0.05 0.00 0.15 -0.05 -0.61 0.31 -0.05 11 6 0.00 0.02 -0.01 0.01 0.00 0.02 0.01 0.02 -0.07 12 1 -0.03 0.03 0.04 -0.04 -0.02 -0.05 -0.05 0.07 0.07 13 1 0.03 -0.06 0.05 0.03 0.02 -0.04 -0.01 -0.08 0.11 14 1 0.01 -0.05 0.00 -0.06 0.01 0.00 0.21 -0.15 -0.03 15 6 0.04 -0.02 0.01 -0.09 0.04 0.04 0.00 0.00 0.00 16 1 0.09 0.15 0.07 -0.18 -0.17 -0.19 -0.01 -0.01 0.00 17 1 -0.03 -0.01 0.02 0.23 0.05 -0.08 0.00 0.00 0.00 18 1 -0.02 0.11 0.02 0.25 -0.09 0.06 0.00 -0.01 0.00 19 8 0.26 -0.08 -0.06 0.10 -0.05 -0.02 -0.01 0.00 0.00 20 8 -0.24 0.08 0.06 -0.12 0.05 0.03 0.00 0.00 0.00 21 8 0.01 0.03 -0.03 0.00 0.00 0.02 0.04 0.02 0.00 22 1 -0.08 -0.19 0.06 0.03 0.08 -0.03 -0.21 -0.57 0.21 34 35 36 A A A Frequencies -- 1320.1800 1356.1858 1397.8350 Red. masses -- 1.7860 1.5532 1.2312 Frc consts -- 1.8340 1.6831 1.4174 IR Inten -- 10.4858 7.8426 0.6443 Atom AN X Y Z X Y Z X Y Z 1 1 -0.03 -0.02 -0.21 -0.02 0.07 0.00 0.01 -0.03 0.02 2 6 0.02 0.02 -0.02 -0.04 -0.02 0.01 0.01 0.00 0.00 3 1 0.05 0.05 -0.11 0.10 -0.01 -0.12 -0.03 -0.01 0.04 4 1 -0.01 -0.02 -0.18 0.15 0.03 -0.02 -0.04 0.00 0.05 5 6 -0.09 -0.06 0.18 0.11 0.06 0.01 -0.01 0.00 -0.02 6 6 0.01 0.02 -0.05 -0.13 -0.03 -0.03 0.03 0.03 -0.01 7 1 -0.33 -0.03 0.04 0.59 0.13 0.12 0.16 0.05 0.00 8 1 0.66 0.04 0.01 0.31 0.10 0.03 -0.29 -0.16 -0.07 9 6 -0.02 -0.02 -0.05 -0.06 -0.05 -0.02 0.01 -0.11 0.01 10 1 0.13 0.39 -0.02 0.42 0.24 0.06 0.10 0.69 0.03 11 6 0.01 0.01 0.01 0.00 0.04 0.03 0.06 -0.01 -0.03 12 1 -0.03 -0.02 -0.06 0.03 -0.02 -0.10 -0.31 0.02 0.10 13 1 0.03 0.02 -0.04 0.16 -0.11 -0.04 -0.19 0.15 0.18 14 1 -0.01 -0.01 0.01 -0.01 -0.10 0.03 -0.27 0.03 -0.07 15 6 0.03 0.02 -0.06 -0.02 -0.01 0.00 0.00 -0.01 0.00 16 1 0.06 -0.08 0.17 -0.03 0.00 -0.07 0.01 0.06 -0.02 17 1 -0.11 0.03 0.17 0.01 -0.02 -0.09 0.05 0.01 0.02 18 1 -0.14 -0.07 -0.09 -0.01 -0.05 -0.01 0.00 0.04 0.01 19 8 0.08 0.00 -0.03 -0.03 -0.01 0.01 0.00 0.00 0.00 20 8 -0.06 0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 21 8 0.00 -0.01 0.02 0.02 0.01 0.00 -0.02 0.00 0.02 22 1 0.01 0.02 0.00 -0.10 -0.27 0.09 0.07 0.21 -0.07 37 38 39 A A A Frequencies -- 1409.3953 1419.2713 1424.5460 Red. masses -- 1.3082 1.2953 1.2409 Frc consts -- 1.5311 1.5373 1.4837 IR Inten -- 20.0546 17.9864 17.3101 Atom AN X Y Z X Y Z X Y Z 1 1 0.07 -0.13 0.30 0.02 -0.15 0.14 0.07 -0.21 0.34 2 6 0.01 0.02 -0.09 0.02 0.02 -0.04 0.02 0.03 -0.10 3 1 -0.10 -0.18 0.23 -0.06 -0.07 0.13 -0.10 -0.19 0.25 4 1 -0.10 0.09 0.35 -0.16 0.02 0.18 -0.17 0.09 0.39 5 6 0.01 0.01 0.05 -0.03 -0.01 -0.02 0.01 0.00 0.02 6 6 -0.01 -0.01 -0.02 0.07 0.02 -0.01 -0.03 -0.02 -0.01 7 1 0.01 0.01 0.06 -0.11 0.00 0.01 0.05 0.02 0.13 8 1 0.08 0.05 0.00 -0.30 -0.08 -0.05 0.17 0.17 0.04 9 6 0.01 0.00 0.00 -0.04 -0.05 0.00 0.00 0.02 -0.01 10 1 0.04 0.01 0.00 0.28 0.27 0.05 -0.01 -0.13 -0.01 11 6 -0.02 0.01 0.01 -0.08 0.05 0.03 0.05 -0.03 0.00 12 1 0.06 0.00 -0.03 0.37 -0.02 -0.23 -0.20 -0.01 0.07 13 1 0.04 -0.04 -0.04 0.25 -0.26 -0.11 -0.12 0.15 0.04 14 1 0.06 -0.02 0.02 0.29 -0.26 0.09 -0.17 0.11 -0.04 15 6 -0.07 -0.07 -0.07 0.03 0.03 0.03 0.05 0.04 0.03 16 1 0.12 0.32 0.29 -0.04 -0.13 -0.12 -0.07 -0.27 -0.14 17 1 0.36 0.06 0.32 -0.14 -0.02 -0.09 -0.29 -0.04 -0.18 18 1 0.28 0.29 0.06 -0.12 -0.08 -0.02 -0.18 -0.20 -0.06 19 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 22 1 0.01 0.03 -0.01 0.00 0.00 0.00 -0.02 -0.05 0.01 40 41 42 A A A Frequencies -- 1451.9734 1464.9931 1482.6081 Red. masses -- 1.5998 1.0900 1.0561 Frc consts -- 1.9871 1.3783 1.3677 IR Inten -- 37.4948 4.1193 2.9214 Atom AN X Y Z X Y Z X Y Z 1 1 0.03 0.08 0.07 -0.02 -0.10 -0.01 -0.04 0.21 -0.22 2 6 0.00 0.00 -0.01 0.01 