Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/8182267/Gau-22592.inp" -scrdir="/scratch/8182267/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 22597. 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 24-Nov-2017 ****************************************** %mem=36gb %nprocshared=12 Will use up to 12 processors via shared memory. %chk=24-mhp-avtz-17ooh-15-ts56.chk ------------------------------------------------------------------- # opt=(ts,calcfc,noeigentest) freq int=ultrafine wb97xd/aug-cc-pvtz ------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=4,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=2,74=-58,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=1,74=-58,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----- Titel ----- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 6 -2.02978 -1.09402 -1.11992 1 -2.4776 -0.61974 -2.00045 1 -1.24635 -1.78237 -1.45252 1 -2.80775 -1.66911 -0.60677 6 -1.4537 -0.02537 -0.18795 6 -0.25559 0.74995 -0.85834 1 -0.44163 1.82767 -0.80821 1 -0.20364 0.48127 -1.92252 6 1.09467 0.49569 -0.21038 1 0.63699 0.33626 1.07767 6 2.14239 1.58527 -0.24433 1 1.76128 2.4922 0.23632 1 3.05048 1.26752 0.27336 1 2.40641 1.83044 -1.28467 6 -2.53362 0.94972 0.29098 1 -2.13003 1.62877 1.04801 1 -2.90905 1.54623 -0.54937 1 -3.37366 0.40014 0.72913 8 -0.95925 -0.80484 0.93124 8 -0.23862 0.03834 1.81811 1 2.20135 -1.81333 0.79186 8 1.51373 -0.76936 -0.6217 8 2.65251 -1.20081 0.17831 Add virtual bond connecting atoms O20 and H10 Dist= 2.24D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0958 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0946 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0951 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.5305 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.5767 calculate D2E/DX2 analytically ! ! R6 R(5,15) 1.5318 calculate D2E/DX2 analytically ! ! R7 R(5,19) 1.4507 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0948 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.0988 calculate D2E/DX2 analytically ! ! R10 R(6,9) 1.5191 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.512 calculate D2E/DX2 analytically ! ! R12 R(9,22) 1.3947 calculate D2E/DX2 analytically ! ! R13 R(10,20) 1.1848 calculate D2E/DX2 analytically ! ! R14 R(11,12) 1.0949 calculate D2E/DX2 analytically ! ! R15 R(11,13) 1.0925 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.101 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.0941 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.0968 calculate D2E/DX2 analytically ! ! R19 R(15,18) 1.0953 calculate D2E/DX2 analytically ! ! R20 R(19,20) 1.4201 calculate D2E/DX2 analytically ! ! R21 R(21,23) 0.9773 calculate D2E/DX2 analytically ! ! R22 R(22,23) 1.4571 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 108.693 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 108.2697 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 109.9329 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 108.6977 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 110.7755 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 110.4102 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 111.7437 calculate D2E/DX2 analytically ! ! A8 A(1,5,15) 111.6841 calculate D2E/DX2 analytically ! ! A9 A(1,5,19) 102.8795 calculate D2E/DX2 analytically ! ! A10 A(6,5,15) 110.8324 calculate D2E/DX2 analytically ! ! A11 A(6,5,19) 109.4651 calculate D2E/DX2 analytically ! ! A12 A(15,5,19) 109.9439 calculate D2E/DX2 analytically ! ! A13 A(5,6,7) 109.6006 calculate D2E/DX2 analytically ! ! A14 A(5,6,8) 109.1157 calculate D2E/DX2 analytically ! ! A15 A(5,6,9) 114.3152 calculate D2E/DX2 analytically ! ! A16 A(7,6,8) 107.0428 calculate D2E/DX2 analytically ! ! A17 A(7,6,9) 107.2338 calculate D2E/DX2 analytically ! ! A18 A(8,6,9) 109.2777 calculate D2E/DX2 analytically ! ! A19 A(6,9,11) 119.0607 calculate D2E/DX2 analytically ! ! A20 A(6,9,22) 107.0428 calculate D2E/DX2 analytically ! ! A21 A(11,9,22) 116.029 calculate D2E/DX2 analytically ! ! A22 A(9,11,12) 110.2344 calculate D2E/DX2 analytically ! ! A23 A(9,11,13) 110.8387 calculate D2E/DX2 analytically ! ! A24 A(9,11,14) 110.3566 calculate D2E/DX2 analytically ! ! A25 A(12,11,13) 108.7973 calculate D2E/DX2 analytically ! ! A26 A(12,11,14) 108.2901 calculate D2E/DX2 analytically ! ! A27 A(13,11,14) 108.2528 calculate D2E/DX2 analytically ! ! A28 A(5,15,16) 110.5702 calculate D2E/DX2 analytically ! ! A29 A(5,15,17) 110.3634 calculate D2E/DX2 analytically ! ! A30 A(5,15,18) 110.2656 calculate D2E/DX2 analytically ! ! A31 A(16,15,17) 108.5931 calculate D2E/DX2 analytically ! ! A32 A(16,15,18) 108.5138 calculate D2E/DX2 analytically ! ! A33 A(17,15,18) 108.4735 calculate D2E/DX2 analytically ! ! A34 A(5,19,20) 109.6162 calculate D2E/DX2 analytically ! ! A35 A(10,20,19) 97.7025 calculate D2E/DX2 analytically ! ! A36 A(9,22,23) 109.9678 calculate D2E/DX2 analytically ! ! A37 A(21,23,22) 99.7572 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,6) -64.9125 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,15) 59.8812 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,19) 177.7513 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,6) 55.2337 calculate D2E/DX2 analytically ! ! D5 D(3,1,5,15) -179.9727 calculate D2E/DX2 analytically ! ! D6 D(3,1,5,19) -62.1025 calculate D2E/DX2 analytically ! ! D7 D(4,1,5,6) 175.698 calculate D2E/DX2 analytically ! ! D8 D(4,1,5,15) -59.5084 calculate D2E/DX2 analytically ! ! D9 D(4,1,5,19) 58.3618 calculate D2E/DX2 analytically ! ! D10 D(1,5,6,7) 127.0308 calculate D2E/DX2 analytically ! ! D11 D(1,5,6,8) 10.1144 calculate D2E/DX2 analytically ! ! D12 D(1,5,6,9) -112.5711 calculate D2E/DX2 analytically ! ! D13 D(15,5,6,7) 1.7644 calculate D2E/DX2 analytically ! ! D14 D(15,5,6,8) -115.1519 calculate D2E/DX2 analytically ! ! D15 D(15,5,6,9) 122.1626 calculate D2E/DX2 analytically ! ! D16 D(19,5,6,7) -119.6731 calculate D2E/DX2 analytically ! ! D17 D(19,5,6,8) 123.4105 calculate D2E/DX2 analytically ! ! D18 D(19,5,6,9) 0.725 calculate D2E/DX2 analytically ! ! D19 D(1,5,15,16) 173.1048 calculate D2E/DX2 analytically ! ! D20 D(1,5,15,17) -66.7261 calculate D2E/DX2 analytically ! ! D21 D(1,5,15,18) 53.098 calculate D2E/DX2 analytically ! ! D22 D(6,5,15,16) -61.5953 calculate D2E/DX2 analytically ! ! D23 D(6,5,15,17) 58.5738 calculate D2E/DX2 analytically ! ! D24 D(6,5,15,18) 178.3979 calculate D2E/DX2 analytically ! ! D25 D(19,5,15,16) 59.5601 calculate D2E/DX2 analytically ! ! D26 D(19,5,15,17) 179.7293 calculate D2E/DX2 analytically ! ! D27 D(19,5,15,18) -60.4467 calculate D2E/DX2 analytically ! ! D28 D(1,5,19,20) 172.7895 calculate D2E/DX2 analytically ! ! D29 D(6,5,19,20) 53.8512 calculate D2E/DX2 analytically ! ! D30 D(15,5,19,20) -68.1209 calculate D2E/DX2 analytically ! ! D31 D(5,6,9,11) -150.0883 calculate D2E/DX2 analytically ! ! D32 D(5,6,9,22) 75.8499 calculate D2E/DX2 analytically ! ! D33 D(7,6,9,11) -28.3811 calculate D2E/DX2 analytically ! ! D34 D(7,6,9,22) -162.4429 calculate D2E/DX2 analytically ! ! D35 D(8,6,9,11) 87.3143 calculate D2E/DX2 analytically ! ! D36 D(8,6,9,22) -46.7476 calculate D2E/DX2 analytically ! ! D37 D(6,9,11,12) 58.4794 calculate D2E/DX2 analytically ! ! D38 D(6,9,11,13) 178.994 calculate D2E/DX2 analytically ! ! D39 D(6,9,11,14) -61.0927 calculate D2E/DX2 analytically ! ! D40 D(22,9,11,12) -171.3906 calculate D2E/DX2 analytically ! ! D41 D(22,9,11,13) -50.876 calculate D2E/DX2 analytically ! ! D42 D(22,9,11,14) 69.0373 calculate D2E/DX2 analytically ! ! D43 D(6,9,22,23) -167.815 calculate D2E/DX2 analytically ! ! D44 D(11,9,22,23) 56.5337 calculate D2E/DX2 analytically ! ! D45 D(5,19,20,10) -63.9219 calculate D2E/DX2 analytically ! ! D46 D(9,22,23,21) 101.631 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 115 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.029783 -1.094017 -1.119916 2 1 0 -2.477603 -0.619738 -2.000450 3 1 0 -1.246348 -1.782372 -1.452517 4 1 0 -2.807753 -1.669112 -0.606772 5 6 0 -1.453697 -0.025370 -0.187947 6 6 0 -0.255591 0.749949 -0.858340 7 1 0 -0.441632 1.827665 -0.808209 8 1 0 -0.203639 0.481269 -1.922517 9 6 0 1.094674 0.495691 -0.210378 10 1 0 0.636991 0.336256 1.077671 11 6 0 2.142394 1.585271 -0.244326 12 1 0 1.761282 2.492196 0.236317 13 1 0 3.050476 1.267519 0.273364 14 1 0 2.406405 1.830443 -1.284670 15 6 0 -2.533621 0.949716 0.290981 16 1 0 -2.130035 1.628773 1.048013 17 1 0 -2.909050 1.546229 -0.549369 18 1 0 -3.373655 0.400140 0.729131 19 8 0 -0.959248 -0.804837 0.931242 20 8 0 -0.238621 0.038339 1.818112 21 1 0 2.201348 -1.813325 0.791857 22 8 0 1.513725 -0.769360 -0.621702 23 8 0 2.652514 -1.200813 0.178311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095821 0.000000 3 H 1.094635 1.779870 0.000000 4 H 1.095120 1.775535 1.779353 0.000000 5 C 1.530506 2.164907 2.174669 2.170431 0.000000 6 C 2.572234 2.849174 2.783396 3.525432 1.576707 7 H 3.340002 3.399470 3.754340 4.226885 2.200622 8 H 2.541751 2.527687 2.536181 3.624463 2.197285 9 C 3.621693 4.148458 3.494691 4.480227 2.601193 10 H 3.739887 4.482126 3.799658 4.327252 2.470534 11 C 5.035107 5.412061 4.927912 5.935177 3.940712 12 H 5.391889 5.714491 5.492716 6.237256 4.105390 13 H 5.772964 6.268303 5.544655 6.611905 4.708709 14 H 5.315955 5.510831 5.140351 6.316160 4.421225 15 C 2.534034 2.777945 3.487286 2.781972 1.531797 16 H 3.481889 3.803910 4.320817 3.751488 2.172837 17 H 2.840692 2.642574 3.828817 3.217448 2.172234 18 H 2.730837 3.048553 3.748117 2.527189 2.169869 19 O 2.331720 3.306733 2.592356 2.555275 1.450735 20 O 3.622499 4.475212 3.876534 3.923760 2.346218 21 H 4.698377 5.578011 4.113974 5.202697 4.185230 22 O 3.593058 4.225403 3.055233 4.414176 3.089864 23 O 4.860114 5.603815 4.266021 5.536260 4.286815 6 7 8 9 10 6 C 0.000000 7 H 1.094804 0.000000 8 H 1.098800 1.763833 0.000000 9 C 1.519117 2.119385 2.148777 0.000000 10 H 2.171631 2.635199 3.119105 1.376213 0.000000 11 C 2.612491 2.655920 3.088530 1.511970 2.360922 12 H 2.881228 2.526948 3.544758 2.151728 2.572933 13 H 3.532522 3.698430 4.003667 2.157519 2.709072 14 H 2.904384 2.887618 3.006568 2.157847 3.308183 15 C 2.559349 2.520998 3.247743 3.690803 3.323852 16 H 2.814259 2.517106 3.721803 3.642276 3.054163 17 H 2.787538 2.496869 3.215420 4.153113 4.084813 18 H 3.516355 3.605274 4.133621 4.567031 4.026269 19 O 2.472872 3.197449 3.220086 2.685752 1.967616 20 O 2.769489 3.184409 3.766924 2.470145 1.184780 21 H 3.915364 4.775182 4.291497 2.749683 2.673874 22 O 2.344094 3.256186 2.491090 1.394685 2.208827 23 O 3.652012 4.440568 3.924346 2.335823 2.689565 11 12 13 14 15 11 C 0.000000 12 H 1.094887 0.000000 13 H 1.092512 1.778546 0.000000 14 H 1.100966 1.779748 1.777408 0.000000 15 C 4.749274 4.563817 5.593161 5.259488 0.000000 16 H 4.463819 4.067763 5.250550 5.105034 1.094120 17 H 5.060797 4.829509 6.022501 5.373593 1.096797 18 H 5.725290 5.566610 6.498425 6.285718 1.095293 19 O 4.088369 4.330662 4.561288 4.814830 2.442753 20 O 3.509399 3.538799 3.836051 4.453656 2.903405 21 H 3.553534 4.363461 3.237507 4.198935 5.505016 22 O 2.466156 3.381601 2.704001 2.827610 4.491016 23 O 2.863758 3.799470 2.502014 3.374818 5.615467 16 17 18 19 20 16 H 0.000000 17 H 1.779131 0.000000 18 H 1.777024 1.778747 0.000000 19 O 2.703116 3.394326 2.705953 0.000000 20 O 2.588432 3.874260 3.338445 1.420136 0.000000 21 H 5.538459 6.261123 5.998668 3.320519 3.230373 22 O 4.670758 4.992807 5.203745 2.920358 3.110593 23 O 5.624563 6.245539 6.259486 3.710597 3.547267 21 22 23 21 H 0.000000 22 O 1.887018 0.000000 23 O 0.977323 1.457056 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.029783 -1.094017 -1.119916 2 1 0 -2.477603 -0.619738 -2.000450 3 1 0 -1.246348 -1.782372 -1.452517 4 1 0 -2.807753 -1.669112 -0.606772 5 6 0 -1.453697 -0.025370 -0.187947 6 6 0 -0.255591 0.749949 -0.858340 7 1 0 -0.441632 1.827665 -0.808209 8 1 0 -0.203639 0.481269 -1.922517 9 6 0 1.094674 0.495691 -0.210378 10 1 0 0.636991 0.336256 1.077671 11 6 0 2.142394 1.585271 -0.244326 12 1 0 1.761282 2.492196 0.236317 13 1 0 3.050476 1.267519 0.273364 14 1 0 2.406405 1.830443 -1.284670 15 6 0 -2.533621 0.949716 0.290981 16 1 0 -2.130035 1.628773 1.048013 17 1 0 -2.909050 1.546229 -0.549369 18 1 0 -3.373655 0.400139 0.729131 19 8 0 -0.959248 -0.804837 0.931242 20 8 0 -0.238621 0.038339 1.818112 21 1 0 2.201348 -1.813325 0.791857 22 8 0 1.513725 -0.769360 -0.621702 23 8 0 2.652514 -1.200813 0.178311 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9919472 0.8909083 0.8585004 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 613.4782753110 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 613.4631173628 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.80D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.144311614 A.U. after 18 cycles NFock= 18 Conv=0.91D-08 -V/T= 2.0065 = 0.0000 = 0.0000 = 0.5000 = 0.7580 S= 0.5040 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7580, after 0.7500 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 759 NBasis= 759 NAE= 41 NBE= 40 NFC= 0 NFV= 0 NROrb= 759 NOA= 41 NOB= 40 NVA= 718 NVB= 719 **** Warning!!: The largest alpha MO coefficient is 0.13083586D+03 **** Warning!!: The largest beta MO coefficient is 0.13425691D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.08D-14 1.39D-09 XBig12= 1.91D-01 1.18D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.08D-14 1.39D-09 XBig12= 1.49D-02 2.29D-02. 66 vectors produced by pass 2 Test12= 8.08D-14 1.39D-09 XBig12= 5.67D-04 5.71D-03. 66 vectors produced by pass 3 Test12= 8.08D-14 1.39D-09 XBig12= 1.01D-05 4.45D-04. 66 vectors produced by pass 4 Test12= 8.08D-14 1.39D-09 XBig12= 1.74D-07 5.12D-05. 66 vectors produced by pass 5 Test12= 8.08D-14 1.39D-09 XBig12= 2.72D-09 4.46D-06. 66 vectors produced by pass 6 Test12= 8.08D-14 1.39D-09 XBig12= 3.54D-11 4.02D-07. 56 vectors produced by pass 7 Test12= 8.08D-14 1.39D-09 XBig12= 3.89D-13 3.21D-08. 19 vectors produced by pass 8 Test12= 8.08D-14 1.39D-09 XBig12= 1.06D-14 6.25D-09. 7 vectors produced by pass 9 Test12= 8.08D-14 1.39D-09 XBig12= 5.43D-15 3.29D-09. 7 vectors produced by pass 10 Test12= 8.08D-14 1.39D-09 XBig12= 1.76D-14 6.79D-09. 4 vectors produced by pass 11 Test12= 8.08D-14 1.39D-09 XBig12= 5.49D-15 2.92D-09. 4 vectors produced by pass 12 Test12= 8.08D-14 1.39D-09 XBig12= 9.63D-15 4.27D-09. 4 vectors produced by pass 13 Test12= 8.08D-14 1.39D-09 XBig12= 1.22D-14 6.37D-09. 4 vectors produced by pass 14 Test12= 8.08D-14 1.39D-09 XBig12= 2.39D-14 7.83D-09. 4 vectors produced by pass 15 Test12= 8.08D-14 1.39D-09 XBig12= 1.73D-14 6.17D-09. 4 vectors produced by pass 16 Test12= 8.08D-14 1.39D-09 XBig12= 2.19D-14 8.55D-09. 4 vectors produced by pass 17 Test12= 8.08D-14 1.39D-09 XBig12= 1.08D-14 5.12D-09. 4 vectors produced by pass 18 Test12= 8.08D-14 1.39D-09 XBig12= 5.77D-15 4.49D-09. 4 vectors produced by pass 19 Test12= 8.08D-14 1.39D-09 XBig12= 1.27D-14 6.59D-09. 4 vectors produced by pass 20 Test12= 8.08D-14 1.39D-09 XBig12= 1.81D-14 7.69D-09. 4 vectors produced by pass 21 Test12= 8.08D-14 1.39D-09 XBig12= 1.46D-14 5.93D-09. 4 vectors produced by pass 22 Test12= 8.08D-14 1.39D-09 XBig12= 5.23D-15 3.54D-09. 4 vectors produced by pass 23 Test12= 8.08D-14 1.39D-09 XBig12= 1.19D-14 4.98D-09. 4 vectors produced by pass 24 Test12= 8.08D-14 1.39D-09 XBig12= 5.36D-15 3.01D-09. 4 vectors produced by pass 25 Test12= 8.08D-14 1.39D-09 XBig12= 1.90D-14 5.07D-09. 4 vectors produced by pass 26 Test12= 8.08D-14 1.39D-09 XBig12= 1.27D-14 5.10D-09. 4 vectors produced by pass 27 Test12= 8.08D-14 1.39D-09 XBig12= 1.52D-14 5.93D-09. 4 vectors produced by pass 28 Test12= 8.08D-14 1.39D-09 XBig12= 4.71D-15 3.78D-09. 4 vectors produced by pass 29 Test12= 8.08D-14 1.39D-09 XBig12= 5.93D-15 3.82D-09. 4 vectors produced by pass 30 Test12= 8.08D-14 1.39D-09 XBig12= 5.38D-15 3.49D-09. 4 vectors produced by pass 31 Test12= 8.08D-14 1.39D-09 XBig12= 1.40D-14 5.44D-09. 4 vectors produced by pass 32 Test12= 8.08D-14 1.39D-09 XBig12= 1.88D-14 5.81D-09. 4 vectors produced by pass 33 Test12= 8.08D-14 1.39D-09 XBig12= 9.49D-15 3.65D-09. 4 vectors produced by pass 34 Test12= 8.08D-14 1.39D-09 XBig12= 1.67D-14 5.85D-09. 4 vectors produced by pass 35 Test12= 8.08D-14 1.39D-09 XBig12= 6.47D-15 3.73D-09. 4 vectors produced by pass 36 Test12= 8.08D-14 1.39D-09 XBig12= 1.94D-14 5.24D-09. 4 vectors produced by pass 37 Test12= 8.08D-14 1.39D-09 XBig12= 3.73D-15 2.64D-09. 4 vectors produced by pass 38 Test12= 8.08D-14 1.39D-09 XBig12= 8.98D-15 3.84D-09. 4 vectors produced by pass 39 Test12= 8.08D-14 1.39D-09 XBig12= 6.91D-15 3.88D-09. 4 vectors produced by pass 40 Test12= 8.08D-14 1.39D-09 XBig12= 1.08D-14 6.31D-09. 4 vectors produced by pass 41 Test12= 8.08D-14 1.39D-09 XBig12= 1.95D-14 5.97D-09. 4 vectors produced by pass 42 Test12= 8.08D-14 1.39D-09 XBig12= 1.09D-14 4.47D-09. 4 vectors produced by pass 43 Test12= 8.08D-14 1.39D-09 XBig12= 2.39D-14 7.63D-09. 4 vectors produced by pass 44 Test12= 8.08D-14 1.39D-09 XBig12= 8.21D-15 3.21D-09. 4 vectors produced by pass 45 Test12= 8.08D-14 1.39D-09 XBig12= 8.93D-15 4.92D-09. 4 vectors produced by pass 46 Test12= 8.08D-14 1.39D-09 XBig12= 1.46D-14 5.10D-09. 4 vectors produced by pass 47 Test12= 8.08D-14 1.39D-09 XBig12= 8.21D-15 3.49D-09. 4 vectors produced by pass 48 Test12= 8.08D-14 1.39D-09 XBig12= 1.43D-14 5.04D-09. 4 vectors produced by pass 49 Test12= 8.08D-14 1.39D-09 XBig12= 7.52D-15 4.13D-09. 4 vectors produced by pass 50 Test12= 8.08D-14 1.39D-09 XBig12= 7.73D-15 3.80D-09. 4 vectors produced by pass 51 Test12= 8.08D-14 1.39D-09 XBig12= 3.12D-14 6.83D-09. 4 vectors produced by pass 52 Test12= 8.08D-14 1.39D-09 XBig12= 8.34D-15 3.82D-09. 4 vectors produced by pass 53 Test12= 8.08D-14 1.39D-09 XBig12= 1.78D-14 5.55D-09. 2 vectors produced by pass 54 Test12= 8.08D-14 1.39D-09 XBig12= 3.21D-15 2.71D-09. InvSVY: IOpt=1 It= 1 EMax= 7.77D-16 Solved reduced A of dimension 725 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.34387 -19.32545 -19.31013 -19.30044 -10.37256 Alpha occ. eigenvalues -- -10.36319 -10.30976 -10.29720 -10.28486 -10.28048 Alpha occ. eigenvalues -- -1.24671 -1.22001 -1.04664 -0.99203 -0.90194 Alpha occ. eigenvalues -- -0.85870 -0.80794 -0.79648 -0.70374 -0.67742 Alpha occ. eigenvalues -- -0.62873 -0.61057 -0.58972 -0.56772 -0.55667 Alpha occ. eigenvalues -- -0.53944 -0.51989 -0.51373 -0.50999 -0.49954 Alpha occ. eigenvalues -- -0.48447 -0.47331 -0.46851 -0.45851 -0.44367 Alpha occ. eigenvalues -- -0.42348 -0.40966 -0.40680 -0.39495 -0.35041 Alpha occ. eigenvalues -- -0.29267 Alpha virt. eigenvalues -- 0.02779 0.03360 0.03717 0.03898 0.04850 Alpha virt. eigenvalues -- 0.05276 0.05424 0.05814 0.06706 0.07171 Alpha virt. eigenvalues -- 0.07581 0.07868 0.08189 0.08805 0.09501 Alpha virt. eigenvalues -- 0.10547 0.11038 0.11648 0.11847 0.12119 Alpha virt. eigenvalues -- 0.12499 0.12750 0.13583 0.13809 0.13959 Alpha virt. eigenvalues -- 0.14103 0.14457 0.14890 0.15068 0.15443 Alpha virt. eigenvalues -- 0.15955 0.16565 0.17193 0.17609 0.17999 Alpha virt. eigenvalues -- 0.18310 0.18767 0.19852 0.20619 0.21183 Alpha virt. eigenvalues -- 0.21417 0.21610 0.21965 0.22416 0.22647 Alpha virt. eigenvalues -- 0.23561 0.23870 0.24285 0.24731 0.24993 Alpha virt. eigenvalues -- 0.25576 0.26245 0.26644 0.26826 0.27325 Alpha virt. eigenvalues -- 0.28031 0.28417 0.29249 0.29433 0.29545 Alpha virt. eigenvalues -- 0.30372 0.30957 0.31351 0.32169 0.32284 Alpha virt. eigenvalues -- 0.33133 0.33240 0.33719 0.34218 0.34385 Alpha virt. eigenvalues -- 0.35503 0.35851 0.35983 0.36308 0.37112 Alpha virt. eigenvalues -- 0.37287 0.37816 0.38179 0.38513 0.38750 Alpha virt. eigenvalues -- 0.39155 0.39476 0.39563 0.39974 0.40623 Alpha virt. eigenvalues -- 0.40965 0.41348 0.41488 0.41864 0.42134 Alpha virt. eigenvalues -- 0.42650 0.42997 0.43799 0.44047 0.44486 Alpha virt. eigenvalues -- 0.45251 0.45569 0.45850 0.46474 0.46762 Alpha virt. eigenvalues -- 0.47640 0.48394 0.48586 0.48878 0.48907 Alpha virt. eigenvalues -- 0.49618 0.50022 0.50212 0.51000 0.51194 Alpha virt. eigenvalues -- 0.51692 0.52031 0.52582 0.52903 0.53306 Alpha virt. eigenvalues -- 0.53646 0.54425 0.54978 0.55564 0.56039 Alpha virt. eigenvalues -- 0.56454 0.56824 0.57417 0.58006 0.58813 Alpha virt. eigenvalues -- 0.59292 0.59793 0.60230 0.60474 0.61622 Alpha virt. eigenvalues -- 0.61833 0.62290 0.63134 0.63606 0.64167 Alpha virt. eigenvalues -- 0.64806 0.65177 0.65467 0.66544 0.67546 Alpha virt. eigenvalues -- 0.68398 0.68622 0.69124 0.69941 0.71329 Alpha virt. eigenvalues -- 0.71832 0.72083 0.73328 0.73857 0.74125 Alpha virt. eigenvalues -- 0.75071 0.75160 0.75638 0.76662 0.77674 Alpha virt. eigenvalues -- 0.78645 0.79124 0.79827 0.80300 0.80678 Alpha virt. eigenvalues -- 0.80889 0.81661 0.82123 0.82814 0.83717 Alpha virt. eigenvalues -- 0.84450 0.84755 0.85110 0.85775 0.86151 Alpha virt. eigenvalues -- 0.86787 0.87665 0.87865 0.88183 0.89002 Alpha virt. eigenvalues -- 0.89422 0.89663 0.90209 0.90541 0.91000 Alpha virt. eigenvalues -- 0.92206 0.92964 0.93114 0.93954 0.94042 Alpha virt. eigenvalues -- 0.95038 0.95461 0.96093 0.96536 0.96783 Alpha virt. eigenvalues -- 0.97416 0.97825 0.97927 0.98855 0.99732 Alpha virt. eigenvalues -- 1.00198 1.00599 1.01172 1.01429 1.02159 Alpha virt. eigenvalues -- 1.02825 1.03226 1.04285 1.04434 1.04848 Alpha virt. eigenvalues -- 1.05583 1.06622 1.07376 1.07932 1.08350 Alpha virt. eigenvalues -- 1.09113 1.09374 1.10349 1.10736 1.11798 Alpha virt. eigenvalues -- 1.11965 1.12755 1.13008 1.13877 1.14580 Alpha virt. eigenvalues -- 1.14820 1.15334 1.16563 1.16832 1.17442 Alpha virt. eigenvalues -- 1.18589 1.19309 1.19935 1.20702 1.20785 Alpha virt. eigenvalues -- 1.21563 1.21894 1.22634 1.23152 1.23721 Alpha virt. eigenvalues -- 1.24505 1.25561 1.25724 1.26719 1.27674 Alpha virt. eigenvalues -- 1.28488 1.29166 1.29769 1.30614 1.31526 Alpha virt. eigenvalues -- 1.32320 1.33290 1.34403 1.34908 1.35765 Alpha virt. eigenvalues -- 1.36019 1.36769 1.37726 1.38301 1.38935 Alpha virt. eigenvalues -- 1.39435 1.40387 1.40854 1.41702 1.42420 Alpha virt. eigenvalues -- 1.42691 1.43898 1.44549 1.44880 1.45655 Alpha virt. eigenvalues -- 1.46476 1.46963 1.47252 1.47578 1.48018 Alpha virt. eigenvalues -- 1.49276 1.50096 1.50584 1.52038 1.52117 Alpha virt. eigenvalues -- 1.52651 1.53815 1.54531 1.55275 1.56105 Alpha virt. eigenvalues -- 1.56788 1.57821 1.58441 1.58818 1.59437 Alpha virt. eigenvalues -- 1.59782 1.60012 1.60410 1.60933 1.61107 Alpha virt. eigenvalues -- 1.61844 1.62548 1.63219 1.63392 1.64072 Alpha virt. eigenvalues -- 1.64586 1.65458 1.66075 1.66632 1.67412 Alpha virt. eigenvalues -- 1.67805 1.68604 1.68998 1.69612 1.70907 Alpha virt. eigenvalues -- 1.71458 1.71998 1.72285 1.74107 1.74415 Alpha virt. eigenvalues -- 1.74810 1.75121 1.76357 1.76782 1.77185 Alpha virt. eigenvalues -- 1.78793 1.79028 1.80194 1.81164 1.81795 Alpha virt. eigenvalues -- 1.82064 1.82722 1.83502 1.84489 1.85227 Alpha virt. eigenvalues -- 1.86578 1.86874 1.87690 1.88480 1.89294 Alpha virt. eigenvalues -- 1.90393 1.91280 1.92038 1.93144 1.93441 Alpha virt. eigenvalues -- 1.94944 1.95400 1.96300 1.96431 1.98030 Alpha virt. eigenvalues -- 1.98761 1.99752 2.00351 2.01175 2.02205 Alpha virt. eigenvalues -- 2.02527 2.02811 2.04252 2.05997 2.06963 Alpha virt. eigenvalues -- 2.08264 2.08606 2.10093 2.10804 2.11851 Alpha virt. eigenvalues -- 2.12462 2.12843 2.14480 2.14931 2.15358 Alpha virt. eigenvalues -- 2.16244 2.16864 2.18384 2.18880 2.19491 Alpha virt. eigenvalues -- 2.20356 2.20798 2.22143 2.23718 2.24103 Alpha virt. eigenvalues -- 2.25575 2.26167 2.27384 2.28348 2.29453 Alpha virt. eigenvalues -- 2.30008 2.31426 2.33378 2.34722 2.35518 Alpha virt. eigenvalues -- 2.36329 2.37656 2.39585 2.40348 2.41093 Alpha virt. eigenvalues -- 2.41987 2.43356 2.45317 2.45965 2.48102 Alpha virt. eigenvalues -- 2.48583 2.50550 2.51912 2.52450 2.53436 Alpha virt. eigenvalues -- 2.56077 2.56937 2.59107 2.59249 2.61434 Alpha virt. eigenvalues -- 2.62359 2.63317 2.64750 2.64884 2.67567 Alpha virt. eigenvalues -- 2.68177 2.70979 2.71430 2.72949 2.73887 Alpha virt. eigenvalues -- 2.76912 2.79045 2.79784 2.80656 2.81199 Alpha virt. eigenvalues -- 2.84829 2.86632 2.87537 2.90442 2.92068 Alpha virt. eigenvalues -- 2.92934 2.93442 2.95967 2.98252 2.99426 Alpha virt. eigenvalues -- 3.00019 3.00923 3.02799 3.04506 3.07742 Alpha virt. eigenvalues -- 3.08171 3.10564 3.12953 3.14611 3.16913 Alpha virt. eigenvalues -- 3.18221 3.19763 3.21278 3.23771 3.25791 Alpha virt. eigenvalues -- 3.27618 3.28096 3.29064 3.29980 3.32324 Alpha virt. eigenvalues -- 3.33108 3.35198 3.36556 3.37217 3.38453 Alpha virt. eigenvalues -- 3.39136 3.40050 3.40943 3.43269 3.44010 Alpha virt. eigenvalues -- 3.44881 3.47277 3.47772 3.48382 3.49804 Alpha virt. eigenvalues -- 3.50637 3.51935 3.52097 3.52732 3.54125 Alpha virt. eigenvalues -- 3.54825 3.55670 3.55964 3.57037 3.58848 Alpha virt. eigenvalues -- 3.60764 3.61398 3.62238 3.62816 3.64279 Alpha virt. eigenvalues -- 3.65226 3.66283 3.66706 3.68385 3.69275 Alpha virt. eigenvalues -- 3.69809 3.71130 3.72953 3.73298 3.74797 Alpha virt. eigenvalues -- 3.75224 3.75796 3.77065 3.78051 3.78593 Alpha virt. eigenvalues -- 3.80367 3.81326 3.81443 3.83003 3.84185 Alpha virt. eigenvalues -- 3.86134 3.87240 3.88535 3.90079 3.90714 Alpha virt. eigenvalues -- 3.91391 3.92210 3.93735 3.94160 3.95209 Alpha virt. eigenvalues -- 3.96304 3.98447 3.98952 4.00811 4.01105 Alpha virt. eigenvalues -- 4.03140 4.03488 4.03818 4.04300 4.06187 Alpha virt. eigenvalues -- 4.06416 4.08296 4.08935 4.09068 4.10527 Alpha virt. eigenvalues -- 4.12594 4.13813 4.14843 4.16380 4.17325 Alpha virt. eigenvalues -- 4.18848 4.19724 4.21950 4.23332 4.23879 Alpha virt. eigenvalues -- 4.24331 4.25723 4.27150 4.28561 4.29881 Alpha virt. eigenvalues -- 4.31927 4.32710 4.33013 4.35598 4.36505 Alpha virt. eigenvalues -- 4.38528 4.38567 4.40302 4.41256 4.45178 Alpha virt. eigenvalues -- 4.46151 4.46610 4.49240 4.49897 4.51650 Alpha virt. eigenvalues -- 4.51680 4.52943 4.54837 4.55900 4.57223 Alpha virt. eigenvalues -- 4.57677 4.58884 4.59545 4.61803 4.62349 Alpha virt. eigenvalues -- 4.62878 4.64023 4.64492 4.65783 4.65986 Alpha virt. eigenvalues -- 4.67622 4.69204 4.70065 4.71564 4.72333 Alpha virt. eigenvalues -- 4.75212 4.75845 4.76678 4.79386 4.81331 Alpha virt. eigenvalues -- 4.82446 4.84854 4.86566 4.87486 4.89972 Alpha virt. eigenvalues -- 4.91082 4.93311 4.95262 4.95390 4.97832 Alpha virt. eigenvalues -- 4.98908 4.99441 5.00283 5.02197 5.02981 Alpha virt. eigenvalues -- 5.04647 5.05088 5.05837 5.08517 5.08983 Alpha virt. eigenvalues -- 5.09317 5.10710 5.12644 5.13631 5.16048 Alpha virt. eigenvalues -- 5.16637 5.18225 5.19939 5.22637 5.23739 Alpha virt. eigenvalues -- 5.24633 5.25294 5.27114 5.27930 5.30047 Alpha virt. eigenvalues -- 5.31273 5.31974 5.33373 5.36189 5.36975 Alpha virt. eigenvalues -- 5.38207 5.41569 5.42294 5.44633 5.46138 Alpha virt. eigenvalues -- 5.47024 5.48487 5.49773 5.51851 5.52960 Alpha virt. eigenvalues -- 5.54971 5.57438 5.59717 5.61777 5.67391 Alpha virt. eigenvalues -- 5.68285 5.72589 5.73219 5.79370 5.81187 Alpha virt. eigenvalues -- 5.82938 5.85148 5.86413 5.88084 5.89535 Alpha virt. eigenvalues -- 5.90413 5.93527 5.94732 5.96078 6.00789 Alpha virt. eigenvalues -- 6.04227 6.07577 6.09006 6.09839 6.14129 Alpha virt. eigenvalues -- 6.15045 6.29097 6.31401 6.36509 6.37405 Alpha virt. eigenvalues -- 6.41874 6.42796 6.47731 6.49177 6.53098 Alpha virt. eigenvalues -- 6.55560 6.56593 6.57633 6.60023 6.63083 Alpha virt. eigenvalues -- 6.63910 6.65579 6.68551 6.70337 6.72839 Alpha virt. eigenvalues -- 6.74055 6.74755 6.77687 6.78442 6.82063 Alpha virt. eigenvalues -- 6.85751 6.88214 6.89653 6.90819 6.95489 Alpha virt. eigenvalues -- 6.98551 6.99919 7.01729 7.03871 7.04259 Alpha virt. eigenvalues -- 7.08605 7.10029 7.13448 7.14605 7.17815 Alpha virt. eigenvalues -- 7.22179 7.23257 7.26281 7.32148 7.36614 Alpha virt. eigenvalues -- 7.45118 7.46314 7.53102 7.60670 7.64137 Alpha virt. eigenvalues -- 7.68273 7.77108 7.85414 7.97393 8.03581 Alpha virt. eigenvalues -- 8.17966 8.34933 8.46480 14.68746 14.94156 Alpha virt. eigenvalues -- 15.43642 15.81199 17.13479 17.56552 17.96604 Alpha virt. eigenvalues -- 18.65324 18.95940 19.42540 Beta occ. eigenvalues -- -19.34119 -19.32525 -19.30876 -19.29077 -10.36502 Beta occ. eigenvalues -- -10.36296 -10.30996 -10.29694 -10.28489 -10.28042 Beta occ. eigenvalues -- -1.24171 -1.20886 -1.04128 -0.97751 -0.89470 Beta occ. eigenvalues -- -0.85210 -0.80579 -0.79619 -0.69066 -0.66867 Beta occ. eigenvalues -- -0.61973 -0.60237 -0.58005 -0.56212 -0.55345 Beta occ. eigenvalues -- -0.53498 -0.51422 -0.51014 -0.50116 -0.49051 Beta occ. eigenvalues -- -0.48058 -0.46641 -0.46105 -0.45717 -0.43568 Beta occ. eigenvalues -- -0.42059 -0.40348 -0.39679 -0.37654 -0.33544 Beta virt. eigenvalues -- -0.03730 0.03011 0.03497 0.03811 0.04135 Beta virt. eigenvalues -- 0.04968 0.05362 0.05651 0.06043 0.06850 Beta virt. eigenvalues -- 0.07326 0.07687 0.08125 0.08386 0.08963 Beta virt. eigenvalues -- 0.09743 0.10753 0.11170 0.11856 0.11937 Beta virt. eigenvalues -- 0.12269 0.12682 0.12932 0.13752 0.14008 Beta virt. eigenvalues -- 0.14095 0.14271 0.14649 0.15044 0.15203 Beta virt. eigenvalues -- 0.15599 0.16151 0.16665 0.17269 0.17729 Beta virt. eigenvalues -- 0.18123 0.18496 0.18982 0.20035 0.20827 Beta virt. eigenvalues -- 0.21334 0.21662 0.21924 0.22143 0.22622 Beta virt. eigenvalues -- 0.22857 0.23804 0.24043 0.24466 0.24895 Beta virt. eigenvalues -- 0.25263 0.25765 0.26450 0.26794 0.26956 Beta virt. eigenvalues -- 0.27583 0.28189 0.28529 0.29423 0.29618 Beta virt. eigenvalues -- 0.29693 0.30838 0.31107 0.31665 0.32288 Beta virt. eigenvalues -- 0.32475 0.33260 0.33373 0.33843 0.34420 Beta virt. eigenvalues -- 0.34574 0.35657 0.36079 0.36144 0.36476 Beta virt. eigenvalues -- 0.37259 0.37438 0.38026 0.38273 0.38698 Beta virt. eigenvalues -- 0.38902 0.39261 0.39642 0.39948 0.40136 Beta virt. eigenvalues -- 0.40767 0.41085 0.41574 0.41727 0.42074 Beta virt. eigenvalues -- 0.42271 0.42774 0.43200 0.44023 0.44174 Beta virt. eigenvalues -- 0.44588 0.45418 0.45829 0.45981 0.46554 Beta virt. eigenvalues -- 0.46943 0.47820 0.48500 0.48689 0.48979 Beta virt. eigenvalues -- 0.49063 0.49676 0.50107 0.50343 0.51091 Beta virt. eigenvalues -- 0.51322 0.52058 0.52226 0.52681 0.53070 Beta virt. eigenvalues -- 0.53475 0.53891 0.54532 0.55105 0.55629 Beta virt. eigenvalues -- 0.56160 0.56555 0.57014 0.57616 0.58124 Beta virt. eigenvalues -- 0.58982 0.59419 0.59917 0.60385 0.60601 Beta virt. eigenvalues -- 0.61683 0.61912 0.62386 0.63351 0.63685 Beta virt. eigenvalues -- 0.64285 0.65083 0.65359 0.65693 0.66657 Beta virt. eigenvalues -- 0.67649 0.68447 0.68744 0.69207 0.70047 Beta virt. eigenvalues -- 0.71380 0.71881 0.72176 0.73405 0.73977 Beta virt. eigenvalues -- 0.74212 0.75171 0.75290 0.75782 0.76738 Beta virt. eigenvalues -- 0.77836 0.78719 0.79201 0.79864 0.80341 Beta virt. eigenvalues -- 0.80746 0.80999 0.81773 0.82193 0.82936 Beta virt. eigenvalues -- 0.83795 0.84519 0.84832 0.85189 0.85834 Beta virt. eigenvalues -- 0.86216 0.86877 0.87754 0.87936 0.88311 Beta virt. eigenvalues -- 0.89119 0.89497 0.89763 0.90308 0.90660 Beta virt. eigenvalues -- 0.91082 0.92337 0.93020 0.93171 0.94049 Beta virt. eigenvalues -- 0.94207 0.95091 0.95554 0.96173 0.96585 Beta virt. eigenvalues -- 0.96872 0.97497 0.97934 0.98066 0.99034 Beta virt. eigenvalues -- 0.99893 1.00331 1.00764 1.01293 1.01594 Beta virt. eigenvalues -- 1.02239 1.02945 1.03330 1.04361 1.04548 Beta virt. eigenvalues -- 1.04941 1.05698 1.06731 1.07522 1.08129 Beta virt. eigenvalues -- 1.08450 1.09221 1.09459 1.10445 1.10784 Beta virt. eigenvalues -- 1.11885 1.12047 1.12863 1.13084 1.13947 Beta virt. eigenvalues -- 1.14663 1.14913 1.15394 1.16663 1.16905 Beta virt. eigenvalues -- 1.17523 1.18675 1.19363 1.19995 1.20773 Beta virt. eigenvalues -- 1.20820 1.21642 1.22013 1.22720 1.23294 Beta virt. eigenvalues -- 1.23778 1.24609 1.25622 1.25836 1.26883 Beta virt. eigenvalues -- 1.27730 1.28549 1.29220 1.29849 1.30659 Beta virt. eigenvalues -- 1.31617 1.32397 1.33419 1.34456 1.34943 Beta virt. eigenvalues -- 1.35843 1.36099 1.36873 1.37780 1.38372 Beta virt. eigenvalues -- 1.39031 1.39489 1.40516 1.40935 1.41846 Beta virt. eigenvalues -- 1.42501 1.42801 1.43961 1.44628 1.44948 Beta virt. eigenvalues -- 1.45760 1.46648 1.47053 1.47305 1.47759 Beta virt. eigenvalues -- 1.48099 1.49494 1.50238 1.50655 1.52166 Beta virt. eigenvalues -- 1.52281 1.52790 1.53858 1.54716 1.55349 Beta virt. eigenvalues -- 1.56312 1.56865 1.57907 1.58493 1.58923 Beta virt. eigenvalues -- 1.59516 1.59871 1.60138 1.60494 1.61013 Beta virt. eigenvalues -- 1.61179 1.61912 1.62663 1.63476 1.63526 Beta virt. eigenvalues -- 1.64215 1.64655 1.65612 1.66204 1.66885 Beta virt. eigenvalues -- 1.67554 1.67896 1.68723 1.69074 1.69753 Beta virt. eigenvalues -- 1.71056 1.71666 1.72080 1.72496 1.74334 Beta virt. eigenvalues -- 1.74661 1.75010 1.75206 1.76518 1.76942 Beta virt. eigenvalues -- 1.77235 1.78950 1.79135 1.80343 1.81379 Beta virt. eigenvalues -- 1.81959 1.82131 1.82854 1.83688 1.84707 Beta virt. eigenvalues -- 1.85308 1.86684 1.86958 1.87788 1.88613 Beta virt. eigenvalues -- 1.89401 1.90518 1.91388 1.92177 1.93215 Beta virt. eigenvalues -- 1.93589 1.95090 1.95554 1.96439 1.96588 Beta virt. eigenvalues -- 1.98129 1.98857 1.99925 2.00535 2.01318 Beta virt. eigenvalues -- 2.02427 2.02589 2.02954 2.04308 2.06093 Beta virt. eigenvalues -- 2.07296 2.08360 2.08778 2.10299 2.10952 Beta virt. eigenvalues -- 2.12152 2.12622 2.12944 2.14596 2.15081 Beta virt. eigenvalues -- 2.15530 2.16398 2.16983 2.18492 2.19045 Beta virt. eigenvalues -- 2.19648 2.20467 2.20880 2.22258 2.23953 Beta virt. eigenvalues -- 2.24316 2.25804 2.26326 2.27576 2.28529 Beta virt. eigenvalues -- 2.29612 2.30163 2.31577 2.33602 2.34852 Beta virt. eigenvalues -- 2.35790 2.36592 2.37827 2.39837 2.40693 Beta virt. eigenvalues -- 2.41259 2.42177 2.43589 2.45480 2.46159 Beta virt. eigenvalues -- 2.48347 2.48809 2.50850 2.52180 2.52821 Beta virt. eigenvalues -- 2.53696 2.56224 2.57179 2.59424 2.59590 Beta virt. eigenvalues -- 2.61795 2.62545 2.63518 2.64952 2.65094 Beta virt. eigenvalues -- 2.67780 2.68517 2.71306 2.71757 2.73224 Beta virt. eigenvalues -- 2.74159 2.77156 2.79335 2.79999 2.80863 Beta virt. eigenvalues -- 2.81618 2.85013 2.86968 2.87758 2.90750 Beta virt. eigenvalues -- 2.92338 2.93190 2.93891 2.96249 2.98610 Beta virt. eigenvalues -- 2.99664 3.00558 3.01169 3.03002 3.04885 Beta virt. eigenvalues -- 3.07896 3.08392 3.10816 3.13226 3.14881 Beta virt. eigenvalues -- 3.17145 3.18539 3.19985 3.21550 3.24038 Beta virt. eigenvalues -- 3.26136 3.27809 3.28357 3.29381 3.30424 Beta virt. eigenvalues -- 3.32493 3.33334 3.35420 3.36743 3.37446 Beta virt. eigenvalues -- 3.38685 3.39380 3.40202 3.41248 3.43494 Beta virt. eigenvalues -- 3.44318 3.45113 3.47398 3.48002 3.48604 Beta virt. eigenvalues -- 3.50282 3.51023 3.52077 3.52212 3.52931 Beta virt. eigenvalues -- 3.54283 3.55055 3.55831 3.56142 3.57273 Beta virt. eigenvalues -- 3.59077 3.60940 3.61596 3.62716 3.63042 Beta virt. eigenvalues -- 3.64536 3.65622 3.66454 3.66821 3.68526 Beta virt. eigenvalues -- 3.69429 3.70019 3.71543 3.73197 3.73765 Beta virt. eigenvalues -- 3.74971 3.75308 3.76052 3.77225 3.78250 Beta virt. eigenvalues -- 3.78826 3.80552 3.81579 3.81697 3.83140 Beta virt. eigenvalues -- 3.84344 3.86363 3.87480 3.88782 3.90476 Beta virt. eigenvalues -- 3.90966 3.91606 3.92416 3.94195 3.94401 Beta virt. eigenvalues -- 3.95479 3.97071 3.98781 3.99135 4.01065 Beta virt. eigenvalues -- 4.01384 4.03280 4.03617 4.04194 4.04765 Beta virt. eigenvalues -- 4.06316 4.06626 4.08663 4.09122 4.09486 Beta virt. eigenvalues -- 4.10786 4.12754 4.14103 4.15011 4.16631 Beta virt. eigenvalues -- 4.17679 4.19323 4.19976 4.22122 4.23698 Beta virt. eigenvalues -- 4.24069 4.24865 4.25849 4.27460 4.28924 Beta virt. eigenvalues -- 4.30129 4.32353 4.32863 4.33130 4.35750 Beta virt. eigenvalues -- 4.36621 4.38730 4.38801 4.40500 4.41504 Beta virt. eigenvalues -- 4.45367 4.46373 4.46875 4.49308 4.50057 Beta virt. eigenvalues -- 4.51729 4.51858 4.53194 4.55203 4.56030 Beta virt. eigenvalues -- 4.57548 4.57846 4.59055 4.59852 4.61966 Beta virt. eigenvalues -- 4.62598 4.63078 4.64116 4.64874 4.66026 Beta virt. eigenvalues -- 4.66129 4.67707 4.69490 4.70220 4.71678 Beta virt. eigenvalues -- 4.72546 4.75536 4.75920 4.76916 4.79603 Beta virt. eigenvalues -- 4.81472 4.82812 4.85143 4.86918 4.87749 Beta virt. eigenvalues -- 4.90031 4.91442 4.93498 4.95446 4.95603 Beta virt. eigenvalues -- 4.98148 4.99109 4.99718 5.00536 5.02369 Beta virt. eigenvalues -- 5.03100 5.04795 5.05184 5.05954 5.08810 Beta virt. eigenvalues -- 5.09243 5.09565 5.10936 5.12832 5.13742 Beta virt. eigenvalues -- 5.16333 5.16895 5.18450 5.20088 5.22767 Beta virt. eigenvalues -- 5.23821 5.24917 5.25543 5.27261 5.28212 Beta virt. eigenvalues -- 5.30305 5.31395 5.32151 5.33611 5.36348 Beta virt. eigenvalues -- 5.37117 5.38394 5.41745 5.42385 5.44881 Beta virt. eigenvalues -- 5.46376 5.47166 5.48676 5.49879 5.52163 Beta virt. eigenvalues -- 5.53224 5.55058 5.57494 5.59891 5.62331 Beta virt. eigenvalues -- 5.67604 5.68632 5.73036 5.73528 5.79622 Beta virt. eigenvalues -- 5.81378 5.83206 5.85324 5.86570 5.88679 Beta virt. eigenvalues -- 5.89642 5.90612 5.93644 5.94786 5.96455 Beta virt. eigenvalues -- 6.00843 6.04422 6.07931 6.09285 6.10072 Beta virt. eigenvalues -- 6.14253 6.15275 6.29356 6.31996 6.36960 Beta virt. eigenvalues -- 6.38033 6.42306 6.43253 6.47925 6.49312 Beta virt. eigenvalues -- 6.53906 6.55822 6.56752 6.57802 6.60105 Beta virt. eigenvalues -- 6.63807 6.64523 6.65901 6.68767 6.70658 Beta virt. eigenvalues -- 6.73424 6.74848 6.75202 6.78322 6.78769 Beta virt. eigenvalues -- 6.82606 6.86295 6.88487 6.89884 6.92041 Beta virt. eigenvalues -- 6.95837 6.98894 7.00169 7.02014 7.04326 Beta virt. eigenvalues -- 7.04791 7.09341 7.11340 7.14266 7.15413 Beta virt. eigenvalues -- 7.18509 7.23066 7.25202 7.27439 7.32642 Beta virt. eigenvalues -- 7.37612 7.45940 7.47708 7.54172 7.61027 Beta virt. eigenvalues -- 7.65944 7.68717 7.77554 7.86300 7.99245 Beta virt. eigenvalues -- 8.04973 8.18119 8.35153 8.46900 14.69759 Beta virt. eigenvalues -- 14.94555 15.43814 15.81504 17.14041 17.56674 Beta virt. eigenvalues -- 17.96612 18.65607 18.96167 19.42609 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.912269 0.416025 0.420572 0.463716 -0.504702 -0.121354 2 H 0.416025 0.383998 -0.035740 0.005300 -0.005711 -0.019733 3 H 0.420572 -0.035740 0.402112 0.002946 -0.079111 -0.037114 4 H 0.463716 0.005300 0.002946 0.373474 -0.073377 0.007916 5 C -0.504702 -0.005711 -0.079111 -0.073377 6.291626 -0.413245 6 C -0.121354 -0.019733 -0.037114 0.007916 -0.413245 6.766355 7 H 0.021172 0.000566 0.001121 0.001850 0.006627 0.451976 8 H -0.052702 -0.007253 -0.012734 -0.002726 -0.052254 0.326450 9 C -0.064663 0.004945 -0.009846 0.003089 0.268942 -0.314658 10 H 0.011466 0.001283 -0.002116 0.001084 -0.002836 -0.017418 11 C -0.006467 0.001004 -0.000826 -0.000239 -0.026156 -0.004504 12 H -0.003065 0.000029 -0.000155 -0.000091 -0.003096 -0.012843 13 H -0.000309 -0.000116 0.000055 -0.000030 -0.006924 0.007079 14 H 0.000531 0.000126 0.000197 -0.000035 0.006955 -0.020664 15 C -0.164460 -0.033458 0.012096 -0.042201 -0.667385 0.093414 16 H 0.029258 0.001721 0.001481 -0.000968 -0.066476 -0.078333 17 H -0.027590 -0.005584 0.000204 -0.000684 0.001277 0.009157 18 H -0.036698 -0.007959 0.001977 -0.012607 -0.116484 0.023415 19 O 0.050757 -0.001266 0.014974 0.014895 -0.397971 0.045330 20 O 0.004524 -0.000628 0.002309 -0.003042 -0.017727 0.021370 21 H -0.000950 0.000249 -0.000814 -0.000172 0.002411 0.002001 22 O 0.004488 -0.000456 0.002373 -0.001799 -0.023876 0.099006 23 O -0.002731 -0.000046 -0.000855 -0.000215 0.000080 0.005135 7 8 9 10 11 12 1 C 0.021172 -0.052702 -0.064663 0.011466 -0.006467 -0.003065 2 H 0.000566 -0.007253 0.004945 0.001283 0.001004 0.000029 3 H 0.001121 -0.012734 -0.009846 -0.002116 -0.000826 -0.000155 4 H 0.001850 -0.002726 0.003089 0.001084 -0.000239 -0.000091 5 C 0.006627 -0.052254 0.268942 -0.002836 -0.026156 -0.003096 6 C 0.451976 0.326450 -0.314658 -0.017418 -0.004504 -0.012843 7 H 0.461399 -0.065586 -0.015760 -0.001158 -0.003436 -0.007743 8 H -0.065586 0.536067 0.017251 0.012201 -0.047150 -0.004453 9 C -0.015760 0.017251 6.360377 0.110008 -0.748825 -0.012225 10 H -0.001158 0.012201 0.110008 0.471706 -0.027987 -0.013368 11 C -0.003436 -0.047150 -0.748825 -0.027987 6.722172 0.427911 12 H -0.007743 -0.004453 -0.012225 -0.013368 0.427911 0.368514 13 H 0.003238 -0.004944 -0.057159 -0.015181 0.415626 0.008528 14 H -0.008069 0.004119 -0.040683 0.007584 0.413697 0.006557 15 C -0.081988 0.063349 -0.092766 -0.026905 -0.007451 0.002510 16 H -0.019455 0.004024 0.000892 0.004303 -0.000180 -0.000465 17 H 0.001239 -0.002949 -0.002767 -0.005470 0.002280 0.000558 18 H -0.001967 0.006020 -0.009493 0.000553 0.000608 -0.000003 19 O 0.004937 -0.006685 0.069583 -0.002511 0.009551 0.002509 20 O -0.000764 -0.000667 -0.223647 -0.007018 0.003997 -0.007974 21 H 0.001308 -0.000634 0.000683 0.016954 -0.012747 -0.000924 22 O -0.013966 0.008245 -0.251750 -0.021129 0.047756 -0.004917 23 O 0.001150 -0.007645 -0.192930 0.018389 0.043703 0.002048 13 14 15 16 17 18 1 C -0.000309 0.000531 -0.164460 0.029258 -0.027590 -0.036698 2 H -0.000116 0.000126 -0.033458 0.001721 -0.005584 -0.007959 3 H 0.000055 0.000197 0.012096 0.001481 0.000204 0.001977 4 H -0.000030 -0.000035 -0.042201 -0.000968 -0.000684 -0.012607 5 C -0.006924 0.006955 -0.667385 -0.066476 0.001277 -0.116484 6 C 0.007079 -0.020664 0.093414 -0.078333 0.009157 0.023415 7 H 0.003238 -0.008069 -0.081988 -0.019455 0.001239 -0.001967 8 H -0.004944 0.004119 0.063349 0.004024 -0.002949 0.006020 9 C -0.057159 -0.040683 -0.092766 0.000892 -0.002767 -0.009493 10 H -0.015181 0.007584 -0.026905 0.004303 -0.005470 0.000553 11 C 0.415626 0.413697 -0.007451 -0.000180 0.002280 0.000608 12 H 0.008528 0.006557 0.002510 -0.000465 0.000558 -0.000003 13 H 0.363628 -0.009689 0.000921 -0.000146 0.000097 0.000032 14 H -0.009689 0.368076 -0.000062 0.000291 -0.000012 0.000067 15 C 0.000921 -0.000062 7.049720 0.397183 0.387720 0.539304 16 H -0.000146 0.000291 0.397183 0.375991 -0.021175 0.000224 17 H 0.000097 -0.000012 0.387720 -0.021175 0.368304 0.006973 18 H 0.000032 0.000067 0.539304 0.000224 0.006973 0.396224 19 O 0.002342 -0.000510 0.037265 0.014909 -0.008775 -0.003464 20 O -0.001041 0.000698 -0.009559 -0.001027 -0.001137 0.004268 21 H -0.002181 0.000138 -0.001973 -0.000056 -0.000056 -0.000142 22 O 0.004609 -0.002424 0.011297 0.002346 0.000626 0.000724 23 O -0.005823 -0.003746 -0.001544 -0.000368 0.000093 -0.000002 19 20 21 22 23 1 C 0.050757 0.004524 -0.000950 0.004488 -0.002731 2 H -0.001266 -0.000628 0.000249 -0.000456 -0.000046 3 H 0.014974 0.002309 -0.000814 0.002373 -0.000855 4 H 0.014895 -0.003042 -0.000172 -0.001799 -0.000215 5 C -0.397971 -0.017727 0.002411 -0.023876 0.000080 6 C 0.045330 0.021370 0.002001 0.099006 0.005135 7 H 0.004937 -0.000764 0.001308 -0.013966 0.001150 8 H -0.006685 -0.000667 -0.000634 0.008245 -0.007645 9 C 0.069583 -0.223647 0.000683 -0.251750 -0.192930 10 H -0.002511 -0.007018 0.016954 -0.021129 0.018389 11 C 0.009551 0.003997 -0.012747 0.047756 0.043703 12 H 0.002509 -0.007974 -0.000924 -0.004917 0.002048 13 H 0.002342 -0.001041 -0.002181 0.004609 -0.005823 14 H -0.000510 0.000698 0.000138 -0.002424 -0.003746 15 C 0.037265 -0.009559 -0.001973 0.011297 -0.001544 16 H 0.014909 -0.001027 -0.000056 0.002346 -0.000368 17 H -0.008775 -0.001137 -0.000056 0.000626 0.000093 18 H -0.003464 0.004268 -0.000142 0.000724 -0.000002 19 O 8.962472 -0.225190 0.009133 -0.019439 0.006512 20 O -0.225190 9.034776 0.001642 0.030560 -0.004036 21 H 0.009133 0.001642 0.527700 0.025307 0.214300 22 O -0.019439 0.030560 0.025307 8.756989 -0.116715 23 O 0.006512 -0.004036 0.214300 -0.116715 8.405368 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.036930 -0.005204 0.004434 -0.003809 -0.048056 -0.006708 2 H -0.005204 0.000107 -0.000801 0.001401 0.006638 -0.000406 3 H 0.004434 -0.000801 0.001970 -0.001170 -0.008141 -0.000079 4 H -0.003809 0.001401 -0.001170 -0.000677 0.004804 0.000836 5 C -0.048056 0.006638 -0.008141 0.004804 0.117061 0.008038 6 C -0.006708 -0.000406 -0.000079 0.000836 0.008038 -0.003531 7 H -0.000991 -0.000254 -0.000038 0.000152 -0.001310 0.003296 8 H -0.000828 0.000312 -0.000698 0.000004 -0.001468 0.000884 9 C -0.016386 -0.000159 -0.002194 0.000098 0.016401 -0.048746 10 H 0.002090 -0.000064 0.000219 -0.000289 -0.011413 -0.001337 11 C 0.002513 -0.000026 0.000395 -0.000109 0.000443 0.007954 12 H 0.000092 0.000018 0.000009 -0.000009 0.000508 0.001329 13 H 0.000024 -0.000009 0.000022 -0.000007 0.000670 0.000055 14 H -0.000105 -0.000018 0.000004 -0.000007 -0.000117 0.001016 15 C 0.007459 -0.000906 0.001593 -0.000688 -0.022829 0.006182 16 H 0.001719 0.000073 0.000120 -0.000116 -0.005371 -0.000695 17 H -0.001347 -0.000058 0.000014 0.000220 0.003548 0.000740 18 H 0.005134 -0.000429 0.000486 -0.000976 -0.019417 0.000140 19 O 0.001364 -0.000223 -0.000828 -0.000595 -0.000913 -0.013169 20 O 0.010241 -0.000547 0.001830 0.000142 -0.008530 0.023151 21 H -0.000629 -0.000011 -0.000097 -0.000020 0.001150 0.000279 22 O 0.005777 -0.000289 0.000957 -0.000177 -0.005831 0.011175 23 O 0.001520 0.000001 0.000284 0.000032 -0.002075 -0.002033 7 8 9 10 11 12 1 C -0.000991 -0.000828 -0.016386 0.002090 0.002513 0.000092 2 H -0.000254 0.000312 -0.000159 -0.000064 -0.000026 0.000018 3 H -0.000038 -0.000698 -0.002194 0.000219 0.000395 0.000009 4 H 0.000152 0.000004 0.000098 -0.000289 -0.000109 -0.000009 5 C -0.001310 -0.001468 0.016401 -0.011413 0.000443 0.000508 6 C 0.003296 0.000884 -0.048746 -0.001337 0.007954 0.001329 7 H -0.001467 0.000396 -0.001306 0.002491 -0.002704 -0.000044 8 H 0.000396 0.005072 -0.000420 0.000059 0.004897 -0.000034 9 C -0.001306 -0.000420 0.817515 0.001110 0.002730 -0.003789 10 H 0.002491 0.000059 0.001110 -0.082345 0.008623 0.001198 11 C -0.002704 0.004897 0.002730 0.008623 -0.008355 -0.002712 12 H -0.000044 -0.000034 -0.003789 0.001198 -0.002712 0.001812 13 H -0.000092 -0.000061 0.001458 0.000813 -0.002375 0.001907 14 H -0.000421 0.000628 -0.004730 -0.000527 0.011296 -0.000035 15 C 0.003987 -0.001474 -0.017386 0.000978 0.001035 -0.000089 16 H 0.000251 -0.000040 -0.002623 0.000257 0.000697 -0.000060 17 H 0.000149 -0.000048 0.000478 -0.000074 -0.000290 -0.000040 18 H 0.000340 -0.000042 -0.002479 0.000665 0.000298 -0.000005 19 O -0.000088 -0.001397 0.063216 -0.003285 -0.002312 0.000166 20 O -0.000647 0.001855 -0.176004 -0.030419 0.004756 -0.000574 21 H -0.000007 0.000025 0.005872 -0.000003 -0.000971 0.000035 22 O 0.000248 0.000807 -0.056581 0.003766 -0.005673 0.000014 23 O -0.000298 0.000124 -0.013983 0.001814 0.003965 0.000190 13 14 15 16 17 18 1 C 0.000024 -0.000105 0.007459 0.001719 -0.001347 0.005134 2 H -0.000009 -0.000018 -0.000906 0.000073 -0.000058 -0.000429 3 H 0.000022 0.000004 0.001593 0.000120 0.000014 0.000486 4 H -0.000007 -0.000007 -0.000688 -0.000116 0.000220 -0.000976 5 C 0.000670 -0.000117 -0.022829 -0.005371 0.003548 -0.019417 6 C 0.000055 0.001016 0.006182 -0.000695 0.000740 0.000140 7 H -0.000092 -0.000421 0.003987 0.000251 0.000149 0.000340 8 H -0.000061 0.000628 -0.001474 -0.000040 -0.000048 -0.000042 9 C 0.001458 -0.004730 -0.017386 -0.002623 0.000478 -0.002479 10 H 0.000813 -0.000527 0.000978 0.000257 -0.000074 0.000665 11 C -0.002375 0.011296 0.001035 0.000697 -0.000290 0.000298 12 H 0.001907 -0.000035 -0.000089 -0.000060 -0.000040 -0.000005 13 H 0.002049 -0.001082 0.000134 0.000023 0.000005 0.000023 14 H -0.001082 0.011077 0.000028 0.000064 -0.000022 -0.000004 15 C 0.000134 0.000028 0.010042 -0.000275 -0.001343 0.006777 16 H 0.000023 0.000064 -0.000275 0.002948 -0.000375 0.000930 17 H 0.000005 -0.000022 -0.001343 -0.000375 -0.000327 -0.001248 18 H 0.000023 -0.000004 0.006777 0.000930 -0.001248 0.007889 19 O -0.000041 -0.000213 -0.007945 0.000217 -0.000281 0.002750 20 O -0.000525 0.000658 0.012557 0.000252 0.000249 -0.000435 21 H 0.000032 -0.000082 -0.000046 -0.000004 -0.000006 0.000003 22 O -0.000465 0.000411 0.001675 0.000209 -0.000112 0.000363 23 O 0.000339 -0.000215 0.000067 -0.000016 0.000009 -0.000002 19 20 21 22 23 1 C 0.001364 0.010241 -0.000629 0.005777 0.001520 2 H -0.000223 -0.000547 -0.000011 -0.000289 0.000001 3 H -0.000828 0.001830 -0.000097 0.000957 0.000284 4 H -0.000595 0.000142 -0.000020 -0.000177 0.000032 5 C -0.000913 -0.008530 0.001150 -0.005831 -0.002075 6 C -0.013169 0.023151 0.000279 0.011175 -0.002033 7 H -0.000088 -0.000647 -0.000007 0.000248 -0.000298 8 H -0.001397 0.001855 0.000025 0.000807 0.000124 9 C 0.063216 -0.176004 0.005872 -0.056581 -0.013983 10 H -0.003285 -0.030419 -0.000003 0.003766 0.001814 11 C -0.002312 0.004756 -0.000971 -0.005673 0.003965 12 H 0.000166 -0.000574 0.000035 0.000014 0.000190 13 H -0.000041 -0.000525 0.000032 -0.000465 0.000339 14 H -0.000213 0.000658 -0.000082 0.000411 -0.000215 15 C -0.007945 0.012557 -0.000046 0.001675 0.000067 16 H 0.000217 0.000252 -0.000004 0.000209 -0.000016 17 H -0.000281 0.000249 -0.000006 -0.000112 0.000009 18 H 0.002750 -0.000435 0.000003 0.000363 -0.000002 19 O 0.075708 -0.050005 0.001245 -0.012802 -0.002441 20 O -0.050005 0.545195 -0.003410 0.018986 0.003872 21 H 0.001245 -0.003410 0.002097 -0.000295 -0.001174 22 O -0.012802 0.018986 -0.000295 0.131551 -0.009780 23 O -0.002441 0.003872 -0.001174 -0.009780 0.017827 Mulliken charges and spin densities: 1 2 1 C -1.349088 -0.004766 2 H 0.302704 -0.000854 3 H 0.316895 -0.001709 4 H 0.263916 -0.000959 5 C 1.879414 0.023792 6 C -0.818737 -0.011628 7 H 0.263308 0.001644 8 H 0.290658 0.008555 9 C 1.201401 0.562091 10 H 0.487564 -0.105673 11 C -1.202337 0.024076 12 H 0.252158 -0.000113 13 H 0.297387 0.002898 14 H 0.276858 0.017602 15 C -1.465028 -0.000466 16 H 0.356024 -0.001813 17 H 0.297670 -0.000158 18 H 0.208428 0.000761 19 O -0.579357 0.048128 20 O -0.600686 0.352649 21 H 0.218824 0.003983 22 O -0.537855 0.083933 23 O -0.360120 -0.001972 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.465573 -0.008288 5 C 1.879414 0.023792 6 C -0.264772 -0.001429 9 C 1.201401 0.562091 11 C -0.375935 0.044464 15 C -0.602906 -0.001677 19 O -0.579357 0.048128 20 O -0.113121 0.246976 22 O -0.537855 0.083933 23 O -0.141296 0.002010 APT charges: 1 1 C -2.499840 2 H 0.803471 3 H 0.361985 4 H 0.822810 5 C 1.450017 6 C -1.497620 7 H 0.612764 8 H 0.692984 9 C 0.988556 10 H 0.482521 11 C -2.491739 12 H 0.591195 13 H 0.744265 14 H 0.754559 15 C -2.544426 16 H 0.458167 17 H 0.758236 18 H 0.865516 19 O -0.362045 20 O -0.573586 21 H 0.594697 22 O -0.169684 23 O -0.842802 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.511574 5 C 1.450017 6 C -0.191872 9 C 0.988556 11 C -0.401720 15 C -0.462507 19 O -0.362045 20 O -0.091065 22 O -0.169684 23 O -0.248105 Electronic spatial extent (au): = 1590.4968 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4732 Y= 1.5907 Z= -1.8288 Tot= 2.4696 Quadrupole moment (field-independent basis, Debye-Ang): XX= -60.8894 YY= -58.0363 ZZ= -64.7592 XY= 0.9138 XZ= 4.7944 YZ= -1.8776 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.3389 YY= 3.1920 ZZ= -3.5309 XY= 0.9138 XZ= 4.7944 YZ= -1.8776 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.2117 YYY= -13.9442 ZZZ= -3.1260 XYY= 10.6425 XXY= 0.0473 XXZ= 7.7373 XZZ= 7.2135 YZZ= -3.0052 YYZ= 6.8648 XYZ= -6.9358 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1263.8994 YYYY= -423.2337 ZZZZ= -368.0022 XXXY= 9.2206 XXXZ= 6.0979 YYYX= -26.3701 YYYZ= -9.5082 ZZZX= 1.7954 ZZZY= -5.2654 XXYY= -270.8994 XXZZ= -258.7520 YYZZ= -129.2695 XXYZ= -16.7011 YYXZ= 11.9102 ZZXY= -9.4428 N-N= 6.134631173628D+02 E-N=-2.484737793242D+03 KE= 5.336681391109D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 114.239 1.868 103.216 -1.350 -2.773 111.247 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.00153 -1.71966 -0.61362 -0.57362 2 H(1) -0.00019 -0.85685 -0.30575 -0.28582 3 H(1) 0.00000 -0.01948 -0.00695 -0.00650 4 H(1) -0.00002 -0.08965 -0.03199 -0.02990 5 C(13) 0.00103 1.16245 0.41479 0.38775 6 C(13) -0.00213 -2.39494 -0.85457 -0.79887 7 H(1) 0.00005 0.21541 0.07686 0.07185 8 H(1) 0.01114 49.77837 17.76216 16.60428 9 C(13) 0.09603 107.95203 38.51997 36.00892 10 H(1) -0.02002 -89.50684 -31.93826 -29.85627 11 C(13) 0.01470 16.52266 5.89570 5.51137 12 H(1) 0.00083 3.69271 1.31765 1.23176 13 H(1) 0.00188 8.41246 3.00178 2.80610 14 H(1) 0.01463 65.38430 23.33074 21.80985 15 C(13) 0.00099 1.10766 0.39524 0.36947 16 H(1) -0.00008 -0.33688 -0.12021 -0.11237 17 H(1) -0.00016 -0.70444 -0.25136 -0.23498 18 H(1) 0.00015 0.68232 0.24347 0.22760 19 O(17) 0.01462 -8.85984 -3.16141 -2.95533 20 O(17) 0.03700 -22.42653 -8.00234 -7.48068 21 H(1) 0.00107 4.78115 1.70603 1.59482 22 O(17) 0.01746 -10.58662 -3.77757 -3.53132 23 O(17) 0.02928 -17.74730 -6.33268 -5.91986 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.001799 -0.001966 0.000167 2 Atom 0.001410 -0.001783 0.000373 3 Atom -0.000190 -0.000123 0.000312 4 Atom 0.001524 -0.000874 -0.000649 5 Atom 0.010033 -0.011097 0.001064 6 Atom -0.004825 -0.008716 0.013540 7 Atom 0.000792 0.000380 -0.001172 8 Atom -0.000810 -0.004343 0.005152 9 Atom -0.291060 -0.322673 0.613733 10 Atom -0.001537 -0.098312 0.099849 11 Atom 0.008152 0.011300 -0.019452 12 Atom -0.006508 0.012707 -0.006199 13 Atom 0.012209 -0.005946 -0.006263 14 Atom -0.001679 -0.000516 0.002195 15 Atom 0.004630 -0.000971 -0.003658 16 Atom 0.003371 -0.000124 -0.003248 17 Atom 0.002108 -0.001145 -0.000962 18 Atom 0.004290 -0.002148 -0.002142 19 Atom 0.188130 -0.173233 -0.014896 20 Atom 0.453793 -0.741355 0.287561 21 Atom -0.000487 0.003298 -0.002811 22 Atom 0.142860 -0.285914 0.143054 23 Atom -0.029895 0.002008 0.027887 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.002031 0.002007 0.000514 2 Atom 0.001060 0.002165 0.000669 3 Atom 0.002849 0.002059 0.002544 4 Atom 0.002103 0.001798 0.001117 5 Atom 0.014941 -0.011056 -0.011564 6 Atom -0.002201 0.007005 -0.012864 7 Atom -0.007503 0.003998 -0.005538 8 Atom -0.001476 0.006396 0.000196 9 Atom 0.037809 -0.218866 -0.169595 10 Atom 0.038362 -0.137532 -0.044539 11 Atom 0.034986 -0.015038 -0.015666 12 Atom 0.006533 -0.000462 0.002412 13 Atom 0.007205 0.002929 0.000832 14 Atom 0.006387 -0.003775 -0.003511 15 Atom -0.006876 -0.000038 0.001140 16 Atom -0.005362 0.000528 -0.000813 17 Atom -0.002106 0.001431 -0.001066 18 Atom -0.000820 0.000570 -0.000291 19 Atom 0.026378 -0.227302 -0.063169 20 Atom 0.314102 -1.189689 -0.277165 21 Atom -0.006321 0.001709 -0.003633 22 Atom 0.039306 -0.409858 -0.036742 23 Atom -0.009878 0.022541 -0.023692 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0029 -0.389 -0.139 -0.130 -0.4431 0.8852 0.1415 1 C(13) Bbb -0.0009 -0.125 -0.045 -0.042 -0.3865 -0.3310 0.8609 Bcc 0.0038 0.514 0.183 0.172 0.8089 0.3267 0.4888 Baa -0.0021 -1.122 -0.400 -0.374 -0.2813 0.9595 -0.0133 2 H(1) Bbb -0.0013 -0.701 -0.250 -0.234 -0.5760 -0.1578 0.8020 Bcc 0.0034 1.823 0.651 0.608 0.7675 0.2333 0.5971 Baa -0.0031 -1.640 -0.585 -0.547 -0.6108 0.7652 -0.2035 3 H(1) Bbb -0.0019 -1.015 -0.362 -0.338 -0.5608 -0.2366 0.7935 Bcc 0.0050 2.654 0.947 0.885 0.5590 0.5987 0.5736 Baa -0.0021 -1.122 -0.401 -0.374 -0.4543 0.8832 -0.1166 4 H(1) Bbb -0.0017 -0.884 -0.316 -0.295 -0.4354 -0.1059 0.8940 Bcc 0.0038 2.007 0.716 0.669 0.7772 0.4569 0.4326 Baa -0.0206 -2.758 -0.984 -0.920 -0.3234 0.8932 0.3124 5 C(13) Bbb -0.0063 -0.846 -0.302 -0.282 0.5982 -0.0629 0.7989 Bcc 0.0269 3.604 1.286 1.202 0.7332 0.4453 -0.5140 Baa -0.0147 -1.972 -0.704 -0.658 -0.1089 0.8941 0.4344 6 C(13) Bbb -0.0067 -0.905 -0.323 -0.302 0.9574 0.2119 -0.1962 Bcc 0.0214 2.878 1.027 0.960 0.2675 -0.3945 0.8791 Baa -0.0073 -3.921 -1.399 -1.308 0.5426 0.7689 0.3381 7 H(1) Bbb -0.0043 -2.291 -0.818 -0.764 -0.5745 0.0460 0.8172 Bcc 0.0116 6.213 2.217 2.072 -0.6128 0.6377 -0.4667 Baa -0.0060 -3.202 -1.143 -1.068 0.6639 0.6369 -0.3919 8 H(1) Bbb -0.0033 -1.737 -0.620 -0.579 -0.5168 0.7695 0.3752 Bcc 0.0093 4.939 1.762 1.648 0.5406 -0.0465 0.8400 Baa -0.3525 -47.298 -16.877 -15.777 0.0504 0.9817 0.1837 9 C(13) Bbb -0.3411 -45.776 -16.334 -15.269 0.9742 -0.0888 0.2075 Bcc 0.6936 93.075 33.211 31.046 -0.2200 -0.1685 0.9608 Baa -0.1119 -59.709 -21.306 -19.917 -0.4079 0.9101 -0.0735 10 H(1) Bbb -0.0950 -50.704 -18.092 -16.913 0.7174 0.3693 0.5907 Bcc 0.2069 110.413 39.398 36.830 -0.5647 -0.1882 0.8035 Baa -0.0261 -3.504 -1.250 -1.169 0.2393 0.1761 0.9549 11 C(13) Bbb -0.0253 -3.394 -1.211 -1.132 0.7114 -0.7011 -0.0490 Bcc 0.0514 6.898 2.461 2.301 0.6608 0.6910 -0.2930 Baa -0.0090 -4.814 -1.718 -1.606 0.8640 -0.3043 0.4012 12 H(1) Bbb -0.0059 -3.158 -1.127 -1.053 -0.4131 0.0270 0.9103 Bcc 0.0149 7.972 2.845 2.659 0.2878 0.9522 0.1024 Baa -0.0085 -4.522 -1.614 -1.508 -0.3397 0.9354 0.0981 13 H(1) Bbb -0.0067 -3.562 -1.271 -1.188 -0.0996 -0.1395 0.9852 Bcc 0.0152 8.084 2.885 2.697 0.9352 0.3249 0.1405 Baa -0.0075 -4.020 -1.434 -1.341 0.7519 -0.6570 0.0547 14 H(1) Bbb -0.0016 -0.851 -0.304 -0.284 0.3596 0.4783 0.8012 Bcc 0.0091 4.871 1.738 1.625 -0.5525 -0.5828 0.5959 Baa -0.0060 -0.801 -0.286 -0.267 0.5035 0.7782 -0.3754 15 C(13) Bbb -0.0033 -0.445 -0.159 -0.149 0.2505 0.2844 0.9254 Bcc 0.0093 1.246 0.445 0.416 0.8269 -0.5599 -0.0517 Baa -0.0042 -2.219 -0.792 -0.740 0.5181 0.7653 0.3820 16 H(1) Bbb -0.0032 -1.697 -0.606 -0.566 -0.2896 -0.2633 0.9202 Bcc 0.0073 3.917 1.398 1.306 0.8048 -0.5874 0.0852 Baa -0.0023 -1.235 -0.441 -0.412 0.2949 0.8770 0.3793 17 H(1) Bbb -0.0015 -0.788 -0.281 -0.263 -0.4678 -0.2136 0.8576 Bcc 0.0038 2.023 0.722 0.675 0.8332 -0.4303 0.3473 Baa -0.0024 -1.303 -0.465 -0.435 0.0356 0.7508 0.6595 18 H(1) Bbb -0.0020 -1.070 -0.382 -0.357 -0.1520 -0.6482 0.7461 Bcc 0.0044 2.373 0.847 0.792 0.9877 -0.1268 0.0910 Baa -0.2102 15.213 5.428 5.075 0.2731 0.7759 0.5687 19 O(17) Bbb -0.1315 9.519 3.396 3.175 -0.4875 0.6212 -0.6135 Bcc 0.3418 -24.732 -8.825 -8.250 0.8293 0.1097 -0.5479 Baa -0.8304 60.084 21.439 20.042 0.6225 -0.5877 0.5168 20 O(17) Bbb -0.8066 58.368 20.827 19.470 0.3048 0.7903 0.5315 Bcc 1.6370 -118.452 -42.267 -39.511 0.7208 0.1734 -0.6711 Baa -0.0056 -2.979 -1.063 -0.994 0.6394 0.6334 0.4359 21 H(1) Bbb -0.0037 -1.977 -0.705 -0.659 -0.5333 -0.0431 0.8448 Bcc 0.0093 4.956 1.768 1.653 -0.5539 0.7726 -0.3102 Baa -0.2895 20.948 7.475 6.987 -0.1016 0.9948 -0.0117 22 O(17) Bbb -0.2668 19.302 6.888 6.439 0.7012 0.0799 0.7085 Bcc 0.5562 -40.250 -14.362 -13.426 0.7057 0.0637 -0.7057 Baa -0.0377 2.730 0.974 0.911 0.9502 0.0530 -0.3072 23 O(17) Bbb -0.0117 0.849 0.303 0.283 0.1021 0.8783 0.4671 Bcc 0.0495 -3.580 -1.277 -1.194 0.2946 -0.4752 0.8291 --------------------------------------------------------------------------------- Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000330827 0.001275296 0.000287294 2 1 0.001755425 -0.001198121 0.003190867 3 1 -0.002025276 0.002743462 0.001464545 4 1 0.002761313 0.002411624 -0.001252554 5 6 0.003014126 -0.002936872 0.004983089 6 6 0.000030704 0.000196370 0.001431176 7 1 0.000488712 -0.003782688 0.000319951 8 1 0.000158148 0.000396304 0.004033428 9 6 0.001091440 -0.005635342 -0.007437072 10 1 -0.008869006 -0.002373233 0.007936060 11 6 -0.000436128 0.000013943 0.000221929 12 1 0.000780650 -0.003643352 -0.001596573 13 1 -0.003480487 0.000707605 -0.001555511 14 1 -0.001752258 -0.001597948 0.003934852 15 6 0.000685576 -0.000695018 -0.000642466 16 1 -0.000566663 -0.002514548 -0.002639610 17 1 0.001693032 -0.002333809 0.002560977 18 1 0.003218170 0.001418266 -0.001669743 19 8 0.004664423 0.013969639 0.001883836 20 8 0.000481783 -0.006034150 -0.017935402 21 1 0.004763453 0.008156373 -0.007311756 22 8 0.010116681 0.002960951 0.011841410 23 8 -0.018904645 -0.001504752 -0.002048729 ------------------------------------------------------------------- Cartesian Forces: Max 0.018904645 RMS 0.005094778 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.018162378 RMS 0.003879840 Search for a saddle point. Step number 1 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.18540 0.00026 0.00251 0.00276 0.00341 Eigenvalues --- 0.00594 0.01420 0.01942 0.03100 0.03592 Eigenvalues --- 0.03783 0.04307 0.04355 0.04436 0.04478 Eigenvalues --- 0.04567 0.04698 0.05614 0.05642 0.06907 Eigenvalues --- 0.07522 0.07847 0.10736 0.12007 0.12029 Eigenvalues --- 0.12238 0.12359 0.13110 0.13966 0.14015 Eigenvalues --- 0.14289 0.14803 0.15469 0.16341 0.16949 Eigenvalues --- 0.18102 0.18964 0.22002 0.22892 0.24595 Eigenvalues --- 0.25594 0.26291 0.27372 0.27922 0.28471 Eigenvalues --- 0.31075 0.31231 0.32049 0.32368 0.32839 Eigenvalues --- 0.33083 0.33159 0.33304 0.33348 0.33517 Eigenvalues --- 0.33753 0.33842 0.34150 0.41525 0.47712 Eigenvalues --- 0.61737 0.69571 1.22378 Eigenvectors required to have negative eigenvalues: R13 R20 A15 D29 R12 1 -0.93558 0.17134 0.09656 0.08435 -0.08188 A11 D28 D30 A35 D44 1 0.07000 0.06534 0.06225 0.06123 -0.05730 RFO step: Lambda0=4.706847284D-04 Lambda=-4.78393042D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04206451 RMS(Int)= 0.00127760 Iteration 2 RMS(Cart)= 0.00142258 RMS(Int)= 0.00000936 Iteration 3 RMS(Cart)= 0.00000126 RMS(Int)= 0.00000933 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000933 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07080 -0.00380 0.00000 -0.01158 -0.01158 2.05923 R2 2.06856 -0.00362 0.00000 -0.01036 -0.01036 2.05820 R3 2.06948 -0.00382 0.00000 -0.01086 -0.01086 2.05862 R4 2.89224 -0.00696 0.00000 -0.02047 -0.02047 2.87176 R5 2.97954 -0.00804 0.00000 -0.02247 -0.02247 2.95707 R6 2.89468 -0.00692 0.00000 -0.01915 -0.01915 2.87553 R7 2.74149 -0.01052 0.00000 -0.03010 -0.03010 2.71139 R8 2.06888 -0.00379 0.00000 -0.01155 -0.01155 2.05733 R9 2.07643 -0.00400 0.00000 -0.01196 -0.01196 2.06447 R10 2.87072 -0.00854 0.00000 -0.02548 -0.02548 2.84523 R11 2.85721 -0.00667 0.00000 -0.01489 -0.01489 2.84232 R12 2.63557 -0.01066 0.00000 -0.01652 -0.01652 2.61905 R13 2.23891 -0.01211 0.00000 0.03783 0.03783 2.27674 R14 2.06904 -0.00399 0.00000 -0.01146 -0.01146 2.05758 R15 2.06455 -0.00384 0.00000 -0.01094 -0.01094 2.05361 R16 2.08052 -0.00450 0.00000 -0.01375 -0.01375 2.06677 R17 2.06759 -0.00360 0.00000 -0.01031 -0.01031 2.05727 R18 2.07265 -0.00381 0.00000 -0.01169 -0.01169 2.06095 R19 2.06980 -0.00385 0.00000 -0.01100 -0.01100 2.05880 R20 2.68367 -0.01549 0.00000 -0.07038 -0.07038 2.61329 R21 1.84687 -0.01190 0.00000 -0.02371 -0.02371 1.82316 R22 2.75344 -0.01816 0.00000 -0.07277 -0.07277 2.68066 A1 1.89705 0.00063 0.00000 0.00236 0.00235 1.89940 A2 1.88966 0.00060 0.00000 0.00321 0.00321 1.89287 A3 1.91869 -0.00041 0.00000 -0.00158 -0.00158 1.91711 A4 1.89713 0.00082 0.00000 0.00387 0.00387 1.90100 A5 1.93340 -0.00093 0.00000 -0.00605 -0.00605 1.92734 A6 1.92702 -0.00065 0.00000 -0.00150 -0.00150 1.92552 A7 1.95030 -0.00082 0.00000 -0.00407 -0.00407 1.94623 A8 1.94926 0.00037 0.00000 0.00032 0.00029 1.94955 A9 1.79559 0.00039 0.00000 0.00667 0.00666 1.80225 A10 1.93439 0.00021 0.00000 -0.00312 -0.00312 1.93127 A11 1.91053 0.00012 0.00000 -0.00151 -0.00150 1.90902 A12 1.91888 -0.00027 0.00000 0.00246 0.00245 1.92133 A13 1.91289 0.00052 0.00000 0.00232 0.00234 1.91523 A14 1.90443 0.00089 0.00000 -0.00018 -0.00022 1.90421 A15 1.99518 -0.00288 0.00000 -0.01384 -0.01386 1.98132 A16 1.86825 -0.00002 0.00000 0.00573 0.00571 1.87396 A17 1.87158 0.00128 0.00000 0.00668 0.00668 1.87827 A18 1.90726 0.00036 0.00000 0.00061 0.00056 1.90782 A19 2.07800 -0.00036 0.00000 -0.00702 -0.00702 2.07099 A20 1.86825 0.00032 0.00000 0.00606 0.00606 1.87431 A21 2.02509 0.00045 0.00000 -0.00003 -0.00002 2.02507 A22 1.92395 -0.00074 0.00000 -0.00481 -0.00482 1.91913 A23 1.93450 -0.00036 0.00000 -0.00135 -0.00136 1.93314 A24 1.92609 -0.00110 0.00000 -0.00391 -0.00391 1.92218 A25 1.89887 0.00059 0.00000 0.00153 0.00153 1.90040 A26 1.89002 0.00083 0.00000 0.00358 0.00357 1.89359 A27 1.88937 0.00086 0.00000 0.00531 0.00531 1.89468 A28 1.92981 -0.00093 0.00000 -0.00382 -0.00383 1.92598 A29 1.92620 -0.00055 0.00000 -0.00432 -0.00433 1.92187 A30 1.92450 -0.00052 0.00000 -0.00063 -0.00063 1.92386 A31 1.89531 0.00069 0.00000 0.00177 0.00175 1.89706 A32 1.89392 0.00077 0.00000 0.00429 0.00429 1.89821 A33 1.89322 0.00060 0.00000 0.00303 0.00303 1.89625 A34 1.91316 -0.00186 0.00000 0.00532 0.00532 1.91849 A35 1.70523 0.00151 0.00000 0.00994 0.00994 1.71517 A36 1.91930 -0.00383 0.00000 -0.00121 -0.00121 1.91809 A37 1.74109 -0.00129 0.00000 0.01793 0.01793 1.75902 D1 -1.13294 0.00008 0.00000 0.00690 0.00689 -1.12604 D2 1.04512 0.00001 0.00000 -0.00006 -0.00007 1.04505 D3 3.10235 0.00010 0.00000 0.00678 0.00678 3.10913 D4 0.96401 0.00001 0.00000 0.00495 0.00495 0.96896 D5 -3.14112 -0.00006 0.00000 -0.00201 -0.00202 3.14005 D6 -1.08389 0.00002 0.00000 0.00483 0.00484 -1.07906 D7 3.06651 0.00000 0.00000 0.00486 0.00486 3.07137 D8 -1.03862 -0.00007 0.00000 -0.00210 -0.00210 -1.04072 D9 1.01861 0.00002 0.00000 0.00474 0.00475 1.02335 D10 2.21711 0.00043 0.00000 -0.00371 -0.00371 2.21340 D11 0.17653 -0.00037 0.00000 -0.01183 -0.01181 0.16472 D12 -1.96474 0.00051 0.00000 -0.00277 -0.00278 -1.96752 D13 0.03080 0.00040 0.00000 0.00127 0.00127 0.03207 D14 -2.00978 -0.00040 0.00000 -0.00684 -0.00683 -2.01661 D15 2.13214 0.00047 0.00000 0.00221 0.00220 2.13434 D16 -2.08869 0.00051 0.00000 0.00122 0.00122 -2.08747 D17 2.15392 -0.00028 0.00000 -0.00690 -0.00689 2.14703 D18 0.01265 0.00059 0.00000 0.00215 0.00215 0.01480 D19 3.02125 0.00045 0.00000 0.01010 0.01010 3.03135 D20 -1.16459 0.00035 0.00000 0.00703 0.00703 -1.15756 D21 0.92673 0.00042 