0.00 0.02 -0.04 0.00 0.00 3 1 -0.05 -0.03 0.06 0.01 0.14 -0.13 0.15 -0.31 0.16 4 1 0.07 0.02 0.02 -0.16 -0.07 -0.12 0.44 0.13 0.13 5 6 0.02 0.00 0.00 0.00 -0.01 -0.01 -0.01 -0.01 -0.03 6 6 -0.10 0.00 0.01 0.02 -0.05 -0.05 0.01 -0.02 -0.01 7 1 0.27 0.06 -0.03 -0.10 0.04 0.61 -0.04 0.02 0.25 8 1 0.25 -0.03 0.03 -0.15 0.61 0.05 -0.10 0.24 0.02 9 6 0.17 -0.05 0.00 0.03 -0.01 0.00 0.02 0.00 0.00 10 1 -0.49 0.18 -0.10 -0.06 0.07 -0.01 -0.03 0.01 -0.01 11 6 -0.09 0.01 -0.02 -0.01 0.01 0.00 0.00 0.01 0.00 12 1 0.25 0.11 0.15 0.03 -0.01 -0.04 0.02 -0.03 -0.09 13 1 0.11 -0.22 -0.03 -0.03 0.00 0.04 -0.04 0.02 0.04 14 1 0.20 0.09 0.03 -0.01 -0.06 0.00 -0.02 -0.10 0.00 15 6 0.01 0.02 0.01 -0.01 0.00 0.01 0.03 -0.01 -0.02 16 1 -0.02 -0.07 -0.01 0.03 0.14 0.05 -0.05 -0.22 -0.09 17 1 -0.07 -0.01 -0.09 0.14 -0.01 -0.16 -0.24 0.02 0.35 18 1 -0.02 -0.10 -0.02 0.05 -0.15 -0.01 -0.07 0.35 0.04 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 -0.05 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 22 1 0.16 0.46 -0.15 0.03 0.08 -0.03 0.02 0.05 -0.02 43 44 45 A A A Frequencies -- 1492.0191 1500.0078 1502.2540 Red. masses -- 1.0628 1.0528 1.0825 Frc consts -- 1.3940 1.3957 1.4393 IR Inten -- 3.9358 5.0444 3.8716 Atom AN X Y Z X Y Z X Y Z 1 1 -0.05 -0.14 -0.08 0.10 0.34 0.15 -0.01 0.25 -0.18 2 6 0.00 0.01 0.01 0.00 -0.03 -0.01 -0.02 0.00 -0.02 3 1 0.13 -0.06 -0.05 -0.28 0.10 0.15 0.06 -0.30 0.22 4 1 -0.04 0.01 0.06 0.15 -0.02 -0.13 0.41 0.14 0.16 5 6 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.06 -0.01 0.02 6 6 0.02 0.00 0.00 0.02 0.00 0.00 0.02 0.00 0.00 7 1 -0.06 0.00 0.06 -0.02 0.00 0.05 -0.05 -0.01 -0.01 8 1 -0.04 0.06 0.00 -0.07 0.04 -0.01 -0.01 -0.02 -0.01 9 6 -0.04 -0.01 -0.02 -0.02 0.00 -0.01 -0.01 0.00 0.00 10 1 0.13 0.02 0.00 0.13 0.02 0.01 0.04 -0.01 0.01 11 6 -0.01 -0.02 -0.04 0.00 0.00 -0.01 0.00 -0.01 0.00 12 1 0.19 0.24 0.58 0.07 0.05 0.13 -0.02 0.01 0.05 13 1 0.21 -0.37 0.09 0.04 -0.10 0.06 0.03 0.00 -0.05 14 1 -0.14 0.47 -0.06 -0.08 0.08 -0.02 0.03 0.08 0.00 15 6 0.01 -0.01 0.00 -0.02 0.03 -0.03 -0.01 0.01 0.03 16 1 -0.02 0.01 -0.10 0.03 -0.29 0.47 0.07 0.33 0.01 17 1 0.01 0.01 0.09 -0.26 -0.03 -0.09 0.31 -0.02 -0.40 18 1 -0.09 0.11 0.01 0.46 -0.15 0.03 -0.05 -0.39 -0.06 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.02 -0.07 0.03 -0.01 -0.03 0.01 -0.01 -0.02 0.01 46 47 48 A A A Frequencies -- 1507.5017 1524.0428 3002.9502 Red. masses -- 1.0519 1.0556 1.0822 Frc consts -- 1.4085 1.4446 5.7496 IR Inten -- 3.4644 9.5630 36.6651 Atom AN X Y Z X Y Z X Y Z 1 1 -0.02 -0.05 -0.03 -0.16 -0.40 -0.31 0.02 0.00 0.00 2 6 0.00 0.00 0.00 -0.01 0.03 0.02 0.00 0.00 0.00 3 1 0.05 -0.04 -0.01 0.44 -0.22 -0.18 -0.04 -0.05 -0.04 4 1 0.00 0.01 0.04 -0.08 0.06 0.24 -0.01 0.02 -0.01 5 6 0.00 0.00 0.01 -0.01 0.04 -0.01 0.00 0.00 0.00 6 6 -0.01 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.01 7 1 -0.02 -0.02 -0.08 0.06 0.00 -0.06 -0.01 0.01 0.00 8 1 0.09 -0.05 0.00 -0.04 -0.06 -0.01 0.01 0.02 -0.10 9 6 0.01 0.03 -0.01 0.01 0.00 0.01 0.01 0.00 -0.08 10 1 -0.01 -0.08 -0.02 -0.07 0.00 0.00 -0.15 -0.02 0.97 11 6 0.02 0.04 -0.03 0.00 0.00 0.00 0.00 0.00 0.01 12 1 0.36 0.03 -0.07 -0.04 -0.02 -0.03 0.00 0.04 -0.02 13 1 -0.16 -0.22 0.60 -0.01 0.04 -0.05 -0.02 -0.02 -0.01 14 1 -0.46 -0.40 -0.08 0.06 -0.01 0.01 0.01 0.00 -0.06 15 6 0.00 0.00 0.00 -0.02 0.02 -0.02 0.00 0.00 0.00 16 1 0.01 0.05 0.01 0.04 -0.16 0.36 0.00 0.00 0.00 17 1 0.04 0.00 -0.06 -0.16 -0.03 -0.12 0.00 0.00 0.00 18 1 -0.01 -0.06 -0.01 0.35 -0.14 0.02 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.01 0.02 -0.01 0.00 0.01 0.00 0.00 0.01 0.00 49 50 51 A A A Frequencies -- 3050.4550 3054.0466 3061.4975 Red. masses -- 1.0517 1.0438 1.0360 Frc consts -- 5.7659 5.7360 5.7210 IR Inten -- 4.8928 24.6391 17.7512 Atom AN X Y Z X Y Z X Y Z 1 1 -0.02 0.01 0.00 -0.01 0.00 0.00 -0.14 0.03 0.03 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 3 1 0.01 0.01 0.01 0.00 0.00 0.00 0.09 0.09 0.08 4 1 0.01 -0.04 0.01 0.01 -0.02 0.01 0.04 -0.19 0.04 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.01 -0.03 -0.04 0.01 -0.02 -0.03 0.00 -0.01 -0.01 7 1 -0.09 0.51 -0.09 -0.06 0.34 -0.06 -0.02 0.11 -0.02 8 1 -0.05 -0.10 0.58 -0.03 -0.07 0.43 -0.01 -0.02 0.13 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.01 0.00 0.06 0.00 0.00 0.04 0.00 0.00 0.03 11 6 -0.02 0.01 0.01 0.03 -0.02 -0.01 0.00 0.00 0.00 12 1 0.02 -0.32 0.13 -0.03 0.44 -0.18 0.00 0.03 -0.01 13 1 0.19 0.16 0.12 -0.28 -0.23 -0.17 -0.02 -0.02 -0.01 14 1 0.05 -0.01 -0.39 -0.08 0.01 0.52 0.00 0.00 0.03 15 6 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 -0.03 -0.03 16 1 -0.06 0.02 0.02 -0.07 0.02 0.02 0.45 -0.12 -0.12 17 1 0.01 -0.08 0.01 0.01 -0.09 0.02 -0.08 0.55 -0.09 18 1 0.01 0.02 -0.08 0.02 0.02 -0.10 -0.10 -0.12 0.56 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 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 -- 3067.1597 3100.4885 3129.0593 Red. masses -- 1.0366 1.1024 1.1023 Frc consts -- 5.7455 6.2441 6.3590 IR Inten -- 8.2715 10.9871 28.4103 Atom AN X Y Z X Y Z X Y Z 1 1 0.47 -0.08 -0.10 0.03 0.00 -0.01 -0.02 0.00 0.00 2 6 0.00 -0.02 0.05 0.00 0.00 0.00 0.00 0.00 0.00 3 1 -0.30 -0.32 -0.29 -0.02 -0.02 -0.02 -0.01 -0.01 -0.01 4 1 -0.14 0.59 -0.13 0.00 0.00 0.00 0.00 -0.02 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 -0.01 0.01 -0.07 0.06 0.00 0.01 -0.01 7 1 -0.01 0.04 -0.01 -0.13 0.74 -0.11 0.01 -0.08 0.01 8 1 -0.01 -0.02 0.11 0.05 0.09 -0.62 0.00 -0.01 0.06 9 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 10 1 0.01 0.00 -0.05 0.01 0.00 -0.06 -0.01 0.00 0.08 11 6 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.04 -0.08 12 1 0.00 0.00 0.00 0.00 -0.07 0.03 0.04 -0.63 0.23 13 1 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.11 0.10 0.05 14 1 0.00 0.00 0.01 -0.01 0.00 0.08 -0.11 0.03 0.70 15 6 -0.01 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 16 1 0.14 -0.04 -0.04 0.01 0.00 0.00 0.00 0.00 0.00 17 1 -0.02 0.15 -0.03 0.01 -0.05 0.01 0.00 0.03 0.00 18 1 -0.03 -0.03 0.17 -0.01 -0.01 0.06 0.01 0.01 -0.03 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3139.5124 3142.0119 3144.5897 Red. masses -- 1.1024 1.1022 1.1018 Frc consts -- 6.4022 6.4110 6.4191 IR Inten -- 14.4166 15.5848 17.1045 Atom AN X Y Z X Y Z X Y Z 1 1 0.11 -0.01 -0.02 0.03 0.00 -0.01 -0.27 0.03 0.06 2 6 0.00 0.03 0.01 0.00 0.01 0.00 0.01 -0.08 -0.02 3 1 -0.10 -0.09 -0.09 -0.05 -0.05 -0.05 0.33 0.32 0.31 4 1 0.04 -0.19 0.05 0.02 -0.10 0.02 -0.15 0.66 -0.16 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 -0.01 0.05 -0.01 0.00 0.02 0.00 -0.01 0.05 -0.01 8 1 0.00 0.01 -0.05 0.00 0.00 -0.01 0.00 0.00 -0.02 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 -0.02 0.00 0.00 0.02 -0.01 0.00 0.03 11 6 0.00 0.00 0.00 -0.04 -0.07 -0.03 -0.01 -0.01 -0.01 12 1 0.00 0.02 -0.01 -0.04 0.40 -0.17 0.00 0.05 -0.02 13 1 -0.01 -0.01 -0.01 0.61 0.48 0.35 0.08 0.07 0.05 14 1 0.00 0.00 -0.03 -0.04 -0.01 0.23 -0.01 0.00 0.04 15 6 0.00 -0.07 0.06 0.00 0.00 0.00 -0.01 -0.01 0.02 16 1 -0.06 0.00 0.03 0.00 0.00 0.00 0.12 -0.03 -0.03 17 1 -0.10 0.69 -0.11 0.00 -0.02 0.00 -0.02 0.16 -0.02 18 1 0.11 0.11 -0.61 0.00 0.00 0.02 0.04 0.05 -0.23 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3151.7258 3155.3754 3868.8964 Red. masses -- 1.1031 