0.00000 0.00763 0.00763 0.93436 D22 -1.07504 -0.00019 0.00000 0.00265 0.00265 -1.07239 D23 1.02231 -0.00029 0.00000 -0.00043 -0.00042 1.02188 D24 3.11363 -0.00022 0.00000 0.00018 0.00018 3.11381 D25 1.03952 -0.00008 0.00000 0.00035 0.00034 1.03986 D26 3.13687 -0.00018 0.00000 -0.00273 -0.00273 3.13414 D27 -1.05499 -0.00011 0.00000 -0.00213 -0.00213 -1.05712 D28 3.01575 0.00049 0.00000 0.00294 0.00293 3.01868 D29 0.93988 0.00118 0.00000 0.00479 0.00479 0.94467 D30 -1.18893 0.00101 0.00000 0.00807 0.00808 -1.18086 D31 -2.61953 0.00026 0.00000 -0.01292 -0.01291 -2.63245 D32 1.32383 -0.00040 0.00000 -0.01260 -0.01258 1.31125 D33 -0.49534 0.00000 0.00000 -0.01405 -0.01407 -0.50941 D34 -2.83516 -0.00067 0.00000 -0.01373 -0.01374 -2.84890 D35 1.52392 0.00085 0.00000 -0.00341 -0.00341 1.52051 D36 -0.81590 0.00018 0.00000 -0.00308 -0.00308 -0.81898 D37 1.02066 -0.00038 0.00000 -0.00134 -0.00134 1.01932 D38 3.12404 -0.00037 0.00000 -0.00347 -0.00347 3.12057 D39 -1.06627 -0.00024 0.00000 -0.00025 -0.00026 -1.06653 D40 -2.99133 0.00024 0.00000 0.00051 0.00052 -2.99081 D41 -0.88795 0.00025 0.00000 -0.00162 -0.00161 -0.88956 D42 1.20493 0.00038 0.00000 0.00160 0.00160 1.20653 D43 -2.92892 0.00028 0.00000 0.03192 0.03192 -2.89700 D44 0.98670 0.00006 0.00000 0.03602 0.03602 1.02272 D45 -1.11565 0.00082 0.00000 0.01127 0.01127 -1.10438 D46 1.77379 -0.00135 0.00000 -0.12426 -0.12426 1.64954 Item Value Threshold Converged? Maximum Force 0.018162 0.000450 NO RMS Force 0.003880 0.000300 NO Maximum Displacement 0.190420 0.001800 NO RMS Displacement 0.041555 0.001200 NO Predicted change in Energy=-2.239812D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.006696 -1.080053 -1.122698 2 1 0 -2.454990 -0.597616 -1.990870 3 1 0 -1.222160 -1.755167 -1.461781 4 1 0 -2.776393 -1.659850 -0.614627 5 6 0 -1.433849 -0.028688 -0.186815 6 6 0 -0.255268 0.753824 -0.855599 7 1 0 -0.444141 1.824348 -0.796011 8 1 0 -0.206134 0.489751 -1.914535 9 6 0 1.081262 0.490522 -0.214280 10 1 0 0.651824 0.349050 1.031576 11 6 0 2.125957 1.571876 -0.253975 12 1 0 1.745576 2.473813 0.222845 13 1 0 3.028243 1.254928 0.262153 14 1 0 2.382878 1.809228 -1.290223 15 6 0 -2.506614 0.932733 0.303393 16 1 0 -2.097382 1.605109 1.055472 17 1 0 -2.885470 1.527740 -0.528390 18 1 0 -3.336239 0.379498 0.742253 19 8 0 -0.928879 -0.804156 0.909693 20 8 0 -0.229252 0.011011 1.780562 21 1 0 2.100582 -1.721006 0.857672 22 8 0 1.494044 -0.769041 -0.619183 23 8 0 2.572633 -1.207342 0.191255 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089695 0.000000 3 H 1.089152 1.771928 0.000000 4 H 1.089373 1.767961 1.772680 0.000000 5 C 1.519671 2.149657 2.156636 2.155491 0.000000 6 C 2.549892 2.820285 2.756333 3.498566 1.564816 7 H 3.314189 3.367062 3.723102 4.196658 2.187323 8 H 2.516609 2.499110 2.505385 3.593993 2.181990 9 C 3.581538 4.104314 3.450381 4.434623 2.568290 10 H 3.708229 4.436626 3.762496 4.300970 2.444830 11 C 4.986605 5.358039 4.872155 5.882786 3.903657 12 H 5.340412 5.654995 5.434123 6.183586 4.066826 13 H 5.720189 6.210787 5.486214 6.554272 4.664709 14 H 5.257792 5.448741 5.072538 6.253720 4.377539 15 C 2.516935 2.758310 3.462725 2.763517 1.521663 16 H 3.458720 3.776252 4.288826 3.729644 2.157046 17 H 2.815321 2.615588 3.796748 3.190621 2.155538 18 H 2.715882 3.033366 3.726109 2.512666 2.156124 19 O 2.316985 3.284043 2.571832 2.543437 1.434808 20 O 3.574723 4.421316 3.823354 3.875130 2.307206 21 H 4.604609 5.489028 4.052363 5.094732 4.055502 22 O 3.550414 4.183991 3.010013 4.362361 3.050840 23 O 4.765809 5.514565 4.175296 5.428287 4.193336 6 7 8 9 10 6 C 0.000000 7 H 1.088690 0.000000 8 H 1.092472 1.757524 0.000000 9 C 1.505632 2.108164 2.132664 0.000000 10 H 2.132625 2.591856 3.071720 1.325364 0.000000 11 C 2.588705 2.638740 3.060572 1.504091 2.306732 12 H 2.850400 2.500947 3.509140 2.136781 2.522887 13 H 3.504557 3.674426 3.972991 2.145237 2.657065 14 H 2.874472 2.869932 2.972165 2.142625 3.243366 15 C 2.538470 2.501492 3.226088 3.651902 3.293428 16 H 2.787519 2.491839 3.693479 3.599771 3.022647 17 H 2.761155 2.473800 3.190245 4.112110 4.041690 18 H 3.490792 3.580234 4.107096 4.521238 3.998660 19 O 2.448940 3.170714 3.189486 2.642002 1.960449 20 O 2.738940 3.158021 3.726053 2.434496 1.204801 21 H 3.822317 4.666885 4.230073 2.660630 2.532642 22 O 2.331331 3.242452 2.480544 1.385942 2.164363 23 O 3.597096 4.389392 3.877631 2.295951 2.611131 11 12 13 14 15 11 C 0.000000 12 H 1.088824 0.000000 13 H 1.086722 1.769876 0.000000 14 H 1.093688 1.771215 1.770203 0.000000 15 C 4.709552 4.523554 5.544381 5.216799 0.000000 16 H 4.421804 4.026940 5.198463 5.061293 1.088661 17 H 5.019129 4.786021 5.972553 5.330583 1.090609 18 H 5.678893 5.520941 6.442322 6.235654 1.089470 19 O 4.041247 4.285971 4.507544 4.757850 2.423558 20 O 3.481760 3.520202 3.803179 4.414355 2.866701 21 H 3.475554 4.257410 3.173544 4.141944 5.345635 22 O 2.452058 3.359819 2.688303 2.808522 4.444372 23 O 2.849878 3.773052 2.505071 3.366078 5.512826 16 17 18 19 20 16 H 0.000000 17 H 1.770787 0.000000 18 H 1.770592 1.770927 0.000000 19 O 2.681644 3.366611 2.687835 0.000000 20 O 2.560628 3.832391 3.296549 1.382891 0.000000 21 H 5.359578 6.110338 5.829619 3.165589 3.046266 22 O 4.619459 4.946068 5.148231 2.865178 3.055651 23 O 5.519583 6.147313 6.142999 3.597124 3.443957 21 22 23 21 H 0.000000 22 O 1.858823 0.000000 23 O 0.964777 1.418546 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.009196 -1.027600 -1.154494 2 1 0 -2.457361 -0.512001 -2.003459 3 1 0 -1.227337 -1.692132 -1.519660 4 1 0 -2.779900 -1.623410 -0.666887 5 6 0 -1.431536 -0.013342 -0.181359 6 6 0 -0.251571 0.789724 -0.822777 7 1 0 -0.436973 1.857890 -0.723318 8 1 0 -0.204969 0.564845 -1.890838 9 6 0 1.085151 0.498755 -0.193936 10 1 0 0.657271 0.312630 1.046575 11 6 0 2.133184 1.577604 -0.195414 12 1 0 1.756413 2.462460 0.315087 13 1 0 3.035294 1.238998 0.307086 14 1 0 2.389187 1.852324 -1.222617 15 6 0 -2.500477 0.932601 0.345911 16 1 0 -2.087922 1.575435 1.121634 17 1 0 -2.878792 1.559132 -0.462646 18 1 0 -3.331136 0.366080 0.765440 19 8 0 -0.927252 -0.830390 0.884851 20 8 0 -0.223662 -0.050155 1.784063 21 1 0 2.099217 -1.754044 0.793746 22 8 0 1.493311 -0.746241 -0.645849 23 8 0 2.571814 -1.217546 0.145969 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0275498 0.9194132 0.8834165 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 621.0925720420 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 621.0771816697 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.65D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "24-mhp-avtz-17ooh-15-ts56.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999797 -0.019956 -0.000877 0.002456 Ang= -2.31 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7579 S= 0.5039 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.146401665 A.U. after 15 cycles NFock= 15 Conv=0.80D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7578 S= 0.5039 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7578, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000092404 -0.000022863 -0.000115667 2 1 0.000027916 0.000007923 -0.000015920 3 1 0.000012924 -0.000005002 0.000023557 4 1 -0.000028599 0.000002946 0.000002441 5 6 -0.000186815 0.000004813 -0.000374919 6 6 -0.000175634 0.000148630 -0.000191686 7 1 -0.000042488 0.000000660 0.000058916 8 1 0.000022804 -0.000015605 -0.000003594 9 6 0.000226957 0.000315728 -0.000223242 10 1 0.000144738 -0.000121834 0.000251973 11 6 0.000090017 0.000063966 -0.000329109 12 1 -0.000007592 0.000005809 0.000017041 13 1 0.000005401 -0.000005934 0.000022888 14 1 0.000040867 0.000041895 -0.000025133 15 6 -0.000067120 0.000051614 0.000088730 16 1 0.000014564 0.000030624 -0.000016441 17 1 0.000006001 -0.000017702 -0.000007658 18 1 -0.000013016 -0.000006702 0.000013799 19 8 -0.000426683 -0.000864621 -0.000541395 20 8 0.000122574 0.000585451 0.001497176 21 1 -0.000087651 -0.000071194 0.000548661 22 8 -0.001139867 0.000747615 -0.001480968 23 8 0.001553106 -0.000876216 0.000800549 ------------------------------------------------------------------- Cartesian Forces: Max 0.001553106 RMS 0.000429822 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002177725 RMS 0.000493741 Search for a saddle point. Step number 2 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.18312 0.00024 0.00139 0.00259 0.00299 Eigenvalues --- 0.00341 0.01421 0.01935 0.03101 0.03598 Eigenvalues --- 0.03776 0.04305 0.04355 0.04435 0.04478 Eigenvalues --- 0.04567 0.04696 0.05613 0.05641 0.06907 Eigenvalues --- 0.07523 0.07848 0.10736 0.12007 0.12028 Eigenvalues --- 0.12237 0.12357 0.13107 0.13966 0.14021 Eigenvalues --- 0.14288 0.14805 0.15470 0.16441 0.17096 Eigenvalues --- 0.18106 0.18998 0.22024 0.22918 0.24641 Eigenvalues --- 0.25756 0.26295 0.27381 0.28137 0.28683 Eigenvalues --- 0.31098 0.31305 0.32046 0.32356 0.32839 Eigenvalues --- 0.33083 0.33157 0.33306 0.33348 0.33512 Eigenvalues --- 0.33752 0.33850 0.34181 0.41840 0.47775 Eigenvalues --- 0.61797 0.69569 1.23241 Eigenvectors required to have negative eigenvalues: R13 R20 A15 D29 R12 1 -0.93733 0.16453 0.09386 0.08374 -0.08269 A11 D28 A35 D30 D44 1 0.06908 0.06523 0.06248 0.06199 -0.05596 RFO step: Lambda0=7.003156784D-06 Lambda=-2.57994734D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06090902 RMS(Int)= 0.01129296 Iteration 2 RMS(Cart)= 0.01826970 RMS(Int)= 0.00105589 Iteration 3 RMS(Cart)= 0.00102098 RMS(Int)= 0.00000455 Iteration 4 RMS(Cart)= 0.00000206 RMS(Int)= 0.00000439 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000439 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05923 0.00000 0.00000 -0.00042 -0.00042 2.05880 R2 2.05820 0.00001 0.00000 -0.00019 -0.00019 2.05800 R3 2.05862 0.00002 0.00000 -0.00027 -0.00027 2.05834 R4 2.87176 0.00011 0.00000 -0.00059 -0.00059 2.87117 R5 2.95707 0.00089 0.00000 0.00305 0.00305 2.96012 R6 2.87553 0.00010 0.00000 0.00019 0.00019 2.87571 R7 2.71139 0.00108 0.00000 0.00303 0.00303 2.71443 R8 2.05733 0.00001 0.00000 -0.00021 -0.00021 2.05712 R9 2.06447 0.00001 0.00000 0.00004 0.00004 2.06451 R10 2.84523 0.00028 0.00000 -0.00086 -0.00086 2.84438 R11 2.84232 0.00017 0.00000 0.00006 0.00006 2.84239 R12 2.61905 0.00032 0.00000 0.00147 0.00147 2.62052 R13 2.27674 -0.00008 0.00000 0.00591 0.00591 2.28265 R14 2.05758 0.00001 0.00000 0.00002 0.00002 2.05760 R15 2.05361 0.00002 0.00000 0.00052 0.00052 2.05413 R16 2.06677 0.00004 0.00000 -0.00043 -0.00043 2.06634 R17 2.05727 0.00001 0.00000 -0.00039 -0.00039 2.05688 R18 2.06095 -0.00001 0.00000 -0.00041 -0.00041 2.06055 R19 2.05880 0.00002 0.00000 -0.00032 -0.00032 2.05848 R20 2.61329 0.00151 0.00000 0.00754 0.00754 2.62082 R21 1.82316 0.00046 0.00000 0.00507 0.00507 1.82823 R22 2.68066 0.00218 0.00000 0.01401 0.01401 2.69468 A1 1.89940 0.00001 0.00000 0.00006 0.00005 1.89945 A2 1.89287 0.00001 0.00000 0.00088 0.00088 1.89376 A3 1.91711 -0.00001 0.00000 -0.00136 -0.00137 1.91574 A4 1.90100 0.00001 0.00000 0.00095 0.00095 1.90195 A5 1.92734 -0.00003 0.00000 -0.00213 -0.00213 1.92521 A6 1.92552 0.00001 0.00000 0.00166 0.00166 1.92718 A7 1.94623 -0.00059 0.00000 -0.00106 -0.00106 1.94516 A8 1.94955 0.00037 0.00000 0.00064 0.00064 1.95019 A9 1.80225 -0.00021 0.00000 0.00074 0.00074 1.80299 A10 1.93127 -0.00009 0.00000 -0.00087 -0.00087 1.93040 A11 1.90902 0.00103 0.00000 0.00097 0.00097 1.90999 A12 1.92133 -0.00050 0.00000 -0.00028 -0.00028 1.92106 A13 1.91523 -0.00045 0.00000 0.00030 0.00030 1.91553 A14 1.90421 -0.00059 0.00000 -0.00090 -0.00091 1.90329 A15 1.98132 0.00186 0.00000 -0.00311 -0.00312 1.97820 A16 1.87396 0.00026 0.00000 0.00266 0.00266 1.87662 A17 1.87827 -0.00045 0.00000 0.00491 0.00491 1.88318 A18 1.90782 -0.00070 0.00000 -0.00349 -0.00350 1.90432 A19 2.07099 -0.00015 0.00000 0.00629 0.00630 2.07728 A20 1.87431 0.00010 0.00000 0.00259 0.00259 1.87690 A21 2.02507 -0.00003 0.00000 -0.00518 -0.00520 2.01987 A22 1.91913 -0.00002 0.00000 0.00581 0.00582 1.92495 A23 1.93314 -0.00002 0.00000 -0.00491 -0.00491 1.92823 A24 1.92218 0.00008 0.00000 -0.00260 -0.00261 1.91957 A25 1.90040 0.00000 0.00000 0.00093 0.00093 1.90133 A26 1.89359 -0.00002 0.00000 0.00018 0.00018 1.89377 A27 1.89468 -0.00001 0.00000 0.00065 0.00064 1.89532 A28 1.92598 0.00000 0.00000 0.00238 0.00238 1.92836 A29 1.92187 -0.00003 0.00000 -0.00236 -0.00236 1.91951 A30 1.92386 0.00001 0.00000 -0.00038 -0.00038 1.92348 A31 1.89706 0.00000 0.00000 -0.00051 -0.00051 1.89655 A32 1.89821 0.00001 0.00000 0.00045 0.00045 1.89866 A33 1.89625 0.00001 0.00000 0.00043 0.00043 1.89668 A34 1.91849 0.00210 0.00000 0.00188 0.00188 1.92037 A35 1.71517 0.00040 0.00000 0.00019 0.00019 1.71536 A36 1.91809 0.00035 0.00000 -0.00182 -0.00182 1.91627 A37 1.75902 0.00034 0.00000 0.00550 0.00550 1.76451 D1 -1.12604 0.00039 0.00000 0.03009 0.03009 -1.09595 D2 1.04505 0.00010 0.00000 0.02863 0.02863 1.07368 D3 3.10913 -0.00043 0.00000 0.02904 0.02904 3.13816 D4 0.96896 0.00038 0.00000 0.02795 0.02795 0.99690 D5 3.14005 0.00010 0.00000 0.02648 0.02649 -3.11665 D6 -1.07906 -0.00044 0.00000 0.02689 0.02689 -1.05217 D7 3.07137 0.00038 0.00000 0.02883 0.02882 3.10019 D8 -1.04072 0.00010 0.00000 0.02736 0.02736 -1.01336 D9 1.02335 -0.00044 0.00000 0.02777 0.02777 1.05112 D10 2.21340 -0.00014 0.00000 -0.02927 -0.02927 2.18413 D11 0.16472 0.00015 0.00000 -0.03213 -0.03213 0.13259 D12 -1.96752 0.00021 0.00000 -0.02486 -0.02486 -1.99238 D13 0.03207 -0.00012 0.00000 -0.02867 -0.02867 0.00339 D14 -2.01661 0.00017 0.00000 -0.03153 -0.03153 -2.04815 D15 2.13434 0.00023 0.00000 -0.02426 -0.02427 2.11007 D16 -2.08747 -0.00012 0.00000 -0.02840 -0.02840 -2.11588 D17 2.14703 0.00017 0.00000 -0.03126 -0.03126 2.11577 D18 0.01480 0.00022 0.00000 -0.02399 -0.02400 -0.00920 D19 3.03135 0.00009 0.00000 0.02495 0.02495 3.05630 D20 -1.15756 0.00008 0.00000 0.02432 0.02432 -1.13324 D21 0.93436 0.00008 0.00000 0.02311 0.02311 0.95747 D22 -1.07239 -0.00047 0.00000 0.02338 0.02338 -1.04901 D23 1.02188 -0.00048 0.00000 0.02275 0.02275 1.04464 D24 3.11381 -0.00049 0.00000 0.02155 0.02155 3.13535 D25 1.03986 0.00044 0.00000 0.02385 0.02385 1.06371 D26 3.13414 0.00043 0.00000 0.02321 0.02321 -3.12583 D27 -1.05712 0.00042 0.00000 0.02201 0.02201 -1.03511 D28 3.01868 0.00052 0.00000 0.02062 0.02062 3.03930 D29 0.94467 0.00084 0.00000 0.02101 0.02101 0.96569 D30 -1.18086 0.00059 0.00000 0.02164 0.02164 -1.15921 D31 -2.63245 -0.00023 0.00000 -0.01545 -0.01544 -2.64788 D32 1.31125 -0.00015 0.00000 -0.01654 -0.01654 1.29471 D33 -0.50941 0.00007 0.00000 -0.01360 -0.01359 -0.52300 D34 -2.84890 0.00015 0.00000 -0.01468 -0.01469 -2.86359 D35 1.52051 -0.00024 0.00000 -0.00960 -0.00960 1.51091 D36 -0.81898 -0.00016 0.00000 -0.01069 -0.01070 -0.82968 D37 1.01932 0.00003 0.00000 0.01644 0.01645 1.03577 D38 3.12057 0.00000 0.00000 0.01823 0.01823 3.13880 D39 -1.06653 0.00002 0.00000 0.01420 0.01421 -1.05231 D40 -2.99081 0.00000 0.00000 0.02163 0.02163 -2.96919 D41 -0.88956 -0.00004 0.00000 0.02342 0.02341 -0.86615 D42 1.20653 -0.00002 0.00000 0.01939 0.01939 1.22592 D43 -2.89700 0.00008 0.00000 0.11296 0.11295 -2.78405 D44 1.02272 0.00022 0.00000 0.10603 0.10604 1.12876 D45 -1.10438 -0.00056 0.00000 0.02022 0.02022 -1.08416 D46 1.64954 -0.00047 0.00000 -0.30617 -0.30617 1.34336 Item Value Threshold Converged? Maximum Force 0.002178 0.000450 NO RMS Force 0.000494 0.000300 NO Maximum Displacement 0.377812 0.001800 NO RMS Displacement 0.070794 0.001200 NO Predicted change in Energy=-1.438952D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.009294 -1.068613 -1.152911 2 1 0 -2.446195 -0.562008 -2.012805 3 1 0 -1.234765 -1.749787 -1.502386 4 1 0 -2.789993 -1.644311 -0.657430 5 6 0 -1.419199 -0.044370 -0.198365 6 6 0 -0.252145 0.757371 -0.868359 7 1 0 -0.453591 1.825071 -0.801712 8 1 0 -0.203428 0.497364 -1.928342 9 6 0 1.088935 0.499273 -0.235543 10 1 0 0.660985 0.342585 1.017632 11 6 0 2.137267 1.576872 -0.282154 12 1 0 1.773957 2.478594 0.208222 13 1 0 3.045183 1.245991 0.215610 14 1 0 2.377762 1.819574 -1.320862 15 6 0 -2.481634 0.904016 0.337874 16 1 0 -2.054440 1.572463 1.083138 17 1 0 -2.890298 1.504050 -0.475706 18 1 0 -3.292715 0.339800 0.796548 19 8 0 -0.894439 -0.850558 0.868391 20 8 0 -0.198915 -0.055301 1.766862 21 1 0 1.941283 -1.521076 1.017763 22 8 0 1.503905 -0.762029 -0.635430 23 8 0 2.491307 -1.254460 0.267851 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089472 0.000000 3 H 1.089049 1.771697 0.000000 4 H 1.089229 1.768225 1.773079 0.000000 5 C 1.519357 2.148224 2.154748 2.156300 0.000000 6 C 2.550051 2.804349 2.766474 3.500463 1.566428 7 H 3.304081 3.336968 3.725693 4.185236 2.188888 8 H 2.512912 2.481815 2.508941 3.590585 2.182749 9 C 3.591497 4.096598 3.473146 4.451856 2.566644 10 H 3.719291 4.433554 3.784492 4.320050 2.440398 11 C 4.995075 5.345847 4.891444 5.898707 3.909462 12 H 5.361749 5.655785 5.464229 6.211066 4.089854 13 H 5.725205 6.195960 5.499468 6.570032 4.665523 14 H 5.255101 5.424138 5.081696 6.256542 4.376207 15 C 2.517302 2.770591 3.461779 2.753123 1.521761 16 H 3.460814 3.780781 4.288840 3.730717 2.158687 17 H 2.802386 2.613139 3.792403 3.155196 2.153754 18 H 2.726020 3.069579 3.726477 2.510673 2.155806 19 O 2.318645 3.285194 2.558324 2.559551 1.436413 20 O 3.581808 4.426388 3.825213 3.887908 2.313294 21 H 4.530299 5.417945 4.060880 5.020601 3.866842 22 O 3.564316 4.188133 3.037695 4.383659 3.041479 23 O 4.723189 5.482682 4.154841 5.375896 4.119918 6 7 8 9 10 6 C 0.000000 7 H 1.088579 0.000000 8 H 1.092493 1.759170 0.000000 9 C 1.505179 2.111321 2.129736 0.000000 10 H 2.136074 2.598087 3.074074 1.333469 0.000000 11 C 2.593165 2.654070 3.058452 1.504125 2.322136 12 H 2.868227 2.531607 3.521397 2.141004 2.540942 13 H 3.505154 3.689403 3.963640 2.141969 2.672785 14 H 2.872184 2.878560 2.963075 2.140604 3.255361 15 C 2.539119 2.501990 3.239031 3.638899 3.263943 16 H 2.778666 2.485797 3.694739 3.573718 2.981681 17 H 2.769758 2.479289 3.216028 4.111149 4.023763 18 H 3.491611 3.580654 4.122322 4.504386 3.959877 19 O 2.452403 3.184742 3.180583 2.640925 1.966012 20 O 2.758199 3.193467 3.736308 2.444532 1.207927 21 H 3.682378 4.499179 4.165744 2.525685 2.261061 22 O 2.333783 3.248465 2.484487 1.386720 2.159468 23 O 3.586776 4.393165 3.892782 2.301224 2.542204 11 12 13 14 15 11 C 0.000000 12 H 1.088836 0.000000 13 H 1.086997 1.770700 0.000000 14 H 1.093460 1.771154 1.770648 0.000000 15 C 4.708653 4.539401 5.538736 5.215686 0.000000 16 H 4.408452 4.030282 5.183179 5.048236 1.088455 17 H 5.031816 4.813810 5.981174 5.344744 1.090395 18 H 5.672622 5.530979 6.428655 6.231168 1.089299 19 O 4.050606 4.317339 4.510239 4.757071 2.424699 20 O 3.510015 3.569623 3.824123 4.437168 2.858864 21 H 3.365335 4.084203 3.085240 4.101173 5.089746 22 O 2.448757 3.359511 2.670571 2.810358 4.428041 23 O 2.905906 3.801820 2.561593 3.462164 5.421629 16 17 18 19 20 16 H 0.000000 17 H 1.770123 0.000000 18 H 1.770569 1.770889 0.000000 19 O 2.694949 3.366635 2.678403 0.000000 20 O 2.561263 3.834610 3.266376 1.386880 0.000000 21 H 5.053718 5.892878 5.559364 2.917743 2.700018 22 O 4.589678 4.946680 5.125636 2.832202 3.028212 23 O 5.414795 6.092940 6.022964 3.462233 3.304892 21 22 23 21 H 0.000000 22 O 1.870963 0.000000 23 O 0.967460 1.425962 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.036424 -0.828317 -1.273026 2 1 0 -2.474271 -0.185714 -2.036113 3 1 0 -1.275649 -1.455350 -1.735711 4 1 0 -2.820641 -1.465189 -0.865818 5 6 0 -1.421656 0.023248 -0.175145 6 6 0 -0.249517 0.905949 -0.723438 7 1 0 -0.434360 1.952011 -0.485549 8 1 0 -0.215240 0.817210 -1.811781 9 6 0 1.093804 0.532913 -0.156078 10 1 0 0.676069 0.184550 1.061412 11 6 0 2.157559 1.590355 -0.043675 12 1 0 1.812627 2.407303 0.588134 13 1 0 3.065357 1.172634 0.384080 14 1 0 2.391286 1.991982 -1.033485 15 6 0 -2.464450 0.888145 0.517884 16 1 0 -2.019943 1.423895 1.354616 17 1 0 -2.872211 1.615243 -0.184981 18 1 0 -3.279239 0.268861 0.890951 19 8 0 -0.898368 -0.949151 0.743490 20 8 0 -0.182159 -0.316104 1.748345 21 1 0 1.928396 -1.672056 0.749822 22 8 0 1.485932 -0.654076 -0.756314 23 8 0 2.474835 -1.296813 0.045140 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0049902 0.9353000 0.8940677 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 622.1450425468 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 622.1295116025 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.61D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "24-mhp-avtz-17ooh-15-ts56.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997875 -0.064730 -0.003841 0.006432 Ang= -7.47 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7579 S= 0.5039 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.145980081 A.U. after 16 cycles NFock= 16 Conv=0.57D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7580 S= 0.5040 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7580, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000159903 -0.000124133 0.000205881 2 1 -0.000114670 0.000041683 -0.000049455 3 1 0.000036153 -0.000057949 -0.000070070 4 1 -0.000009193 -0.000091291 0.000021049 5 6 0.000186596 0.000378845 0.000314328 6 6 0.000121214 -0.000331289 0.000184109 7 1 0.000047659 0.000129727 -0.000135576 8 1 -0.000066427 0.000048585 -0.000076410 9 6 0.000348748 -0.000629771 -0.000258926 10 1 -0.000612201 0.000238397 -0.000404039 11 6 -0.000168968 -0.000047533 0.000724584 12 1 0.000006679 0.000081267 0.000030715 13 1 0.000150340 0.000051872 -0.000014149 14 1 0.000032778 -0.000014003 -0.000041674 15 6 0.000063805 -0.000009989 -0.000089645 16 1 -0.000023071 -0.000000996 0.000121009 17 1 -0.000053632 0.000086494 -0.000048684 18 1 -0.000067378 -0.000028413 0.000009757 19 8 0.000098645 0.000691275 0.000487434 20 8 0.000443403 -0.000226470 -0.001690973 21 1 -0.000113174 -0.001426895 -0.000785457 22 8 -0.000158429 -0.001245950 0.002577372 23 8 -0.000308779 0.002486535 -0.001011181 ------------------------------------------------------------------- Cartesian Forces: Max 0.002577372 RMS 0.000595169 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003794330 RMS 0.000730110 Search for a saddle point. Step number 3 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.18350 -0.00012 0.00244 0.00264 0.00341 Eigenvalues --- 0.01048 0.01425 0.01942 0.03103 0.03598 Eigenvalues --- 0.03778 0.04307 0.04355 0.04437 0.04478 Eigenvalues --- 0.04567 0.04699 0.05613 0.05641 0.06907 Eigenvalues --- 0.07523 0.07848 0.10735 0.12007 0.12028 Eigenvalues --- 0.12237 0.12358 0.13107 0.13966 0.14022 Eigenvalues --- 0.14289 0.14805 0.15471 0.16440 0.17084 Eigenvalues --- 0.18106 0.18996 0.22024 0.22918 0.24640 Eigenvalues --- 0.25746 0.26300 0.27380 0.28135 0.28669 Eigenvalues --- 0.31105 0.31297 0.32047 0.32357 0.32839 Eigenvalues --- 0.33083 0.33157 0.33307 0.33348 0.33513 Eigenvalues --- 0.33753 0.33850 0.34180 0.41830 0.47772 Eigenvalues --- 0.61798 0.69572 1.23688 Eigenvectors required to have negative eigenvalues: R13 R20 A15 D29 R12 1 0.93702 -0.16508 -0.09419 -0.08279 0.08254 A11 D28 A35 D30 D44 1 -0.06910 -0.06434 -0.06227 -0.06094 0.06069 RFO step: Lambda0=8.332357836D-06 Lambda=-9.38204618D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.13012550 RMS(Int)= 0.00758778 Iteration 2 RMS(Cart)= 0.01399055 RMS(Int)= 0.00029573 Iteration 3 RMS(Cart)= 0.00029082 RMS(Int)= 0.00001679 Iteration 4 RMS(Cart)= 0.00000017 RMS(Int)= 0.00001679 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05880 0.00010 0.00000 0.00044 0.00044 2.05924 R2 2.05800 0.00008 0.00000 -0.00051 -0.00051 2.05749 R3 2.05834 0.00006 0.00000 0.00050 0.00050 2.05884 R4 2.87117 0.00006 0.00000 0.00143 0.00143 2.87260 R5 2.96012 -0.00105 0.00000 -0.00944 -0.00944 2.95068 R6 2.87571 0.00008 0.00000 -0.00090 -0.00090 2.87481 R7 2.71443 -0.00161 0.00000 0.00401 0.00401 2.71844 R8 2.05712 0.00011 0.00000 0.00037 0.00037 2.05749 R9 2.06451 0.00006 0.00000 0.00073 0.00073 2.06524 R10 2.84438 0.00045 0.00000 0.00080 0.00080 2.84518 R11 2.84239 0.00004 0.00000 0.00043 0.00043 2.84282 R12 2.62052 -0.00023 0.00000 -0.00387 -0.00387 2.61665 R13 2.28265 -0.00011 0.00000 0.00692 0.00692 2.28957 R14 2.05760 0.00008 0.00000 -0.00018 -0.00018 2.05742 R15 2.05413 0.00010 0.00000 -0.00037 -0.00037 2.05376 R16 2.06634 0.00004 0.00000 0.00029 0.00029 2.06664 R17 2.05688 0.00007 0.00000 0.00119 0.00119 2.05807 R18 2.06055 0.00010 0.00000 0.00069 0.00069 2.06123 R19 2.05848 0.00007 0.00000 0.00031 0.00031 2.05879 R20 2.62082 -0.00143 0.00000 -0.00410 -0.00410 2.61672 R21 1.82823 -0.00015 0.00000 -0.00335 -0.00335 1.82489 R22 2.69468 -0.00180 0.00000 -0.00312 -0.00312 2.69156 A1 1.89945 -0.00001 0.00000 0.00193 0.00191 1.90137 A2 1.89376 -0.00003 0.00000 -0.00188 -0.00189 1.89187 A3 1.91574 0.00001 0.00000 0.00119 0.00118 1.91693 A4 1.90195 -0.00005 0.00000 -0.00068 -0.00067 1.90128 A5 1.92521 0.00006 0.00000 0.00374 0.00374 1.92895 A6 1.92718 0.00002 0.00000 -0.00431 -0.00431 1.92287 A7 1.94516 0.00087 0.00000 0.00609 0.00609 1.95125 A8 1.95019 -0.00055 0.00000 0.00160 0.00160 1.95179 A9 1.80299 0.00039 0.00000 -0.00229 -0.00229 1.80069 A10 1.93040 0.00020 0.00000 -0.00310 -0.00311 1.92729 A11 1.90999 -0.00158 0.00000 0.00136 0.00135 1.91134 A12 1.92106 0.00064 0.00000 -0.00365 -0.00365 1.91740 A13 1.91553 0.00030 0.00000 0.00122 0.00115 1.91669 A14 1.90329 0.00084 0.00000 0.00120 0.00114 1.90444 A15 1.97820 -0.00200 0.00000 -0.00137 -0.00143 1.97677 A16 1.87662 -0.00032 0.00000 -0.00244 -0.00238 1.87425 A17 1.88318 0.00059 0.00000 -0.01597 -0.01597 1.86721 A18 1.90432 0.00066 0.00000 0.01727 0.01727 1.92159 A19 2.07728 -0.00003 0.00000 -0.00949 -0.00949 2.06779 A20 1.87690 0.00009 0.00000 0.00388 0.00388 1.88078 A21 2.01987 -0.00008 0.00000 0.00395 0.00396 2.02383 A22 1.92495 0.00004 0.00000 -0.00401 -0.00401 1.92094 A23 1.92823 0.00016 0.00000 0.00336 0.00336 1.93159 A24 1.91957 -0.00005 0.00000 0.00188 0.00188 1.92145 A25 1.90133 -0.00006 0.00000 -0.00104 -0.00104 1.90029 A26 1.89377 -0.00001 0.00000 0.00055 0.00055 1.89433 A27 1.89532 -0.00008 0.00000 -0.00077 -0.00077 1.89454 A28 1.92836 0.00004 0.00000 -0.00803 -0.00802 1.92034 A29 1.91951 0.00006 0.00000 0.00446 0.00445 1.92396 A30 1.92348 -0.00002 0.00000 0.00276 0.00275 1.92624 A31 1.89655 -0.00002 0.00000 -0.00013 -0.00012 1.89643 A32 1.89866 -0.00004 0.00000 0.00167 0.00167 1.90033 A33 1.89668 -0.00003 0.00000 -0.00069 -0.00070 1.89598 A34 1.92037 -0.00379 0.00000 0.00072 0.00072 1.92109 A35 1.71536 -0.00096 0.00000 -0.00484 -0.00484 1.71052 A36 1.91627 0.00064 0.00000 0.00163 0.00163 1.91790 A37 1.76451 -0.00010 0.00000 -0.00623 -0.00623 1.75829 D1 -1.09595 -0.00063 0.00000 -0.08043 -0.08044 -1.17639 D2 1.07368 -0.00012 0.00000 -0.07873 -0.07872 0.99496 D3 3.13816 0.00060 0.00000 -0.08359 -0.08359 3.05457 D4 0.99690 -0.00060 0.00000 -0.07495 -0.07495 0.92195 D5 -3.11665 -0.00009 0.00000 -0.07324 -0.07323 3.09331 D6 -1.05217 0.00062 0.00000 -0.07811 -0.07810 -1.13027 D7 3.10019 -0.00061 0.00000 -0.07616 -0.07617 3.02402 D8 -1.01336 -0.00010 0.00000 -0.07445 -0.07445 -1.08781 D9 1.05112 0.00061 0.00000 -0.07932 -0.07932 0.97180 D10 2.18413 0.00023 0.00000 0.20436 0.20436 2.38848 D11 0.13259 -0.00005 0.00000 0.20590 0.20589 0.33848 D12 -1.99238 -0.00015 0.00000 0.18385 0.18384 -1.80854 D13 0.00339 0.00015 0.00000 0.20011 0.20012 0.20351 D14 -2.04815 -0.00012 0.00000 0.20166 0.20165 -1.84649 D15 2.11007 -0.00023 0.00000 0.17960 0.17960 2.28967 D16 -2.11588 0.00027 0.00000 0.20577 0.20578 -1.91010 D17 2.11577 -0.00001 0.00000 0.20731 0.20732 2.32309 D18 -0.00920 -0.00011 0.00000 0.18526 0.18526 0.17607 D19 3.05630 -0.00017 0.00000 -0.07413 -0.07412 2.98217 D20 -1.13324 -0.00013 0.00000 -0.07653 -0.07654 -1.20978 D21 0.95747 -0.00013 0.00000 -0.07282 -0.07282 0.88465 D22 -1.04901 0.00072 0.00000 -0.06733 -0.06733 -1.11634 D23 1.04464 0.00076 0.00000 -0.06973 -0.06974 0.97489 D24 3.13535 0.00075 0.00000 -0.06603 -0.06603 3.06933 D25 1.06371 -0.00071 0.00000 -0.07006 -0.07005 0.99366 D26 -3.12583 -0.00067 0.00000 -0.07246 -0.07246 3.08489 D27 -1.03511 -0.00068 0.00000 -0.06876 -0.06875 -1.10386 D28 3.03930 -0.00065 0.00000 -0.10094 -0.10095 2.93836 D29 0.96569 -0.00114 0.00000 -0.10740 -0.10740 0.85828 D30 -1.15921 -0.00077 0.00000 -0.10209 -0.10208 -1.26130 D31 -2.64788 0.00056 0.00000 -0.10053 -0.10054 -2.74842 D32 1.29471 0.00061 0.00000 -0.10138 -0.10138 1.19333 D33 -0.52300 0.00006 0.00000 -0.11117 -0.11112 -0.63412 D34 -2.86359 0.00011 0.00000 -0.11202 -0.11196 -2.97556 D35 1.51091 0.00035 0.00000 -0.11361 -0.11366 1.39725 D36 -0.82968 0.00040 0.00000 -0.11445 -0.11450 -0.94419 D37 1.03577 -0.00003 0.00000 -0.03117 -0.03117 1.00460 D38 3.13880 0.00003 0.00000 -0.03291 -0.03291 3.10589 D39 -1.05231 -0.00001 0.00000 -0.03052 -0.03052 -1.08283 D40 -2.96919 -0.00001 0.00000 -0.03101 -0.03101 -3.00020 D41 -0.86615 0.00004 0.00000 -0.03274 -0.03275 -0.89890 D42 1.22592 0.00001 0.00000 -0.03036 -0.03036 1.19556 D43 -2.78405 -0.00086 0.00000 -0.08879 -0.08878 -2.87284 D44 1.12876 -0.00083 0.00000 -0.08261 -0.08262 1.04615 D45 -1.08416 0.00144 0.00000 -0.04584 -0.04584 -1.13000 D46 1.34336 0.00292 0.00000 0.25164 0.25164 1.59500 Item Value Threshold Converged? Maximum Force 0.003794 0.000450 NO RMS Force 0.000730 0.000300 NO Maximum Displacement 0.402879 0.001800 NO RMS Displacement 0.134584 0.001200 NO Predicted change in Energy=-5.374451D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.905314 -1.098353 -1.102321 2 1 0 -2.387605 -0.655154 -1.973195 3 1 0 -1.063541 -1.703803 -1.434416 4 1 0 -2.626948 -1.741541 -0.599784 5 6 0 -1.434508 -0.002395 -0.160005 6 6 0 -0.276229 0.839552 -0.782571 7 1 0 -0.443909 1.897812 -0.589174 8 1 0 -0.276265 0.701687 -1.866721 9 6 0 1.077005 0.498277 -0.217659 10 1 0 0.671943 0.381734 1.059751 11 6 0 2.174282 1.522707 -0.315661 12 1 0 1.866421 2.447338 0.169761 13 1 0 3.081203 1.160309 0.161103 14 1 0 2.394907 1.737674 -1.365000 15 6 0 -2.578184 0.904083 0.269659 16 1 0 -2.246298 1.572970 1.062466 17 1 0 -2.920322 1.505293 -0.573692 18 1 0 -3.415069 0.310694 0.636331 19 8 0 -0.939515 -0.735663 0.974314 20 8 0 -0.234924 0.108968 1.815485 21 1 0 1.999581 -1.734271 0.843951 22 8 0 1.401353 -0.779611 -0.640876 23 8 0 2.481470 -1.287795 0.136141 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089703 0.000000 3 H 1.088778 1.772877 0.000000 4 H 1.089491 1.767422 1.772646 0.000000 5 C 1.520112 2.149918 2.157899 2.154054 0.000000 6 C 2.551790 2.847743 2.741061 3.495903 1.561433 7 H 3.372836 3.494438 3.751000 4.243897 2.185465 8 H 2.545241 2.511994 2.567698 3.619421 2.179481 9 C 3.496581 4.051646 3.303269 4.345351 2.561580 10 H 3.675251 4.431110 3.685409 4.259699 2.464243 11 C 4.912423 5.319898 4.705898 5.812732 3.920910 12 H 5.330676 5.684580 5.328230 6.191064 4.123841 13 H 5.618109 6.144835 5.284669 6.448463 4.674038 14 H 5.157902 5.382188 4.879492 6.157071 4.375417 15 C 2.518896 2.738236 3.463970 2.785254 1.521286 16 H 3.455219 3.768255 4.286091 3.727460 2.152955 17 H 2.844057 2.628673 3.806149 3.260166 2.156827 18 H 2.699571 2.966171 3.725033 2.522059 2.157498 19 O 2.318777 3.285005 2.598973 2.517341 1.438534 20 O 3.572312 4.424027 3.812426 3.870360 2.313863 21 H 4.409146 5.324303 3.817669 4.846565 3.974957 22 O 3.353889 4.018304 2.749461 4.141764 2.979498 23 O 4.562186 5.343915 3.899591 5.181062 4.132171 6 7 8 9 10 6 C 0.000000 7 H 1.088775 0.000000 8 H 1.092880 1.758108 0.000000 9 C 1.505602 2.099977 2.142924 0.000000 10 H 2.121975 2.502513 3.092848 1.345152 0.000000 11 C 2.586448 2.659030 3.014140 1.504354 2.334652 12 H 2.843037 2.493108 3.433025 2.138250 2.546680 13 H 3.502250 3.678755 3.949050 2.144425 2.686686 14 H 2.877640 2.947274 2.908634 2.142280 3.269035 15 C 2.531868 2.506037 3.147050 3.709793 3.385325 16 H 2.797006 2.466180 3.635974 3.719950 3.152013 17 H 2.734606 2.507375 3.051024 4.137567 4.103034 18 H 3.485010 3.584494 4.033638 4.576375 4.109501 19 O 2.451101 3.102468 3.252285 2.647595 1.962823 20 O 2.699140 3.004334 3.729835 2.450794 1.211587 21 H 3.801243 4.606138 4.296639 2.638641 2.507323 22 O 2.335818 3.252115 2.551733 1.384670 2.184695 23 O 3.602019 4.385432 3.946466 2.299511 2.629595 11 12 13 14 15 11 C 0.000000 12 H 1.088740 0.000000 13 H 1.086804 1.769806 0.000000 14 H 1.093616 1.771556 1.770125 0.000000 15 C 4.828171 4.705968 5.666225 5.300813 0.000000 16 H 4.630691 4.298360 5.418950 5.240277 1.089082 17 H 5.101164 4.934884 6.056174 5.378831 1.090758 18 H 5.797940 5.716386 6.568808 6.308519 1.089465 19 O 4.057094 4.318805 4.519093 4.765308 2.422920 20 O 3.513505 3.548525 3.852142 4.436685 2.917645 21 H 3.461665 4.237701 3.164614 4.134023 5.314758 22 O 2.450276 3.359556 2.688560 2.801469 4.415950 23 O 2.863113 3.785583 2.520619 3.378518 5.515638 16 17 18 19 20 16 H 0.000000 17 H 1.770848 0.000000 18 H 1.772275 1.770875 0.000000 19 O 2.654287 3.367759 2.708775 0.000000 20 O 2.599224 3.856067 3.397708 1.384708 0.000000 21 H 5.386379 6.058871 5.791668 3.106847 3.055228 22 O 4.662764 4.888984 5.100778 2.844369 3.082318 23 O 5.603021 6.122463 6.129806 3.565182 3.485676 21 22 23 21 H 0.000000 22 O 1.863857 0.000000 23 O 0.965688 1.424310 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.852020 -1.133657 -1.131548 2 1 0 -2.319370 -0.704746 -2.017591 3 1 0 -0.996822 -1.733583 -1.438407 4 1 0 -2.577953 -1.779169 -0.638267 5 6 0 -1.413715 -0.022954 -0.190819 6 6 0 -0.250659 0.824672 -0.796545 7 1 0 -0.433579 1.883060 -0.618253 8 1 0 -0.225120 0.675467 -1.878891 9 6 0 1.093127 0.503714 -0.198163 10 1 0 0.660949 0.396265 1.071132 11 6 0 2.181624 1.538650 -0.282790 12 1 0 1.853449 2.464995 0.185764 13 1 0 3.081414 1.190912 0.217807 14 1 0 2.423320 1.744945 -1.329223 15 6 0 -2.576023 0.875785 0.203667 16 1 0 -2.268835 1.556424 0.996426 17 1 0 -2.905515 1.464464 -0.653448 18 1 0 -3.414662 0.277420 0.558036 19 8 0 -0.936524 -0.739006 0.961976 20 8 0 -0.259644 0.121819 1.809462 21 1 0 2.014952 -1.707674 0.907472 22 8 0 1.440064 -0.775021 -0.600383 23 8 0 2.507825 -1.263548 0.205774 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0059996 0.9305643 0.8937972 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 621.7588733780 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 621.7433749946 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.59D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "24-mhp-avtz-17ooh-15-ts56.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995498 0.093582 0.012806 -0.007875 Ang= 10.88 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7582 S= 0.5041 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.146213008 A.U. after 16 cycles NFock= 16 Conv=0.80D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7582 S= 0.5041 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7582, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000030886 0.000150543 -0.000259554 2 1 0.000018193 0.000014498 -0.000090331 3 1 -0.000118573 -0.000061675 0.000081144 4 1 -0.000077255 0.000094273 0.000007015 5 6 0.000111600 0.000177753 0.000088772 6 6 -0.000172291 -0.000576543 0.000332059 7 1 -0.000142392 0.000109450 -0.000166635 8 1 -0.000128453 -0.000226628 0.000011219 9 6 -0.000854794 -0.000425830 0.001068730 10 1 -0.001280959 0.000060859 0.000030596 11 6 -0.000170602 -0.000262563 0.000840056 12 1 0.000022791 0.000021714 0.000018046 13 1 0.000083199 0.000043873 -0.000034838 14 1 -0.000121716 -0.000065027 -0.000036045 15 6 0.000088566 0.000061097 0.000070652 16 1 -0.000059986 0.000080300 -0.000030393 17 1 -0.000066433 -0.000022069 -0.000047040 18 1 0.000050474 0.000017724 0.000101402 19 8 -0.000005219 -0.000009039 -0.000293197 20 8 0.002566403 0.000472352 -0.002130901 21 1 0.000000370 -0.000046403 -0.000193744 22 8 0.000995860 -0.000036205 0.001142594 23 8 -0.000707897 0.000427545 -0.000509605 ------------------------------------------------------------------- Cartesian Forces: Max 0.002566403 RMS 0.000539625 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004515999 RMS 0.001010048 Search for a saddle point. Step number 4 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.18347 0.00113 0.00243 0.00264 0.00341 Eigenvalues --- 0.01039 0.01424 0.01942 0.03103 0.03598 Eigenvalues --- 0.03778 0.04308 0.04355 0.04437 0.04478 Eigenvalues --- 0.04567 0.04699 0.05613 0.05642 0.06907 Eigenvalues --- 0.07523 0.07849 0.10735 0.12007 0.12028 Eigenvalues --- 0.12237 0.12358 0.13108 0.13966 0.14022 Eigenvalues --- 0.14289 0.14805 0.15471 0.16440 0.17084 Eigenvalues --- 0.18106 0.18996 0.22024 0.22918 0.24640 Eigenvalues --- 0.25746 0.26300 0.27380 0.28136 0.28669 Eigenvalues --- 0.31106 0.31297 0.32047 0.32357 0.32839 Eigenvalues --- 0.33083 0.33157 0.33307 0.33348 0.33513 Eigenvalues --- 0.33753 0.33850 0.34180 0.41830 0.47772 Eigenvalues --- 0.61804 0.69574 1.23783 Eigenvectors required to have negative eigenvalues: R13 R20 A15 D29 R12 1 -0.93715 0.16510 0.09425 0.08384 -0.08251 A11 D28 A35 D30 D44 1 0.06907 0.06527 0.06232 0.06208 -0.06009 RFO step: Lambda0=8.161416987D-06 Lambda=-5.28677106D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08469972 RMS(Int)= 0.00191636 Iteration 2 RMS(Cart)= 0.00454959 RMS(Int)= 0.00000552 Iteration 3 RMS(Cart)= 0.00000758 RMS(Int)= 0.00000381 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000381 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05924 0.00007 0.00000 0.00008 0.00008 2.05932 R2 2.05749 -0.00008 0.00000 0.00040 0.00040 2.05789 R3 2.05884 0.00000 0.00000 -0.00012 -0.00012 2.05872 R4 2.87260 0.00008 0.00000 -0.00029 -0.00029 2.87231 R5 2.95068 -0.00243 0.00000 0.00388 0.00388 2.95456 R6 2.87481 0.00010 0.00000 0.00084 0.00084 2.87566 R7 2.71844 -0.00171 0.00000 -0.00415 -0.00415 2.71429 R8 2.05749 0.00010 0.00000 0.00021 0.00021 2.05770 R9 2.06524 0.00002 0.00000 -0.00067 -0.00067 2.06458 R10 2.84518 0.00026 0.00000 0.00084 0.00084 2.84602 R11 2.84282 -0.00037 0.00000 -0.00030 -0.00030 2.84252 R12 2.61665 -0.00039 0.00000 0.00192 0.00192 2.61857 R13 2.28957 -0.00096 0.00000 -0.00884 -0.00884 2.28072 R14 2.05742 0.00002 0.00000 0.00021 0.00021 2.05763 R15 2.05376 0.00004 0.00000 0.00001 0.00001 2.05377 R16 2.06664 0.00000 0.00000 0.00014 0.00014 2.06678 R17 2.05807 0.00001 0.00000 -0.00053 -0.00053 2.05754 R18 2.06123 0.00004 0.00000 -0.00018 -0.00018 2.06106 R19 2.05879 -0.00001 0.00000 0.00000 0.00000 2.05880 R20 2.61672 -0.00030 0.00000 0.00045 0.00045 2.61717 R21 1.82489 -0.00012 0.00000 -0.00039 -0.00039 1.82450 R22 2.69156 -0.00106 0.00000 -0.00393 -0.00393 2.68763 A1 1.90137 -0.00003 0.00000 -0.00123 -0.00123 1.90014 A2 1.89187 0.00001 0.00000 0.00069 0.00069 1.89256 A3 1.91693 0.00002 0.00000 -0.00010 -0.00010 1.91683 A4 1.90128 -0.00001 0.00000 -0.00011 -0.00011 1.90117 A5 1.92895 0.00011 0.00000 -0.00101 -0.00101 1.92794 A6 1.92287 -0.00011 0.00000 0.00175 0.00175 1.92462 A7 1.95125 0.00167 0.00000 -0.00346 -0.00346 1.94779 A8 1.95179 -0.00110 0.00000 -0.00197 -0.00197 1.94982 A9 1.80069 0.00059 0.00000 0.00129 0.00128 1.80197 A10 1.92729 0.00015 0.00000 0.00301 0.00301 1.93030 A11 1.91134 -0.00286 0.00000 -0.00249 -0.00250 1.90884 A12 1.91740 0.00152 0.00000 0.00355 0.00355 1.92096 A13 1.91669 0.00077 0.00000 -0.00319 -0.00321 1.91348 A14 1.90444 0.00119 0.00000 0.00072 0.00072 1.90516 A15 1.97677 -0.00398 0.00000 0.00412 0.00412 1.98088 A16 1.87425 -0.00048 0.00000 -0.00011 -0.00010 1.87415 A17 1.86721 0.00068 0.00000 0.00592 0.00592 1.87313 A18 1.92159 0.00196 0.00000 -0.00763 -0.00762 1.91397 A19 2.06779 0.00020 0.00000 0.00261 0.00261 2.07040 A20 1.88078 0.00032 0.00000 -0.00319 -0.00319 1.87759 A21 2.02383 -0.00028 0.00000 -0.00001 -0.00001 2.02382 A22 1.92094 0.00005 0.00000 -0.00062 -0.00062 1.92032 A23 1.93159 0.00017 0.00000 0.00092 0.00092 1.93252 A24 1.92145 -0.00025 0.00000 0.00007 0.00007 1.92152 A25 1.90029 -0.00004 0.00000 0.00004 0.00004 1.90033 A26 1.89433 0.00005 0.00000 -0.00057 -0.00057 1.89375 A27 1.89454 0.00003 0.00000 0.00014 0.00014 1.89468 A28 1.92034 0.00012 0.00000 0.00468 0.00468 1.92502 A29 1.92396 0.00000 0.00000 -0.00196 -0.00196 1.92200 A30 1.92624 -0.00002 0.00000 -0.00165 -0.00165 1.92458 A31 1.89643 -0.00005 0.00000 0.00030 0.00030 1.89672 A32 1.90033 -0.00006 0.00000 -0.00168 -0.00168 1.89865 A33 1.89598 0.00001 0.00000 0.00029 0.00029 1.89627 A34 1.92109 -0.00452 0.00000 -0.00145 -0.00145 1.91964 A35 1.71052 -0.00107 0.00000 0.00392 0.00392 1.71444 A36 1.91790 0.00021 0.00000 0.00035 0.00035 1.91825 A37 1.75829 -0.00012 0.00000 0.00077 0.00077 1.75906 D1 -1.17639 -0.00093 0.00000 0.03854 0.03854 -1.13785 D2 0.99496 -0.00030 0.00000 0.03839 0.03839 1.03335 D3 3.05457 0.00131 0.00000 0.04237 0.04237 3.09695 D4 0.92195 -0.00087 0.00000 0.03631 0.03631 0.95826 D5 3.09331 -0.00025 0.00000 0.03616 0.03616 3.12947 D6 -1.13027 0.00136 0.00000 0.04014 0.04015 -1.09012 D7 3.02402 -0.00088 0.00000 0.03667 0.03666 3.06069 D8 -1.08781 -0.00025 0.00000 0.03651 0.03651 -1.05130 D9 0.97180 0.00136 0.00000 0.04050 0.04050 1.01230 D10 2.38848 0.00001 0.00000 -0.13079 -0.13079 2.25769 D11 0.33848 -0.00054 0.00000 -0.12924 -0.12924 0.20924 D12 -1.80854 -0.00120 0.00000 -0.12278 -0.12278 -1.93132 D13 0.20351 0.00011 0.00000 -0.12793 -0.12793 0.07558 D14 -1.84649 -0.00045 0.00000 -0.12638 -0.12638 -1.97287 D15 2.28967 -0.00110 0.00000 -0.11991 -0.11992 2.16976 D16 -1.91010 -0.00002 0.00000 -0.13265 -0.13265 -2.04275 D17 2.32309 -0.00058 0.00000 -0.13110 -0.13110 2.19199 D18 0.17607 -0.00124 0.00000 -0.12464 -0.12464 0.05143 D19 2.98217 -0.00012 0.00000 0.03707 0.03707 3.01925 D20 -1.20978 -0.00010 0.00000 0.03917 0.03917 -1.17061 D21 0.88465 -0.00011 0.00000 0.03722 0.03722 0.92187 D22 -1.11634 0.00136 0.00000 0.03337 0.03336 -1.08298 D23 0.97489 0.00138 0.00000 0.03546 0.03545 1.01035 D24 3.06933 0.00137 0.00000 0.03351 0.03350 3.10283 D25 0.99366 -0.00112 0.00000 0.03451 0.03451 1.02817 D26 3.08489 -0.00110 0.00000 0.03660 0.03661 3.12150 D27 -1.10386 -0.00110 0.00000 0.03465 0.03466 -1.06921 D28 2.93836 -0.00136 0.00000 0.05950 0.05949 2.99785 D29 0.85828 -0.00228 0.00000 0.06398 0.06398 0.92226 D30 -1.26130 -0.00160 0.00000 0.05958 0.05959 -1.20171 D31 -2.74842 0.00071 0.00000 0.08775 0.08774 -2.66068 D32 1.19333 0.00059 0.00000 0.08863 0.08862 1.28195 D33 -0.63412 -0.00032 0.00000 0.09036 0.09038 -0.54374 D34 -2.97556 -0.00043 0.00000 0.09125 0.09126 -2.88429 D35 1.39725 0.00052 0.00000 0.08957 0.08956 1.48681 D36 -0.94419 0.00040 0.00000 0.09045 0.09045 -0.85374 D37 1.00460 -0.00023 0.00000 0.01198 0.01198 1.01658 D38 3.10589 -0.00014 0.00000 0.01222 0.01222 3.11811 D39 -1.08283 -0.00016 0.00000 0.01303 0.01303 -1.06980 D40 -3.00020 0.00018 0.00000 0.00978 0.00978 -2.99041 D41 -0.89890 0.00027 0.00000 0.01002 0.01002 -0.88888 D42 1.19556 0.00025 0.00000 0.01084 0.01084 1.20639 D43 -2.87284 0.00009 0.00000 -0.00791 -0.00791 -2.88074 D44 1.04615 -0.00026 0.00000 -0.00846 -0.00846 1.03768 D45 -1.13000 0.00160 0.00000 0.02533 0.02533 -1.10467 D46 1.59500 0.00026 0.00000 0.01651 0.01651 1.61151 Item Value Threshold Converged? Maximum Force 0.004516 0.000450 NO RMS Force 0.001010 0.000300 NO Maximum Displacement 0.295723 0.001800 NO RMS Displacement 0.085115 0.001200 NO Predicted change in Energy=-3.216761D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.984272 -1.084943 -1.119967 2 1 0 -2.442791 -0.609650 -1.986800 3 1 0 -1.186531 -1.743508 -1.460261 4 1 0 -2.742194 -1.680794 -0.612657 5 6 0 -1.433324 -0.023822 -0.181479 6 6 0 -0.261077 0.774240 -0.839826 7 1 0 -0.445792 1.842896 -0.742202 8 1 0 -0.226584 0.545197 -1.907517 9 6 0 1.081114 0.492464 -0.217484 10 1 0 0.660501 0.358894 1.029325 11 6 0 2.138816 1.560639 -0.271071 12 1 0 1.776809 2.468284 0.209272 13 1 0 3.043208 1.232060 0.234168 14 1 0 2.385840 1.793029 -1.310846 15 6 0 -2.522892 0.923824 0.298603 16 1 0 -2.130835 1.594631 1.061364 17 1 0 -2.894227 1.521551 -0.534692 18 1 0 -3.354216 0.360241 0.720759 19 8 0 -0.926549 -0.791309 0.921795 20 8 0 -0.220935 0.029984 1.785310 21 1 0 2.063317 -1.710323 0.871192 22 8 0 1.474682 -0.771798 -0.625986 23 8 0 2.547463 -1.231276 0.186886 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089744 0.000000 3 H 1.088989 1.772305 0.000000 4 H 1.089426 1.767841 1.772697 0.000000 5 C 1.519960 2.149744 2.157199 2.155136 0.000000 6 C 2.550380 2.826760 2.753263 3.497820 1.563486 7 H 3.328944 3.398825 3.731836 4.207926 2.185010 8 H 2.523303 2.500306 2.521846 3.599999 2.181562 9 C 3.563605 4.094269 3.418520 4.415530 2.567148 10 H 3.701208 4.434581 3.745619 4.293573 2.448801 11 C 4.971879 5.352102 4.836269 5.869228 3.908802 12 H 5.342099 5.665812 5.413679 6.189653 4.082675 13 H 5.698924 6.198449 5.442039 6.532435 4.667906 14 H 5.236128 5.435573 5.029042 6.233110 4.377492 15 C 2.517458 2.753366 3.463253 2.768126 1.521732 16 H 3.458295 3.774582 4.288761 3.728876 2.156519 17 H 2.822123 2.618096 3.799146 3.206900 2.155730 18 H 2.711748 3.016995 3.725783 2.513641 2.156702 19 O 2.318144 3.285105 2.578462 2.538167 1.436340 20 O 3.576738 4.424318 3.822484 3.877339 2.311070 21 H 4.553986 5.448358 3.999786 5.029474 4.022300 22 O 3.508053 4.150265 2.953353 4.313757 3.035384 23 O 4.718675 5.478500 4.113173 5.368595 4.176159 6 7 8 9 10 6 C 0.000000 7 H 1.088888 0.000000 8 H 1.092526 1.757849 0.000000 9 C 1.506049 2.104861 2.137538 0.000000 10 H 2.124981 2.562119 3.073543 1.322607 0.000000 11 C 2.588705 2.642316 3.050278 1.504195 2.306651 12 H 2.850153 2.497272 3.491796 2.137750 2.523521 13 H 3.504477 3.674172 3.968644 2.144948 2.659321 14 H 2.875059 2.888595 2.955988 2.142247 3.241904 15 C 2.536573 2.498462 3.206767 3.666234 3.314678 16 H 2.789904 2.480697 3.679910 3.628615 3.052807 17 H 2.754099 2.478136 3.155033 4.118613 4.053888 18 H 3.489173 3.577353 4.089514 4.535409 4.026558 19 O 2.448899 3.152626 3.206432 2.641352 1.962972 20 O 2.728895 3.118578 3.728599 2.433188 1.206907 21 H 3.808338 4.639400 4.248793 2.646168 2.504906 22 O 2.334270 3.246282 2.504217 1.385687 2.163657 23 O 3.600573 4.390138 3.903552 2.298907 2.607484 11 12 13 14 15 11 C 0.000000 12 H 1.088852 0.000000 13 H 1.086810 1.769925 0.000000 14 H 1.093690 1.771341 1.770279 0.000000 15 C 4.739365 4.569548 5.575000 5.238463 0.000000 16 H 4.472859 4.093778 5.252279 5.105595 1.088804 17 H 5.040094 4.823729 5.994004 5.343709 1.090664 18 H 5.709473 5.570716 6.474865 6.255282 1.089468 19 O 4.043644 4.294273 4.508417 4.757669 2.424533 20 O 3.484255 3.524228 3.808629 4.414725 2.882403 21 H 3.465495 4.240398 3.166008 4.139902 5.319764 22 O 2.450980 3.359623 2.686184 2.806703 4.439661 23 O 2.858585 3.779041 2.513170 3.378720 5.510484 16 17 18 19 20 16 H 0.000000 17 H 1.770734 0.000000 18 H 1.770986 1.770984 0.000000 19 O 2.676284 3.367853 2.694448 0.000000 20 O 2.572924 3.841050 3.325626 1.384945 0.000000 21 H 5.343201 6.082660 5.801683 3.128329 3.013650 22 O 4.631079 4.935093 5.139405 2.856907 3.054885 23 O 5.535065 6.140906 6.135777 3.578047 3.436534 21 22 23 21 H 0.000000 22 O 1.862488 0.000000 23 O 0.965483 1.422231 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.977464 -1.038265 -1.160296 2 1 0 -2.433652 -0.531097 -2.010129 3 1 0 -1.179294 -1.684387 -1.522715 4 1 0 -2.736930 -1.651881 -0.677039 5 6 0 -1.428143 -0.012757 -0.182105 6 6 0 -0.253880 0.808218 -0.807879 7 1 0 -0.438217 1.872680 -0.671434 8 1 0 -0.216982 0.618594 -1.883191 9 6 0 1.086668 0.502852 -0.193171 10 1 0 0.663018 0.323772 1.046886 11 6 0 2.145103 1.571580 -0.204928 12 1 0 1.782474 2.461174 0.307635 13 1 0 3.048105 1.224039 0.290005 14 1 0 2.394729 1.841909 -1.234864 15 6 0 -2.518307 0.917299 0.329958 16 1 0 -2.127681 1.559329 1.117806 17 1 0 -2.887321 1.545526 -0.481650 18 1 0 -3.350953 0.339111 0.729133 19 8 0 -0.924428 -0.820652 0.893371 20 8 0 -0.220399 -0.032152 1.788180 21 1 0 2.065025 -1.739146 0.816021 22 8 0 1.480484 -0.745781 -0.646990 23 8 0 2.551069 -1.235563 0.150946 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0215293 0.9229031 0.8863389 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 621.2600624322 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 621.2446293895 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.63D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "24-mhp-avtz-17ooh-15-ts56.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999582 -0.027799 -0.007682 0.001767 Ang= -3.31 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7581 S= 0.5040 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.146417642 A.U. after 15 cycles NFock= 15 Conv=0.97D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7579 S= 0.5039 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7579, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000074052 0.000058377 0.000041583 2 1 0.000052676 -0.000005806 -0.000002743 3 1 0.000056736 -0.000020185 0.000021547 4 1 -0.000022482 0.000002392 -0.000026534 5 6 0.000038019 -0.000172064 -0.000015431 6 6 -0.000013114 0.000546924 -0.000049458 7 1 0.000014201 -0.000017718 -0.000182797 8 1 0.000119820 -0.000124854 0.000040025 9 6 0.000286216 0.000126749 -0.000422003 10 1 0.000508248 -0.000082065 0.000114371 11 6 0.000041884 0.000124694 -0.000248456 12 1 0.000002529 -0.000007866 0.000011970 13 1 -0.000020936 -0.000029004 -0.000003461 14 1 0.000037822 0.000042305 0.000016008 15 6 0.000021382 -0.000047500 0.000129319 16 1 0.000029957 0.000009313 -0.000031995 17 1 -0.000017824 -0.000034543 -0.000000161 18 1 0.000002738 -0.000004744 0.000018456 19 8 0.000224993 0.000113363 0.000201247 20 8 -0.001205048 -0.000365265 0.000643859 21 1 -0.000004420 0.000058868 0.000027889 22 8 -0.000008372 -0.000156612 -0.000286241 23 8 -0.000070973 -0.000014760 0.000003008 ------------------------------------------------------------------- Cartesian Forces: Max 0.001205048 RMS 0.000218657 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002102412 RMS 0.000440307 Search for a saddle point. Step number 5 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.18252 0.00112 0.00238 0.00267 0.00341 Eigenvalues --- 0.01041 0.01426 0.01941 0.03114 0.03599 Eigenvalues --- 0.03778 0.04320 0.04356 0.04445 0.04479 Eigenvalues --- 0.04567 0.04708 0.05613 0.05641 0.06907 Eigenvalues --- 0.07524 0.07854 0.10737 0.12007 0.12028 Eigenvalues --- 0.12238 0.12357 0.13109 0.13967 0.14029 Eigenvalues --- 0.14290 0.14807 0.15470 0.16447 0.17120 Eigenvalues --- 0.18110 0.18999 0.22027 0.22921 0.24647 Eigenvalues --- 0.25777 0.26302 0.27381 0.28159 0.28685 Eigenvalues --- 0.31107 0.31300 0.32047 0.32357 0.32839 Eigenvalues --- 0.33083 0.33157 0.33306 0.33348 0.33513 Eigenvalues --- 0.33752 0.33849 0.34179 0.41830 0.47774 Eigenvalues --- 0.61815 0.69582 1.24323 Eigenvectors required to have negative eigenvalues: R13 R20 A15 D29 R12 1 -0.93754 0.16365 0.09399 0.08451 -0.08296 A11 D28 D30 A35 D44 1 0.06859 0.06600 0.06281 0.06260 -0.06044 RFO step: Lambda0=2.082099399D-06 Lambda=-4.62585659D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01702059 RMS(Int)= 0.00011769 Iteration 2 RMS(Cart)= 0.00016532 RMS(Int)= 0.00000380 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000380 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05932 -0.00002 0.00000 -0.00017 -0.00017 2.05915 R2 2.05789 0.00005 0.00000 0.00036 0.00036 2.05825 R3 2.05872 0.00000 0.00000 -0.00009 -0.00009 2.05863 R4 2.87231 -0.00005 0.00000 -0.00051 -0.00051 2.87180 R5 2.95456 0.00103 0.00000 0.00297 0.00297 2.95753 R6 2.87566 -0.00004 0.00000 0.00000 0.00000 2.87565 R7 2.71429 0.00075 0.00000 -0.00102 -0.00102 2.71327 R8 2.05770 -0.00004 0.00000 -0.00047 -0.00047 2.05723 R9 2.06458 -0.00001 0.00000 0.00001 0.00001 2.06459 R10 2.84602 -0.00017 0.00000 0.00017 0.00017 2.84619 R11 2.84252 0.00014 0.00000 0.00042 0.00042 2.84294 R12 2.61857 0.00016 0.00000 0.00111 0.00111 2.61968 R13 2.28072 0.00028 0.00000 0.00373 0.00373 2.28445 R14 2.05763 0.00000 0.00000 0.00000 0.00000 2.05763 R15 2.05377 -0.00001 0.00000 0.00001 0.00001 2.05379 R16 2.06678 0.00000 0.00000 -0.00007 -0.00007 2.06671 R17 2.05754 -0.00001 0.00000 -0.00027 -0.00027 2.05727 R18 2.06106 -0.00001 0.00000 -0.00009 -0.00009 2.06097 R19 2.05880 0.00001 0.00000 -0.00002 -0.00002 2.05878 R20 2.61717 -0.00015 0.00000 -0.00176 -0.00176 2.61541 R21 1.82450 -0.00001 0.00000 0.00007 0.00007 1.82457 R22 2.68763 -0.00005 0.00000 -0.00055 -0.00055 2.68708 A1 1.90014 0.00002 0.00000 -0.00063 -0.00063 1.89951 A2 1.89256 0.00000 0.00000 0.00055 0.00055 1.89311 A3 1.91683 -0.00001 0.00000 -0.00001 -0.00001 1.91682 A4 1.90117 0.00001 0.00000 0.00017 0.00017 1.90134 A5 1.92794 -0.00007 0.00000 -0.00163 -0.00163 1.92631 A6 1.92462 0.00005 0.00000 0.00156 0.00156 1.92618 A7 1.94779 -0.00074 0.00000 -0.00155 -0.00155 1.94624 A8 1.94982 0.00049 0.00000 0.00042 0.00042 1.95023 A9 1.80197 -0.00028 0.00000 0.00039 0.00039 1.80237 A10 1.93030 -0.00007 0.00000 0.00054 0.00054 1.93084 A11 1.90884 0.00128 0.00000 0.00101 0.00101 1.90985 A12 1.92096 -0.00067 0.00000 -0.00081 -0.00081 1.92014 A13 1.91348 -0.00030 0.00000 0.00293 0.00292 1.91639 A14 1.90516 -0.00052 0.00000 -0.00172 -0.00173 1.90342 A15 1.98088 0.00165 0.00000 -0.00021 -0.00022 1.98066 A16 1.87415 0.00019 0.00000 0.00045 0.00046 1.87461 A17 1.87313 -0.00028 0.00000 0.00592 0.00592 1.87905 A18 1.91397 -0.00080 0.00000 -0.00722 -0.00722 1.90674 A19 2.07040 -0.00005 0.00000 -0.00014 -0.00015 2.07025 A20 1.87759 -0.00015 0.00000 -0.00362 -0.00362 1.87397 A21 2.02382 0.00011 0.00000 -0.00037 -0.00037 2.02345 A22 1.92032 -0.00001 0.00000 -0.00009 -0.00009 1.92024 A23 1.93252 -0.00007 0.00000 -0.00050 -0.00050 1.93202 A24 1.92152 0.00010 0.00000 0.00043 0.00043 1.92195 A25 1.90033 0.00002 0.00000 0.00002 0.00002 1.90035 A26 1.89375 -0.00002 0.00000 0.00004 0.00004 1.89379 A27 1.89468 -0.00001 0.00000 0.00010 0.00010 1.89478 A28 1.92502 -0.00004 0.00000 0.00102 0.00102 1.92604 A29 1.92200 0.00000 0.00000 -0.00048 -0.00048 1.92151 A30 1.92458 0.00001 0.00000 -0.00075 -0.00075 1.92383 A31 1.89672 0.00002 0.00000 0.00020 0.00020 1.89692 A32 1.89865 0.00002 0.00000 -0.00004 -0.00004 1.89862 A33 1.89627 0.00000 0.00000 0.00006 0.00006 1.89633 A34 1.91964 0.00210 0.00000 -0.00070 -0.00070 1.91894 A35 1.71444 0.00056 0.00000 -0.00075 -0.00075 1.71369 A36 1.91825 -0.00017 0.00000 -0.00036 -0.00036 1.91789 A37 1.75906 -0.00001 0.00000 0.00061 0.00061 1.75966 D1 -1.13785 0.00046 0.00000 0.02032 0.02032 -1.11753 D2 1.03335 0.00018 0.00000 0.02017 0.02017 1.05352 D3 3.09695 -0.00053 0.00000 0.01964 0.01964 3.11659 D4 0.95826 0.00044 0.00000 0.01851 0.01851 0.97677 D5 3.12947 0.00015 0.00000 0.01836 0.01836 -3.13536 D6 -1.09012 -0.00056 0.00000 0.01783 0.01783 -1.07229 D7 3.06069 0.00044 0.00000 0.01868 0.01868 3.07936 D8 -1.05130 0.00016 0.00000 0.01853 0.01853 -1.03277 D9 1.01230 -0.00055 0.00000 0.01800 0.01800 1.03030 D10 2.25769 -0.00012 0.00000 -0.03198 -0.03199 2.22570 D11 0.20924 0.00012 0.00000 -0.03321 -0.03321 0.17603 D12 -1.93132 0.00041 0.00000 -0.02249 -0.02249 -1.95381 D13 0.07558 -0.00016 0.00000 -0.03179 -0.03179 0.04380 D14 -1.97287 0.00008 0.00000 -0.03302 -0.03302 -2.00588 D15 2.16976 0.00036 0.00000 -0.02229 -0.02229 2.14747 D16 -2.04275 -0.00012 0.00000 -0.03178 -0.03178 -2.07453 D17 2.19199 0.00012 0.00000 -0.03301 -0.03301 2.15898 D18 0.05143 0.00041 0.00000 -0.02228 -0.02228 0.02915 D19 3.01925 0.00009 0.00000 0.01791 0.01791 3.03716 D20 -1.17061 0.00009 0.00000 0.01849 0.01849 -1.15212 D21 0.92187 0.00009 0.00000 0.01778 0.01778 0.93965 D22 -1.08298 -0.00057 0.00000 0.01659 0.01659 -1.06639 D23 1.01035 -0.00057 0.00000 0.01717 0.01717 1.02752 D24 3.10283 -0.00057 0.00000 0.01646 0.01646 3.11929 D25 1.02817 0.00054 0.00000 0.01767 0.01767 1.04585 D26 3.12150 0.00054 0.00000 0.01825 0.01825 3.13975 D27 -1.06921 0.00054 0.00000 0.01754 0.01754 -1.05166 D28 2.99785 0.00060 0.00000 0.01727 0.01727 3.01512 D29 0.92226 0.00101 0.00000 0.01838 0.01838 0.94065 D30 -1.20171 0.00070 0.00000 0.01758 0.01758 -1.18412 D31 -2.66068 -0.00025 0.00000 0.00979 0.00980 -2.65088 D32 1.28195 -0.00020 0.00000 0.01434 0.01434 1.29630 D33 -0.54374 0.00023 0.00000 0.01749 0.01750 -0.52625 D34 -2.88429 0.00027 0.00000 0.02204 0.02204 -2.86225 D35 1.48681 -0.00012 0.00000 0.01751 0.01750 1.50431 D36 -0.85374 -0.00008 0.00000 0.02206 0.02205 -0.83169 D37 1.01658 0.00011 0.00000 0.00954 0.00954 1.02611 D38 3.11811 0.00008 0.00000 0.00919 0.00919 3.12730 D39 -1.06980 0.00008 0.00000 0.00927 0.00927 -1.06053 D40 -2.99041 -0.00006 0.00000 0.00322 0.00322 -2.98719 D41 -0.88888 -0.00009 0.00000 0.00287 0.00287 -0.88601 D42 1.20639 -0.00008 0.00000 0.00296 0.00296 1.20935 D43 -2.88074 -0.00001 0.00000 0.00097 0.00097 -2.87977 D44 1.03768 0.00011 0.00000 0.00521 0.00520 1.04289 D45 -1.10467 -0.00085 0.00000 -0.00385 -0.00385 -1.10853 D46 1.61151 -0.00012 0.00000 -0.00953 -0.00953 1.60199 Item Value Threshold Converged? Maximum Force 0.002102 0.000450 NO RMS Force 0.000440 0.000300 NO Maximum Displacement 0.062387 0.001800 NO RMS Displacement 0.017043 0.001200 NO Predicted change in Energy=-2.248650D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.995912 -1.080214 -1.125495 2 1 0 -2.437923 -0.598094 -1.997009 3 1 0 -1.206635 -1.752953 -1.458326 4 1 0 -2.768427 -1.662149 -0.624173 5 6 0 -1.432394 -0.028055 -0.184821 6 6 0 -0.257660 0.765015 -0.848486 7 1 0 -0.446997 1.834556 -0.775216 8 1 0 -0.212374 0.513111 -1.910616 9 6 0 1.082197 0.493778 -0.216298 10 1 0 0.656888 0.351281 1.035818 11 6 0 2.133737 1.568465 -0.267210 12 1 0 1.766473 2.472562 0.215822 13 1 0 3.039862 1.243447 0.237242 14 1 0 2.379547 1.805357 -1.306219 15 6 0 -2.512195 0.924825 0.306820 16 1 0 -2.107180 1.601063 1.057720 17 1 0 -2.896999 1.516239 -0.524805 18 1 0 -3.336614 0.364990 0.747091 19 8 0 -0.925303 -0.803999 0.911668 20 8 0 -0.228788 0.012462 1.785596 21 1 0 2.067460 -1.699172 0.879497 22 8 0 1.484786 -0.768225 -0.624991 23 8 0 2.553984 -1.223778 0.194277 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089656 0.000000 3 H 1.089180 1.771991 0.000000 4 H 1.089380 1.768084 1.772921 0.000000 5 C 1.519690 2.149433 2.155935 2.155986 0.000000 6 C 2.550123 2.816154 2.759098 3.499341 1.565059 7 H 3.319295 3.372589 3.730136 4.199856 2.188354 8 H 2.517163 2.489038 2.515585 3.594453 2.181668 9 C 3.574751 4.093210 3.439358 4.431894 2.568359 10 H 3.709151 4.435901 3.757828 4.306071 2.449276 11 C 4.980578 5.346612 4.858874 5.881793 3.908062 12 H 5.345736 5.657075 5.431125 6.194089 4.079994 13 H 5.710996 6.195909 5.466818 6.551392 4.668611 14 H 5.244408 5.427871 5.054246 6.244230 4.376051 15 C 2.517590 2.762686 3.462763 2.761311 1.521731 16 H 3.459488 3.778499 4.288461 3.730223 2.157145 17 H 2.813247 2.616972 3.796895 3.182539 2.155344 18 H 2.718947 3.043889 3.726440 2.512467 2.156154 19 O 2.317873 3.284939 2.568372 2.548006 1.435799 20 O 3.576468 4.422801 3.820459 3.880860 2.309297 21 H 4.573193 5.457576 4.023432 5.064405 4.021738 22 O 3.530312 4.159210 2.984608 4.346138 3.041634 23 O 4.739616 5.487473 4.141663 5.402785 4.179076 6 7 8 9 10 6 C 0.000000 7 H 1.088639 0.000000 8 H 1.092532 1.757953 0.000000 9 C 1.506136 2.109149 2.132370 0.000000 10 H 2.134988 2.588148 3.076244 1.330033 0.000000 11 C 2.588859 2.643684 3.052669 1.504420 2.315275 12 H 2.854046 2.507719 3.503858 2.137883 2.530495 13 H 3.504476 3.678677 3.965315 2.144797 2.666879 14 H 2.871705 2.876137 2.958589 2.142727 3.250696 15 C 2.538346 2.502689 3.221135 3.657746 3.302041 16 H 2.784479 2.484025 3.685776 3.608508 3.033563 17 H 2.763190 2.483252 3.183387 4.120025 4.052504 18 H 3.490822 3.581470 4.104414 4.524444 4.003949 19 O 2.450652 3.168016 3.195048 2.643216 1.963011 20 O 2.739627 3.150461 3.730000 2.440887 1.208879 21 H 3.803199 4.641961 4.228069 2.642071 2.493693 22 O 2.331715 3.244815 2.484956 1.386276 2.167255 23 O 3.598332 4.393087 3.885884 2.298854 2.605374 11 12 13 14 15 11 C 0.000000 12 H 1.088850 0.000000 13 H 1.086817 1.769944 0.000000 14 H 1.093654 1.771336 1.770319 0.000000 15 C 4.725300 4.550908 5.561627 5.225549 0.000000 16 H 4.443183 4.058755 5.224281 5.075496 1.088662 17 H 5.037598 4.817785 5.991782 5.341922 1.090617 18 H 5.692266 5.546674 6.456862 6.242213 1.089459 19 O 4.046735 4.297174 4.513249 4.759179 2.423407 20 O 3.495237 3.535159 3.820575 4.424613 2.869343 21 H 3.463636 4.234905 3.164974 4.142037 5.309101 22 O 2.451380 3.359913 2.684871 2.808556 4.439657 23 O 2.861153 3.779361 2.514980 3.384903 5.504119 16 17 18 19 20 16 H 0.000000 17 H 1.770705 0.000000 18 H 1.770840 1.770976 0.000000 19 O 2.683745 3.366682 2.684779 0.000000 20 O 2.565504 3.836490 3.295656 1.384013 0.000000 21 H 5.324559 6.079210 5.786390 3.123940 3.003908 22 O 4.620310 4.942556 5.139327 2.858519 3.058879 23 O 5.518307 6.143126 6.126086 3.577192 3.435754 21 22 23 21 H 0.000000 22 O 1.862701 0.000000 23 O 0.965521 1.421940 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.994717 -1.009922 -1.176120 2 1 0 -2.434386 -0.482677 -2.022320 3 1 0 -1.207464 -1.667610 -1.542168 4 1 0 -2.769608 -1.613891 -0.705466 5 6 0 -1.428381 -0.008802 -0.182902 6 6 0 -0.250425 0.812887 -0.804720 7 1 0 -0.436184 1.877976 -0.677380 8 1 0 -0.205142 0.615059 -1.878237 9 6 0 1.087993 0.505314 -0.186269 10 1 0 0.661197 0.300916 1.056733 11 6 0 2.143221 1.577579 -0.181908 12 1 0 1.778645 2.457254 0.346156 13 1 0 3.047830 1.224267 0.305969 14 1 0 2.390670 1.866051 -1.207399 15 6 0 -2.505331 0.921604 0.355788 16 1 0 -2.098624 1.557465 1.140297 17 1 0 -2.887455 1.555781 -0.444992 18 1 0 -3.332002 0.342981 0.766558 19 8 0 -0.924812 -0.841132 0.873111 20 8 0 -0.226228 -0.072474 1.787790 21 1 0 2.064915 -1.743796 0.797433 22 8 0 1.486619 -0.735697 -0.658233 23 8 0 2.553603 -1.235914 0.137532 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0197129 0.9217928 0.8855507 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 621.0574681331 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 621.0420466522 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.64D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "24-mhp-avtz-17ooh-15-ts56.