1.1025 1.0662 Frc consts -- 6.4559 6.4675 9.4030 IR Inten -- 6.0716 16.0711 98.4904 Atom AN X Y Z X Y Z X Y Z 1 1 -0.30 0.06 0.07 0.71 -0.13 -0.16 0.00 0.00 0.00 2 6 0.04 0.02 0.01 -0.08 0.00 -0.01 0.00 0.00 0.00 3 1 -0.19 -0.20 -0.19 0.26 0.29 0.27 0.00 0.00 0.00 4 1 0.02 -0.04 0.01 0.02 -0.17 0.04 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 8 1 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 -0.03 0.00 0.00 0.03 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 13 1 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 15 6 -0.07 0.03 0.04 -0.03 0.02 0.02 0.00 0.00 0.00 16 1 0.72 -0.18 -0.17 0.36 -0.09 -0.09 0.00 0.00 0.00 17 1 0.03 -0.28 0.05 0.02 -0.15 0.03 0.00 0.00 0.00 18 1 0.05 0.08 -0.34 0.02 0.03 -0.15 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.06 -0.03 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.92 0.39 0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 1 and mass 1.00783 Atom 2 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 Atom 21 has atomic number 8 and mass 15.99491 Atom 22 has atomic number 1 and mass 1.00783 Molecular mass: 133.08647 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 700.705361721.367991988.27368 X 0.99988 0.01561 -0.00036 Y -0.01560 0.99970 0.01869 Z 0.00065 -0.01868 0.99983 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.12361 0.05032 0.04356 Rotational constants (GHZ): 2.57561 1.04843 0.90769 Zero-point vibrational energy 499549.5 (Joules/Mol) 119.39520 (Kcal/Mol) Warning -- explicit consideration of 17 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 34.64 153.07 169.97 263.64 309.02 (Kelvin) 345.60 350.77 375.47 450.97 483.80 512.45 591.36 610.78 629.83 694.67 726.99 882.98 1079.40 1213.84 1232.83 1324.95 1374.84 1400.76 1445.40 1463.73 1546.75 1575.94 1658.33 1713.35 1757.84 1829.32 1843.04 1890.99 1899.44 1951.25 2011.17 2027.80 2042.01 2049.60 2089.06 2107.80 2133.14 2146.68 2158.17 2161.41 2168.96 2192.75 4320.57 4388.92 4394.09 4404.81 4412.95 4460.91 4502.01 4517.05 4520.65 4524.36 4534.62 4539.88 5566.47 Zero-point correction= 0.190268 (Hartree/Particle) Thermal correction to Energy= 0.201270 Thermal correction to Enthalpy= 0.202214 Thermal correction to Gibbs Free Energy= 0.153147 Sum of electronic and zero-point Energies= -461.860999 Sum of electronic and thermal Energies= -461.849997 Sum of electronic and thermal Enthalpies= -461.849053 Sum of electronic and thermal Free Energies= -461.898120 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 126.299 40.291 103.269 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.570 Rotational 0.889 2.981 29.263 Vibrational 124.521 34.329 32.059 Vibration 1 0.593 1.985 6.266 Vibration 2 0.605 1.944 3.334 Vibration 3 0.608 1.934 3.131 Vibration 4 0.631 1.863 2.295 Vibration 5 0.645 1.818 2.003 Vibration 6 0.657 1.779 1.801 Vibration 7 0.659 1.773 1.775 Vibration 8 0.669 1.744 1.655 Vibration 9 0.701 1.648 1.344 Vibration 10 0.717 1.603 1.230 Vibration 11 0.732 1.563 1.139 Vibration 12 0.775 1.446 0.923 Vibration 13 0.787 1.417 0.877 Vibration 14 0.798 1.388 0.834 Vibration 15 0.839 1.288 0.703 Vibration 16 0.861 1.238 0.645 Vibration 17 0.973 1.003 0.427 Q Log10(Q) Ln(Q) Total Bot 0.360799D-70 -70.442734 -162.200390 Total V=0 0.118699D+18 17.074448 39.315370 Vib (Bot) 0.539251D-84 -84.268209 -194.034723 Vib (Bot) 1 0.860342D+01 0.934671 2.152160 Vib (Bot) 2 0.192662D+01 0.284796 0.655768 Vib (Bot) 3 0.173062D+01 0.238201 0.548477 Vib (Bot) 4 0.109488D+01 0.039367 0.090646 Vib (Bot) 5 0.922940D+00 -0.034826 -0.080191 Vib (Bot) 6 0.816242D+00 -0.088181 -0.203045 Vib (Bot) 7 0.802865D+00 -0.095358 -0.219569 Vib (Bot) 8 0.743927D+00 -0.128470 -0.295812 Vib (Bot) 9 0.602074D+00 -0.220350 -0.507375 Vib (Bot) 10 0.553513D+00 -0.256872 -0.591470 Vib (Bot) 11 0.515926D+00 -0.287413 -0.661792 Vib (Bot) 12 0.430122D+00 -0.366408 -0.843686 Vib (Bot) 13 0.412191D+00 -0.384901 -0.886267 Vib (Bot) 14 0.395612D+00 -0.402731 -0.927322 Vib (Bot) 15 0.345556D+00 -0.461481 -1.062600 Vib (Bot) 16 0.323741D+00 -0.489802 -1.127811 Vib (Bot) 17 0.239875D+00 -0.620014 -1.427636 Vib (V=0) 0.177408D+04 3.248973 7.481037 Vib (V=0) 1 0.911794D+01 0.959897 2.210244 Vib (V=0) 2 0.249044D+01 0.396277 0.912461 Vib (V=0) 3 0.230140D+01 0.361991 0.833516 Vib (V=0) 4 0.170365D+01 0.231379 0.532771 Vib (V=0) 5 0.154968D+01 0.190241 0.438046 Vib (V=0) 6 0.145721D+01 0.163522 0.376524 Vib (V=0) 7 0.144583D+01 0.160117 0.368683 Vib (V=0) 8 0.139634D+01 0.144992 0.333855 Vib (V=0) 9 0.128262D+01 0.108098 0.248904 Vib (V=0) 10 0.124591D+01 0.095485 0.219863 Vib (V=0) 11 0.121846D+01 0.085810 0.197585 Vib (V=0) 12 0.115955D+01 0.064289 0.148031 Vib (V=0) 13 0.114800D+01 0.059941 0.138020 Vib (V=0) 14 0.113758D+01 0.055982 0.128904 Vib (V=0) 15 0.110779D+01 0.044458 0.102367 Vib (V=0) 16 0.109566D+01 0.039675 0.091355 Vib (V=0) 17 0.105456D+01 0.023073 0.053126 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.603471D+08 7.780656 17.915623 Rotational 0.554356D+06 5.743789 13.225563 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000006368 0.000002288 -0.000001083 2 6 -0.000002101 0.000001606 -0.000002177 3 1 -0.000000072 0.000001905 0.000000907 4 1 -0.000001437 -0.000002617 -0.000000471 5 6 0.000015375 -0.000004150 -0.000004848 6 6 -0.000008583 -0.000006094 0.000000514 7 1 -0.000000464 -0.000003125 0.000001210 8 1 0.000002451 0.000001658 -0.000003434 9 6 0.000002232 0.000039309 -0.000010704 10 1 0.000000781 -0.000004529 0.000005924 11 6 0.000000040 -0.000003982 0.000001189 12 1 0.000000016 -0.000003614 0.000003174 13 1 0.000003711 0.000002052 0.000003374 14 1 0.000001200 0.000000529 -0.000000796 15 6 -0.000002942 0.000000214 0.000003317 16 1 -0.000004258 0.000000920 -0.000002204 17 1 0.000001906 -0.000001202 -0.000000261 18 1 0.000001968 0.000002388 -0.000004214 19 8 -0.000012301 0.000003028 0.000004678 20 8 0.000006884 -0.000005375 -0.000002640 21 8 0.000009308 -0.000023517 0.000008988 22 1 -0.000007346 0.000002307 -0.000000440 ------------------------------------------------------------------- Cartesian Forces: Max 0.000039309 RMS 0.000007185 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000022182 RMS 0.000003665 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00039 0.00195 0.00269 0.00281 0.00443 Eigenvalues --- 0.00654 0.00753 0.03496 0.03775 0.03897 Eigenvalues --- 0.04243 0.04382 0.04473 0.04488 0.04532 Eigenvalues --- 0.04610 0.04687 0.05875 0.06619 0.07087 Eigenvalues --- 0.07423 0.07805 0.10855 0.12238 0.12452 Eigenvalues --- 0.12618 0.13209 0.13632 0.14206 0.14486 Eigenvalues --- 0.14658 0.14981 0.17473 0.17794 0.18479 Eigenvalues --- 0.20017 0.20309 0.21677 0.23862 0.27027 Eigenvalues --- 0.28932 0.30452 0.31479 0.31903 0.33439 Eigenvalues --- 0.33841 0.34010 0.34048 0.34207 0.34276 Eigenvalues --- 0.34361 0.34466 0.34816 0.34917 0.35013 Eigenvalues --- 0.35600 0.37924 0.39224 0.52686 0.54014 Angle between quadratic step and forces= 81.05 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00024853 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05570 0.00001 0.00000 0.00002 0.00002 2.05572 R2 2.05667 0.00000 0.00000 0.00001 0.00001 2.05668 R3 2.05917 0.00000 0.00000 0.00001 0.00001 2.05918 R4 2.87085 0.00000 