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999966 -0.008189 -0.000348 0.000818 Ang= -0.94 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7579 S= 0.5040 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.146429677 A.U. after 13 cycles NFock= 13 Conv=0.68D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7579 S= 0.5040 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7579, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000025604 -0.000042072 -0.000017892 2 1 -0.000030817 0.000004362 0.000000955 3 1 -0.000028235 0.000011261 -0.000019477 4 1 0.000006919 -0.000008052 0.000014019 5 6 -0.000040710 0.000177943 -0.000010110 6 6 0.000036239 -0.000385740 0.000027563 7 1 -0.000008791 0.000013838 0.000098366 8 1 -0.000047541 0.000061705 -0.000030504 9 6 -0.000179384 0.000002308 0.000482897 10 1 -0.000108756 0.000094794 -0.000395832 11 6 -0.000039643 -0.000066678 0.000126910 12 1 -0.000004352 0.000009821 -0.000001275 13 1 0.000009963 0.000005925 0.000005742 14 1 -0.000014248 -0.000019197 -0.000015826 15 6 -0.000007140 0.000024821 -0.000055317 16 1 -0.000013052 -0.000001969 0.000024727 17 1 0.000004872 0.000020300 -0.000004724 18 1 -0.000010640 -0.000000755 -0.000009370 19 8 -0.000116687 -0.000167984 -0.000209758 20 8 0.000537118 0.000215763 -0.000083735 21 1 -0.000025320 0.000010174 0.000006392 22 8 -0.000047122 0.000070088 0.000037823 23 8 0.000101725 -0.000030657 0.000028428 ------------------------------------------------------------------- Cartesian Forces: Max 0.000537118 RMS 0.000127812 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001516727 RMS 0.000309362 Search for a saddle point. Step number 6 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.18372 0.00007 0.00199 0.00270 0.00341 Eigenvalues --- 0.01049 0.01429 0.01939 0.03129 0.03599 Eigenvalues --- 0.03778 0.04319 0.04356 0.04446 0.04478 Eigenvalues --- 0.04567 0.04712 0.05614 0.05641 0.06908 Eigenvalues --- 0.07524 0.07853 0.10737 0.12007 0.12028 Eigenvalues --- 0.12238 0.12357 0.13109 0.13966 0.14030 Eigenvalues --- 0.14290 0.14806 0.15470 0.16458 0.17156 Eigenvalues --- 0.18111 0.19004 0.22029 0.22929 0.24654 Eigenvalues --- 0.25814 0.26302 0.27383 0.28184 0.28719 Eigenvalues --- 0.31120 0.31314 0.32048 0.32359 0.32839 Eigenvalues --- 0.33083 0.33156 0.33305 0.33348 0.33514 Eigenvalues --- 0.33752 0.33849 0.34180 0.41845 0.47777 Eigenvalues --- 0.61841 0.69581 1.24624 Eigenvectors required to have negative eigenvalues: R13 R20 A15 R12 D29 1 -0.93664 0.16309 0.09452 -0.08320 0.08056 A11 D44 A35 D28 D30 1 0.06846 -0.06411 0.06368 0.06219 0.05898 RFO step: Lambda0=3.665176894D-06 Lambda=-1.86472849D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04686488 RMS(Int)= 0.00054476 Iteration 2 RMS(Cart)= 0.00129083 RMS(Int)= 0.00000113 Iteration 3 RMS(Cart)= 0.00000061 RMS(Int)= 0.00000108 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05915 0.00001 0.00000 0.00000 0.00000 2.05915 R2 2.05825 -0.00002 0.00000 0.00015 0.00015 2.05840 R3 2.05863 0.00001 0.00000 -0.00009 -0.00009 2.05854 R4 2.87180 0.00005 0.00000 -0.00005 -0.00005 2.87175 R5 2.95753 -0.00065 0.00000 0.00247 0.00247 2.96001 R6 2.87565 0.00003 0.00000 0.00050 0.00050 2.87615 R7 2.71327 -0.00049 0.00000 -0.00217 -0.00217 2.71110 R8 2.05723 0.00002 0.00000 0.00004 0.00004 2.05727 R9 2.06459 0.00001 0.00000 -0.00025 -0.00025 2.06434 R10 2.84619 0.00011 0.00000 0.00020 0.00020 2.84639 R11 2.84294 -0.00009 0.00000 -0.00049 -0.00049 2.84245 R12 2.61968 -0.00006 0.00000 0.00015 0.00015 2.61983 R13 2.28445 0.00019 0.00000 -0.00883 -0.00883 2.27562 R14 2.05763 0.00001 0.00000 0.00004 0.00004 2.05767 R15 2.05379 0.00001 0.00000 0.00003 0.00003 2.05382 R16 2.06671 0.00001 0.00000 0.00008 0.00008 2.06679 R17 2.05727 0.00001 0.00000 -0.00028 -0.00028 2.05699 R18 2.06097 0.00001 0.00000 -0.00016 -0.00016 2.06081 R19 2.05878 0.00000 0.00000 0.00002 0.00002 2.05880 R20 2.61541 0.00010 0.00000 0.00412 0.00412 2.61952 R21 1.82457 0.00001 0.00000 0.00040 0.00040 1.82497 R22 2.68708 0.00008 0.00000 0.00201 0.00201 2.68908 A1 1.89951 -0.00001 0.00000 -0.00061 -0.00061 1.89890 A2 1.89311 0.00000 0.00000 0.00045 0.00045 1.89355 A3 1.91682 0.00000 0.00000 -0.00025 -0.00025 1.91657 A4 1.90134 -0.00001 0.00000 -0.00014 -0.00014 1.90120 A5 1.92631 0.00004 0.00000 0.00008 0.00008 1.92639 A6 1.92618 -0.00002 0.00000 0.00046 0.00046 1.92664 A7 1.94624 0.00053 0.00000 -0.00151 -0.00151 1.94473 A8 1.95023 -0.00034 0.00000 -0.00112 -0.00112 1.94912 A9 1.80237 0.00017 0.00000 0.00027 0.00027 1.80264 A10 1.93084 0.00004 0.00000 0.00119 0.00119 1.93202 A11 1.90985 -0.00087 0.00000 -0.00093 -0.00093 1.90892 A12 1.92014 0.00047 0.00000 0.00207 0.00207 1.92221 A13 1.91639 0.00023 0.00000 -0.00216 -0.00217 1.91423 A14 1.90342 0.00035 0.00000 0.00090 0.00090 1.90432 A15 1.98066 -0.00113 0.00000 0.00238 0.00238 1.98304 A16 1.87461 -0.00013 0.00000 0.00032 0.00033 1.87494 A17 1.87905 0.00018 0.00000 0.00300 0.00301 1.88206 A18 1.90674 0.00055 0.00000 -0.00455 -0.00455 1.90219 A19 2.07025 0.00004 0.00000 0.00272 0.00272 2.07298 A20 1.87397 0.00005 0.00000 -0.00133 -0.00133 1.87263 A21 2.02345 -0.00004 0.00000 0.00050 0.00050 2.02395 A22 1.92024 0.00001 0.00000 -0.00009 -0.00009 1.92015 A23 1.93202 0.00002 0.00000 0.00021 0.00021 1.93224 A24 1.92195 -0.00005 0.00000 -0.00026 -0.00026 1.92169 A25 1.90035 0.00000 0.00000 0.00030 0.00030 1.90065 A26 1.89379 0.00001 0.00000 -0.00008 -0.00008 1.89371 A27 1.89478 0.00001 0.00000 -0.00008 -0.00008 1.89470 A28 1.92604 0.00002 0.00000 0.00197 0.00197 1.92801 A29 1.92151 0.00000 0.00000 -0.00098 -0.00098 1.92054 A30 1.92383 0.00000 0.00000 -0.00066 -0.00066 1.92318 A31 1.89692 -0.00001 0.00000 0.00029 0.00029 1.89721 A32 1.89862 -0.00001 0.00000 -0.00070 -0.00070 1.89792 A33 1.89633 0.00000 0.00000 0.00006 0.00006 1.89638 A34 1.91894 -0.00152 0.00000 -0.00088 -0.00088 1.91805 A35 1.71369 -0.00064 0.00000 0.00045 0.00045 1.71414 A36 1.91789 0.00000 0.00000 -0.00017 -0.00017 1.91772 A37 1.75966 -0.00004 0.00000 0.00008 0.00008 1.75974 D1 -1.11753 -0.00031 0.00000 0.01032 0.01032 -1.10722 D2 1.05352 -0.00012 0.00000 0.00991 0.00991 1.06343 D3 3.11659 0.00037 0.00000 0.01196 0.01196 3.12855 D4 0.97677 -0.00030 0.00000 0.00945 0.00945 0.98622 D5 -3.13536 -0.00010 0.00000 0.00904 0.00904 -3.12632 D6 -1.07229 0.00038 0.00000 0.01110 0.01110 -1.06119 D7 3.07936 -0.00030 0.00000 0.00963 0.00963 3.08899 D8 -1.03277 -0.00010 0.00000 0.00922 0.00922 -1.02355 D9 1.03030 0.00038 0.00000 0.01128 0.01128 1.04158 D10 2.22570 0.00007 0.00000 -0.07161 -0.07161 2.15409 D11 0.17603 -0.00011 0.00000 -0.07128 -0.07128 0.10474 D12 -1.95381 -0.00030 0.00000 -0.06771 -0.06771 -2.02152 D13 0.04380 0.00009 0.00000 -0.06993 -0.06993 -0.02614 D14 -2.00588 -0.00009 0.00000 -0.06960 -0.06960 -2.07549 D15 2.14747 -0.00028 0.00000 -0.06603 -0.06603 2.08144 D16 -2.07453 0.00006 0.00000 -0.07267 -0.07266 -2.14719 D17 2.15898 -0.00012 0.00000 -0.07234 -0.07234 2.08664 D18 0.02915 -0.00031 0.00000 -0.06876 -0.06876 -0.03962 D19 3.03716 -0.00007 0.00000 0.01222 0.01222 3.04938 D20 -1.15212 -0.00007 0.00000 0.01321 0.01321 -1.13891 D21 0.93965 -0.00007 0.00000 0.01225 0.01225 0.95190 D22 -1.06639 0.00040 0.00000 0.01032 0.01032 -1.05606 D23 1.02752 0.00040 0.00000 0.01132 0.01132 1.03884 D24 3.11929 0.00040 0.00000 0.01035 0.01035 3.12964 D25 1.04585 -0.00036 0.00000 0.01130 0.01130 1.05714 D26 3.13975 -0.00036 0.00000 0.01229 0.01229 -3.13114 D27 -1.05166 -0.00036 0.00000 0.01132 0.01132 -1.04034 D28 3.01512 -0.00043 0.00000 0.03465 0.03465 3.04976 D29 0.94065 -0.00073 0.00000 0.03668 0.03668 0.97732 D30 -1.18412 -0.00051 0.00000 0.03448 0.03448 -1.14965 D31 -2.65088 0.00016 0.00000 0.04659 0.04659 -2.60430 D32 1.29630 0.00013 0.00000 0.04464 0.04463 1.34093 D33 -0.52625 -0.00016 0.00000 0.04751 0.04751 -0.47873 D34 -2.86225 -0.00018 0.00000 0.04555 0.04556 -2.81669 D35 1.50431 0.00007 0.00000 0.04713 0.04713 1.55144 D36 -0.83169 0.00004 0.00000 0.04518 0.04518 -0.78651 D37 1.02611 -0.00005 0.00000 -0.00269 -0.00269 1.02342 D38 3.12730 -0.00003 0.00000 -0.00224 -0.00224 3.12506 D39 -1.06053 -0.00004 0.00000 -0.00237 -0.00237 -1.06290 D40 -2.98719 0.00002 0.00000 -0.00125 -0.00125 -2.98844 D41 -0.88601 0.00004 0.00000 -0.00079 -0.00079 -0.88680 D42 1.20935 0.00003 0.00000 -0.00093 -0.00093 1.20842 D43 -2.87977 0.00003 0.00000 0.00472 0.00472 -2.87505 D44 1.04289 -0.00005 0.00000 0.00163 0.00163 1.04452 D45 -1.10853 0.00057 0.00000 0.01720 0.01720 -1.09133 D46 1.60199 -0.00003 0.00000 -0.01972 -0.01972 1.58227 Item Value Threshold Converged? Maximum Force 0.001517 0.000450 NO RMS Force 0.000309 0.000300 NO Maximum Displacement 0.157176 0.001800 NO RMS Displacement 0.046969 0.001200 NO Predicted change in Energy=-8.081602D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.038168 -1.069312 -1.136710 2 1 0 -2.475241 -0.567981 -1.999835 3 1 0 -1.274496 -1.764132 -1.483856 4 1 0 -2.822091 -1.630346 -0.629410 5 6 0 -1.430268 -0.041185 -0.197138 6 6 0 -0.248162 0.728209 -0.878436 7 1 0 -0.445689 1.798546 -0.855206 8 1 0 -0.184717 0.429938 -1.927410 9 6 0 1.085544 0.490848 -0.219908 10 1 0 0.645599 0.332929 1.025872 11 6 0 2.113322 1.588700 -0.249717 12 1 0 1.714972 2.485107 0.222953 13 1 0 3.015283 1.285126 0.275181 14 1 0 2.376550 1.829277 -1.283646 15 6 0 -2.477266 0.933188 0.323303 16 1 0 -2.040943 1.600952 1.063963 17 1 0 -2.871502 1.532126 -0.498350 18 1 0 -3.300884 0.389198 0.784467 19 8 0 -0.920238 -0.839862 0.879990 20 8 0 -0.223327 -0.039512 1.771776 21 1 0 2.091743 -1.664286 0.911297 22 8 0 1.524495 -0.762474 -0.618005 23 8 0 2.585017 -1.194542 0.226711 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089655 0.000000 3 H 1.089257 1.771665 0.000000 4 H 1.089333 1.768329 1.772858 0.000000 5 C 1.519666 2.149233 2.156028 2.156261 0.000000 6 C 2.549884 2.810254 2.762546 3.499986 1.566369 7 H 3.292392 3.321101 3.711441 4.177986 2.187935 8 H 2.511620 2.499518 2.489638 3.589612 2.183391 9 C 3.610014 4.119278 3.500327 4.465060 2.571554 10 H 3.720974 4.439165 3.792514 4.315006 2.438224 11 C 5.008658 5.363683 4.923605 5.904635 3.900810 12 H 5.344963 5.640923 5.468651 6.184530 4.056003 13 H 5.751016 6.225396 5.549269 6.587351 4.663165 14 H 5.283290 5.458906 5.126676 6.278764 4.378470 15 C 2.516834 2.765952 3.462371 2.756497 1.521994 16 H 3.460243 3.778855 4.289826 3.730816 2.158682 17 H 2.805250 2.611883 3.793015 3.165572 2.154806 18 H 2.722614 3.057813 3.726710 2.511344 2.155918 19 O 2.317217 3.284105 2.562721 2.553468 1.434650 20 O 3.579585 4.424415 3.831241 3.879435 2.309401 21 H 4.648064 5.525750 4.132590 5.149825 4.033318 22 O 3.613277 4.236174 3.096347 4.432396 3.070507 23 O 4.821664 5.563838 4.259849 5.491783 4.199095 6 7 8 9 10 6 C 0.000000 7 H 1.088658 0.000000 8 H 1.092399 1.758072 0.000000 9 C 1.506245 2.111481 2.129046 0.000000 10 H 2.140431 2.622479 3.069317 1.330585 0.000000 11 C 2.590818 2.638027 3.072192 1.504159 2.314800 12 H 2.855458 2.510427 3.529390 2.137609 2.533793 13 H 3.505861 3.676914 3.977782 2.144734 2.661883 14 H 2.875006 2.854740 2.988757 2.142342 3.251019 15 C 2.540689 2.503005 3.251885 3.631027 3.256716 16 H 2.783641 2.503415 3.710143 3.557467 2.971000 17 H 2.769957 2.466353 3.236642 4.101220 4.016382 18 H 3.492748 3.581470 4.131154 4.501095 3.954260 19 O 2.450019 3.193320 3.167787 2.646454 1.961775 20 O 2.759283 3.213866 3.729055 2.441563 1.204208 21 H 3.795041 4.642230 4.198368 2.633754 2.468467 22 O 2.330724 3.239863 2.461258 1.386353 2.162105 23 O 3.597947 4.394803 3.866600 2.299657 2.594835 11 12 13 14 15 11 C 0.000000 12 H 1.088874 0.000000 13 H 1.086834 1.770167 0.000000 14 H 1.093698 1.771339 1.770316 0.000000 15 C 4.672424 4.471395 5.504023 5.190838 0.000000 16 H 4.357043 3.949167 5.127118 5.007758 1.088514 17 H 4.991342 4.739641 5.942525 5.314795 1.090533 18 H 5.641097 5.465065 6.399690 6.211617 1.089470 19 O 4.046805 4.293185 4.513279 4.761768 2.424447 20 O 3.492483 3.539711 3.805662 4.425759 2.850344 21 H 3.454032 4.222941 3.155408 4.135683 5.288521 22 O 2.451606 3.360100 2.685683 2.808247 4.446957 23 O 2.862850 3.781111 2.517187 3.386461 5.492110 16 17 18 19 20 16 H 0.000000 17 H 1.770702 0.000000 18 H 1.770288 1.770952 0.000000 19 O 2.692099 3.366538 2.680894 0.000000 20 O 2.548696 3.825748 3.260357 1.386191 0.000000 21 H 5.269173 6.069428 5.771769 3.122929 2.956326 22 O 4.596428 4.960272 5.155343 2.868221 3.047722 23 O 5.469486 6.142803 6.120715 3.583208 3.407068 21 22 23 21 H 0.000000 22 O 1.863814 0.000000 23 O 0.965731 1.423002 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.061744 -0.931688 -1.202038 2 1 0 -2.501870 -0.349284 -2.011015 3 1 0 -1.308492 -1.598763 -1.619293 4 1 0 -2.846476 -1.529623 -0.740174 5 6 0 -1.434555 0.000260 -0.178568 6 6 0 -0.251213 0.817948 -0.798729 7 1 0 -0.437634 1.883421 -0.675473 8 1 0 -0.200750 0.616578 -1.871221 9 6 0 1.086200 0.508870 -0.178591 10 1 0 0.656508 0.241419 1.051975 11 6 0 2.124741 1.595285 -0.118341 12 1 0 1.740012 2.448199 0.438586 13 1 0 3.028511 1.236523 0.367147 14 1 0 2.380581 1.927243 -1.128551 15 6 0 -2.466625 0.932420 0.439798 16 1 0 -2.016540 1.525371 1.233962 17 1 0 -2.862534 1.607816 -0.319384 18 1 0 -3.291312 0.356056 0.857696 19 8 0 -0.922467 -0.898529 0.815496 20 8 0 -0.209042 -0.189827 1.769588 21 1 0 2.081151 -1.750143 0.739882 22 8 0 1.508609 -0.706654 -0.694388 23 8 0 2.572653 -1.224163 0.096138 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0245379 0.9183393 0.8815952 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 620.6545009021 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 620.6391011634 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.67D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "24-mhp-avtz-17ooh-15-ts56.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999723 -0.023178 -0.003895 0.001205 Ang= -2.70 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7579 S= 0.5040 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.146433933 A.U. after 14 cycles NFock= 14 Conv=0.93D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7579 S= 0.5039 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7579, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000040496 0.000022296 -0.000032814 2 1 -0.000000727 0.000001823 -0.000023676 3 1 -0.000013419 -0.000010977 0.000010254 4 1 -0.000003657 0.000009490 0.000003243 5 6 0.000010074 -0.000086797 0.000003136 6 6 -0.000039580 0.000035651 0.000058999 7 1 -0.000023220 0.000007662 0.000009307 8 1 -0.000050117 0.000003404 -0.000021883 9 6 -0.000025212 -0.000122055 -0.000289344 10 1 -0.000494294 -0.000142533 0.000747492 11 6 -0.000012929 -0.000034252 0.000157836 12 1 0.000006206 0.000007782 0.000003967 13 1 0.000016296 0.000004431 -0.000008622 14 1 -0.000022474 -0.000011978 -0.000010954 15 6 0.000014528 0.000040340 -0.000040269 16 1 -0.000016694 0.000003492 -0.000002326 17 1 -0.000005065 0.000006044 -0.000004918 18 1 0.000010630 -0.000003027 0.000008659 19 8 0.000088969 0.000132276 0.000187703 20 8 0.000562376 0.000109981 -0.000833544 21 1 -0.000021912 -0.000020868 -0.000069103 22 8 0.000313196 -0.000206953 0.000421874 23 8 -0.000333471 0.000254764 -0.000275015 ------------------------------------------------------------------- Cartesian Forces: Max 0.000833544 RMS 0.000195465 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000863903 RMS 0.000128413 Search for a saddle point. Step number 7 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.18259 0.00022 0.00209 0.00273 0.00341 Eigenvalues --- 0.01098 0.01428 0.01937 0.03128 0.03598 Eigenvalues --- 0.03776 0.04317 0.04356 0.04445 0.04478 Eigenvalues --- 0.04567 0.04709 0.05614 0.05641 0.06908 Eigenvalues --- 0.07524 0.07853 0.10737 0.12007 0.12027 Eigenvalues --- 0.12238 0.12357 0.13109 0.13967 0.14030 Eigenvalues --- 0.14290 0.14806 0.15470 0.16458 0.17152 Eigenvalues --- 0.18112 0.19002 0.22030 0.22927 0.24653 Eigenvalues --- 0.25809 0.26303 0.27383 0.28187 0.28699 Eigenvalues --- 0.31128 0.31301 0.32050 0.32359 0.32839 Eigenvalues --- 0.33083 0.33156 0.33304 0.33348 0.33514 Eigenvalues --- 0.33751 0.33845 0.34175 0.41827 0.47775 Eigenvalues --- 0.61854 0.69595 1.24684 Eigenvectors required to have negative eigenvalues: R13 R20 A15 R12 D29 1 -0.93740 0.16201 0.09418 -0.08356 0.08346 A11 D28 A35 D30 D44 1 0.06822 0.06499 0.06371 0.06187 -0.06075 RFO step: Lambda0=4.193734732D-06 Lambda=-8.31601147D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02169447 RMS(Int)= 0.00011872 Iteration 2 RMS(Cart)= 0.00026992 RMS(Int)= 0.00000043 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05915 0.00002 0.00000 0.00006 0.00006 2.05921 R2 2.05840 -0.00001 0.00000 -0.00011 -0.00011 2.05829 R3 2.05854 0.00000 0.00000 0.00007 0.00007 2.05862 R4 2.87175 0.00000 0.00000 0.00008 0.00008 2.87183 R5 2.96001 -0.00018 0.00000 -0.00168 -0.00168 2.95833 R6 2.87615 0.00001 0.00000 -0.00017 -0.00017 2.87598 R7 2.71110 0.00008 0.00000 0.00128 0.00128 2.71238 R8 2.05727 0.00001 0.00000 0.00009 0.00009 2.05735 R9 2.06434 0.00002 0.00000 0.00012 0.00012 2.06446 R10 2.84639 -0.00008 0.00000 -0.00009 -0.00009 2.84630 R11 2.84245 -0.00004 0.00000 0.00022 0.00022 2.84267 R12 2.61983 -0.00006 0.00000 0.00011 0.00011 2.61993 R13 2.27562 -0.00086 0.00000 0.00429 0.00429 2.27992 R14 2.05767 0.00001 0.00000 0.00002 0.00002 2.05769 R15 2.05382 0.00001 0.00000 -0.00001 -0.00001 2.05381 R16 2.06679 0.00000 0.00000 0.00000 0.00000 2.06679 R17 2.05699 -0.00001 0.00000 0.00016 0.00016 2.05716 R18 2.06081 0.00001 0.00000 0.00011 0.00011 2.06092 R19 2.05880 0.00000 0.00000 0.00001 0.00001 2.05881 R20 2.61952 -0.00004 0.00000 -0.00223 -0.00223 2.61729 R21 1.82497 -0.00003 0.00000 -0.00022 -0.00022 1.82474 R22 2.68908 -0.00054 0.00000 -0.00179 -0.00179 2.68730 A1 1.89890 -0.00001 0.00000 0.00031 0.00031 1.89921 A2 1.89355 0.00000 0.00000 -0.00029 -0.00029 1.89326 A3 1.91657 0.00001 0.00000 0.00014 0.00014 1.91671 A4 1.90120 0.00000 0.00000 0.00002 0.00002 1.90122 A5 1.92639 0.00001 0.00000 0.00016 0.00016 1.92656 A6 1.92664 -0.00002 0.00000 -0.00034 -0.00034 1.92630 A7 1.94473 -0.00004 0.00000 0.00095 0.00095 1.94569 A8 1.94912 0.00000 0.00000 0.00043 0.00043 1.94955 A9 1.80264 0.00004 0.00000 -0.00002 -0.00002 1.80262 A10 1.93202 0.00001 0.00000 -0.00060 -0.00060 1.93142 A11 1.90892 -0.00001 0.00000 -0.00009 -0.00009 1.90883 A12 1.92221 0.00000 0.00000 -0.00066 -0.00066 1.92156 A13 1.91423 0.00002 0.00000 0.00041 0.00041 1.91463 A14 1.90432 0.00005 0.00000 -0.00009 -0.00009 1.90423 A15 1.98304 -0.00020 0.00000 -0.00124 -0.00124 1.98180 A16 1.87494 -0.00003 0.00000 -0.00022 -0.00022 1.87472 A17 1.88206 0.00012 0.00000 -0.00199 -0.00199 1.88007 A18 1.90219 0.00005 0.00000 0.00318 0.00318 1.90537 A19 2.07298 0.00007 0.00000 -0.00124 -0.00124 2.07173 A20 1.87263 0.00002 0.00000 0.00103 0.00103 1.87366 A21 2.02395 -0.00003 0.00000 -0.00027 -0.00027 2.02368 A22 1.92015 0.00002 0.00000 0.00007 0.00007 1.92022 A23 1.93224 0.00002 0.00000 -0.00005 -0.00005 1.93219 A24 1.92169 -0.00005 0.00000 0.00007 0.00007 1.92176 A25 1.90065 -0.00001 0.00000 -0.00013 -0.00013 1.90052 A26 1.89371 0.00001 0.00000 -0.00003 -0.00003 1.89368 A27 1.89470 0.00001 0.00000 0.00006 0.00006 1.89476 A28 1.92801 0.00002 0.00000 -0.00078 -0.00078 1.92722 A29 1.92054 0.00000 0.00000 0.00040 0.00040 1.92094 A30 1.92318 -0.00001 0.00000 0.00035 0.00035 1.92353 A31 1.89721 -0.00001 0.00000 -0.00017 -0.00017 1.89704 A32 1.89792 -0.00001 0.00000 0.00022 0.00022 1.89814 A33 1.89638 0.00001 0.00000 -0.00002 -0.00002 1.89637 A34 1.91805 0.00027 0.00000 0.00052 0.00052 1.91857 A35 1.71414 0.00063 0.00000 0.00045 0.00045 1.71459 A36 1.91772 -0.00010 0.00000 -0.00009 -0.00009 1.91763 A37 1.75974 -0.00009 0.00000 -0.00015 -0.00015 1.75959 D1 -1.10722 0.00001 0.00000 -0.00483 -0.00483 -1.11205 D2 1.06343 -0.00001 0.00000 -0.00458 -0.00458 1.05885 D3 3.12855 0.00002 0.00000 -0.00516 -0.00516 3.12339 D4 0.98622 0.00001 0.00000 -0.00426 -0.00426 0.98197 D5 -3.12632 0.00000 0.00000 -0.00400 -0.00400 -3.13032 D6 -1.06119 0.00002 0.00000 -0.00458 -0.00458 -1.06578 D7 3.08899 0.00001 0.00000 -0.00435 -0.00435 3.08465 D8 -1.02355 0.00000 0.00000 -0.00409 -0.00409 -1.02764 D9 1.04158 0.00002 0.00000 -0.00467 -0.00467 1.03690 D10 2.15409 0.00002 0.00000 0.03425 0.03425 2.18834 D11 0.10474 0.00001 0.00000 0.03433 0.03433 0.13908 D12 -2.02152 0.00005 0.00000 0.03116 0.03116 -1.99036 D13 -0.02614 0.00004 0.00000 0.03344 0.03344 0.00730 D14 -2.07549 0.00003 0.00000 0.03352 0.03352 -2.04197 D15 2.08144 0.00006 0.00000 0.03034 0.03034 2.11178 D16 -2.14719 0.00004 0.00000 0.03470 0.03470 -2.11249 D17 2.08664 0.00003 0.00000 0.03478 0.03478 2.12143 D18 -0.03962 0.00007 0.00000 0.03161 0.03161 -0.00801 D19 3.04938 0.00003 0.00000 -0.00594 -0.00594 3.04343 D20 -1.13891 0.00003 0.00000 -0.00640 -0.00640 -1.14531 D21 0.95190 0.00003 0.00000 -0.00595 -0.00595 0.94595 D22 -1.05606 -0.00001 0.00000 -0.00483 -0.00483 -1.06089 D23 1.03884 -0.00001 0.00000 -0.00529 -0.00529 1.03355 D24 3.12964 -0.00001 0.00000 -0.00483 -0.00483 3.12481 D25 1.05714 -0.00002 0.00000 -0.00577 -0.00577 1.05137 D26 -3.13114 -0.00002 0.00000 -0.00623 -0.00623 -3.13738 D27 -1.04034 -0.00002 0.00000 -0.00577 -0.00577 -1.04611 D28 3.04976 0.00006 0.00000 -0.01712 -0.01712 3.03265 D29 0.97732 0.00009 0.00000 -0.01817 -0.01817 0.95916 D30 -1.14965 0.00009 0.00000 -0.01694 -0.01694 -1.16659 D31 -2.60430 0.00004 0.00000 -0.02073 -0.02073 -2.62503 D32 1.34093 0.00000 0.00000 -0.02023 -0.02023 1.32070 D33 -0.47873 0.00001 0.00000 -0.02243 -0.02243 -0.50116 D34 -2.81669 -0.00003 0.00000 -0.02193 -0.02193 -2.83862 D35 1.55144 0.00007 0.00000 -0.02209 -0.02209 1.52935 D36 -0.78651 0.00004 0.00000 -0.02160 -0.02160 -0.80811 D37 1.02342 -0.00004 0.00000 0.00204 0.00204 1.02546 D38 3.12506 -0.00002 0.00000 0.00189 0.00189 3.12695 D39 -1.06290 -0.00003 0.00000 0.00198 0.00198 -1.06092 D40 -2.98844 0.00003 0.00000 0.00200 0.00200 -2.98644 D41 -0.88680 0.00005 0.00000 0.00185 0.00185 -0.88494 D42 1.20842 0.00004 0.00000 0.00195 0.00195 1.21037 D43 -2.87505 0.00000 0.00000 -0.00291 -0.00291 -2.87796 D44 1.04452 -0.00008 0.00000 -0.00189 -0.00189 1.04263 D45 -1.09133 -0.00007 0.00000 -0.00662 -0.00662 -1.09795 D46 1.58227 0.00009 0.00000 0.01180 0.01180 1.59407 Item Value Threshold Converged? Maximum Force 0.000864 0.000450 NO RMS Force 0.000128 0.000300 YES Maximum Displacement 0.073726 0.001800 NO RMS Displacement 0.021676 0.001200 NO Predicted change in Energy=-2.121471D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.019128 -1.074885 -1.131292 2 1 0 -2.458803 -0.582757 -1.998420 3 1 0 -1.243839 -1.759995 -1.471744 4 1 0 -2.797866 -1.645188 -0.626265 5 6 0 -1.431318 -0.035096 -0.191704 6 6 0 -0.252760 0.744887 -0.865017 7 1 0 -0.446501 1.815165 -0.817599 8 1 0 -0.198288 0.468952 -1.920655 9 6 0 1.083669 0.491816 -0.218065 10 1 0 0.652041 0.342726 1.027464 11 6 0 2.122440 1.579159 -0.256630 12 1 0 1.738372 2.478767 0.221766 13 1 0 3.026555 1.265324 0.258423 14 1 0 2.377449 1.818990 -1.292790 15 6 0 -2.493521 0.929719 0.315292 16 1 0 -2.071630 1.601719 1.060593 17 1 0 -2.883381 1.524941 -0.511211 18 1 0 -3.317689 0.378680 0.767018 19 8 0 -0.921692 -0.822806 0.894556 20 8 0 -0.223488 -0.014851 1.776585 21 1 0 2.081341 -1.681751 0.896010 22 8 0 1.506495 -0.765657 -0.620694 23 8 0 2.571076 -1.207347 0.212264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089685 0.000000 3 H 1.089200 1.771839 0.000000 4 H 1.089372 1.768200 1.772856 0.000000 5 C 1.519706 2.149391 2.156138 2.156083 0.000000 6 C 2.550005 2.813160 2.761302 3.499575 1.565479 7 H 3.305140 3.345703 3.720944 4.188027 2.187482 8 H 2.514355 2.494407 2.502579 3.592052 2.182590 9 C 3.593868 4.107735 3.472702 4.449689 2.569726 10 H 3.715507 4.437324 3.776485 4.311436 2.443257 11 C 4.996155 5.356818 4.894720 5.894273 3.903746 12 H 5.345840 5.649640 5.452399 6.188991 4.066620 13 H 5.732957 6.212721 5.512014 6.570969 4.665441 14 H 5.265974 5.445699 5.094594 6.263280 4.376841 15 C 2.517159 2.764426 3.462624 2.758496 1.521903 16 H 3.459960 3.778809 4.289416 3.730323 2.158103 17 H 2.809008 2.614277 3.794934 3.173368 2.155060 18 H 2.720789 3.051179 3.726505 2.511472 2.156097 19 O 2.317751 3.284759 2.565439 2.551321 1.435328 20 O 3.578232 4.423778 3.826001 3.880606 2.309421 21 H 4.614334 5.495309 4.082793 5.111293 4.029065 22 O 3.575800 4.201806 3.045871 4.393305 3.057532 23 O 4.784627 5.529640 4.206528 5.451640 4.190050 6 7 8 9 10 6 C 0.000000 7 H 1.088705 0.000000 8 H 1.092464 1.758019 0.000000 9 C 1.506199 2.110004 2.131373 0.000000 10 H 2.135857 2.603677 3.070895 1.326602 0.000000 11 C 2.589927 2.640046 3.063873 1.504276 2.310787 12 H 2.855178 2.508847 3.518519 2.137770 2.528228 13 H 3.505265 3.677264 3.972682 2.144798 2.661001 14 H 2.873097 2.863654 2.975103 2.142497 3.246532 15 C 2.539351 2.501549 3.237261 3.643147 3.278157 16 H 2.783958 2.492832 3.698704 3.580888 3.000757 17 H 2.766555 2.473154 3.211132 4.109838 4.032910 18 H 3.491624 3.580255 4.118543 4.511668 3.978428 19 O 2.449741 3.180593 3.180779 2.643412 1.962846 20 O 2.748841 3.182528 3.728845 2.438032 1.206481 21 H 3.799713 4.642722 4.213767 2.638353 2.481669 22 O 2.331612 3.242469 2.473952 1.386409 2.162182 23 O 3.598028 4.393401 3.876686 2.298851 2.598071 11 12 13 14 15 11 C 0.000000 12 H 1.088883 0.000000 13 H 1.086828 1.770086 0.000000 14 H 1.093699 1.771329 1.770352 0.000000 15 C 4.696378 4.507462 5.530561 5.206062 0.000000 16 H 4.396113 3.998619 5.171859 5.037849 1.088600 17 H 5.012584 4.775734 5.965491 5.326694 1.090590 18 H 5.664275 5.501947 6.426060 6.225103 1.089474 19 O 4.044923 4.292897 4.511497 4.758981 2.424363 20 O 3.489730 3.533339 3.808733 4.421415 2.860182 21 H 3.458873 4.228728 3.159937 4.139289 5.299658 22 O 2.451549 3.360028 2.684830 2.809034 4.444154 23 O 2.861075 3.779011 2.514696 3.385468 5.497983 16 17 18 19 20 16 H 0.000000 17 H 1.770707 0.000000 18 H 1.770502 1.770991 0.000000 19 O 2.688539 3.366945 2.683401 0.000000 20 O 2.557649 3.831449 3.278440 1.385011 0.000000 21 H 5.296737 6.075492 5.780271 3.123458 2.977617 22 O 4.608055 4.952760 5.148593 2.862750 3.050164 23 O 5.492288 6.143282 6.123789 3.579500 3.417417 21 22 23 21 H 0.000000 22 O 1.862812 0.000000 23 O 0.965613 1.422056 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.032073 -0.970701 -1.187937 2 1 0 -2.472897 -0.415177 -2.015271 3 1 0 -1.263366 -1.634874 -1.580774 4 1 0 -2.812072 -1.570428 -0.720324 5 6 0 -1.432108 -0.004368 -0.180094 6 6 0 -0.251738 0.813874 -0.802936 7 1 0 -0.437794 1.879299 -0.678307 8 1 0 -0.204759 0.613500 -1.875839 9 6 0 1.086301 0.506610 -0.183358 10 1 0 0.660233 0.271986 1.050858 11 6 0 2.132374 1.587114 -0.150381 12 1 0 1.757090 2.452846 0.393067 13 1 0 3.036997 1.231470 0.335798 14 1 0 2.383565 1.898486 -1.168285 15 6 0 -2.484898 0.928805 0.400432 16 1 0 -2.054423 1.543220 1.189251 17 1 0 -2.874977 1.583939 -0.379327 18 1 0 -3.310473 0.352388 0.816513 19 8 0 -0.922230 -0.870788 0.844360 20 8 0 -0.213788 -0.132316 1.777647 21 1 0 2.074735 -1.747292 0.767340 22 8 0 1.498258 -0.721722 -0.676941 23 8 0 2.564133 -1.228594 0.116301 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0235357 0.9200985 0.8835481 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 620.9163813785 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 620.9009711562 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.65D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "24-mhp-avtz-17ooh-15-ts56.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999932 0.011565 0.001532 -0.000629 Ang= 1.34 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7578 S= 0.5039 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.146435042 A.U. after 14 cycles NFock= 14 Conv=0.52D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7579 S= 0.5039 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7579, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000092 -0.000001663 0.000011363 2 1 -0.000001033 0.000001935 0.000009358 3 1 -0.000000773 0.000000078 -0.000007428 4 1 0.000006366 -0.000004052 -0.000001860 5 6 0.000002498 -0.000019366 0.000011935 6 6 0.000010162 0.000025724 -0.000021122 7 1 0.000007078 -0.000004935 0.000003172 8 1 0.000002929 0.000010297 0.000003574 9 6 0.000070122 0.000038565 -0.000124665 10 1 0.000015369 -0.000021896 0.000080584 11 6 0.000010032 0.000013877 -0.000043777 12 1 -0.000001429 -0.000002114 -0.000001108 13 1 -0.000005403 -0.000001224 0.000002827 14 1 0.000005939 0.000003541 0.000006507 15 6 -0.000003079 -0.000008235 -0.000000299 16 1 0.000008974 -0.000007740 0.000010370 17 1 0.000004685 0.000003726 0.000003770 18 1 -0.000002114 -0.000000290 -0.000007028 19 8 0.000022585 0.000035467 0.000034068 20 8 -0.000155494 -0.000053903 0.000046079 21 1 0.000011440 0.000001376 -0.000002547 22 8 -0.000007195 -0.000000395 -0.000030614 23 8 -0.000001750 -0.000008775 0.000016842 ------------------------------------------------------------------- Cartesian Forces: Max 0.000155494 RMS 0.000031357 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000389285 RMS 0.000083034 Search for a saddle point. Step number 8 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.18241 -0.00005 0.00193 0.00272 0.00341 Eigenvalues --- 0.01091 0.01430 0.01936 0.03127 0.03598 Eigenvalues --- 0.03776 0.04318 0.04356 0.04446 0.04478 Eigenvalues --- 0.04567 0.04711 0.05614 0.05641 0.06908 Eigenvalues --- 0.07523 0.07854 0.10737 0.12007 0.12027 Eigenvalues --- 0.12238 0.12357 0.13110 0.13967 0.14031 Eigenvalues --- 0.14290 0.14806 0.15470 0.16463 0.17162 Eigenvalues --- 0.18113 0.19004 0.22031 0.22932 0.24656 Eigenvalues --- 0.25822 0.26302 0.27383 0.28194 0.28720 Eigenvalues --- 0.31138 0.31306 0.32051 0.32361 0.32839 Eigenvalues --- 0.33083 0.33156 0.33303 0.33348 0.33515 Eigenvalues --- 0.33750 0.33844 0.34174 0.41843 0.47775 Eigenvalues --- 0.61849 0.69605 1.24795 Eigenvectors required to have negative eigenvalues: R13 R20 A15 R12 D29 1 -0.93741 0.16190 0.09405 -0.08370 0.08171 A11 A35 D28 D44 D30 1 0.06806 0.06379 0.06336 -0.06168 0.06027 RFO step: Lambda0=2.556268544D-07 Lambda=-5.53929192D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.17856604 RMS(Int)= 0.15116962 Iteration 2 RMS(Cart)= 0.14869580 RMS(Int)= 0.07765965 Iteration 3 RMS(Cart)= 0.14482482 RMS(Int)= 0.01851154 Iteration 4 RMS(Cart)= 0.04328022 RMS(Int)= 0.00041907 Iteration 5 RMS(Cart)= 0.00064802 RMS(Int)= 0.00014756 Iteration 6 RMS(Cart)= 0.00000013 RMS(Int)= 0.00014756 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05921 -0.00001 0.00000 -0.00069 -0.00069 2.05852 R2 2.05829 0.00000 0.00000 -0.00265 -0.00265 2.05564 R3 2.05862 0.00000 0.00000 0.00024 0.00024 2.05886 R4 2.87183 -0.00001 0.00000 0.00141 0.00141 2.87324 R5 2.95833 0.00020 0.00000 -0.02151 -0.02151 2.93682 R6 2.87598 -0.00001 0.00000 -0.00512 -0.00512 2.87086 R7 2.71238 0.00010 0.00000 0.01500 0.01500 2.72737 R8 2.05735 -0.00001 0.00000 -0.00042 -0.00042 2.05693 R9 2.06446 -0.00001 0.00000 0.00146 0.00146 2.06592 R10 2.84630 -0.00001 0.00000 -0.00412 -0.00412 2.84219 R11 2.84267 0.00002 0.00000 0.00036 0.00036 2.84303 R12 2.61993 0.00001 0.00000 -0.01052 -0.01052 2.60941 R13 2.27992 -0.00004 0.00000 0.04551 0.04551 2.32542 R14 2.05769 0.00000 0.00000 -0.00168 -0.00168 2.05601 R15 2.05381 0.00000 0.00000 -0.00067 -0.00067 2.05314 R16 2.06679 0.00000 0.00000 -0.00145 -0.00145 2.06534 R17 2.05716 0.00001 0.00000 0.00313 0.00313 2.06028 R18 2.06092 0.00000 0.00000 0.00047 0.00047 2.06139 R19 2.05881 0.00000 0.00000 -0.00051 -0.00051 2.05830 R20 2.61729 -0.00003 0.00000 -0.01487 -0.01487 2.60242 R21 1.82474 -0.00001 0.00000 -0.00251 -0.00251 1.82223 R22 2.68730 0.00002 0.00000 0.00738 0.00738 2.69468 A1 1.89921 0.00000 0.00000 0.00838 0.00832 1.90753 A2 1.89326 0.00000 0.00000 -0.00470 -0.00476 1.88851 A3 1.91671 -0.00001 0.00000 0.00019 0.00013 1.91684 A4 1.90122 0.00000 0.00000 0.00004 0.00007 1.90129 A5 1.92656 0.00001 0.00000 0.00924 0.00923 1.93578 A6 1.92630 0.00000 0.00000 -0.01309 -0.01311 1.91319 A7 1.94569 -0.00013 0.00000 0.01602 0.01602 1.96171 A8 1.94955 0.00009 0.00000 0.00796 0.00798 1.95752 A9 1.80262 -0.00005 0.00000 -0.00679 -0.00689 1.79573 A10 1.93142 -0.00001 0.00000 -0.01250 -0.01256 1.91887 A11 1.90883 0.00023 0.00000 0.01285 0.01272 1.92155 A12 1.92156 -0.00012 0.00000 -0.01719 -0.01714 1.90442 A13 1.91463 -0.00009 0.00000 0.01029 0.00962 1.92425 A14 1.90423 -0.00012 0.00000 -0.00383 -0.00411 1.90013 A15 1.98180 0.00039 0.00000 -0.01069 -0.01107 1.97073 A16 1.87472 0.00005 0.00000 -0.00305 -0.00249 1.87223 A17 1.88007 -0.00009 0.00000 -0.04665 -0.04658 1.83349 A18 1.90537 -0.00015 0.00000 0.05418 0.05438 1.95975 A19 2.07173 -0.00003 0.00000 -0.01878 -0.01878 2.05296 A20 1.87366 0.00001 0.00000 0.02173 0.02173 1.89540 A21 2.02368 0.00000 0.00000 -0.00205 -0.00197 2.02171 A22 1.92022 0.00000 0.00000 -0.00006 -0.00006 1.92016 A23 1.93219 -0.00001 0.00000 0.00026 0.00026 1.93244 A24 1.92176 0.00001 0.00000 -0.00051 -0.00051 1.92125 A25 1.90052 0.00000 0.00000 -0.00168 -0.00168 1.89883 A26 1.89368 0.00000 0.00000 0.00328 0.00328 1.89696 A27 1.89476 0.00000 0.00000 -0.00126 -0.00126 1.89351 A28 1.92722 -0.00002 0.00000 -0.02873 -0.02869 1.89854 A29 1.92094 0.00000 0.00000 0.01234 0.01228 1.93322 A30 1.92353 0.00000 0.00000 0.01065 0.01060 1.93413 A31 1.89704 0.00001 0.00000 -0.00155 -0.00152 1.89552 A32 1.89814 0.00000 0.00000 0.00870 0.00876 1.90691 A33 1.89637 0.00000 0.00000 -0.00120 -0.00135 1.89501 A34 1.91857 0.00034 0.00000 0.00773 0.00773 1.92630 A35 1.71459 0.00012 0.00000 -0.01420 -0.01420 1.70039 A36 1.91763 -0.00001 0.00000 0.00382 0.00382 1.92145 A37 1.75959 0.00002 0.00000 -0.00100 -0.00100 1.75859 D1 -1.11205 0.00007 0.00000 -0.25640 -0.25648 -1.36852 D2 1.05885 0.00002 0.00000 -0.25478 -0.25473 0.80412 D3 3.12339 -0.00011 0.00000 -0.27514 -0.27511 2.84828 D4 0.98197 0.00008 0.00000 -0.24008 -0.24013 0.74184 D5 -3.13032 0.00002 0.00000 -0.23845 -0.23838 2.91448 D6 -1.06578 -0.00011 0.00000 -0.25882 -0.25876 -1.32454 D7 3.08465 0.00008 0.00000 -0.24254 -0.24264 2.84201 D8 -1.02764 0.00002 0.00000 -0.24092 -0.24089 -1.26854 D9 1.03690 -0.00011 0.00000 -0.26128 -0.26127 0.77563 D10 2.18834 -0.00002 0.00000 0.68088 0.68085 2.86919 D11 0.13908 0.00004 0.00000 0.68086 0.68073 0.81981 D12 -1.99036 0.00006 0.00000 0.62127 0.62118 -1.36918 D13 0.00730 -0.00002 0.00000 0.66802 0.66807 0.67537 D14 -2.04197 0.00004 0.00000 0.66801 0.66796 -1.37401 D15 2.11178 0.00005 0.00000 0.60841 0.60840 2.72018 D16 -2.11249 -0.00002 0.00000 0.68905 0.68919 -1.42330 D17 2.12143 0.00004 0.00000 0.68903 0.68907 2.81050 D18 -0.00801 0.00006 0.00000 0.62944 0.62952 0.62151 D19 3.04343 0.00001 0.00000 -0.25139 -0.25140 2.79203 D20 -1.14531 0.00001 0.00000 -0.26370 -0.26375 -1.40906 D21 0.94595 0.00001 0.00000 -0.25064 -0.25059 0.69537 D22 -1.06089 -0.00011 0.00000 -0.23397 -0.23406 -1.29495 D23 1.03355 -0.00011 0.00000 -0.24627 -0.24641 0.78714 D24 3.12481 -0.00011 0.00000 -0.23321 -0.23324 2.89157 D25 1.05137 0.00009 0.00000 -0.23738 -0.23730 0.81407 D26 -3.13738 0.00009 0.00000 -0.24969 -0.24965 2.89616 D27 -1.04611 0.00009 0.00000 -0.23663 -0.23649 -1.28260 D28 3.03265 0.00013 0.00000 -0.31486 -0.31494 2.71770 D29 0.95916 0.00020 0.00000 -0.33573 -0.33578 0.62338 D30 -1.16659 0.00015 0.00000 -0.31753 -0.31741 -1.48400 D31 -2.62503 -0.00004 0.00000 -0.42447 -0.42468 -3.04971 D32 1.32070 -0.00003 0.00000 -0.42642 -0.42655 0.89415 D33 -0.50116 0.00003 0.00000 -0.45141 -0.45090 -0.95206 D34 -2.83862 0.00005 0.00000 -0.45336 -0.45276 2.99180 D35 1.52935 -0.00004 0.00000 -0.45185 -0.45228 1.07707 D36 -0.80811 -0.00003 0.00000 -0.45380 -0.45414 -1.26225 D37 1.02546 0.00000 0.00000 -0.10546 -0.10548 0.91998 D38 3.12695 0.00000 0.00000 -0.10743 -0.10745 3.01950 D39 -1.06092 0.00000 0.00000 -0.10916 -0.10918 -1.17010 D40 -2.98644 -0.00001 0.00000 -0.09399 -0.09397 -3.08041 D41 -0.88494 -0.00001 0.00000 -0.09597 -0.09595 -0.98089 D42 1.21037 -0.00001 0.00000 -0.09770 -0.09768 1.11269 D43 -2.87796 -0.00001 0.00000 -0.02343 -0.02340 -2.90136 D44 1.04263 0.00002 0.00000 -0.01611 -0.01615 1.02648 D45 -1.09795 -0.00011 0.00000 -0.13302 -0.13302 -1.23097 D46 1.59407 0.00000 0.00000 0.09963 0.09963 1.69370 Item Value Threshold Converged? Maximum Force 0.000389 0.000450 YES RMS Force 0.000083 0.000300 YES Maximum Displacement 1.482911 0.001800 NO RMS Displacement 0.424136 0.001200 NO Predicted change in Energy=-2.113688D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.629370 -1.113942 -0.997123 2 1 0 -2.188738 -0.808668 -1.880601 3 1 0 -0.668534 -1.521844 -1.303256 4 1 0 -2.197003 -1.891276 -0.486677 5 6 0 -1.442980 0.075336 -0.068333 6 6 0 -0.309849 1.026498 -0.544274 7 1 0 -0.382559 1.984608 -0.032876 8 1 0 -0.435268 1.218758 -1.613141 9 6 0 1.064210 0.511224 -0.214832 10 1 0 0.667655 0.345520 1.290626 11 6 0 2.235779 1.404776 -0.518835 12 1 0 2.083716 2.384003 -0.069705 13 1 0 3.155601 0.979161 -0.127421 14 1 0 2.343235 1.528014 -1.599466 15 6 0 -2.730174 0.858781 0.124794 16 1 0 -2.646839 1.451641 1.035962 17 1 0 -2.901943 1.533515 -0.714947 18 1 0 -3.583187 0.186880 0.210145 19 8 0 -1.076201 -0.546572 1.181353 20 8 0 -0.362501 0.333885 1.963621 21 1 0 1.920630 -1.885133 0.640808 22 8 0 1.166600 -0.789749 -0.666170 23 8 0 2.317252 -1.414903 -0.101765 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089321 0.000000 3 H 1.087799 1.775660 0.000000 4 H 1.089499 1.764974 1.771862 0.000000 5 C 1.520452 2.149869 2.162356 2.147353 0.000000 6 C 2.554935 2.946834 2.683050 3.475352 1.554096 7 H 3.476395 3.805097 3.740435 4.303559 2.184278 8 H 2.691997 2.693817 2.767912 3.747658 2.170098 9 C 3.241684 3.885689 2.884517 4.059730 2.549011 10 H 3.555299 4.421292 3.464199 4.045779 2.524787 11 C 4.638111 5.131286 4.197077 5.523997 3.937465 12 H 5.184856 5.632616 4.934792 6.064357 4.215155 13 H 5.294659 5.901859 4.718223 6.084311 4.686932 14 H 4.808778 5.106653 4.296525 5.791684 4.334751 15 C 2.522321 2.663672 3.457899 2.867226 1.519195 16 H 3.427958 3.718225 4.269338 3.700794 2.136109 17 H 2.950948 2.711685 3.830071 3.504032 2.161706 18 H 2.639514 2.703114 3.702070 2.593415 2.161129 19 O 2.318116 3.268332 2.700117 2.418005 1.443264 20 O 3.530887 4.406656 3.769599 3.784270 2.315841 21 H 3.984979 4.939959 3.258089 4.269211 3.957296 22 O 2.834092 3.568402 2.075948 3.543924 2.813483 23 O 4.058087 4.882185 3.220239 4.555610 4.044907 6 7 8 9 10 6 C 0.000000 7 H 1.088480 0.000000 8 H 1.093238 1.756856 0.000000 9 C 1.504020 2.072946 2.168941 0.000000 10 H 2.187717 2.353979 3.226585 1.565605 0.000000 11 C 2.573706 2.725446 2.892508 1.504469 2.618241 12 H 2.792345 2.498676 3.175732 2.137231 2.830396 13 H 3.490752 3.679461 3.893470 2.144883 2.932957 14 H 2.898931 3.176890 2.795694 2.141723 3.543796 15 C 2.516695 2.608380 2.901137 3.825374 3.628753 16 H 2.852966 2.559967 3.458761 4.027499 3.503460 17 H 2.646724 2.648774 2.643920 4.126204 4.263296 18 H 3.462491 3.678981 3.781340 4.678044 4.388879 19 O 2.457567 2.891775 3.366954 2.765795 1.961837 20 O 2.602312 2.590616 3.685312 2.610098 1.230561 21 H 3.854485 4.553397 4.501631 2.684792 2.639701 22 O 2.343825 3.240063 2.738035 1.380841 2.316643 23 O 3.613574 4.341704 4.098389 2.300623 2.785500 11 12 13 14 15 11 C 0.000000 12 H 1.087992 0.000000 13 H 1.086474 1.768007 0.000000 14 H 1.092930 1.772071 1.768641 0.000000 15 C 5.037168 5.053481 5.892406 5.400039 0.000000 16 H 5.124407 4.946710 5.936750 5.643771 1.090255 17 H 5.143075 5.098673 6.111165 5.319239 1.090841 18 H 5.989578 6.084361 6.793594 6.340016 1.089205 19 O 4.203286 4.487593 4.684965 4.871283 2.413910 20 O 3.749728 3.784359 4.143173 4.630609 3.043465 21 H 3.502513 4.330930 3.212400 4.104509 5.424511 22 O 2.445566 3.357019 2.715772 2.761800 4.304431 23 O 2.851521 3.806212 2.536736 3.302202 5.540531 16 17 18 19 20 16 H 0.000000 17 H 1.771289 0.000000 18 H 1.777173 1.770117 0.000000 19 O 2.545761 3.355004 2.786785 0.000000 20 O 2.707051 3.881057 3.670027 1.377140 0.000000 21 H 5.670272 6.064853 5.896669 3.326399 3.447690 22 O 4.739557 4.685401 4.927698 2.915927 3.242916 23 O 5.844116 6.025708 6.121942 3.730404 3.808564 21 22 23 21 H 0.000000 22 O 1.864570 0.000000 23 O 0.964283 1.425963 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.367724 -1.390844 -0.988341 2 1 0 -1.836597 -1.256126 -1.962317 3 1 0 -0.356291 -1.767078 -1.125305 4 1 0 -1.946258 -2.126812 -0.430974 5 6 0 -1.358236 -0.070994 -0.233570 6 6 0 -0.232789 0.882689 -0.722519 7 1 0 -0.418525 1.896007 -0.371124 8 1 0 -0.243382 0.911064 -1.815338 9 6 0 1.120345 0.521123 -0.174454 10 1 0 0.560964 0.543117 1.287643 11 6 0 2.267110 1.445233 -0.481662 12 1 0 2.008757 2.464743 -0.203126 13 1 0 3.157552 1.147896 0.065265 14 1 0 2.492694 1.420771 -1.550778 15 6 0 -2.701278 0.636062 -0.298857 16 1 0 -2.758296 1.357158 0.516879 17 1 0 -2.811746 1.169957 -1.243678 18 1 0 -3.519175 -0.077187 -0.205656 19 8 0 -1.105171 -0.480133 1.127156 20 8 0 -0.538320 0.552431 1.840605 21 1 0 2.004913 -1.660052 1.117105 22 8 0 1.347841 -0.819921 -0.412293 23 8 0 2.458253 -1.272760 0.359259 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9583312 0.9394946 0.9016090 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 621.6399059894 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 621.6244939768 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.53D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "24-mhp-avtz-17ooh-15-ts56.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.990287 0.129325 0.048034 -0.017322 Ang= 15.98 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7611 S= 0.5055 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.132136540 A.U. after 19 cycles NFock= 19 Conv=0.90D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7607 S= 0.5053 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7607, after 0.7501 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002480375 0.000350423 -0.004925313 2 1 -0.000483190 -0.000076796 -0.001081672 3 1 -0.005897733 -0.000814152 -0.000008471 4 1 -0.001132341 0.000739458 0.000332139 5 6 0.000505328 0.001672243 -0.001045024 6 6 -0.002395824 -0.005851420 0.005332071 7 1 -0.003276278 0.001104738 -0.001083896 8 1 0.000738964 -0.002254335 -0.001058524 9 6 -0.005044360 -0.004974141 -0.002627426 10 1 -0.029584389 0.009505372 0.014968603 11 6 0.000055927 -0.002335716 0.009633026 12 1 0.000010475 0.000369432 -0.000000971 13 1 0.000983303 0.000411412 -0.000416166 14 1 -0.001461763 -0.000790725 -0.000414429 15 6 0.000618208 0.002442792 0.001022481 16 1 -0.001163756 0.000780684 -0.000702396 17 1 -0.000717828 -0.000296435 -0.000453100 18 1 0.000149837 0.000051764 0.001129164 19 8 -0.004113217 -0.007203434 -0.007584345 20 8 0.044159159 0.003086630 -0.015880623 21 1 -0.000788060 -0.000269083 0.000296052 22 8 0.009924544 0.003434338 0.006388341 23 8 0.001393369 0.000916949 -0.001819522 ------------------------------------------------------------------- Cartesian Forces: Max 0.044159159 RMS 0.007632076 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.032862703 RMS 0.007120671 Search for a saddle point. Step number 9 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.18207 0.00112 0.00254 0.00341 0.00479 Eigenvalues --- 0.01091 0.01454 0.01943 0.03165 0.03600 Eigenvalues --- 0.03776 0.04353 0.04359 0.04468 0.04498 Eigenvalues --- 0.04567 0.04773 0.05614 0.05641 0.06912 Eigenvalues --- 0.07523 0.07857 0.10751 0.12005 0.12027 Eigenvalues --- 0.12235 0.12360 0.13116 0.13971 0.14081 Eigenvalues --- 0.14320 0.14818 0.15469 0.16470 0.17208 Eigenvalues --- 0.18149 0.19006 0.22032 0.22935 0.24662 Eigenvalues --- 0.25823 0.26304 0.27383 0.28211 0.28777 Eigenvalues --- 0.31139 0.31319 0.32051 0.32361 0.32839 Eigenvalues --- 0.33084 0.33156 0.33307 0.33349 0.33516 Eigenvalues --- 0.33751 0.33844 0.34175 0.41843 0.47775 Eigenvalues --- 0.61842 0.69593 1.25070 Eigenvectors required to have negative eigenvalues: R13 R20 A15 R12 D29 1 -0.93501 0.16112 0.09347 -0.08375 0.07445 A11 A35 D44 D28 D30 1 0.06876 0.06304 -0.06234 0.05623 0.05395 RFO step: Lambda0=3.549188438D-03 Lambda=-2.20565960D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.17712794 RMS(Int)= 0.00848368 Iteration 2 RMS(Cart)= 0.01742488 RMS(Int)= 0.00055318 Iteration 3 RMS(Cart)= 0.00017806 RMS(Int)= 0.00054711 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00054711 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05852 0.00110 0.00000 0.00308 0.00308 2.06159 R2 2.05564 -0.00490 0.00000 -0.01059 -0.01059 2.04505 R3 2.05886 0.00022 0.00000 0.00065 0.00065 2.05950 R4 2.87324 0.00454 0.00000 0.00749 0.00749 2.88073 R5 2.93682 -0.01052 0.00000 -0.02051 -0.02051 2.91631 R6 2.87086 0.00261 0.00000 0.00928 0.00928 2.88014 R7 2.72737 -0.00702 0.00000 0.01213 0.01213 2.73950 R8 2.05693 0.00068 0.00000 0.00485 0.00485 2.06178 R9 2.06592 0.00055 0.00000 -0.00008 -0.00008 2.06584 R10 2.84219 0.00816 0.00000 0.01399 0.01399 2.85617 R11 2.84303 -0.00349 0.00000 0.00401 0.00401 2.84705 R12 2.60941 -0.00465 0.00000 0.00598 0.00598 2.61540 R13 2.32542 -0.03286 0.00000 0.09829 0.09829 2.42371 R14 2.05601 0.00033 0.00000 0.00148 0.00148 2.05749 R15 2.05314 0.00052 0.00000 0.00004 0.00004 2.05318 R16 2.06534 0.00018 0.00000 0.00013 0.00013 2.06546 R17 2.06028 -0.00025 0.00000 -0.00023 -0.00023 2.06005 R18 2.06139 0.00028 0.00000 -0.00022 -0.00022 2.06118 R19 2.05830 -0.00006 0.00000 0.00035 0.00035 2.05865 R20 2.60242 0.01508 0.00000 0.00193 0.00193 2.60435 R21 1.82223 0.00068 0.00000 0.00179 0.00179 1.82402 R22 2.69468 -0.00040 0.00000 -0.00132 -0.00132 2.69336 A1 1.90753 -0.00188 0.00000 -0.00674 -0.00682 1.90071 A2 1.88851 -0.00005 0.00000 -0.00470 -0.00485 1.88366 A3 1.91684 -0.00013 0.00000 -0.00515 -0.00527 1.91157 A4 1.90129 -0.00116 0.00000 -0.00280 -0.00271 1.89857 A5 1.93578 0.00529 0.00000 0.03401 0.03401 1.96979 A6 1.91319 -0.00219 0.00000 -0.01553 -0.01556 1.89763 A7 1.96171 0.01408 0.00000 0.04766 0.04785 2.00956 A8 1.95752 -0.01229 0.00000 -0.03882 -0.03888 1.91864 A9 1.79573 0.00495 0.00000 0.01087 0.01159 1.80732 A10 1.91887 0.00156 0.00000 -0.00049 -0.00010 1.91877 A11 1.92155 -0.01929 0.00000 -0.04827 -0.04836 1.87320 A12 1.90442 0.01068 0.00000 0.02844 0.02839 1.93280 A13 1.92425 -0.00457 0.00000 -0.05824 -0.05770 1.86655 A14 1.90013 0.00302 0.00000 0.02517 0.02207 1.92220 A15 1.97073 -0.00114 0.00000 0.04383 0.04160 2.01233 A16 1.87223 0.00029 0.00000 -0.00389 -0.00284 1.86940 A17 1.83349 -0.00325 0.00000 -0.05934 -0.05856 1.77492 A18 1.95975 0.00527 0.00000 0.04466 0.04195 2.00169 A19 2.05296 -0.00270 0.00000 -0.02632 -0.02620 2.02676 A20 1.89540 0.01275 0.00000 0.05395 0.05392 1.94931 A21 2.02171 -0.00742 0.00000 -0.02287 -0.02264 1.99907 A22 1.92016 0.00038 0.00000 0.00422 0.00421 1.92438 A23 1.93244 0.00199 0.00000 0.00475 0.00474 1.93719 A24 1.92125 -0.00298 0.00000 -0.00887 -0.00887 1.91239 A25 1.89883 -0.00036 0.00000 -0.00031 -0.00033 1.89850 A26 1.89696 0.00063 0.00000 -0.00066 -0.00066 1.89631 A27 1.89351 0.00035 0.00000 0.00082 0.00083 1.89434 A28 1.89854 0.00206 0.00000 0.01799 0.01798 1.91652 A29 1.93322 0.00019 0.00000 -0.00808 -0.00807 1.92515 A30 1.93413 -0.00039 0.00000 -0.00012 -0.00014 1.93399 A31 1.89552 -0.00086 0.00000 -0.00263 -0.00260 1.89291 A32 1.90691 -0.00097 0.00000 -0.00716 -0.00719 1.89972 A33 1.89501 -0.00008 0.00000 -0.00021 -0.00022 1.89479 A34 1.92630 -0.02161 0.00000 0.00566 0.00566 1.93196 A35 1.70039 0.00819 0.00000 0.04845 0.04845 1.74884 A36 1.92145 0.00038 0.00000 -0.01056 -0.01056 1.91089 A37 1.75859 -0.00098 0.00000 -0.00247 -0.00247 1.75612 D1 -1.36852 -0.00596 0.00000 -0.01097 -0.01060 -1.37912 D2 0.80412 -0.00252 0.00000 -0.00485 -0.00494 0.79917 D3 2.84828 0.00716 0.00000 0.01676 0.01653 2.86481 D4 0.74184 -0.00498 0.00000 -0.00074 -0.00034 0.74149 D5 2.91448 -0.00154 0.00000 0.00538 0.00531 2.91979 D6 -1.32454 0.00814 0.00000 0.02699 0.02679 -1.29775 D7 2.84201 -0.00448 0.00000 0.00731 0.00760 2.84961 D8 -1.26854 -0.00104 0.00000 0.01343 0.01325 -1.25528 D9 0.77563 0.00863 0.00000 0.03504 0.03473 0.81036 D10 2.86919 -0.00536 0.00000 -0.13734 -0.13701 2.73218 D11 0.81981 -0.00486 0.00000 -0.11397 -0.11319 0.70661 D12 -1.36918 -0.01321 0.00000 -0.22288 -0.22296 -1.59214 D13 0.67537 -0.00090 0.00000 -0.12143 -0.12142 0.55395 D14 -1.37401 -0.00040 0.00000 -0.09806 -0.09760 -1.47162 D15 2.72018 -0.00874 0.00000 -0.20698 -0.20737 2.51282 D16 -1.42330 -0.00290 0.00000 -0.12578 -0.12617 -1.54947 D17 2.81050 -0.00240 0.00000 -0.10241 -0.10235 2.70815 D18 0.62151 -0.01074 0.00000 -0.21133 -0.21211 0.40940 D19 2.79203 -0.00129 0.00000 0.00745 0.00739 2.79943 D20 -1.40906 -0.00094 0.00000 0.01061 0.01052 -1.39854 D21 0.69537 -0.00117 0.00000 0.00489 0.00481 0.70018 D22 -1.29495 0.00923 0.00000 0.04072 0.04084 -1.25411 D23 0.78714 0.00958 0.00000 0.04387 0.04397 0.83111 D24 2.89157 0.00935 0.00000 0.03816 0.03827 2.92983 D25 0.81407 -0.00684 0.00000 -0.00112 -0.00114 0.81292 D26 2.89616 -0.00648 0.00000 0.00203 0.00198 2.89814 D27 -1.28260 -0.00671 0.00000 -0.00368 -0.00372 -1.28632 D28 2.71770 0.00385 0.00000 0.08514 0.08498 2.80269 D29 0.62338 -0.00615 0.00000 0.04648 0.04643 0.66981 D30 -1.48400 -0.00284 0.00000 0.05909 0.05930 -1.42470 D31 -3.04971 0.00787 0.00000 0.12326 0.12403 -2.92568 D32 0.89415 0.00813 0.00000 0.12617 0.12714 1.02129 D33 -0.95206 -0.00045 0.00000 0.03831 0.03841 -0.91365 D34 2.99180 -0.00019 0.00000 0.04121 0.04152 3.03332 D35 1.07707 0.00062 0.00000 0.02110 0.01992 1.09700 D36 -1.26225 0.00088 0.00000 0.02401 0.02304 -1.23921 D37 0.91998 -0.00493 0.00000 -0.01574 -0.01584 0.90414 D38 3.01950 -0.00385 0.00000 -0.01032 -0.01041 3.00909 D39 -1.17010 -0.00408 0.00000 -0.01200 -0.01210 -1.18220 D40 -3.08041 0.00391 0.00000 0.01487 0.01496 -3.06545 D41 -0.98089 0.00499 0.00000 0.02029 0.02040 -0.96050 D42 1.11269 0.00477 0.00000 0.01861 0.01871 1.13140 D43 -2.90136 -0.00071 0.00000 -0.00893 -0.00901 -2.91037 D44 1.02648 -0.00263 0.00000 -0.00341 -0.00333 1.02315 D45 -1.23097 0.02274 0.00000 0.15500 0.15500 -1.07597 D46 1.69370 0.00028 0.00000 -0.02184 -0.02184 1.67185 Item Value Threshold Converged? Maximum Force 0.032863 0.000450 NO RMS Force 0.007121 0.000300 NO Maximum Displacement 0.618111 0.001800 NO RMS Displacement 0.185627 0.001200 NO Predicted change in Energy=-1.275546D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.849863 -1.121000 -1.059709 2 1 0 -2.463629 -0.735098 -1.874902 3 1 0 -0.995625 -1.637166 -1.478033 4 1 0 -2.450376 -1.835377 -0.496853 5 6 0 -1.454963 0.023498 -0.133415 6 6 0 -0.290424 0.902228 -0.636690 7 1 0 -0.386674 1.870694 -0.143546 8 1 0 -0.388350 1.077390 -1.711310 9 6 0 1.086599 0.466929 -0.190911 10 1 0 0.744618 0.409276 1.008458 11 6 0 2.201098 1.454444 -0.420092 12 1 0 1.934532 2.426174 -0.007643 13 1 0 3.122251 1.117063 0.046951 14 1 0 2.376263 1.566318 -1.493145 15 6 0 -2.670527 0.892939 0.165550 16 1 0 -2.492503 1.479429 1.067065 17 1 0 -2.857673 1.579082 -0.661414 18 1 0 -3.558132 0.279166 0.314597 19 8 0 -0.999316 -0.651784 1.065732 20 8 0 -0.215760 0.186644 1.828887 21 1 0 2.112099 -1.777596 0.821980 22 8 0 1.370990 -0.825209 -0.597089 23 8 0 2.524896 -1.297532 0.093417 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090949 0.000000 3 H 1.082195 1.768126 0.000000 4 H 1.089842 1.763465 1.765872 0.000000 5 C 1.524415 2.150733 2.185588 2.139708 0.000000 6 C 2.589257 2.989453 2.766530 3.489904 1.543244 7 H 3.454057 3.755195 3.802204 4.256601 2.133887 8 H 2.719104 2.760193 2.791419 3.769757 2.176718 9 C 3.449513 4.109114 3.227933 4.231359 2.580596 10 H 3.653819 4.462758 3.660465 4.184783 2.508158 11 C 4.842759 5.354461 4.571250 5.697809 3.936569 12 H 5.292536 5.729234 5.220977 6.134131 4.156603 13 H 5.563771 6.190806 5.183460 6.329834 4.709491 14 H 5.026896 5.372784 4.651039 5.988369 4.348270 15 C 2.496136 2.618541 3.450810 2.816194 1.524107 16 H 3.420290 3.682409 4.293173 3.665454 2.153457 17 H 2.909426 2.642585 3.805042 3.442601 2.160143 18 H 2.601416 2.649637 3.667737 2.521283 2.165502 19 O 2.336898 3.286105 2.727953 2.438880 1.449681 20 O 3.567102 4.429513 3.856189 3.806724 2.326558 21 H 4.434977 5.412695 3.868814 4.749614 4.108607 22 O 3.267324 4.042924 2.652584 3.953900 2.986856 23 O 4.527625 5.392217 3.870255 5.038951 4.199507 6 7 8 9 10 6 C 0.000000 7 H 1.091045 0.000000 8 H 1.093197 1.757048 0.000000 9 C 1.511421 2.035517 2.204484 0.000000 10 H 2.005199 2.177768 3.021114 1.248503 0.000000 11 C 2.561160 2.635585 2.917988 1.506592 2.292261 12 H 2.769213 2.390612 3.180798 2.142713 2.552691 13 H 3.487100 3.593995 3.926496 2.150147 2.660563 14 H 2.878497 3.089964 2.815977 2.137218 3.202971 15 C 2.511686 2.503503 2.960567 3.797965 3.550723 16 H 2.843430 2.460322 3.508342 3.926529 3.409929 17 H 2.655092 2.541469 2.729749 4.124989 4.139254 18 H 3.459924 3.577849 3.845644 4.675930 4.360279 19 O 2.411581 2.863665 3.327955 2.679871 2.042164 20 O 2.568405 2.599178 3.654615 2.419562 1.282574 21 H 3.883464 4.526160 4.562976 2.667488 2.585960 22 O 2.397061 3.250073 2.820753 1.384008 2.119923 23 O 3.646646 4.309413 4.169448 2.294093 2.630567 11 12 13 14 15 11 C 0.000000 12 H 1.088775 0.000000 13 H 1.086497 1.768453 0.000000 14 H 1.092996 1.772341 1.769243 0.000000 15 C 4.938724 4.856683 5.798325 5.354885 0.000000 16 H 4.923632 4.652952 5.718165 5.501555 1.090134 17 H 5.066058 4.910215 6.039431 5.299625 1.090727 18 H 5.923663 5.906170 6.738043 6.335750 1.089392 19 O 4.109321 4.385593 4.599353 4.781460 2.447334 20 O 3.536442 3.607228 3.896574 4.433732 3.048184 21 H 3.463632 4.288530 3.162299 4.075702 5.516898 22 O 2.432534 3.352091 2.693348 2.744611 4.457298 23 O 2.818138 3.771568 2.487822 3.277332 5.638775 16 17 18 19 20 16 H 0.000000 17 H 1.769441 0.000000 18 H 1.772682 1.770035 0.000000 19 O 2.602245 3.378356 2.824609 0.000000 20 O 2.726761 3.888469 3.670571 1.378161 0.000000 21 H 5.645409 6.177895 6.053035 3.317796 3.207963 22 O 4.796597 4.864807 5.132939 2.900586 3.070339 23 O 5.816683 6.149531 6.287936 3.712473 3.567328 21 22 23 21 H 0.000000 22 O 1.862805 0.000000 23 O 0.965230 1.425267 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.751256 -1.200073 -1.123443 2 1 0 -2.349001 -0.840937 -1.962425 3 1 0 -0.866146 -1.689924 -1.507856 4 1 0 -2.346572 -1.930414 -0.575758 5 6 0 -1.427436 -0.036362 -0.193519 6 6 0 -0.276344 0.877766 -0.663585 7 1 0 -0.422155 1.845858 -0.182008 8 1 0 -0.342766 1.041945 -1.742340 9 6 0 1.098243 0.492529 -0.167099 10 1 0 0.716992 0.431758 1.020215 11 6 0 2.186186 1.515609 -0.365859 12 1 0 1.872948 2.480625 0.029183 13 1 0 3.101405 1.212933 0.135377 14 1 0 2.394609 1.625804 -1.433125 15 6 0 -2.681186 0.793466 0.056271 16 1 0 -2.554367 1.391979 0.958541 17 1 0 -2.862497 1.467039 -0.782246 18 1 0 -3.552288 0.151030 0.179695 19 8 0 -0.991214 -0.687364 1.026105 20 8 0 -0.263240 0.182484 1.808887 21 1 0 2.162880 -1.708774 0.898878 22 8 0 1.439841 -0.792054 -0.552632 23 8 0 2.584328 -1.220132 0.181048 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0385819 0.9131600 0.8761485 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 620.4887673254 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 620.4734247487 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.61D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "24-mhp-avtz-17ooh-15-ts56.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996787 -0.072119 -0.034247 0.006402 Ang= -9.19 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7589 S= 0.5044 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.142201211 A.U. after 19 cycles NFock= 19 Conv=0.48D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7577 S= 0.5039 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7577, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001400183 0.003366465 -0.000049982 2 1 0.000892365 -0.000115013 0.000049688 3 1 0.004148705 -0.001046096 0.000131080 4 1 -0.000392823 -0.000074578 -0.000397287 5 6 0.001460968 -0.001163237 -0.000621055 6 6 -0.001897113 0.003967277 -0.004326003 7 1 -0.002469636 0.002224084 -0.004634411 8 1 0.001518335 -0.003452647 -0.000190022 9 6 -0.001975333 0.002605065 0.007389342 10 1 0.015614075 -0.000469298 -0.009409257 11 6 -0.000218684 0.001389171 0.000053922 12 1 0.000221164 0.000102886 0.000009456 13 1 -0.000185070 -0.000191510 -0.000034353 14 1 0.000196049 0.000461657 0.000144744 15 6 0.001494748 0.000585228 0.004298693 16 1 0.000085016 0.000594168 -0.000547310 17 1 -0.000097107 -0.000679451 -0.000399496 18 1 0.000165068 0.000045776 0.000633362 19 8 0.006835463 0.004038462 0.004616874 20 8 -0.019962698 -0.007846075 0.008687780 21 1 0.000397705 0.000268718 -0.000171094 22 8 -0.001892451 -0.004756741 -0.005292441 23 8 -0.002538562 0.000145690 0.000057769 ------------------------------------------------------------------- Cartesian Forces: Max 0.019962698 RMS 0.004214036 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017629603 RMS 0.003686824 Search for a saddle point. Step number 10 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.19524 -0.00208 0.00208 0.00289 0.00341 Eigenvalues --- 0.01092 0.01550 0.01997 0.03316 0.03618 Eigenvalues --- 0.03772 0.04352 0.04393 0.04471 0.04562 Eigenvalues --- 0.04581 0.05469 0.05636 0.05640 0.06977 Eigenvalues --- 0.07518 0.07853 0.10901 0.12005 0.12027 Eigenvalues --- 0.12226 0.12373 0.13170 0.13971 0.14168 Eigenvalues --- 0.14624 0.15185 0.15477 0.16561 0.17628 Eigenvalues --- 0.18648 0.19455 0.22026 0.23035 0.24757 Eigenvalues --- 0.25913 0.26394 0.27382 0.28252 0.29651 Eigenvalues --- 0.31138 0.31590 0.32067 0.32361 0.32839 Eigenvalues --- 0.33090 0.33165 0.33328 0.33413 0.33539 Eigenvalues --- 0.33776 0.33850 0.34183 0.41845 0.47775 Eigenvalues --- 0.62130 0.69615 1.25652 Eigenvectors required to have negative eigenvalues: R13 R20 D15 A15 D18 1 0.92005 -0.16182 -0.09694 -0.09240 -0.08654 R12 D12 D32 A11 D14 1 0.08481 -0.08390 0.07424 -0.06673 -0.06666 RFO step: Lambda0=1.645138360D-03 Lambda=-9.27919330D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.805 Iteration 1 RMS(Cart)= 0.12179008 RMS(Int)= 0.00815834 Iteration 2 RMS(Cart)= 0.01111062 RMS(Int)= 0.00085512 Iteration 3 RMS(Cart)= 0.00008597 RMS(Int)= 0.00085105 Iteration 4 RMS(Cart)= 0.00000062 RMS(Int)= 0.00085105 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06159 -0.00058 0.00000 -0.00337 -0.00337 2.05822 R2 2.04505 0.00372 0.00000 0.01782 0.01782 2.06287 R3 2.05950 0.00006 0.00000 -0.00011 -0.00011 2.05939 R4 2.88073 -0.00228 0.00000 -0.01065 -0.01065 2.87008 R5 2.91631 -0.00282 0.00000 0.01579 0.01579 2.93210 R6 2.88014 -0.00022 0.00000 -0.00565 -0.00565 2.87450 R7 2.73950 0.00600 0.00000 -0.00454 -0.00454 2.73496 R8 2.06178 0.00010 0.00000 -0.00296 -0.00296 2.05882 R9 2.06584 -0.00050 0.00000 -0.00249 -0.00249 2.06335 R10 2.85617 -0.00483 0.00000 -0.01322 -0.01322 2.84295 R11 2.84705 0.00114 0.00000 -0.00949 -0.00949 2.83755 R12 2.61540 0.00482 0.00000 0.00897 0.00897 2.62437 R13 2.42371 0.01763 0.00000 -0.19099 -0.19099 2.23272 R14 2.05749 0.00004 0.00000 -0.00023 -0.00023 2.05725 R15 2.05318 -0.00011 0.00000 0.00082 0.00082 2.05401 R16 2.06546 -0.00006 0.00000 0.00151 0.00151 2.06697 R17 2.06005 -0.00012 0.00000 -0.00170 -0.00170 2.05836 R18 2.06118 -0.00011 0.00000 0.00039 0.00039 2.06157 R19 2.05865 -0.00007 0.00000 -0.00043 -0.00043 2.05822 R20 2.60435 -0.00793 0.00000 0.00021 0.00021 2.60456 R21 1.82402 -0.00043 0.00000 -0.00121 -0.00121 1.82281 R22 2.69336 -0.00193 0.00000 -0.01155 -0.01155 2.68182 A1 1.90071 0.00105 0.00000 0.00719 0.00707 1.90778 A2 1.88366 -0.00018 0.00000 0.00702 0.00658 1.89023 A3 1.91157 0.00054 0.00000 0.01109 0.01080 1.92237 A4 1.89857 0.00069 0.00000 0.00222 0.00244 1.90101 A5 1.96979 -0.00312 0.00000 -0.05046 -0.05042 1.91937 A6 1.89763 0.00112 0.00000 0.02514 0.02502 1.92265 A7 2.00956 -0.00517 0.00000 -0.06752 -0.06715 1.94240 A8 1.91864 0.00591 0.00000 0.05374 0.05365 1.97229 A9 1.80732 -0.00244 0.00000 -0.01968 -0.01865 1.78867 A10 1.91877 -0.00163 0.00000 0.00079 0.00144 1.92021 A11 1.87320 0.00622 0.00000 0.05651 0.05604 1.92924 A12 1.93280 -0.00303 0.00000 -0.02555 -0.02567 1.90713 A13 1.86655 0.00241 0.00000 0.04054 0.04106 1.90761 A14 1.92220 0.00403 0.00000 -0.00255 -0.00750 1.91470 A15 2.01233 -0.01172 0.00000 -0.05063 -0.05329 1.95904 A16 1.86940 -0.00209 0.00000 -0.00720 -0.00558 1.86382 A17 1.77492 0.00525 0.00000 0.10248 0.10379 1.87872 A18 2.00169 0.00281 0.00000 -0.06190 -0.06472 1.93698 A19 2.02676 0.00343 0.00000 0.05890 0.05918 2.08594 A20 1.94931 -0.00812 0.00000 -0.08361 -0.08405 1.86526 A21 1.99907 0.00419 0.00000 0.03087 0.03187 2.03094 A22 1.92438 0.00027 0.00000 -0.00387 -0.00387 1.92051 A23 1.93719 -0.00053 0.00000 -0.00182 -0.00183 1.93536 A24 1.91239 0.00073 0.00000 0.00848 0.00849 1.92087 A25 1.89850 -0.00001 0.00000 0.00170 0.00170 1.90020 A26 1.89631 -0.00039 0.00000 -0.00350 -0.00349 1.89282 A27 1.89434 -0.00009 0.00000 -0.00106 -0.00106 1.89328 A28 1.91652 0.00041 0.00000 0.00044 0.00044 1.91696 A29 1.92515 -0.00065 0.00000 -0.00015 -0.00015 1.92499 A30 1.93399 0.00013 0.00000 -0.00248 -0.00249 1.93151 A31 1.89291 0.00006 0.00000 0.00105 0.00105 1.89397 A32 1.89972 -0.00012 0.00000 0.00050 0.00050 1.90022 A33 1.89479 0.00017 0.00000 0.00073 0.00073 1.89552 A34 1.93196 0.01518 0.00000 0.01615 0.01615 1.94811 A35 1.74884 0.00064 0.00000 -0.02582 -0.02582 1.72302 A36 1.91089 -0.00051 0.00000 0.00971 0.00971 1.92060 A37 1.75612 0.00043 0.00000 0.00557 0.00557 1.76169 D1 -1.37912 0.00232 0.00000 0.09327 0.09413 -1.28500 D2 0.79917 0.00102 0.00000 0.08674 0.08661 0.88578 D3 2.86481 -0.00104 0.00000 0.07159 0.07112 2.93594 D4 0.74149 0.00194 0.00000 0.07633 0.07719 0.81869 D5 2.91979 0.00064 0.00000 0.06980 0.06967 2.98946 D6 -1.29775 -0.00142 0.00000 0.05465 0.05419 -1.24356 D7 2.84961 0.00158 0.00000 0.06396 0.06455 2.91416 D8 -1.25528 0.00028 0.00000 0.05743 0.05703 -1.19825 D9 0.81036 -0.00179 0.00000 0.04228 0.04155 0.85191 D10 2.73218 0.00004 0.00000 -0.18625 -0.18557 2.54661 D11 0.70661 -0.00092 0.00000 -0.19899 -0.19811 0.50851 D12 -1.59214 0.00187 0.00000 -0.06159 -0.06137 -1.65351 D13 0.55395 -0.00260 0.00000 -0.20734 -0.20721 0.34674 D14 -1.47162 -0.00356 0.00000 -0.22007 -0.21975 -1.69136 D15 2.51282 -0.00077 0.00000 -0.08268 -0.08301 2.42981 D16 -1.54947 -0.00176 0.00000 -0.21107 -0.21163 -1.76110 D17 2.70815 -0.00272 0.00000 -0.22381 -0.22416 2.48399 D18 0.40940 0.00007 0.00000 -0.08642 -0.08743 0.32197 D19 2.79943 0.00130 0.00000 0.08471 0.08463 2.88405 D20 -1.39854 0.00123 0.00000 0.08620 0.08611 -1.31243 D21 0.70018 0.00110 0.00000 0.08539 0.08531 0.78549 D22 -1.25411 -0.00223 0.00000 0.03756 0.03782 -1.21628 D23 0.83111 -0.00230 0.00000 0.03904 0.03931 0.87042 D24 2.92983 -0.00243 0.00000 0.03824 0.03850 2.96834 D25 0.81292 0.00256 0.00000 0.09206 0.09187 0.90480 D26 2.89814 0.00249 0.00000 0.09354 0.09336 2.99150 D27 -1.28632 0.00236 0.00000 0.09274 0.09255 -1.19377 D28 2.80269 -0.00377 0.00000 0.03130 0.03102 2.83370 D29 0.66981 0.00046 0.00000 0.09219 0.09235 0.76216 D30 -1.42470 0.00036 0.00000 0.07112 0.07124 -1.35345 D31 -2.92568 0.00048 0.00000 0.11615 0.11737 -2.80832 D32 1.02129 -0.00074 0.00000 0.09804 0.10042 1.12172 D33 -0.91365 0.00132 0.00000 0.20528 0.20523 -0.70842 D34 3.03332 0.00010 0.00000 0.18717 0.18829 -3.06157 D35 1.09700 0.00327 0.00000 0.23124 0.22832 1.32532 D36 -1.23921 0.00205 0.00000 0.21313 0.21138 -1.02783 D37 0.90414 0.00239 0.00000 0.03802 0.03747 0.94161 D38 3.00909 0.00221 0.00000 0.03640 0.03585 3.04494 D39 -1.18220 0.00224 0.00000 0.03942 0.03887 -1.14333 D40 -3.06545 -0.00194 0.00000 0.00541 0.00596 -3.05949 D41 -0.96050 -0.00212 0.00000 0.00379 0.00434 -0.95616 D42 1.13140 -0.00208 0.00000 0.00681 0.00736 1.13876 D43 -2.91037 0.00153 0.00000 0.03623 0.03593 -2.87444 D44 1.02315 0.00058 0.00000 0.00362 0.00392 1.02707 D45 -1.07597 -0.01111 0.00000 -0.08160 -0.08160 -1.15758 D46 1.67185 -0.00023 0.00000 -0.00890 -0.00890 1.66296 Item Value Threshold Converged? Maximum Force 0.017630 0.000450 NO RMS Force 0.003687 0.000300 NO Maximum Displacement 0.591239 0.001800 NO RMS Displacement 0.126347 0.001200 NO Predicted change in Energy=-6.873284D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.786379 -1.122959 -1.042151 2 1 0 -2.350393 -0.762818 -1.901493 3 1 0 -0.876096 -1.615840 -1.388698 4 1 0 -2.400434 -1.848870 -0.509594 5 6 0 -1.432425 0.035546 -0.126030 6 6 0 -0.307256 0.912719 -0.735967 7 1 0 -0.470224 1.953036 -0.456416 8 1 0 -0.355359 0.867766 -1.825860 9 6 0 1.056468 0.515608 -0.240134 10 1 0 0.692819 0.382960 1.156795 11 6 0 2.198551 1.482805 -0.362120 12 1 0 1.933114 2.433290 0.097537 13 1 0 3.089457 1.093775 0.124056 14 1 0 2.428651 1.660510 -1.416569 15 6 0 -2.632212 0.900459 0.229270 16 1 0 -2.387775 1.542169 1.074783 17 1 0 -2.907273 1.531892 -0.616762 18 1 0 -3.488159 0.280774 0.493137 19 8 0 -0.961061 -0.639566 1.064203 20 8 0 -0.230872 0.205538 1.871828 21 1 0 1.915575 -1.833319 0.703018 22 8 0 1.290488 -0.775533 -0.694929 23 8 0 2.380326 -1.349431 0.009983 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089166 0.000000 3 H 1.091623 1.778807 0.000000 4 H 1.089784 1.766181 1.775030 0.000000 5 C 1.518781 2.152282 2.151954 2.152949 0.000000 6 C 2.534864 2.887955 2.672686 3.472609 1.551599 7 H 3.396630 3.605433 3.710897 4.264157 2.170658 8 H 2.573908 2.577729 2.574990 3.646231 2.177632 9 C 3.377856 4.000149 3.097914 4.196849 2.537335 10 H 3.639997 4.463976 3.596698 4.162468 2.506592 11 C 4.809586 5.301451 4.484297 5.680887 3.915902 12 H 5.270714 5.706108 5.147428 6.122511 4.138359 13 H 5.481580 6.094404 5.035479 6.260957 4.650786 14 H 5.065014 5.380236 4.653666 6.038081 4.383367 15 C 2.534988 2.717731 3.468936 2.856300 1.521118 16 H 3.456298 3.764649 4.280997 3.742934 2.150479 17 H 2.913004 2.688186 3.824889 3.420223 2.157555 18 H 2.687681 2.849184 3.736484 2.593067 2.160913 19 O 2.313341 3.277314 2.641411 2.451745 1.447278 20 O 3.560307 4.434866 3.790088 3.820833 2.337534 21 H 4.153877 5.111549 3.495140 4.483147 3.922892 22 O 3.115827 3.835619 2.425184 3.848286 2.897542 23 O 4.303452 5.135908 3.554092 4.834777 4.058784 6 7 8 9 10 6 C 0.000000 7 H 1.089480 0.000000 8 H 1.091880 1.751109 0.000000 9 C 1.504424 2.108025 2.152161 0.000000 10 H 2.205299 2.533823 3.198429 1.449568 0.000000 11 C 2.596889 2.711525 3.007202 1.501568 2.404993 12 H 2.833041 2.512677 3.374527 2.135424 2.619964 13 H 3.508573 3.707642 3.964847 2.144751 2.704751 14 H 2.916779 3.067726 2.923470 2.139553 3.356702 15 C 2.517389 2.500454 3.067358 3.738290 3.490550 16 H 2.829060 2.488048 3.605449 3.826963 3.292499 17 H 2.675382 2.478362 2.900905 4.109249 4.174472 18 H 3.468168 3.578553 3.941667 4.609389 4.234556 19 O 2.465291 3.045453 3.315326 2.665735 1.946651 20 O 2.703060 2.920918 3.758582 2.492744 1.181506 21 H 3.814759 4.623074 4.341454 2.673024 2.571563 22 O 2.324794 3.256085 2.586164 1.388758 2.264552 23 O 3.591220 4.387420 3.971178 2.300767 2.676571 11 12 13 14 15 11 C 0.000000 12 H 1.088651 0.000000 13 H 1.086934 1.769783 0.000000 14 H 1.093795 1.770667 1.769570 0.000000 15 C 4.901544 4.817585 5.725900 5.375760 0.000000 16 H 4.806516 4.518760 5.577186 5.423910 1.089236 17 H 5.112406 4.975147 6.058178 5.397066 1.090933 18 H 5.874948 5.846368 6.637938 6.368617 1.089165 19 O 4.064727 4.330488 4.505002 4.789021 2.421061 20 O 3.538931 3.576845 3.855937 4.472534 2.991212 21 H 3.494464 4.309392 3.206412 4.118585 5.327320 22 O 2.456712 3.367123 2.720541 2.783970 4.364707 23 O 2.862354 3.810071 2.546594 3.331236 5.498693 16 17 18 19 20 16 H 0.000000 17 H 1.769550 0.000000 18 H 1.772082 1.770480 0.000000 19 O 2.606835 3.365800 2.749430 0.000000 20 O 2.659717 3.887855 3.537848 1.378272 0.000000 21 H 5.481874 6.027132 5.806356 3.135368 3.182811 22 O 4.693958 4.790774 5.036144 2.860508 3.140904 23 O 5.677141 6.054216 6.109837 3.574934 3.564091 21 22 23 21 H 0.000000 22 O 1.861156 0.000000 23 O 0.964592 1.419157 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.652212 -1.309130 -1.007152 2 1 0 -2.172972 -1.064288 -1.931892 3 1 0 -0.708776 -1.804364 -1.244453 4 1 0 -2.276484 -1.994182 -0.433900 5 6 0 -1.388015 -0.046444 -0.205579 6 6 0 -0.253414 0.798463 -0.842975 7 1 0 -0.462840 1.856574 -0.689652 8 1 0 -0.233791 0.633995 -1.922218 9 6 0 1.088427 0.505603 -0.228981 10 1 0 0.644389 0.512429 1.150886 11 6 0 2.207628 1.493425 -0.391166 12 1 0 1.887579 2.478205 -0.055105 13 1 0 3.078077 1.190929 0.185236 14 1 0 2.496286 1.563785 -1.443836 15 6 0 -2.631494 0.809173 -0.017221 16 1 0 -2.457458 1.546927 0.764996 17 1 0 -2.872541 1.335139 -0.942095 18 1 0 -3.483801 0.192035 0.263837 19 8 0 -0.970806 -0.571603 1.076903 20 8 0 -0.315641 0.381188 1.826959 21 1 0 1.955507 -1.695620 1.015143 22 8 0 1.386597 -0.818193 -0.524456 23 8 0 2.447514 -1.273655 0.300782 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9704119 0.9466017 0.9080236 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 622.5906766268 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 622.5751380998 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.58D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "24-mhp-avtz-17ooh-15-ts56.