0.00000 0.00000 0.00000 2.87085 R5 2.89031 0.00000 0.00000 -0.00002 -0.00002 2.89029 R6 2.87038 0.00000 0.00000 0.00001 0.00001 2.87039 R7 2.80359 0.00000 0.00000 0.00002 0.00002 2.80361 R8 2.06392 0.00000 0.00000 0.00001 0.00001 2.06392 R9 2.06539 0.00000 0.00000 0.00001 0.00001 2.06540 R10 2.89171 0.00001 0.00000 0.00006 0.00006 2.89177 R11 2.07281 0.00001 0.00000 0.00002 0.00002 2.07283 R12 2.86667 0.00001 0.00000 0.00003 0.00003 2.86670 R13 2.67644 -0.00002 0.00000 -0.00009 -0.00009 2.67635 R14 2.05995 0.00000 0.00000 0.00001 0.00001 2.05996 R15 2.05721 0.00000 0.00000 0.00001 0.00001 2.05722 R16 2.06133 0.00000 0.00000 0.00001 0.00001 2.06134 R17 2.05619 0.00000 0.00000 0.00001 0.00001 2.05620 R18 2.05906 0.00000 0.00000 0.00000 0.00000 2.05906 R19 2.05874 0.00000 0.00000 0.00001 0.00001 2.05875 R20 2.45273 -0.00001 0.00000 -0.00002 -0.00002 2.45270 R21 1.81236 0.00001 0.00000 0.00002 0.00002 1.81238 A1 1.89298 0.00000 0.00000 0.00000 0.00000 1.89299 A2 1.89646 0.00000 0.00000 0.00000 0.00000 1.89646 A3 1.92332 0.00000 0.00000 -0.00005 -0.00005 1.92328 A4 1.89357 0.00000 0.00000 0.00002 0.00002 1.89359 A5 1.94810 0.00000 0.00000 0.00001 0.00001 1.94811 A6 1.90846 0.00000 0.00000 0.00002 0.00002 1.90848 A7 1.98442 0.00000 0.00000 0.00004 0.00004 1.98446 A8 1.94949 0.00000 0.00000 -0.00002 -0.00002 1.94947 A9 1.88652 0.00000 0.00000 -0.00006 -0.00006 1.88646 A10 1.93403 0.00000 0.00000 0.00001 0.00001 1.93405 A11 1.81832 0.00000 0.00000 0.00004 0.00004 1.81836 A12 1.88302 0.00000 0.00000 -0.00001 -0.00001 1.88301 A13 1.85233 0.00000 0.00000 -0.00001 -0.00001 1.85232 A14 1.90178 0.00000 0.00000 0.00002 0.00002 1.90180 A15 2.05767 0.00001 0.00000 0.00002 0.00002 2.05769 A16 1.86546 0.00000 0.00000 0.00001 0.00001 1.86547 A17 1.89482 0.00000 0.00000 0.00000 0.00000 1.89481 A18 1.88328 0.00000 0.00000 -0.00003 -0.00003 1.88325 A19 1.90843 0.00000 0.00000 -0.00002 -0.00002 1.90840 A20 1.93396 0.00000 0.00000 -0.00004 -0.00004 1.93392 A21 1.96039 0.00000 0.00000 0.00004 0.00004 1.96042 A22 1.88791 0.00000 0.00000 -0.00004 -0.00004 1.88787 A23 1.91082 0.00000 0.00000 0.00004 0.00004 1.91086 A24 1.86057 0.00000 0.00000 0.00003 0.00003 1.86060 A25 1.93541 0.00000 0.00000 0.00000 0.00000 1.93540 A26 1.91734 0.00000 0.00000 0.00001 0.00001 1.91735 A27 1.92493 0.00000 0.00000 0.00000 0.00000 1.92493 A28 1.89653 0.00000 0.00000 0.00000 0.00000 1.89652 A29 1.89958 0.00000 0.00000 0.00001 0.00001 1.89958 A30 1.88918 0.00000 0.00000 -0.00001 -0.00001 1.88917 A31 1.92775 0.00000 0.00000 0.00003 0.00003 1.92778 A32 1.90979 0.00000 0.00000 -0.00002 -0.00002 1.90977 A33 1.93369 0.00000 0.00000 -0.00002 -0.00002 1.93367 A34 1.89529 0.00000 0.00000 0.00002 0.00002 1.89530 A35 1.90239 0.00000 0.00000 -0.00001 -0.00001 1.90238 A36 1.89421 0.00000 0.00000 0.00000 0.00000 1.89421 A37 1.98508 -0.00001 0.00000 0.00000 0.00000 1.98508 A38 1.90291 0.00000 0.00000 0.00000 0.00000 1.90291 D1 -3.12314 0.00000 0.00000 -0.00038 -0.00038 -3.12352 D2 -0.91847 0.00000 0.00000 -0.00035 -0.00035 -0.91882 D3 1.15044 0.00000 0.00000 -0.00041 -0.00041 1.15003 D4 1.05556 0.00000 0.00000 -0.00036 -0.00036 1.05520 D5 -3.02295 0.00000 0.00000 -0.00033 -0.00033 -3.02328 D6 -0.95404 0.00000 0.00000 -0.00039 -0.00039 -0.95443 D7 -1.03971 0.00000 0.00000 -0.00040 -0.00040 -1.04011 D8 1.16496 0.00000 0.00000 -0.00036 -0.00036 1.16460 D9 -3.04931 0.00000 0.00000 -0.00043 -0.00043 -3.04974 D10 1.11900 0.00000 0.00000 -0.00029 -0.00029 1.11870 D11 3.12219 0.00000 0.00000 -0.00028 -0.00028 3.12191 D12 -1.00817 0.00000 0.00000 -0.00029 -0.00029 -1.00847 D13 -1.09379 0.00000 0.00000 -0.00030 -0.00030 -1.09409 D14 0.90941 0.00000 0.00000 -0.00029 -0.00029 0.90911 D15 3.06223 0.00000 0.00000 -0.00031 -0.00031 3.06192 D16 -3.11463 0.00000 0.00000 -0.00032 -0.00032 -3.11495 D17 -1.11143 0.00000 0.00000 -0.00031 -0.00031 -1.11174 D18 1.04139 0.00000 0.00000 -0.00032 -0.00032 1.04107 D19 0.99807 0.00000 0.00000 -0.00024 -0.00024 0.99783 D20 -1.08746 0.00000 0.00000 -0.00027 -0.00027 -1.08773 D21 3.10785 0.00000 0.00000 -0.00024 -0.00024 3.10761 D22 -3.05317 0.00000 0.00000 -0.00019 -0.00019 -3.05336 D23 1.14448 0.00000 0.00000 -0.00022 -0.00022 1.14426 D24 -0.94339 0.00000 0.00000 -0.00020 -0.00020 -0.94359 D25 -1.07292 0.00000 0.00000 -0.00014 -0.00014 -1.07306 D26 3.12474 0.00000 0.00000 -0.00017 -0.00017 3.12456 D27 1.03686 0.00000 0.00000 -0.00015 -0.00015 1.03671 D28 -1.03430 0.00000 0.00000 -0.00012 -0.00012 -1.03442 D29 3.13279 0.00000 0.00000 -0.00015 -0.00015 3.13264 D30 1.07649 0.00000 0.00000 -0.00018 -0.00018 1.07630 D31 0.83311 0.00000 0.00000 -0.00001 -0.00001 0.83310 D32 2.91250 0.00000 0.00000 -0.00010 -0.00010 2.91240 D33 -1.29186 0.00000 0.00000 -0.00007 -0.00007 -1.29193 D34 -1.27219 0.00000 0.00000 -0.00001 -0.00001 -1.27219 D35 0.80721 0.00000 0.00000 -0.00010 -0.00010 0.80711 D36 2.88603 0.00000 0.00000 -0.00007 -0.00007 2.88597 D37 2.99520 0.00000 0.00000 0.00000 0.00000 2.99521 D38 -1.20859 0.00000 0.00000 -0.00009 -0.00009 -1.20868 D39 0.87024 0.00000 0.00000 -0.00006 -0.00006 0.87018 D40 -1.10842 0.00000 0.00000 -0.00001 -0.00001 -1.10843 D41 3.07806 0.00000 0.00000 -0.00001 -0.00001 3.07805 D42 0.99707 0.00000 0.00000 0.00000 0.00000 0.99707 D43 0.98329 0.00000 0.00000 -0.00009 -0.00009 0.98320 D44 -1.11341 0.00000 0.00000 -0.00009 -0.00009 -1.11350 D45 3.08879 0.00000 0.00000 -0.00008 -0.00008 3.08871 D46 3.03674 0.00000 0.00000 -0.00005 -0.00005 3.03669 D47 0.94004 0.00000 0.00000 -0.00004 -0.00004 0.94000 D48 -1.14095 0.00000 0.00000 -0.00004 -0.00004 -1.14099 D49 0.82979 0.00000 0.00000 0.00008 0.00008 0.82987 D50 -1.29381 0.00000 0.00000 0.00005 0.00005 -1.29375 D51 2.95111 0.00000 0.00000 0.00007 0.00007 2.95118 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000971 0.001800 YES RMS Displacement 0.000249 0.001200 YES Predicted change in Energy=-4.916281D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0878 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0883 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0897 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5192 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5295 -DE/DX = 0.0 ! ! R6 R(5,15) 1.5189 -DE/DX = 0.0 ! ! R7 R(5,19) 1.4836 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0922 -DE/DX = 0.0 ! ! R9 R(6,8) 1.093 -DE/DX = 0.0 ! ! R10 R(6,9) 1.5302 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0969 -DE/DX = 0.0 ! ! R12 R(9,11) 1.517 -DE/DX = 0.0 ! ! R13 R(9,21) 1.4163 -DE/DX = 0.0 ! ! R14 R(11,12) 1.0901 -DE/DX = 0.0 ! ! R15 R(11,13) 1.0886 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0908 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0881 -DE/DX = 0.0 ! ! R18 R(15,17) 1.0896 -DE/DX = 0.0 ! ! R19 R(15,18) 1.0894 -DE/DX = 0.0 ! ! R20 R(19,20) 1.2979 -DE/DX = 0.0 ! ! R21 R(21,22) 0.9591 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.4598 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.6592 -DE/DX = 0.0 ! ! A3 A(1,2,5) 110.1983 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.4936 -DE/DX = 0.0 ! ! A5 A(3,2,5) 111.618 -DE/DX = 0.0 ! ! A6 A(4,2,5) 109.3467 -DE/DX = 0.0 ! ! A7 A(2,5,6) 113.6991 -DE/DX = 0.0 ! ! A8 A(2,5,15) 111.6978 -DE/DX = 0.0 ! ! A9 A(2,5,19) 108.0894 -DE/DX = 0.0 ! ! A10 A(6,5,15) 110.8119 -DE/DX = 0.0 ! ! A11 A(6,5,19) 104.1819 -DE/DX = 0.0 ! ! A12 A(15,5,19) 107.8894 -DE/DX = 0.0 ! ! A13 A(5,6,7) 106.1308 -DE/DX = 0.0 ! ! A14 A(5,6,8) 108.9641 -DE/DX = 0.0 ! ! A15 A(5,6,9) 117.8957 -DE/DX = 0.0 ! ! A16 A(7,6,8) 106.8829 -DE/DX = 0.0 ! ! A17 A(7,6,9) 108.5649 -DE/DX = 0.0 ! ! A18 A(8,6,9) 107.9042 -DE/DX = 0.0 ! ! A19 A(6,9,10) 109.3447 -DE/DX = 0.0 ! ! A20 A(6,9,11) 110.8076 -DE/DX = 0.0 ! ! A21 A(6,9,21) 112.3219 -DE/DX = 0.0 ! ! A22 A(10,9,11) 108.1693 -DE/DX = 0.0 ! ! A23 A(10,9,21) 109.4817 -DE/DX = 0.0 ! ! A24 A(11,9,21) 106.6027 -DE/DX = 0.0 ! ! A25 A(9,11,12) 110.8907 -DE/DX = 0.0 ! ! A26 A(9,11,13) 109.8555 -DE/DX = 0.0 ! ! A27 A(9,11,14) 110.2905 -DE/DX = 0.0 ! ! A28 A(12,11,13) 108.6629 -DE/DX = 0.0 ! ! A29 A(12,11,14) 108.8376 -DE/DX = 0.0 ! ! A30 A(13,11,14) 108.2418 -DE/DX = 0.0 ! ! A31 A(5,15,16) 110.452 -DE/DX = 0.0 ! ! A32 A(5,15,17) 109.4227 -DE/DX = 0.0 ! ! A33 A(5,15,18) 110.7924 -DE/DX = 0.0 ! ! A34 A(16,15,17) 108.5919 -DE/DX = 0.0 ! ! A35 A(16,15,18) 108.999 -DE/DX = 0.0 ! ! A36 A(17,15,18) 108.5301 -DE/DX = 0.0 ! ! A37 A(5,19,20) 113.7367 -DE/DX = 0.0 ! ! A38 A(9,21,22) 109.0289 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) -178.9429 -DE/DX = 0.0 ! ! D2 D(1,2,5,15) -52.6244 -DE/DX = 0.0 ! ! D3 D(1,2,5,19) 65.9154 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) 60.4793 -DE/DX = 0.0 ! ! D5 D(3,2,5,15) -173.2022 -DE/DX = 0.0 ! ! D6 D(3,2,5,19) -54.6624 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) -59.571 -DE/DX = 0.0 ! ! D8 D(4,2,5,15) 66.7475 -DE/DX = 0.0 ! ! D9 D(4,2,5,19) -174.7127 -DE/DX = 0.0 ! ! D10 D(2,5,6,7) 64.1137 -DE/DX = 0.0 ! ! D11 D(2,5,6,8) 178.8884 -DE/DX = 0.0 ! ! D12 D(2,5,6,9) -57.764 -DE/DX = 0.0 ! ! D13 D(15,5,6,7) -62.6696 -DE/DX = 0.0 ! ! D14 D(15,5,6,8) 52.1051 -DE/DX = 0.0 ! ! D15 D(15,5,6,9) 175.4527 -DE/DX = 0.0 ! ! D16 D(19,5,6,7) -178.4552 -DE/DX = 0.0 ! ! D17 D(19,5,6,8) -63.6805 -DE/DX = 0.0 ! ! D18 D(19,5,6,9) 59.6671 -DE/DX = 0.0 ! ! D19 D(2,5,15,16) 57.1851 -DE/DX = 0.0 ! ! D20 D(2,5,15,17) -62.3069 -DE/DX = 0.0 ! ! D21 D(2,5,15,18) 178.0666 -DE/DX = 0.0 ! ! D22 D(6,5,15,16) -174.9339 -DE/DX = 0.0 ! ! D23 D(6,5,15,17) 65.5741 -DE/DX = 0.0 ! ! D24 D(6,5,15,18) -54.0524 -DE/DX = 0.0 ! ! D25 D(19,5,15,16) -61.4738 -DE/DX = 0.0 ! ! D26 D(19,5,15,17) 179.0342 -DE/DX = 0.0 ! ! D27 D(19,5,15,18) 59.4077 -DE/DX = 0.0 ! ! D28 D(2,5,19,20) -59.2612 -DE/DX = 0.0 ! ! D29 D(6,5,19,20) 179.4958 -DE/DX = 0.0 ! ! D30 D(15,5,19,20) 61.6782 -DE/DX = 0.0 ! ! D31 D(5,6,9,10) 47.7334 -DE/DX = 0.0 ! ! D32 D(5,6,9,11) 166.8741 -DE/DX = 0.0 ! ! D33 D(5,6,9,21) -74.018 -DE/DX = 0.0 ! ! D34 D(7,6,9,10) -72.8911 -DE/DX = 0.0 ! ! D35 D(7,6,9,11) 46.2496 -DE/DX = 0.0 ! ! D36 D(7,6,9,21) 165.3575 -DE/DX = 0.0 ! ! D37 D(8,6,9,10) 171.6125 -DE/DX = 0.0 ! ! D38 D(8,6,9,11) -69.2469 -DE/DX = 0.0 ! ! D39 D(8,6,9,21) 49.861 -DE/DX = 0.0 ! ! D40 D(6,9,11,12) -63.5081 -DE/DX = 0.0 ! ! D41 D(6,9,11,13) 176.3599 -DE/DX = 0.0 ! ! D42 D(6,9,11,14) 57.1282 -DE/DX = 0.0 ! ! D43 D(10,9,11,12) 56.3383 -DE/DX = 0.0 ! ! D44 D(10,9,11,13) -63.7937 -DE/DX = 0.0 ! ! D45 D(10,9,11,14) 176.9746 -DE/DX = 0.0 ! ! D46 D(21,9,11,12) 173.9924 -DE/DX = 0.0 ! ! D47 D(21,9,11,13) 53.8604 -DE/DX = 0.0 ! ! D48 D(21,9,11,14) -65.3714 -DE/DX = 0.0 ! ! D49 D(6,9,21,22) 47.5437 -DE/DX = 0.0 ! ! D50 D(10,9,21,22) -74.1296 -DE/DX = 0.0 ! ! 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Job cpu time: 6 days 8 hours 2 minutes 48.9 seconds. File lengths (MBytes): RWF= 1241 Int= 0 D2E= 0 Chk= 50 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 9 10:32:14 2018.