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998910 0.045787 0.008187 0.004005 Ang= 5.35 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7590 S= 0.5045 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.144277356 A.U. after 17 cycles NFock= 17 Conv=0.45D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7584 S= 0.5042 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7584, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000263320 -0.001370526 -0.001214957 2 1 0.000064816 0.000341071 -0.000780090 3 1 -0.003544498 0.000211151 0.000429188 4 1 -0.000394553 0.000554751 0.000077015 5 6 -0.000903714 -0.000605719 0.003480944 6 6 0.001518074 0.002236502 0.008047197 7 1 0.001495571 0.000192493 0.000274451 8 1 -0.000057403 -0.001857870 -0.000722836 9 6 0.000499431 -0.005640449 -0.005619595 10 1 -0.017601537 -0.000224171 0.007686667 11 6 -0.000269888 -0.000532645 0.001969221 12 1 -0.000130320 -0.000171399 0.000214576 13 1 0.000262018 -0.000005182 -0.000254026 14 1 -0.000231829 -0.000172311 -0.000278195 15 6 -0.000647465 -0.000685832 -0.001276685 16 1 0.000506992 0.000227106 -0.000086826 17 1 -0.000697667 -0.000123851 -0.000185861 18 1 0.000012537 -0.000168909 0.000484317 19 8 -0.004798419 -0.008002717 -0.009029680 20 8 0.021308019 0.010502838 -0.007655162 21 1 -0.000715811 -0.000147966 0.000344904 22 8 0.001567607 0.006260413 0.004048277 23 8 0.003021358 -0.000816778 0.000047157 ------------------------------------------------------------------- Cartesian Forces: Max 0.021308019 RMS 0.004520470 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022003475 RMS 0.003927469 Search for a saddle point. Step number 11 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.20018 -0.00010 0.00251 0.00341 0.00500 Eigenvalues --- 0.01093 0.01550 0.01999 0.03323 0.03624 Eigenvalues --- 0.03781 0.04356 0.04396 0.04472 0.04564 Eigenvalues --- 0.04583 0.05475 0.05637 0.05641 0.06984 Eigenvalues --- 0.07529 0.07859 0.10922 0.12011 0.12029 Eigenvalues --- 0.12258 0.12379 0.13189 0.13974 0.14170 Eigenvalues --- 0.14634 0.15243 0.15484 0.16586 0.17669 Eigenvalues --- 0.18684 0.19656 0.22033 0.23089 0.24791 Eigenvalues --- 0.25957 0.26464 0.27383 0.28255 0.29925 Eigenvalues --- 0.31148 0.31750 0.32092 0.32361 0.32840 Eigenvalues --- 0.33093 0.33168 0.33330 0.33445 0.33569 Eigenvalues --- 0.33801 0.33860 0.34191 0.41850 0.47776 Eigenvalues --- 0.62310 0.69948 1.26490 Eigenvectors required to have negative eigenvalues: R13 R20 A15 R12 D15 1 -0.93157 0.16313 0.08631 -0.08453 0.08370 D12 D18 A11 D29 A18 1 0.07320 0.07104 0.06977 0.06646 -0.06555 RFO step: Lambda0=1.185617833D-03 Lambda=-4.55342177D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09257976 RMS(Int)= 0.00371836 Iteration 2 RMS(Cart)= 0.00454761 RMS(Int)= 0.00006301 Iteration 3 RMS(Cart)= 0.00001453 RMS(Int)= 0.00006211 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006211 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05822 0.00070 0.00000 0.00185 0.00185 2.06008 R2 2.06287 -0.00319 0.00000 -0.00542 -0.00542 2.05745 R3 2.05939 -0.00011 0.00000 -0.00025 -0.00025 2.05914 R4 2.87008 0.00207 0.00000 0.00597 0.00597 2.87605 R5 2.93210 0.00150 0.00000 0.02137 0.02137 2.95347 R6 2.87450 -0.00003 0.00000 0.00025 0.00025 2.87475 R7 2.73496 -0.00882 0.00000 -0.02283 -0.02283 2.71213 R8 2.05882 0.00003 0.00000 -0.00130 -0.00130 2.05752 R9 2.06335 0.00080 0.00000 0.00328 0.00328 2.06664 R10 2.84295 0.00411 0.00000 0.00570 0.00570 2.84865 R11 2.83755 -0.00098 0.00000 0.00660 0.00660 2.84415 R12 2.62437 -0.00573 0.00000 -0.01348 -0.01348 2.61090 R13 2.23272 -0.01845 0.00000 0.04281 0.04281 2.27554 R14 2.05725 -0.00003 0.00000 0.00062 0.00062 2.05787 R15 2.05401 0.00010 0.00000 0.00044 0.00044 2.05444 R16 2.06697 0.00019 0.00000 0.00019 0.00019 2.06717 R17 2.05836 0.00018 0.00000 0.00011 0.00011 2.05847 R18 2.06157 0.00025 0.00000 0.00068 0.00068 2.06224 R19 2.05822 0.00020 0.00000 0.00122 0.00122 2.05945 R20 2.60456 0.00828 0.00000 0.02397 0.02397 2.62853 R21 1.82281 0.00067 0.00000 0.00235 0.00235 1.82517 R22 2.68182 0.00236 0.00000 0.01180 0.01180 2.69362 A1 1.90778 -0.00087 0.00000 -0.00619 -0.00618 1.90160 A2 1.89023 0.00023 0.00000 0.00197 0.00197 1.89220 A3 1.92237 -0.00043 0.00000 -0.00445 -0.00444 1.91793 A4 1.90101 -0.00058 0.00000 -0.00025 -0.00027 1.90074 A5 1.91937 0.00253 0.00000 0.00794 0.00794 1.92731 A6 1.92265 -0.00092 0.00000 0.00085 0.00084 1.92350 A7 1.94240 0.00541 0.00000 0.00508 0.00514 1.94754 A8 1.97229 -0.00599 0.00000 -0.01983 -0.01984 1.95245 A9 1.78867 0.00298 0.00000 0.01459 0.01468 1.80335 A10 1.92021 0.00196 0.00000 0.00964 0.00966 1.92987 A11 1.92924 -0.00826 0.00000 -0.02189 -0.02192 1.90732 A12 1.90713 0.00361 0.00000 0.01188 0.01199 1.91912 A13 1.90761 -0.00021 0.00000 0.02685 0.02686 1.93448 A14 1.91470 -0.00177 0.00000 -0.02299 -0.02315 1.89155 A15 1.95904 0.00416 0.00000 0.00120 0.00094 1.95998 A16 1.86382 0.00115 0.00000 0.01469 0.01487 1.87869 A17 1.87872 -0.00332 0.00000 -0.00088 -0.00103 1.87768 A18 1.93698 -0.00018 0.00000 -0.01675 -0.01704 1.91994 A19 2.08594 -0.00262 0.00000 -0.01799 -0.01799 2.06795 A20 1.86526 0.00644 0.00000 0.01638 0.01630 1.88156 A21 2.03094 -0.00335 0.00000 -0.00625 -0.00621 2.02473 A22 1.92051 -0.00027 0.00000 0.00020 0.00019 1.92070 A23 1.93536 0.00043 0.00000 -0.00417 -0.00417 1.93119 A24 1.92087 -0.00055 0.00000 0.00236 0.00235 1.92323 A25 1.90020 0.00006 0.00000 -0.00030 -0.00030 1.89990 A26 1.89282 0.00034 0.00000 0.00200 0.00200 1.89481 A27 1.89328 0.00000 0.00000 0.00002 0.00002 1.89330 A28 1.91696 -0.00062 0.00000 0.00313 0.00313 1.92009 A29 1.92499 0.00069 0.00000 0.00023 0.00023 1.92522 A30 1.93151 -0.00014 0.00000 -0.00585 -0.00585 1.92565 A31 1.89397 0.00006 0.00000 0.00250 0.00250 1.89646 A32 1.90022 0.00022 0.00000 0.00011 0.00011 1.90033 A33 1.89552 -0.00020 0.00000 0.00000 -0.00001 1.89551 A34 1.94811 -0.02200 0.00000 -0.03731 -0.03731 1.91080 A35 1.72302 -0.00488 0.00000 -0.03028 -0.03028 1.69274 A36 1.92060 0.00105 0.00000 -0.00095 -0.00095 1.91965 A37 1.76169 -0.00083 0.00000 -0.00769 -0.00769 1.75399 D1 -1.28500 -0.00256 0.00000 0.12335 0.12336 -1.16164 D2 0.88578 -0.00030 0.00000 0.12499 0.12502 1.01080 D3 2.93594 0.00292 0.00000 0.13839 0.13836 3.07430 D4 0.81869 -0.00230 0.00000 0.11791 0.11791 0.93660 D5 2.98946 -0.00003 0.00000 0.11955 0.11957 3.10903 D6 -1.24356 0.00319 0.00000 0.13295 0.13291 -1.11065 D7 2.91416 -0.00199 0.00000 0.12318 0.12319 3.03735 D8 -1.19825 0.00027 0.00000 0.12481 0.12485 -1.07340 D9 0.85191 0.00349 0.00000 0.13822 0.13819 0.99010 D10 2.54661 -0.00169 0.00000 -0.11054 -0.11063 2.43598 D11 0.50851 -0.00195 0.00000 -0.13061 -0.13050 0.37801 D12 -1.65351 -0.00336 0.00000 -0.09299 -0.09300 -1.74651 D13 0.34674 0.00066 0.00000 -0.09568 -0.09579 0.25095 D14 -1.69136 0.00041 0.00000 -0.11576 -0.11567 -1.80703 D15 2.42981 -0.00101 0.00000 -0.07814 -0.07816 2.35165 D16 -1.76110 0.00022 0.00000 -0.10264 -0.10273 -1.86383 D17 2.48399 -0.00004 0.00000 -0.12272 -0.12260 2.36138 D18 0.32197 -0.00145 0.00000 -0.08510 -0.08510 0.23687 D19 2.88405 -0.00037 0.00000 0.12248 0.12246 3.00652 D20 -1.31243 -0.00027 0.00000 0.12769 0.12768 -1.18475 D21 0.78549 -0.00016 0.00000 0.12405 0.12404 0.90953 D22 -1.21628 0.00382 0.00000 0.12189 0.12187 -1.09442 D23 0.87042 0.00392 0.00000 0.12710 0.12708 0.99750 D24 2.96834 0.00403 0.00000 0.12347 0.12345 3.09178 D25 0.90480 -0.00285 0.00000 0.10851 0.10855 1.01335 D26 2.99150 -0.00274 0.00000 0.11373 0.11376 3.10526 D27 -1.19377 -0.00264 0.00000 0.11009 0.11013 -1.08364 D28 2.83370 0.00245 0.00000 0.06539 0.06527 2.89897 D29 0.76216 -0.00170 0.00000 0.06149 0.06150 0.82366 D30 -1.35345 -0.00123 0.00000 0.05571 0.05582 -1.29763 D31 -2.80832 0.00038 0.00000 0.04808 0.04810 -2.76022 D32 1.12172 0.00097 0.00000 0.05737 0.05747 1.17919 D33 -0.70842 0.00046 0.00000 0.08151 0.08146 -0.62696 D34 -3.06157 0.00105 0.00000 0.09080 0.09083 -2.97074 D35 1.32532 -0.00021 0.00000 0.08950 0.08941 1.41473 D36 -1.02783 0.00038 0.00000 0.09880 0.09878 -0.92905 D37 0.94161 -0.00168 0.00000 0.07068 0.07063 1.01224 D38 3.04494 -0.00150 0.00000 0.06774 0.06769 3.11263 D39 -1.14333 -0.00159 0.00000 0.06662 0.06657 -1.07676 D40 -3.05949 0.00183 0.00000 0.06932 0.06937 -2.99012 D41 -0.95616 0.00201 0.00000 0.06638 0.06643 -0.88973 D42 1.13876 0.00192 0.00000 0.06526 0.06531 1.20407 D43 -2.87444 -0.00089 0.00000 0.01489 0.01485 -2.85958 D44 1.02707 -0.00050 0.00000 0.03040 0.03044 1.05751 D45 -1.15758 0.01079 0.00000 -0.00880 -0.00880 -1.16637 D46 1.66296 -0.00010 0.00000 -0.04245 -0.04245 1.62050 Item Value Threshold Converged? Maximum Force 0.022003 0.000450 NO RMS Force 0.003927 0.000300 NO Maximum Displacement 0.343136 0.001800 NO RMS Displacement 0.092125 0.001200 NO Predicted change in Energy=-2.725747D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.861812 -1.109763 -1.072864 2 1 0 -2.332476 -0.691423 -1.962743 3 1 0 -1.000900 -1.704139 -1.374415 4 1 0 -2.582014 -1.758677 -0.575315 5 6 0 -1.431785 0.012096 -0.138616 6 6 0 -0.288501 0.874820 -0.764150 7 1 0 -0.443833 1.932405 -0.557131 8 1 0 -0.311319 0.742721 -1.849521 9 6 0 1.069527 0.500417 -0.227536 10 1 0 0.692797 0.396255 1.040214 11 6 0 2.181653 1.510184 -0.321075 12 1 0 1.898700 2.426095 0.195571 13 1 0 3.092011 1.120546 0.127654 14 1 0 2.386618 1.750221 -1.368444 15 6 0 -2.604381 0.892038 0.267489 16 1 0 -2.292728 1.596307 1.037841 17 1 0 -2.971130 1.454954 -0.592474 18 1 0 -3.419028 0.281544 0.656515 19 8 0 -0.924629 -0.687756 1.007156 20 8 0 -0.210194 0.194505 1.810870 21 1 0 1.947167 -1.791459 0.766044 22 8 0 1.366264 -0.771235 -0.678913 23 8 0 2.439525 -1.320145 0.081729 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090146 0.000000 3 H 1.088754 1.773364 0.000000 4 H 1.089650 1.768122 1.772416 0.000000 5 C 1.521942 2.152585 2.158315 2.156240 0.000000 6 C 2.551309 2.840348 2.744261 3.497309 1.562909 7 H 3.395795 3.525223 3.768651 4.265705 2.199725 8 H 2.537502 2.480860 2.586189 3.610630 2.171739 9 C 3.449638 4.000631 3.234512 4.307924 2.550083 10 H 3.641320 4.399213 3.620870 4.240054 2.459892 11 C 4.876362 5.283892 4.644356 5.782959 3.915928 12 H 5.315323 5.681557 5.285014 6.179270 4.126888 13 H 5.563801 6.089176 5.194900 6.401457 4.665222 14 H 5.129915 5.346463 4.838173 6.134226 4.371928 15 C 2.520944 2.748675 3.465132 2.781566 1.521250 16 H 3.458840 3.773432 4.287277 3.733882 2.152905 17 H 2.835337 2.625348 3.804354 3.237149 2.158103 18 H 2.711348 2.997961 3.730276 2.525966 2.157306 19 O 2.320104 3.286692 2.590508 2.529429 1.435198 20 O 3.569997 4.419175 3.791584 3.890287 2.307825 21 H 4.284228 5.193429 3.644213 4.723749 3.935548 22 O 3.269598 3.916027 2.637707 4.071200 2.955437 23 O 4.458569 5.229450 3.755573 5.083293 4.100056 6 7 8 9 10 6 C 0.000000 7 H 1.088793 0.000000 8 H 1.093618 1.761585 0.000000 9 C 1.507439 2.109379 2.143894 0.000000 10 H 2.108957 2.490621 3.078775 1.326636 0.000000 11 C 2.588757 2.669675 3.023252 1.505060 2.304482 12 H 2.848046 2.509532 3.449686 2.138875 2.507563 13 H 3.504791 3.691915 3.954065 2.145033 2.667132 14 H 2.878847 2.950063 2.919821 2.144391 3.240970 15 C 2.535326 2.535810 3.124446 3.727736 3.422614 16 H 2.790097 2.464814 3.604365 3.755917 3.217685 17 H 2.750005 2.572244 3.026886 4.167881 4.148600 18 H 3.488619 3.612487 4.018800 4.580019 4.131282 19 O 2.446186 3.089239 3.253155 2.629235 1.947368 20 O 2.664524 2.946576 3.702598 2.426183 1.204162 21 H 3.801151 4.618964 4.285324 2.647668 2.536672 22 O 2.335596 3.255909 2.544930 1.381627 2.184488 23 O 3.602153 4.393287 3.943638 2.299345 2.629788 11 12 13 14 15 11 C 0.000000 12 H 1.088980 0.000000 13 H 1.087165 1.770046 0.000000 14 H 1.093897 1.772290 1.769853 0.000000 15 C 4.861546 4.757756 5.702688 5.321919 0.000000 16 H 4.676981 4.355001 5.481807 5.264046 1.089295 17 H 5.160221 5.027860 6.114908 5.421695 1.091291 18 H 5.816602 5.752373 6.586141 6.321629 1.089813 19 O 4.030400 4.280879 4.491868 4.748849 2.421657 20 O 3.463687 3.469383 3.820383 4.389957 2.932697 21 H 3.483914 4.256237 3.193428 4.158444 5.307193 22 O 2.449037 3.357250 2.684695 2.806121 4.407740 23 O 2.870456 3.786789 2.526821 3.396020 5.510830 16 17 18 19 20 16 H 0.000000 17 H 1.771479 0.000000 18 H 1.772727 1.771292 0.000000 19 O 2.662627 3.367223 2.698985 0.000000 20 O 2.626704 3.871378 3.411265 1.390957 0.000000 21 H 5.433926 6.047679 5.753728 3.086018 3.112864 22 O 4.684092 4.876102 5.078457 2.845696 3.101112 23 O 5.640396 6.118081 6.100691 3.545964 3.507863 21 22 23 21 H 0.000000 22 O 1.861775 0.000000 23 O 0.965836 1.425401 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.780906 -1.267092 -1.012604 2 1 0 -2.225421 -0.952350 -1.956935 3 1 0 -0.898943 -1.870609 -1.220678 4 1 0 -2.507528 -1.876927 -0.476452 5 6 0 -1.405973 -0.046428 -0.184527 6 6 0 -0.255652 0.772015 -0.855048 7 1 0 -0.437331 1.841664 -0.763865 8 1 0 -0.235651 0.528932 -1.921121 9 6 0 1.087858 0.483830 -0.235128 10 1 0 0.666043 0.502056 1.022530 11 6 0 2.184608 1.502353 -0.393097 12 1 0 1.866389 2.460093 0.015986 13 1 0 3.084377 1.180394 0.125252 14 1 0 2.424180 1.638148 -1.451764 15 6 0 -2.608318 0.845102 0.087025 16 1 0 -2.338140 1.631135 0.791099 17 1 0 -2.952686 1.308925 -0.838824 18 1 0 -3.425940 0.260329 0.508007 19 8 0 -0.929541 -0.614130 1.044506 20 8 0 -0.261325 0.360987 1.777577 21 1 0 1.968376 -1.674783 1.019953 22 8 0 1.423728 -0.820712 -0.542138 23 8 0 2.477460 -1.265606 0.308442 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0035273 0.9411147 0.8996557 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 622.8652795612 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 622.8497350177 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.58D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "24-mhp-avtz-17ooh-15-ts56.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999945 -0.004578 -0.008754 0.003499 Ang= -1.20 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7578 S= 0.5039 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.145819766 A.U. after 16 cycles NFock= 16 Conv=0.67D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7580 S= 0.5040 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7580, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000316977 0.000412365 0.000082555 2 1 -0.000008851 -0.000087392 0.000285880 3 1 -0.000364524 0.000105263 -0.000058840 4 1 -0.000089502 0.000165229 0.000029554 5 6 -0.000246123 0.001606938 -0.002146152 6 6 0.000040044 -0.004359156 -0.001567616 7 1 -0.000533082 -0.000530065 0.000632468 8 1 0.000242289 0.000867793 0.000314440 9 6 0.000609283 0.003949812 -0.002523080 10 1 -0.000026977 0.001096959 0.001757833 11 6 0.000260681 -0.000211284 0.000261964 12 1 0.000025072 -0.000074324 -0.000101066 13 1 -0.000104420 0.000074714 0.000043603 14 1 -0.000244949 -0.000075734 0.000148514 15 6 0.000176891 0.000310612 -0.000001312 16 1 -0.000195164 -0.000037727 -0.000030218 17 1 0.000202541 -0.000102683 0.000187867 18 1 0.000193853 0.000121066 -0.000071446 19 8 0.000802465 0.002006253 0.003183599 20 8 -0.001091873 -0.004197402 -0.000859304 21 1 0.000479198 0.000153592 -0.000173515 22 8 0.001487216 -0.001698076 0.000991210 23 8 -0.001297090 0.000503249 -0.000386938 ------------------------------------------------------------------- Cartesian Forces: Max 0.004359156 RMS 0.001210966 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008587566 RMS 0.001504805 Search for a saddle point. Step number 12 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.19748 0.00053 0.00255 0.00348 0.00529 Eigenvalues --- 0.01100 0.01490 0.01971 0.03247 0.03625 Eigenvalues --- 0.03791 0.04355 0.04393 0.04470 0.04535 Eigenvalues --- 0.04574 0.05075 0.05618 0.05642 0.07011 Eigenvalues --- 0.07525 0.07866 0.10877 0.12013 0.12029 Eigenvalues --- 0.12275 0.12375 0.13187 0.13975 0.14169 Eigenvalues --- 0.14604 0.15155 0.15474 0.16580 0.17606 Eigenvalues --- 0.18510 0.19374 0.22038 0.23082 0.24738 Eigenvalues --- 0.25935 0.26433 0.27384 0.28261 0.29722 Eigenvalues --- 0.31135 0.31648 0.32071 0.32363 0.32840 Eigenvalues --- 0.33093 0.33164 0.33330 0.33425 0.33544 Eigenvalues --- 0.33781 0.33851 0.34187 0.41838 0.47777 Eigenvalues --- 0.61843 0.69614 1.27150 Eigenvectors required to have negative eigenvalues: R13 R20 R12 A15 D29 1 -0.93497 0.16351 -0.08443 0.08411 0.07732 A11 D15 A18 D33 D44 1 0.07054 0.06802 -0.06471 0.05977 -0.05854 RFO step: Lambda0=3.944060651D-05 Lambda=-9.28185903D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06264032 RMS(Int)= 0.00118836 Iteration 2 RMS(Cart)= 0.00216635 RMS(Int)= 0.00005378 Iteration 3 RMS(Cart)= 0.00000232 RMS(Int)= 0.00005376 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005376 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06008 -0.00026 0.00000 -0.00055 -0.00055 2.05953 R2 2.05745 -0.00033 0.00000 -0.00006 -0.00006 2.05738 R3 2.05914 -0.00003 0.00000 -0.00022 -0.00022 2.05892 R4 2.87605 -0.00043 0.00000 -0.00240 -0.00240 2.87366 R5 2.95347 0.00088 0.00000 -0.00363 -0.00363 2.94984 R6 2.87475 -0.00010 0.00000 -0.00001 -0.00001 2.87473 R7 2.71213 0.00368 0.00000 0.00473 0.00473 2.71686 R8 2.05752 -0.00032 0.00000 0.00056 0.00056 2.05808 R9 2.06664 -0.00042 0.00000 -0.00163 -0.00163 2.06501 R10 2.84865 -0.00018 0.00000 -0.00347 -0.00347 2.84518 R11 2.84415 -0.00026 0.00000 -0.00187 -0.00187 2.84228 R12 2.61090 0.00096 0.00000 0.00548 0.00548 2.61638 R13 2.27554 -0.00096 0.00000 0.00761 0.00761 2.28315 R14 2.05787 -0.00012 0.00000 -0.00039 -0.00039 2.05748 R15 2.05444 -0.00010 0.00000 -0.00056 -0.00056 2.05388 R16 2.06717 -0.00020 0.00000 -0.00039 -0.00039 2.06677 R17 2.05847 -0.00010 0.00000 -0.00026 -0.00026 2.05821 R18 2.06224 -0.00027 0.00000 -0.00094 -0.00094 2.06130 R19 2.05945 -0.00024 0.00000 -0.00055 -0.00055 2.05890 R20 2.62853 -0.00202 0.00000 -0.01020 -0.01020 2.61833 R21 1.82517 -0.00044 0.00000 -0.00067 -0.00067 1.82450 R22 2.69362 -0.00117 0.00000 -0.00501 -0.00501 2.68861 A1 1.90160 -0.00007 0.00000 0.00027 0.00027 1.90187 A2 1.89220 -0.00001 0.00000 -0.00025 -0.00025 1.89195 A3 1.91793 -0.00008 0.00000 -0.00056 -0.00056 1.91737 A4 1.90074 0.00002 0.00000 -0.00009 -0.00008 1.90065 A5 1.92731 0.00036 0.00000 0.00239 0.00239 1.92970 A6 1.92350 -0.00023 0.00000 -0.00179 -0.00179 1.92171 A7 1.94754 -0.00072 0.00000 0.00228 0.00228 1.94982 A8 1.95245 0.00063 0.00000 -0.00101 -0.00101 1.95144 A9 1.80335 -0.00090 0.00000 -0.00431 -0.00431 1.79903 A10 1.92987 -0.00089 0.00000 -0.00068 -0.00068 1.92919 A11 1.90732 0.00291 0.00000 0.00183 0.00183 1.90915 A12 1.91912 -0.00094 0.00000 0.00183 0.00182 1.92095 A13 1.93448 -0.00278 0.00000 -0.02000 -0.01990 1.91458 A14 1.89155 -0.00130 0.00000 0.01212 0.01187 1.90342 A15 1.95998 0.00718 0.00000 0.01858 0.01842 1.97840 A16 1.87869 0.00091 0.00000 -0.00486 -0.00479 1.87391 A17 1.87768 -0.00232 0.00000 -0.01274 -0.01264 1.86504 A18 1.91994 -0.00194 0.00000 0.00587 0.00552 1.92546 A19 2.06795 -0.00050 0.00000 0.00175 0.00175 2.06970 A20 1.88156 0.00121 0.00000 0.00086 0.00086 1.88242 A21 2.02473 -0.00052 0.00000 -0.00069 -0.00070 2.02403 A22 1.92070 0.00003 0.00000 -0.00024 -0.00024 1.92046 A23 1.93119 0.00008 0.00000 0.00159 0.00159 1.93279 A24 1.92323 -0.00028 0.00000 -0.00206 -0.00206 1.92117 A25 1.89990 -0.00002 0.00000 0.00038 0.00038 1.90028 A26 1.89481 0.00003 0.00000 -0.00036 -0.00036 1.89445 A27 1.89330 0.00016 0.00000 0.00069 0.00069 1.89399 A28 1.92009 0.00026 0.00000 0.00011 0.00011 1.92020 A29 1.92522 -0.00015 0.00000 -0.00128 -0.00128 1.92394 A30 1.92565 -0.00004 0.00000 0.00123 0.00123 1.92688 A31 1.89646 -0.00006 0.00000 -0.00027 -0.00027 1.89619 A32 1.90033 -0.00010 0.00000 -0.00023 -0.00023 1.90010 A33 1.89551 0.00008 0.00000 0.00043 0.00043 1.89594 A34 1.91080 0.00859 0.00000 0.00949 0.00949 1.92029 A35 1.69274 0.00416 0.00000 0.01916 0.01916 1.71190 A36 1.91965 -0.00061 0.00000 -0.00139 -0.00139 1.91825 A37 1.75399 0.00054 0.00000 0.00418 0.00418 1.75817 D1 -1.16164 0.00116 0.00000 -0.03906 -0.03906 -1.20069 D2 1.01080 -0.00008 0.00000 -0.03898 -0.03899 0.97181 D3 3.07430 -0.00141 0.00000 -0.03983 -0.03983 3.03447 D4 0.93660 0.00125 0.00000 -0.03756 -0.03756 0.89904 D5 3.10903 0.00002 0.00000 -0.03749 -0.03749 3.07154 D6 -1.11065 -0.00131 0.00000 -0.03833 -0.03833 -1.14899 D7 3.03735 0.00136 0.00000 -0.03729 -0.03729 3.00006 D8 -1.07340 0.00012 0.00000 -0.03722 -0.03722 -1.11062 D9 0.99010 -0.00121 0.00000 -0.03806 -0.03806 0.95204 D10 2.43598 -0.00083 0.00000 -0.06134 -0.06134 2.37464 D11 0.37801 0.00045 0.00000 -0.05123 -0.05114 0.32687 D12 -1.74651 -0.00084 0.00000 -0.07892 -0.07902 -1.82553 D13 0.25095 -0.00046 0.00000 -0.06120 -0.06119 0.18976 D14 -1.80703 0.00082 0.00000 -0.05108 -0.05099 -1.85802 D15 2.35165 -0.00047 0.00000 -0.07878 -0.07887 2.27277 D16 -1.86383 -0.00062 0.00000 -0.06423 -0.06422 -1.92805 D17 2.36138 0.00066 0.00000 -0.05411 -0.05402 2.30736 D18 0.23687 -0.00063 0.00000 -0.08181 -0.08190 0.15497 D19 3.00652 -0.00008 0.00000 -0.04359 -0.04359 2.96293 D20 -1.18475 -0.00008 0.00000 -0.04466 -0.04466 -1.22941 D21 0.90953 -0.00009 0.00000 -0.04416 -0.04416 0.86537 D22 -1.09442 -0.00122 0.00000 -0.04187 -0.04187 -1.13629 D23 0.99750 -0.00122 0.00000 -0.04295 -0.04295 0.95455 D24 3.09178 -0.00124 0.00000 -0.04244 -0.04244 3.04934 D25 1.01335 0.00123 0.00000 -0.03883 -0.03883 0.97451 D26 3.10526 0.00123 0.00000 -0.03991 -0.03991 3.06536 D27 -1.08364 0.00121 0.00000 -0.03940 -0.03940 -1.12304 D28 2.89897 0.00192 0.00000 0.03998 0.03998 2.93896 D29 0.82366 0.00188 0.00000 0.03879 0.03879 0.86245 D30 -1.29763 0.00171 0.00000 0.03730 0.03729 -1.26034 D31 -2.76022 0.00062 0.00000 0.03700 0.03706 -2.72316 D32 1.17919 0.00058 0.00000 0.03541 0.03546 1.21465 D33 -0.62696 0.00010 0.00000 0.01499 0.01498 -0.61198 D34 -2.97074 0.00006 0.00000 0.01339 0.01339 -2.95736 D35 1.41473 -0.00118 0.00000 0.00510 0.00505 1.41978 D36 -0.92905 -0.00122 0.00000 0.00351 0.00346 -0.92559 D37 1.01224 -0.00046 0.00000 -0.02750 -0.02750 0.98474 D38 3.11263 -0.00042 0.00000 -0.02616 -0.02616 3.08647 D39 -1.07676 -0.00034 0.00000 -0.02560 -0.02560 -1.10237 D40 -2.99012 0.00033 0.00000 -0.02497 -0.02497 -3.01509 D41 -0.88973 0.00038 0.00000 -0.02363 -0.02363 -0.91336 D42 1.20407 0.00045 0.00000 -0.02308 -0.02308 1.18099 D43 -2.85958 -0.00035 0.00000 -0.01726 -0.01726 -2.87685 D44 1.05751 -0.00037 0.00000 -0.02005 -0.02005 1.03746 D45 -1.16637 0.00037 0.00000 0.04463 0.04463 -1.12174 D46 1.62050 -0.00006 0.00000 -0.00767 -0.00767 1.61283 Item Value Threshold Converged? Maximum Force 0.008588 0.000450 NO RMS Force 0.001505 0.000300 NO Maximum Displacement 0.187010 0.001800 NO RMS Displacement 0.062781 0.001200 NO Predicted change in Energy=-4.832788D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.922110 -1.101778 -1.089970 2 1 0 -2.431438 -0.660062 -1.946276 3 1 0 -1.085037 -1.699986 -1.446015 4 1 0 -2.624661 -1.752144 -0.569847 5 6 0 -1.435575 -0.004730 -0.156043 6 6 0 -0.278201 0.825877 -0.794212 7 1 0 -0.445972 1.886987 -0.615286 8 1 0 -0.283602 0.672687 -1.876165 9 6 0 1.076600 0.496137 -0.226212 10 1 0 0.679358 0.381696 1.037158 11 6 0 2.164888 1.530629 -0.313892 12 1 0 1.838644 2.456115 0.157773 13 1 0 3.067535 1.182647 0.181505 14 1 0 2.401620 1.738628 -1.361198 15 6 0 -2.570101 0.909409 0.281426 16 1 0 -2.232251 1.566088 1.081987 17 1 0 -2.903931 1.523605 -0.555921 18 1 0 -3.414429 0.321790 0.640410 19 8 0 -0.930399 -0.738503 0.972386 20 8 0 -0.212316 0.105445 1.804183 21 1 0 2.024510 -1.739106 0.825009 22 8 0 1.415643 -0.777841 -0.649234 23 8 0 2.500757 -1.273078 0.126319 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089857 0.000000 3 H 1.088720 1.773273 0.000000 4 H 1.089533 1.767635 1.772239 0.000000 5 C 1.520675 2.150846 2.158888 2.153744 0.000000 6 C 2.550640 2.858618 2.730534 3.493194 1.560988 7 H 3.367050 3.493003 3.736962 4.241700 2.183760 8 H 2.539988 2.528703 2.541044 3.614807 2.178246 9 C 3.505948 4.074524 3.314144 4.344212 2.562579 10 H 3.673282 4.434319 3.689531 4.248797 2.458860 11 C 4.922948 5.346963 4.720232 5.812219 3.917343 12 H 5.325292 5.689568 5.328529 6.177375 4.107888 13 H 5.633098 6.177518 5.310579 6.448148 4.669239 14 H 5.180358 5.427198 4.897759 6.170512 4.383578 15 C 2.519026 2.728575 3.463872 2.794907 1.521243 16 H 3.454141 3.763748 4.286506 3.727359 2.152877 17 H 2.853387 2.631490 3.806860 3.287661 2.156799 18 H 2.692170 2.936197 3.723818 2.527777 2.157966 19 O 2.317061 3.282965 2.607110 2.505289 1.437699 20 O 3.571681 4.424528 3.819032 3.860837 2.313220 21 H 4.432735 5.357222 3.850761 4.853925 3.992832 22 O 3.382274 4.061554 2.781836 4.156877 2.995059 23 O 4.590257 5.384978 3.938579 5.194619 4.145256 6 7 8 9 10 6 C 0.000000 7 H 1.089089 0.000000 8 H 1.092757 1.758039 0.000000 9 C 1.505602 2.098587 2.145615 0.000000 10 H 2.113796 2.502567 3.082112 1.329286 0.000000 11 C 2.587676 2.652248 3.028508 1.504072 2.313479 12 H 2.836368 2.478104 3.438233 2.137678 2.533866 13 H 3.503320 3.670926 3.965372 2.145076 2.660273 14 H 2.887218 2.947402 2.934593 2.141882 3.249548 15 C 2.533137 2.504331 3.152668 3.704985 3.377661 16 H 2.808264 2.484855 3.653226 3.715464 3.143606 17 H 2.727282 2.485384 3.055034 4.124200 4.084338 18 H 3.485423 3.583065 4.032166 4.577201 4.113404 19 O 2.448166 3.106215 3.244079 2.643675 1.962233 20 O 2.697225 3.013689 3.724487 2.436482 1.208190 21 H 3.808345 4.618038 4.294236 2.645734 2.520366 22 O 2.337100 3.250856 2.548886 1.384527 2.174985 23 O 3.602166 4.383971 3.943171 2.298396 2.624005 11 12 13 14 15 11 C 0.000000 12 H 1.088773 0.000000 13 H 1.086867 1.769874 0.000000 14 H 1.093689 1.771723 1.769884 0.000000 15 C 4.812529 4.673823 5.645138 5.301304 0.000000 16 H 4.613520 4.268314 5.389399 5.241344 1.089159 17 H 5.074599 4.885792 6.026480 5.370622 1.090793 18 H 5.787985 5.690612 6.554962 6.311917 1.089521 19 O 4.047749 4.305436 4.505528 4.762788 2.425215 20 O 3.488337 3.527428 3.814560 4.418098 2.919640 21 H 3.465251 4.252014 3.168380 4.125087 5.331094 22 O 2.450072 3.359860 2.694881 2.794934 4.427086 23 O 2.857861 3.787646 2.520886 3.360492 5.522763 16 17 18 19 20 16 H 0.000000 17 H 1.770791 0.000000 18 H 1.772234 1.770925 0.000000 19 O 2.649146 3.368633 2.721183 0.000000 20 O 2.595223 3.850463 3.413898 1.385560 0.000000 21 H 5.395402 6.069743 5.819230 3.123206 3.060154 22 O 4.668860 4.895312 5.118786 2.852211 3.074036 23 O 5.601387 6.123524 6.147953 3.574134 3.475100 21 22 23 21 H 0.000000 22 O 1.862294 0.000000 23 O 0.965484 1.422750 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.873697 -1.143030 -1.111378 2 1 0 -2.366937 -0.721301 -1.986962 3 1 0 -1.023154 -1.739425 -1.437262 4 1 0 -2.582229 -1.790795 -0.596146 5 6 0 -1.419041 -0.025153 -0.186126 6 6 0 -0.254717 0.805064 -0.812043 7 1 0 -0.436251 1.867514 -0.655964 8 1 0 -0.233523 0.632825 -1.890933 9 6 0 1.089429 0.498253 -0.207082 10 1 0 0.663926 0.402278 1.048600 11 6 0 2.170013 1.541338 -0.287973 12 1 0 1.824471 2.471833 0.159471 13 1 0 3.064003 1.210715 0.234284 14 1 0 2.429174 1.733127 -1.333060 15 6 0 -2.571713 0.885716 0.208645 16 1 0 -2.258586 1.559553 1.004988 17 1 0 -2.891520 1.481891 -0.647000 18 1 0 -3.418796 0.296504 0.558410 19 8 0 -0.933634 -0.734134 0.966568 20 8 0 -0.242823 0.131097 1.799594 21 1 0 2.032882 -1.709048 0.905405 22 8 0 1.449802 -0.779687 -0.599404 23 8 0 2.521016 -1.250875 0.209731 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0136231 0.9290466 0.8917118 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 621.8043437734 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 621.7888591940 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.60D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "24-mhp-avtz-17ooh-15-ts56.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998939 -0.045768 -0.004602 0.002023 Ang= -5.28 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7581 S= 0.5040 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.146260836 A.U. after 15 cycles NFock= 15 Conv=0.84D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7580 S= 0.5040 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7580, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000197640 0.000304113 -0.000188553 2 1 0.000158600 -0.000009286 -0.000077172 3 1 -0.000082920 -0.000118743 0.000122832 4 1 -0.000168442 0.000161572 -0.000055116 5 6 0.000355637 -0.000647554 -0.000571211 6 6 -0.000369474 0.000669498 0.000035931 7 1 -0.000154299 -0.000025939 -0.000297804 8 1 0.000179865 -0.000217211 0.000038313 9 6 -0.000079876 0.000017415 -0.000288035 10 1 0.000031736 -0.000080030 0.000378253 11 6 0.000049378 0.000056603 0.000017825 12 1 0.000038835 -0.000031615 0.000052958 13 1 0.000004624 -0.000024045 -0.000069917 14 1 -0.000055527 0.000059824 0.000019566 15 6 0.000155681 0.000037857 0.000351157 16 1 0.000016788 0.000126103 -0.000125042 17 1 -0.000108120 -0.000152043 -0.000030403 18 1 0.000091132 0.000015612 0.000158629 19 8 0.000420795 0.000452970 0.000579619 20 8 -0.000429970 -0.000504702 -0.000165080 21 1 0.000054897 -0.000008352 -0.000026296 22 8 0.000248743 -0.000111772 0.000192460 23 8 -0.000160442 0.000029725 -0.000052915 ------------------------------------------------------------------- Cartesian Forces: Max 0.000669498 RMS 0.000234305 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001610232 RMS 0.000253041 Search for a saddle point. Step number 13 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.19933 0.00129 0.00249 0.00333 0.00386 Eigenvalues --- 0.01074 0.01486 0.01961 0.03246 0.03628 Eigenvalues --- 0.03792 0.04356 0.04394 0.04471 0.04538 Eigenvalues --- 0.04573 0.05084 0.05618 0.05642 0.07066 Eigenvalues --- 0.07538 0.07872 0.10879 0.12013 0.12028 Eigenvalues --- 0.12280 0.12375 0.13187 0.13975 0.14169 Eigenvalues --- 0.14604 0.15151 0.15474 0.16579 0.17610 Eigenvalues --- 0.18512 0.19367 0.22038 0.23091 0.24745 Eigenvalues --- 0.25942 0.26445 0.27385 0.28259 0.29704 Eigenvalues --- 0.31133 0.31633 0.32069 0.32363 0.32840 Eigenvalues --- 0.33093 0.33164 0.33329 0.33423 0.33542 Eigenvalues --- 0.33780 0.33851 0.34186 0.41836 0.47777 Eigenvalues --- 0.61835 0.69553 1.27824 Eigenvectors required to have negative eigenvalues: R13 R20 A15 R12 D29 1 -0.93544 0.16450 0.08509 -0.08449 0.08024 A11 D33 A18 D15 D44 1 0.06993 0.06680 -0.06574 0.06218 -0.05844 RFO step: Lambda0=1.369267906D-06 Lambda=-2.93849401D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05886748 RMS(Int)= 0.00125418 Iteration 2 RMS(Cart)= 0.00200302 RMS(Int)= 0.00000708 Iteration 3 RMS(Cart)= 0.00000187 RMS(Int)= 0.00000696 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000696 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05953 -0.00002 0.00000 -0.00027 -0.00027 2.05926 R2 2.05738 -0.00004 0.00000 0.00067 0.00067 2.05805 R3 2.05892 -0.00001 0.00000 -0.00017 -0.00017 2.05875 R4 2.87366 -0.00003 0.00000 -0.00121 -0.00121 2.87245 R5 2.94984 0.00020 0.00000 0.00440 0.00440 2.95424 R6 2.87473 0.00000 0.00000 0.00051 0.00051 2.87525 R7 2.71686 0.00070 0.00000 -0.00216 -0.00216 2.71470 R8 2.05808 -0.00005 0.00000 -0.00049 -0.00049 2.05759 R9 2.06501 -0.00001 0.00000 -0.00025 -0.00025 2.06476 R10 2.84518 0.00003 0.00000 0.00042 0.00042 2.84560 R11 2.84228 0.00007 0.00000 0.00004 0.00004 2.84233 R12 2.61638 0.00008 0.00000 0.00199 0.00199 2.61836 R13 2.28315 -0.00023 0.00000 -0.00366 -0.00366 2.27949 R14 2.05748 -0.00001 0.00000 0.00018 0.00018 2.05766 R15 2.05388 -0.00002 0.00000 -0.00005 -0.00005 2.05383 R16 2.06677 -0.00002 0.00000 0.00004 0.00004 2.06681 R17 2.05821 -0.00001 0.00000 -0.00055 -0.00055 2.05767 R18 2.06130 -0.00003 0.00000 -0.00015 -0.00015 2.06115 R19 2.05890 -0.00003 0.00000 -0.00011 -0.00011 2.05879 R20 2.61833 -0.00043 0.00000 -0.00077 -0.00077 2.61756 R21 1.82450 -0.00004 0.00000 0.00016 0.00016 1.82466 R22 2.68861 -0.00013 0.00000 -0.00094 -0.00094 2.68766 A1 1.90187 -0.00003 0.00000 -0.00164 -0.00164 1.90023 A2 1.89195 -0.00001 0.00000 0.00086 0.00085 1.89281 A3 1.91737 0.00000 0.00000 -0.00022 -0.00022 1.91715 A4 1.90065 0.00000 0.00000 0.00064 0.00064 1.90130 A5 1.92970 0.00009 0.00000 -0.00323 -0.00323 1.92647 A6 1.92171 -0.00005 0.00000 0.00363 0.00363 1.92533 A7 1.94982 -0.00014 0.00000 -0.00262 -0.00262 1.94720 A8 1.95144 0.00015 0.00000 -0.00042 -0.00042 1.95102 A9 1.79903 -0.00001 0.00000 0.00207 0.00207 1.80111 A10 1.92919 -0.00021 0.00000 0.00111 0.00111 1.93030 A11 1.90915 0.00061 0.00000 0.00055 0.00055 1.90969 A12 1.92095 -0.00037 0.00000 -0.00064 -0.00064 1.92031 A13 1.91458 -0.00014 0.00000 0.00131 0.00128 1.91586 A14 1.90342 -0.00012 0.00000 0.00057 0.00054 1.90396 A15 1.97840 0.00048 0.00000 0.00063 0.00061 1.97900 A16 1.87391 0.00005 0.00000 0.00062 0.00065 1.87455 A17 1.86504 -0.00002 0.00000 0.00915 0.00914 1.87419 A18 1.92546 -0.00027 0.00000 -0.01210 -0.01209 1.91336 A19 2.06970 -0.00014 0.00000 0.00121 0.00120 2.07090 A20 1.88242 0.00016 0.00000 -0.00536 -0.00536 1.87706 A21 2.02403 -0.00003 0.00000 0.00016 0.00015 2.02419 A22 1.92046 0.00001 0.00000 0.00022 0.00022 1.92068 A23 1.93279 0.00000 0.00000 -0.00088 -0.00088 1.93191 A24 1.92117 0.00001 0.00000 0.00058 0.00058 1.92174 A25 1.90028 0.00000 0.00000 0.00005 0.00005 1.90032 A26 1.89445 -0.00001 0.00000 -0.00075 -0.00075 1.89371 A27 1.89399 0.00000 0.00000 0.00078 0.00078 1.89477 A28 1.92020 0.00005 0.00000 0.00427 0.00427 1.92448 A29 1.92394 -0.00002 0.00000 -0.00162 -0.00162 1.92232 A30 1.92688 -0.00002 0.00000 -0.00232 -0.00232 1.92456 A31 1.89619 -0.00001 0.00000 0.00046 0.00046 1.89666 A32 1.90010 -0.00002 0.00000 -0.00120 -0.00120 1.89890 A33 1.89594 0.00001 0.00000 0.00040 0.00039 1.89634 A34 1.92029 0.00161 0.00000 -0.00095 -0.00095 1.91934 A35 1.71190 0.00053 0.00000 0.00032 0.00032 1.71223 A36 1.91825 0.00007 0.00000 -0.00001 -0.00001 1.91824 A37 1.75817 0.00007 0.00000 0.00094 0.00094 1.75911 D1 -1.20069 0.00041 0.00000 0.06952 0.06952 -1.13118 D2 0.97181 0.00014 0.00000 0.06868 0.06868 1.04049 D3 3.03447 -0.00023 0.00000 0.06892 0.06892 3.10340 D4 0.89904 0.00043 0.00000 0.06528 0.06528 0.96432 D5 3.07154 0.00016 0.00000 0.06444 0.06444 3.13598 D6 -1.14899 -0.00021 0.00000 0.06469 0.06469 -1.08430 D7 3.00006 0.00046 0.00000 0.06635 0.06635 3.06641 D8 -1.11062 0.00018 0.00000 0.06551 0.06551 -1.04511 D9 0.95204 -0.00019 0.00000 0.06576 0.06576 1.01780 D10 2.37464 -0.00031 0.00000 -0.09259 -0.09259 2.28206 D11 0.32687 -0.00021 0.00000 -0.09442 -0.09442 0.23245 D12 -1.82553 -0.00011 0.00000 -0.07964 -0.07964 -1.90517 D13 0.18976 -0.00024 0.00000 -0.09094 -0.09094 0.09882 D14 -1.85802 -0.00014 0.00000 -0.09277 -0.09277 -1.95079 D15 2.27277 -0.00004 0.00000 -0.07799 -0.07799 2.19478 D16 -1.92805 -0.00004 0.00000 -0.09121 -0.09121 -2.01926 D17 2.30736 0.00006 0.00000 -0.09304 -0.09305 2.21431 D18 0.15497 0.00016 0.00000 -0.07827 -0.07826 0.07670 D19 2.96293 0.00014 0.00000 0.05977 0.05977 3.02270 D20 -1.22941 0.00016 0.00000 0.06203 0.06203 -1.16738 D21 0.86537 0.00014 0.00000 0.06000 0.06000 0.92538 D22 -1.13629 -0.00009 0.00000 0.05688 0.05688 -1.07941 D23 0.95455 -0.00008 0.00000 0.05913 0.05913 1.01369 D24 3.04934 -0.00010 0.00000 0.05710 0.05711 3.10645 D25 0.97451 0.00029 0.00000 0.05787 0.05787 1.03238 D26 3.06536 0.00030 0.00000 0.06012 0.06012 3.12548 D27 -1.12304 0.00029 0.00000 0.05809 0.05810 -1.06495 D28 2.93896 0.00039 0.00000 0.04615 0.04615 2.98510 D29 0.86245 0.00028 0.00000 0.04782 0.04782 0.91027 D30 -1.26034 0.00038 0.00000 0.04650 0.04650 -1.21384 D31 -2.72316 -0.00001 0.00000 0.04571 0.04572 -2.67745 D32 1.21465 0.00000 0.00000 0.05007 0.05007 1.26472 D33 -0.61198 0.00010 0.00000 0.05401 0.05403 -0.55795 D34 -2.95736 0.00011 0.00000 0.05836 0.05838 -2.89898 D35 1.41978 0.00000 0.00000 0.05359 0.05356 1.47335 D36 -0.92559 0.00001 0.00000 0.05794 0.05792 -0.86768 D37 0.98474 0.00004 0.00000 0.03836 0.03836 1.02311 D38 3.08647 0.00004 0.00000 0.03800 0.03800 3.12447 D39 -1.10237 0.00004 0.00000 0.03878 0.03879 -1.06358 D40 -3.01509 0.00010 0.00000 0.03134 0.03134 -2.98375 D41 -0.91336 0.00010 0.00000 0.03098 0.03098 -0.88238 D42 1.18099 0.00011 0.00000 0.03177 0.03176 1.21275 D43 -2.87685 -0.00006 0.00000 0.00230 0.00230 -2.87455 D44 1.03746 0.00001 0.00000 0.00588 0.00588 1.04333 D45 -1.12174 -0.00046 0.00000 0.00948 0.00948 -1.11226 D46 1.61283 0.00004 0.00000 -0.01440 -0.01440 1.59843 Item Value Threshold Converged? Maximum Force 0.001610 0.000450 NO RMS Force 0.000253 0.000300 YES Maximum Displacement 0.189438 0.001800 NO RMS Displacement 0.059045 0.001200 NO Predicted change in Energy=-1.716515D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.968647 -1.090855 -1.107145 2 1 0 -2.424778 -0.624190 -1.979867 3 1 0 -1.162247 -1.743864 -1.437870 4 1 0 -2.724907 -1.690859 -0.602213 5 6 0 -1.432518 -0.020336 -0.170626 6 6 0 -0.268481 0.788964 -0.829421 7 1 0 -0.451333 1.856257 -0.715376 8 1 0 -0.245262 0.573980 -1.900433 9 6 0 1.079532 0.496413 -0.225451 10 1 0 0.669194 0.365459 1.029798 11 6 0 2.144744 1.556264 -0.291339 12 1 0 1.799063 2.463987 0.200771 13 1 0 3.054902 1.216750 0.196067 14 1 0 2.375597 1.793041 -1.333859 15 6 0 -2.533117 0.916185 0.305415 16 1 0 -2.148173 1.595512 1.064343 17 1 0 -2.912540 1.505308 -0.530428 18 1 0 -3.357065 0.344608 0.731258 19 8 0 -0.919824 -0.779513 0.935942 20 8 0 -0.211819 0.049261 1.790645 21 1 0 2.048010 -1.708701 0.855969 22 8 0 1.457296 -0.770367 -0.640651 23 8 0 2.531905 -1.242792 0.162360 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089714 0.000000 3 H 1.089074 1.772404 0.000000 4 H 1.089445 1.767990 1.772862 0.000000 5 C 1.520036 2.150017 2.156271 2.155732 0.000000 6 C 2.549787 2.823145 2.753951 3.497881 1.563316 7 H 3.337842 3.412630 3.740089 4.214733 2.186568 8 H 2.524091 2.488415 2.535197 3.600487 2.180601 9 C 3.547986 4.076018 3.393284 4.404528 2.565235 10 H 3.693992 4.428335 3.727305 4.290900 2.450928 11 C 4.959109 5.337232 4.810569 5.861224 3.911144 12 H 5.342582 5.668584 5.400047 6.194661 4.093032 13 H 5.679740 6.176621 5.405491 6.519021 4.669238 14 H 5.219264 5.413311 5.003684 6.219968 4.375293 15 C 2.518364 2.758080 3.463263 2.767174 1.521515 16 H 3.458924 3.777672 4.287722 3.729647 2.155987 17 H 2.821984 2.621745 3.800539 3.202474 2.155809 18 H 2.714402 3.026206 3.726132 2.514138 2.156493 19 O 2.317578 3.284959 2.573660 2.540629 1.436557 20 O 3.575401 4.423515 3.813387 3.881932 2.311176 21 H 4.513213 5.405920 3.945717 4.990727 4.002318 22 O 3.472379 4.109181 2.906073 4.282477 3.022333 23 O 4.678643 5.435119 4.056916 5.330986 4.161962 6 7 8 9 10 6 C 0.000000 7 H 1.088832 0.000000 8 H 1.092623 1.758141 0.000000 9 C 1.505824 2.105410 2.136975 0.000000 10 H 2.124920 2.554152 3.076681 1.327093 0.000000 11 C 2.588810 2.647531 3.044043 1.504095 2.310989 12 H 2.853373 2.504584 3.488044 2.137928 2.523432 13 H 3.504212 3.678774 3.962266 2.144446 2.666722 14 H 2.872939 2.894486 2.945509 2.142334 3.246025 15 C 2.536260 2.501914 3.196428 3.675495 3.329088 16 H 2.787491 2.472783 3.668037 3.645500 3.074375 17 H 2.755647 2.492972 3.139849 4.128864 4.069690 18 H 3.488914 3.580658 4.081878 4.541116 4.037366 19 O 2.449668 3.145412 3.214343 2.640880 1.960803 20 O 2.723071 3.098829 3.728338 2.435606 1.206256 21 H 3.800658 4.628689 4.250586 2.640066 2.496696 22 O 2.333549 3.247707 2.508590 1.385578 2.168319 23 O 3.599142 4.390243 3.907484 2.298830 2.609332 11 12 13 14 15 11 C 0.000000 12 H 1.088866 0.000000 13 H 1.086840 1.769959 0.000000 14 H 1.093711 1.771341 1.770378 0.000000 15 C 4.759013 4.601567 5.597164 5.248959 0.000000 16 H 4.502061 4.132877 5.288606 5.123953 1.088871 17 H 5.063189 4.863426 6.018423 5.356555 1.090716 18 H 5.725707 5.599896 6.493103 6.263073 1.089465 19 O 4.043965 4.295709 4.508983 4.757082 2.423979 20 O 3.486991 3.521682 3.818007 4.415656 2.888925 21 H 3.462032 4.231144 3.163474 4.143049 5.308471 22 O 2.451084 3.359440 2.683481 2.809781 4.434287 23 O 2.861896 3.778722 2.514758 3.388124 5.507821 16 17 18 19 20 16 H 0.000000 17 H 1.770788 0.000000 18 H 1.771194 1.771067 0.000000 19 O 2.676953 3.367724 2.691782 0.000000 20 O 2.582222 3.847252 3.331982 1.385155 0.000000 21 H 5.345016 6.071162 5.783293 3.110920 3.011790 22 O 4.637219 4.928114 5.128682 2.852443 3.060872 23 O 5.547312 6.137914 6.125639 3.567561 3.442199 21 22 23 21 H 0.000000 22 O 1.862602 0.000000 23 O 0.965567 1.422251 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.949237 -1.062468 -1.151720 2 1 0 -2.395164 -0.574966 -2.018304 3 1 0 -1.138855 -1.707404 -1.488502 4 1 0 -2.711258 -1.674369 -0.670273 5 6 0 -1.424407 -0.014766 -0.183535 6 6 0 -0.252872 0.810037 -0.808966 7 1 0 -0.437288 1.874298 -0.671504 8 1 0 -0.216998 0.620815 -1.884481 9 6 0 1.088001 0.502993 -0.196358 10 1 0 0.662940 0.341980 1.050468 11 6 0 2.153682 1.564052 -0.224246 12 1 0 1.802031 2.459727 0.285399 13 1 0 3.058112 1.212883 0.265556 14 1 0 2.396742 1.825764 -1.257993 15 6 0 -2.530741 0.910132 0.301849 16 1 0 -2.154908 1.571027 1.081340 17 1 0 -2.900425 1.519167 -0.524027 18 1 0 -3.359520 0.328551 0.704121 19 8 0 -0.924611 -0.800311 0.910458 20 8 0 -0.226901 0.007670 1.793081 21 1 0 2.044164 -1.727498 0.843165 22 8 0 1.470906 -0.753482 -0.637359 23 8 0 2.536089 -1.245109 0.166683 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0171475 0.9257129 0.8890040 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 621.5064282202 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 621.4909708134 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.62D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "24-mhp-avtz-17ooh-15-ts56.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999699 -0.024093 -0.004135 0.002204 Ang= -2.81 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7580 S= 0.5040 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.146418945 A.U. after 15 cycles NFock= 15 Conv=0.39D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7579 S= 0.5039 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7579, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000052587 0.000030314 -0.000010536 2 1 -0.000025711 -0.000007219 0.000022179 3 1 -0.000048199 0.000013537 -0.000027469 4 1 0.000003973 0.000012506 -0.000000451 5 6 0.000012483 -0.000156800 -0.000118973 6 6 0.000023108 0.000092846 -0.000066410 7 1 -0.000010463 -0.000014002 -0.000067603 8 1 0.000040279 -0.000007234 0.000015206 9 6 0.000146575 0.000056897 -0.000451978 10 1 0.000109173 -0.000002138 0.000338256 11 6 0.000036294 0.000076283 -0.000072165 12 1 -0.000001199 -0.000004944 -0.000010467 13 1 -0.000015208 0.000001541 0.000007562 14 1 0.000015982 0.000002688 0.000019166 15 6 0.000039517 0.000023881 0.000078631 16 1 -0.000009939 -0.000011704 -0.000007376 17 1 0.000012390 -0.000009379 0.000009310 18 1 0.000000598 0.000002455 -0.000014118 19 8 0.000091421 0.000150419 0.000210645 20 8 -0.000415379 -0.000250045 0.000131571 21 1 0.000023747 -0.000019373 -0.000019874 22 8 0.000040296 -0.000017342 0.000014151 23 8 -0.000017152 0.000036815 0.000020744 ------------------------------------------------------------------- Cartesian Forces: Max 0.000451978 RMS 0.000106242 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001425606 RMS 0.000271574 Search for a saddle point. Step number 14 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.19917 0.00128 0.00251 0.00337 0.00386 Eigenvalues --- 0.01055 0.01487 0.01957 0.03243 0.03622 Eigenvalues --- 0.03794 0.04356 0.04393 0.04470 0.04534 Eigenvalues --- 0.04573 0.05025 0.05617 0.05642 0.07068 Eigenvalues --- 0.07539 0.07874 0.10879 0.12013 0.12028 Eigenvalues --- 0.12281 0.12374 0.13188 0.13975 0.14170 Eigenvalues --- 0.14599 0.15144 0.15473 0.16569 0.17642 Eigenvalues --- 0.18528 0.19350 0.22038 0.23085 0.24740 Eigenvalues --- 0.25940 0.26443 0.27384 0.28275 0.29610 Eigenvalues --- 0.31135 0.31557 0.32068 0.32361 0.32840 Eigenvalues --- 0.33092 0.33165 0.33327 0.33407 0.33539 Eigenvalues --- 0.33781 0.33855 0.34175 0.41809 0.47772 Eigenvalues --- 0.61849 0.69551 1.27919 Eigenvectors required to have negative eigenvalues: R13 R20 A15 R12 D29 1 -0.93595 0.16380 0.08526 -0.08474 0.08154 A11 D33 A18 D15 D44 1 0.06949 0.06873 -0.06505 0.05839 -0.05772 RFO step: Lambda0=2.271945778D-06 Lambda=-2.28810279D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01816948 RMS(Int)= 0.00008247 Iteration 2 RMS(Cart)= 0.00018990 RMS(Int)= 0.00000037 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05926 -0.00001 0.00000 -0.00005 -0.00005 2.05921 R2 2.05805 -0.00004 0.00000 0.00000 0.00000 2.05805 R3 2.05875 -0.00001 0.00000 -0.00008 -0.00008 2.05868 R4 2.87245 0.00002 0.00000 -0.00032 -0.00032 2.87213 R5 2.95424 0.00057 0.00000 0.00193 0.00193 2.95617 R6 2.87525 -0.00001 0.00000 0.00027 0.00027 2.87551 R7 2.71470 0.00050 0.00000 -0.00082 -0.00082 2.71388 R8 2.05759 -0.00002 0.00000 -0.00011 -0.00011 2.05748 R9 2.06476 -0.00001 0.00000 -0.00012 -0.00012 2.06463 R10 2.84560 -0.00002 0.00000 0.00014 0.00014 2.84574 R11 2.84233 0.00008 0.00000 0.00044 0.00044 2.84277 R12 2.61836 0.00001 0.00000 0.00045 0.00045 2.61881 R13 2.27949 -0.00013 0.00000 0.00344 0.00344 2.28293 R14 2.05766 -0.00001 0.00000 -0.00005 -0.00005 2.05761 R15 2.05383 -0.00001 0.00000 -0.00005 -0.00005 2.05378 R16 2.06681 -0.00001 0.00000 -0.00009 -0.00009 2.06673 R17 2.05767 -0.00002 0.00000 -0.00024 -0.00024 2.05742 R18 2.06115 -0.00002 0.00000 -0.00013 -0.00013 2.06103 R19 2.05879 -0.00001 0.00000 -0.00001 -0.00001 2.05878 R20 2.61756 -0.00002 0.00000 -0.00111 -0.00111 2.61646 R21 1.82466 -0.00002 0.00000 -0.00006 -0.00006 1.82460 R22 2.68766 0.00000 0.00000 -0.00012 -0.00012 2.68754 A1 1.90023 -0.00002 0.00000 -0.00033 -0.00033 1.89989 A2 1.89281 -0.00001 0.00000 -0.00007 -0.00007 1.89273 A3 1.91715 -0.00001 0.00000 -0.00031 -0.00031 1.91684 A4 1.90130 -0.00001 0.00000 0.00002 0.00002 1.90132 A5 1.92647 0.00007 0.00000 0.00063 0.00063 1.92709 A6 1.92533 -0.00003 0.00000 0.00005 0.00005 1.92538 A7 1.94720 -0.00033 0.00000 0.00000 0.00000 1.94719 A8 1.95102 0.00019 0.00000 -0.00087 -0.00087 1.95015 A9 1.80111 -0.00011 0.00000 0.00081 0.00081 1.80192 A10 1.93030 -0.00007 0.00000 0.00018 0.00018 1.93048 A11 1.90969 0.00070 0.00000 -0.00007 -0.00007 1.90962 A12 1.92031 -0.00037 0.00000 0.00000 0.00000 1.92031 A13 1.91586 -0.00027 0.00000 -0.00066 -0.00066 1.91521 A14 1.90396 -0.00031 0.00000 0.00045 0.00046 1.90442 A15 1.97900 0.00112 0.00000 0.00170 0.00170 1.98070 A16 1.87455 0.00013 0.00000 -0.00027 -0.00027 1.87429 A17 1.87419 -0.00027 0.00000 0.00096 0.00096 1.87515 A18 1.91336 -0.00044 0.00000 -0.00230 -0.00230 1.91107 A19 2.07090 -0.00012 0.00000 -0.00077 -0.00077 2.07013 A20 1.87706 0.00013 0.00000 -0.00088 -0.00088 1.87618 A21 2.02419 -0.00004 0.00000 -0.00054 -0.00054 2.02364 A22 1.92068 0.00000 0.00000 -0.00015 -0.00015 1.92052 A23 1.93191 -0.00002 0.00000 0.00004 0.00004 1.93195 A24 1.92174 0.00003 0.00000 0.00000 0.00000 1.92174 A25 1.90032 0.00000 0.00000 0.00002 0.00002 1.90035 A26 1.89371 -0.00001 0.00000 0.00009 0.00009 1.89380 A27 1.89477 -0.00001 0.00000 0.00000 0.00000 1.89478 A28 1.92448 0.00001 0.00000 0.00078 0.00078 1.92526 A29 1.92232 -0.00001 0.00000 -0.00049 -0.00049 1.92183 A30 1.92456 0.00000 0.00000 -0.00034 -0.00034 1.92423 A31 1.89666 0.00000 0.00000 0.00017 0.00017 1.89683 A32 1.89890 0.00000 0.00000 -0.00009 -0.00009 1.89881 A33 1.89634 0.00000 0.00000 -0.00004 -0.00004 1.89630 A34 1.91934 0.00143 0.00000 -0.00014 -0.00014 1.91920 A35 1.71223 0.00065 0.00000 0.00145 0.00145 1.71367 A36 1.91824 -0.00003 0.00000 -0.00030 -0.00030 1.91794 A37 1.75911 0.00003 0.00000 0.00019 0.00019 1.75930 D1 -1.13118 0.00024 0.00000 0.00368 0.00368 -1.12749 D2 1.04049 0.00005 0.00000 0.00326 0.00326 1.04374 D3 3.10340 -0.00036 0.00000 0.00331 0.00331 3.10671 D4 0.96432 0.00026 0.00000 0.00347 0.00347 0.96779 D5 3.13598 0.00006 0.00000 0.00305 0.00305 3.13903 D6 -1.08430 -0.00035 0.00000 0.00310 0.00310 -1.08120 D7 3.06641 0.00027 0.00000 0.00393 0.00393 3.07034 D8 -1.04511 0.00007 0.00000 0.00351 0.00351 -1.04160 D9 1.01780 -0.00033 0.00000 0.00356 0.00356 1.02136 D10 2.28206 -0.00014 0.00000 -0.02902 -0.02902 2.25304 D11 0.23245 0.00004 0.00000 -0.02859 -0.02859 0.20386 D12 -1.90517 0.00007 0.00000 -0.02713 -0.02713 -1.93229 D13 0.09882 -0.00010 0.00000 -0.02802 -0.02802 0.07080 D14 -1.95079 0.00009 0.00000 -0.02759 -0.02759 -1.97838 D15 2.19478 0.00011 0.00000 -0.02613 -0.02613 2.16866 D16 -2.01926 -0.00005 0.00000 -0.02809 -0.02809 -2.04735 D17 2.21431 0.00014 0.00000 -0.02765 -0.02765 2.18666 D18 0.07670 0.00016 0.00000 -0.02620 -0.02620 0.05051 D19 3.02270 0.00003 0.00000 0.00541 0.00541 3.02811 D20 -1.16738 0.00003 0.00000 0.00580 0.00580 -1.16158 D21 0.92538 0.00002 0.00000 0.00523 0.00523 0.93061 D22 -1.07941 -0.00031 0.00000 0.00490 0.00490 -1.07452 D23 1.01369 -0.00031 0.00000 0.00529 0.00529 1.01898 D24 3.10645 -0.00031 0.00000 0.00472 0.00472 3.11117 D25 1.03238 0.00027 0.00000 0.00492 0.00492 1.03730 D26 3.12548 0.00027 0.00000 0.00532 0.00532 3.13080 D27 -1.06495 0.00027 0.00000 0.00474 0.00474 -1.06020 D28 2.98510 0.00047 0.00000 0.01761 0.01761 3.00271 D29 0.91027 0.00058 0.00000 0.01722 0.01722 0.92748 D30 -1.21384 0.00046 0.00000 0.01704 0.01704 -1.19680 D31 -2.67745 -0.00006 0.00000 0.01312 0.01312 -2.66433 D32 1.26472 -0.00003 0.00000 0.01562 0.01561 1.28033 D33 -0.55795 0.00011 0.00000 0.01403 0.01403 -0.54392 D34 -2.89898 0.00015 0.00000 0.01653 0.01653 -2.88244 D35 1.47335 -0.00012 0.00000 0.01304 0.01304 1.48639 D36 -0.86768 -0.00008 0.00000 0.01554 0.01554 -0.85214 D37 1.02311 -0.00002 0.00000 0.00064 0.00064 1.02375 D38 3.12447 -0.00003 0.00000 0.00060 0.00059 3.12507 D39 -1.06358 -0.00003 0.00000 0.00062 0.00062 -1.06295 D40 -2.98375 0.00001 0.00000 -0.00223 -0.00223 -2.98597 D41 -0.88238 0.00000 0.00000 -0.00227 -0.00227 -0.88465 D42 1.21275 0.00000 0.00000 -0.00224 -0.00224 1.21051 D43 -2.87455 -0.00006 0.00000 -0.00331 -0.00331 -2.87786 D44 1.04333 0.00002 0.00000 -0.00077 -0.00077 1.04256 D45 -1.11226 -0.00037 0.00000 0.00273 0.00273 -1.10953 D46 1.59843 0.00005 0.00000 0.00251 0.00251 1.60093 Item Value Threshold Converged? Maximum Force 0.001426 0.000450 NO RMS Force 0.000272 0.000300 YES Maximum Displacement 0.059159 0.001800 NO RMS Displacement 0.018201 0.001200 NO Predicted change in Energy=-1.041388D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.986095 -1.086516 -1.112734 2 1 0 -2.440515 -0.611086 -1.981574 3 1 0 -1.189849 -1.748570 -1.450020 4 1 0 -2.747445 -1.678635 -0.606231 5 6 0 -1.432327 -0.025921 -0.175466 6 6 0 -0.264299 0.775165 -0.839639 7 1 0 -0.450864 1.843640 -0.744852 8 1 0 -0.232434 0.542674 -1.906698 9 6 0 1.081262 0.495638 -0.223959 10 1 0 0.665133 0.359319 1.031622 11 6 0 2.138097 1.564366 -0.286568 12 1 0 1.781162 2.470953 0.199513 13 1 0 3.047599 1.234541 0.208592 14 1 0 2.374311 1.798990 -1.328325 15 6 0 -2.520746 0.919216 0.311871 16 1 0 -2.123689 1.595408 1.067165 17 1 0 -2.903665 1.511144 -0.520301 18 1 0 -3.344851 0.353715 0.745440 19 8 0 -0.919456 -0.794098 0.924222 20 8 0 -0.216593 0.028380 1.788251 21 1 0 2.064715 -1.699772 0.866517 22 8 0 1.472618 -0.768867 -0.634267 23 8 0 2.547464 -1.229172 0.175326 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089686 0.000000 3 H 1.089075 1.772170 0.000000 4 H 1.089405 1.767890 1.772843 0.000000 5 C 1.519866 2.149625 2.156572 2.155587 0.000000 6 C 2.550494 2.821635 2.756528 3.498803 1.564338 7 H 3.328376 3.393209 3.734612 4.207127 2.186945 8 H 2.521897 2.492467 2.524876 3.598709 2.181790 9 C 3.563960 4.088638 3.420181 4.419569 2.567587 10 H 3.703743 4.434646 3.747359 4.299012 2.450471 11 C 4.971790 5.345029 4.837809 5.872628 3.910152 12 H 5.345073 5.663803 5.417771 6.194884 4.086747 13 H 5.698358 6.190522 5.441131 6.537053 4.669690 14 H 5.233141 5.423813 5.030231 6.232790 4.376057 15 C 2.517601 2.758288 3.463038 2.764622 1.521657 16 H 3.458846 3.776745 4.288410 3.729435 2.156577 17 H 2.817934 2.617954 3.798326 3.194758 2.155532 18 H 2.715381 3.030720 3.726081 2.512838 2.156372 19 O 2.317848 3.284930 2.573160 2.542879 1.436122 20 O 3.576289 4.423384 3.819839 3.879775 2.310225 21 H 4.550008 5.440033 3.995110 5.032525 4.014574 22 O 3.506071 4.141587 2.951949 4.317105 3.033343 23 O 4.715147 5.469387 4.108410 5.371118 4.172482 6 7 8 9 10 6 C 0.000000 7 H 1.088774 0.000000 8 H 1.092557 1.757870 0.000000 9 C 1.505899 2.106146 2.135326 0.000000 10 H 2.130350 2.569926 3.077819 1.329749 0.000000 11 C 2.588481 2.644001 3.047638 1.504327 2.315035 12 H 2.852972 2.503456 3.494131 2.138003 2.529215 13 H 3.504067 3.676861 3.963805 2.144658 2.668246 14 H 2.872159 2.885143 2.950926 2.142505 3.250123 15 C 2.537376 2.501127 3.209393 3.666196 3.313812 16 H 2.786760 2.478582 3.678172 3.626046 3.050689 17 H 2.758604 2.485399 3.161567 4.122950 4.058508 18 H 3.489971 3.579945 4.093492 4.533250 4.020187 19 O 2.450107 3.156430 3.205162 2.642842 1.962862 20 O 2.732356 3.125166 3.730602 2.439620 1.208076 21 H 3.802708 4.634697 4.242190 2.641239 2.495185 22 O 2.333044 3.246106 2.499284 1.385815 2.167954 23 O 3.599102 4.390772 3.898987 2.298727 2.607627 11 12 13 14 15 11 C 0.000000 12 H 1.088842 0.000000 13 H 1.086812 1.769932 0.000000 14 H 1.093666 1.771342 1.770321 0.000000 15 C 4.741220 4.574596 5.578222 5.236968 0.000000 16 H 4.471731 4.094785 5.254483 5.100179 1.088742 17 H 5.047458 4.836008 6.002112 5.347223 1.090649 18 H 5.709067 5.572858 6.475144 6.252851 1.089460 19 O 4.046851 4.298733 4.512763 4.758884 2.423747 20 O 3.494094 3.532885 3.821661 4.422770 2.877917 21 H 3.462598 4.233231 3.163719 4.141801 5.309725 22 O 2.451068 3.359586 2.684142 2.808675 4.437540 23 O 2.860906 3.778720 2.514184 3.385367 5.506448 16 17 18 19 20 16 H 0.000000 17 H 1.770737 0.000000 18 H 1.771030 1.770985 0.000000 19 O 2.679617 3.367176 2.689234 0.000000 20 O 2.571490 3.840359 3.313503 1.384569 0.000000 21 H 5.333029 6.076022 5.787476 3.119111 3.006737 22 O 4.627969 4.935919 5.135348 2.855091 3.059024 23 O 5.531121 6.140687 6.127801 3.573468 3.438455 21 22 23 21 H 0.000000 22 O 1.862663 0.000000 23 O 0.965534 1.422187 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.975839 -1.027911 -1.170116 2 1 0 -2.421924 -0.513895 -2.021122 3 1 0 -1.178666 -1.677138 -1.529426 4 1 0 -2.742856 -1.639111 -0.695857 5 6 0 -1.426839 -0.010618 -0.183350 6 6 0 -0.251320 0.814953 -0.802818 7 1 0 -0.435777 1.878877 -0.663282 8 1 0 -0.211431 0.628830 -1.878666 9 6 0 1.088452 0.504924 -0.189119 10 1 0 0.661794 0.315580 1.056010 11 6 0 2.148626 1.572149 -0.196889 12 1 0 1.790199 2.457897 0.325181 13 1 0 3.053195 1.218416 0.290746 14 1 0 2.393905 1.850983 -1.225575 15 6 0 -2.516631 0.915810 0.335809 16 1 0 -2.123894 1.557425 1.122859 17 1 0 -2.891201 1.544406 -0.472942 18 1 0 -3.345739 0.334552 0.737857 19 8 0 -0.924964 -0.827285 0.886053 20 8 0 -0.226920 -0.045163 1.790515 21 1 0 2.057134 -1.738658 0.812948 22 8 0 1.479723 -0.741792 -0.650736 23 8 0 2.546732 -1.240011 0.146689 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0188720 0.9231467 0.8867645 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 621.2103105286 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 621.1948751828 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.63D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "24-mhp-avtz-17ooh-15-ts56.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999942 -0.010666 -0.001121 0.000589 Ang= -1.23 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7579 S= 0.5040 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.146429783 A.U. after 13 cycles NFock= 13 Conv=0.87D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7579 S= 0.5040 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7579, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000017722 0.000025943 -0.000014995 2 1 -0.000003620 0.000001029 -0.000007658 3 1 0.000010579 0.000003890 -0.000002131 4 1 0.000002922 -0.000008145 0.000003841 5 6 0.000055001 -0.000019694 -0.000070078 6 6 -0.000090701 0.000063742 0.000077404 7 1 -0.000032242 0.000001010 -0.000055503 8 1 0.000017756 -0.000057013 0.000003192 9 6 -0.000079952 -0.000058836 0.000220824 10 1 -0.000111888 -0.000030580 -0.000097477 11 6 -0.000030874 -0.000027846 0.000093183 12 1 -0.000002174 0.000008458 -0.000002740 13 1 0.000005409 0.000005408 0.000004278 14 1 -0.000003333 -0.000007634 -0.000008965 15 6 0.000022361 0.000016211 0.000008570 16 1 -0.000010440 0.000003020 0.000009620 17 1 -0.000002727 0.000006742 -0.000002085 18 1 -0.000001758 -0.000001068 -0.000000465 19 8 0.000005371 -0.000008963 -0.000005145 20 8 0.000258701 0.000091863 -0.000143573 21 1 -0.000009570 -0.000005815 0.000001460 22 8 0.000010673 -0.000007278 0.000005254 23 8 0.000008229 0.000005556 -0.000016808 ------------------------------------------------------------------- Cartesian Forces: Max 0.000258701 RMS 0.000057234 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000633005 RMS 0.000134784 Search for a saddle point. Step number 15 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.20023 0.00024 0.00248 0.00269 0.00347 Eigenvalues --- 0.01026 0.01529 0.01977 0.03237 0.03617 Eigenvalues --- 0.03799 0.04356 0.04392 0.04468 0.04524 Eigenvalues --- 0.04573 0.04952 0.05616 0.05642 0.07064 Eigenvalues --- 0.07540 0.07874 0.10879 0.12013 0.12028 Eigenvalues --- 0.12281 0.12372 0.13190 0.13975 0.14170 Eigenvalues --- 0.14593 0.15131 0.15472 0.16559 0.17671 Eigenvalues --- 0.18526 0.19333 0.22040 0.23088 0.24735 Eigenvalues --- 0.25935 0.26439 0.27385 0.28278 0.29545 Eigenvalues --- 0.31140 0.31512 0.32067 0.32360 0.32840 Eigenvalues --- 0.33091 0.33165 0.33325 0.33397 0.33538 Eigenvalues --- 0.33780 0.33858 0.34170 0.41816 0.47772 Eigenvalues --- 0.61886 0.69539 1.28537 Eigenvectors required to have negative eigenvalues: R13 R20 A15 R12 D29 1 -0.93496 0.16199 0.08668 -0.08502 0.07730 D33 A11 A18 D44 D15 1 0.07024 0.06972 -0.06291 -0.06166 0.05904 RFO step: Lambda0=3.497898465D-07 Lambda=-1.47260967D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03356904 RMS(Int)= 0.00034872 Iteration 2 RMS(Cart)= 0.00065390 RMS(Int)= 0.00000421 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000421 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05921 0.00001 0.00000 -0.00003 -0.00003 2.05918 R2 2.05805 0.00001 0.00000 0.00033 0.00033 2.05838 R3 2.05868 0.00001 0.00000 -0.00004 -0.00004 2.05863 R4 2.87213 0.00000 0.00000 -0.00031 -0.00031 2.87182 R5 2.95617 -0.00033 0.00000 0.00229 0.00229 2.95846 R6 2.87551 0.00002 0.00000 0.00034 0.00034 2.87586 R7 2.71388 -0.00016 0.00000 -0.00155 -0.00155 2.71233 R8 2.05748 0.00000 0.00000 -0.00036 -0.00036 2.05712 R9 2.06463 0.00001 0.00000 0.00000 0.00000 2.06464 R10 2.84574 0.00005 0.00000 0.00065 0.00065 2.84639 R11 2.84277 -0.00004 0.00000 -0.00035 -0.00035 2.84241 R12 2.61881 0.00001 0.00000 0.00088 0.00088 2.61969 R13 2.28293 -0.00003 0.00000 -0.00666 -0.00666 2.27627 R14 2.05761 0.00001 0.00000 0.00010 0.00010 2.05771 R15 2.05378 0.00000 0.00000 0.00011 0.00011 2.05389 R16 2.06673 0.00001 0.00000 0.00012 0.00012 2.06685 R17 2.05742 0.00001 0.00000 -0.00022 -0.00022 2.05720 R18 2.06103 0.00001 0.00000 -0.00003 -0.00003 2.06100 R19 2.05878 0.00000 0.00000 0.00003 0.00003 2.05881 R20 2.61646 -0.00004 0.00000 0.00189 0.00189 2.61834 R21 1.82460 0.00001 0.00000 0.00030 0.00030 1.82490 R22 2.68754 -0.00001 0.00000 0.00031 0.00031 2.68786 A1 1.89989 0.00000 0.00000 -0.00079 -0.00079 1.89910 A2 1.89273 0.00000 0.00000 0.00079 0.00079 1.89353 A3 1.91684 0.00001 0.00000 0.00005 0.00005 1.91689 A4 1.90132 0.00000 0.00000 0.00008 0.00008 1.90139 A5 1.92709 -0.00001 0.00000 -0.00174 -0.00174 1.92536 A6 1.92538 0.00000 0.00000 0.00162 0.00162 1.92701 A7 1.94719 0.00021 0.00000 -0.00190 -0.00190 1.94530 A8 1.95015 -0.00011 0.00000 -0.00018 -0.00018 1.94997 A9 1.80192 0.00008 0.00000 0.00042 0.00042 1.80234 A10 1.93048 0.00000 0.00000 0.00119 0.00119 1.93167 A11 1.90962 -0.00034 0.00000 -0.00004 -0.00004 1.90958 A12 1.92031 0.00017 0.00000 0.00046 0.00046 1.92077 A13 1.91521 0.00014 0.00000 0.00192 0.00191 1.91711 A14 1.90442 0.00019 0.00000 -0.00143 -0.00145 1.90297 A15 1.98070 -0.00063 0.00000 -0.00033 -0.00035 1.98035 A16 1.87429 -0.00008 0.00000 0.00095 0.00097 1.87525 A17 1.87515 0.00017 0.00000 0.00701 0.00700 1.88215 A18 1.91107 0.00024 0.00000 -0.00796 -0.00797 1.90310 A19 2.07013 0.00005 0.00000 0.00233 0.00233 2.07247 A20 1.87618 -0.00003 0.00000 -0.00322 -0.00322 1.87296 A21 2.02364 0.00000 0.00000 0.00022 0.00022 2.02386 A22 1.92052 0.00001 0.00000 -0.00001 -0.00001 1.92051 A23 1.93195 0.00001 0.00000 -0.00009 -0.00009 1.93185 A24 1.92174 -0.00002 0.00000 0.00012 0.00012 1.92187 A25 1.90035 0.00000 0.00000 0.00018 0.00018 1.90053 A26 1.89380 0.00000 0.00000 -0.00008 -0.00008 1.89372 A27 1.89478 0.00000 0.00000 -0.00012 -0.00012 1.89466 A28 1.92526 0.00002 0.00000 0.00223 0.00224 1.92749 A29 1.92183 0.00000 0.00000 -0.00068 -0.00068 1.92115 A30 1.92423 0.00000 0.00000 -0.00115 -0.00115 1.92308 A31 1.89683 -0.00001 0.00000 0.00020 0.00020 1.89703 A32 1.89881 -0.00001 0.00000 -0.00070 -0.00070 1.89811 A33 1.89630 0.00000 0.00000 0.00008 0.00008 1.89638 A34 1.91920 -0.00058 0.00000 -0.00128 -0.00128 1.91791 A35 1.71367 -0.00030 0.00000 -0.00175 -0.00175 1.71193 A36 1.91794 0.00003 0.00000 -0.00002 -0.00002 1.91792 A37 1.75930 -0.00001 0.00000 0.00033 0.00033 1.75964 D1 -1.12749 -0.00011 0.00000 0.02319 0.02319 -1.10430 D2 1.04374 -0.00004 0.00000 0.02319 0.02319 1.06694 D3 3.10671 0.00015 0.00000 0.02389 0.02389 3.13060 D4 0.96779 -0.00011 0.00000 0.02115 0.02115 0.98894 D5 3.13903 -0.00004 0.00000 0.02115 0.02115 -3.12301 D6 -1.08120 0.00015 0.00000 0.02185 0.02185 -1.05935 D7 3.07034 -0.00012 0.00000 0.02117 0.02117 3.09151 D8 -1.04160 -0.00005 0.00000 0.02117 0.02117 -1.02043 D9 1.02136 0.00015 0.00000 0.02187 0.02187 1.04323 D10 2.25304 0.00001 0.00000 -0.05650 -0.05650 2.19653 D11 0.20386 -0.00009 0.00000 -0.05793 -0.05793 0.14593 D12 -1.93229 -0.00010 0.00000 -0.04640 -0.04640 -1.97869 D13 0.07080 0.00000 0.00000 -0.05576 -0.05576 0.01504 D14 -1.97838 -0.00009 0.00000 -0.05718 -0.05718 -2.03556 D15 2.16866 -0.00010 0.00000 -0.04565 -0.04565 2.12300 D16 -2.04735 0.00001 0.00000 -0.05707 -0.05707 -2.10442 D17 2.18666 -0.00008 0.00000 -0.05850 -0.05849 2.12817 D18 0.05051 -0.00009 0.00000 -0.04697 -0.04697 0.00354 D19 3.02811 -0.00002 0.00000 0.02567 0.02567 3.05378 D20 -1.16158 -0.00002 0.00000 0.02691 0.02691 -1.13467 D21 0.93061 -0.00002 0.00000 0.02585 0.02585 0.95646 D22 -1.07452 0.00016 0.00000 0.02395 0.02395 -1.05057 D23 1.01898 0.00017 0.00000 0.02519 0.02519 1.04417 D24 3.11117 0.00017 0.00000 0.02413 0.02413 3.13530 D25 1.03730 -0.00015 0.00000 0.02498 0.02498 1.06228 D26 3.13080 -0.00015 0.00000 0.02622 0.02622 -3.12617 D27 -1.06020 -0.00015 0.00000 0.02516 0.02516 -1.03504 D28 3.00271 -0.00022 0.00000 0.02448 0.02448 3.02719 D29 0.92748 -0.00034 0.00000 0.02647 0.02647 0.95395 D30 -1.19680 -0.00023 0.00000 0.02472 0.02472 -1.17208 D31 -2.66433 0.00007 0.00000 0.03288 0.03288 -2.63145 D32 1.28033 0.00005 0.00000 0.03372 0.03372 1.31405 D33 -0.54392 -0.00004 0.00000 0.04001 0.04002 -0.50390 D34 -2.88244 -0.00006 0.00000 0.04085 0.04087 -2.84158 D35 1.48639 0.00009 0.00000 0.04081 0.04079 1.52718 D36 -0.85214 0.00007 0.00000 0.04165 0.04164 -0.81050 D37 1.02375 -0.00001 0.00000 0.00481 0.00481 1.02855 D38 3.12507 -0.00001 0.00000 0.00496 0.00496 3.13003 D39 -1.06295 -0.00001 0.00000 0.00483 0.00483 -1.05812 D40 -2.98597 0.00000 0.00000 0.00253 0.00253 -2.98345 D41 -0.88465 0.00001 0.00000 0.00268 0.00268 -0.88197 D42 1.21051 0.00000 0.00000 0.00255 0.00255 1.21306 D43 -2.87786 0.00002 0.00000 0.00469 0.00469 -2.87316 D44 1.04256 -0.00003 0.00000 0.00434 0.00434 1.04690 D45 -1.10953 0.00015 0.00000 0.00678 0.00678 -1.10275 D46 1.60093 0.00001 0.00000 -0.01576 -0.01576 1.58517 Item Value Threshold Converged? Maximum Force 0.000633 0.000450 NO RMS Force 0.000135 0.000300 YES Maximum Displacement 0.121400 0.001800 NO RMS Displacement 0.033622 0.001200 NO Predicted change in Energy=-7.537530D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.013482 -1.079033 -1.120386 2 1 0 -2.451336 -0.591690 -1.991113 3 1 0 -1.234927 -1.763243 -1.455307 4 1 0 -2.792329 -1.649413 -0.615591 5 6 0 -1.430339 -0.034084 -0.183627 6 6 0 -0.258359 0.752214 -0.861234 7 1 0 -0.452419 1.822090 -0.809095 8 1 0 -0.210270 0.479192 -1.918036 9 6 0 1.082829 0.495010 -0.225759 10 1 0 0.658522 0.345889 1.024198 11 6 0 2.124398 1.579237 -0.270714 12 1 0 1.748296 2.478265 0.215070 13 1 0 3.032653 1.260296 0.233906 14 1 0 2.369807 1.822265 -1.308479 15 6 0 -2.497235 0.924568 0.325012 16 1 0 -2.075393 1.607141 1.060706 17 1 0 -2.900891 1.508792 -0.502770 18 1 0 -3.311443 0.368968 0.789055 19 8 0 -0.914022 -0.817144 0.902802 20 8 0 -0.213010 -0.003857 1.778555 21 1 0 2.075354 -1.679699 0.881835 22 8 0 1.498363 -0.762924 -0.634063 23 8 0 2.564768 -1.212327 0.192921 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089672 0.000000 3 H 1.089249 1.771799 0.000000 4 H 1.089382 1.768365 1.773014 0.000000 5 C 1.519702 2.149504 2.155307 2.156594 0.000000 6 C 2.549722 2.809243 2.762993 3.499879 1.565552 7 H 3.309129 3.349503 3.726194 4.190937 2.189274 8 H 2.513142 2.484855 2.508496 3.590870 2.181787 9 C 3.586797 4.097281 3.461718 4.446050 2.568604 10 H 3.710693 4.431971 3.765837 4.310279 2.442654 11 C 4.991032 5.348836 4.884722 5.892141 3.904683 12 H 5.346848 5.650555 5.447951 6.192333 4.071189 13 H 5.724512 6.201185 5.496132 6.566465 4.665624 14 H 5.259860 5.434757 5.086407 6.259416 4.376349 15 C 2.517461 2.768679 3.462266 2.756301 1.521839 16 H 3.460712 3.780184 4.289078 3.732172 2.158258 17 H 2.804600 2.613291 3.793280 3.162083 2.155189 18 H 2.725321 3.064634 3.727654 2.513239 2.155716 19 O 2.317474 3.284647 2.561008 2.554648 1.435303 20 O 3.577927 4.423352 3.820683 3.884929 2.309320 21 H 4.592196 5.470696 4.053045 5.092891 4.016608 22 O 3.559422 4.179835 3.024228 4.381351 3.051458 23 O 4.764758 5.506041 4.178259 5.435368 4.182215 6 7 8 9 10 6 C 0.000000 7 H 1.088583 0.000000 8 H 1.092558 1.758340 0.000000 9 C 1.506243 2.111494 2.129826 0.000000 10 H 2.135562 2.602752 3.070718 1.328407 0.000000 11 C 2.590409 2.643637 3.061772 1.504140 2.312302 12 H 2.857333 2.514482 3.518865 2.137868 2.527711 13 H 3.505459 3.680922 3.969575 2.144474 2.664057 14 H 2.872681 2.866067 2.971902 2.142476 3.248009 15 C 2.539577 2.504599 3.234166 3.647565 3.283677 16 H 2.779634 2.485237 3.691051 3.586948 3.011043 17 H 2.771981 2.487369 3.209749 4.120013 4.043933 18 H 3.491654 3.583248 4.117980 4.511691 3.976989 19 O 2.450429 3.179501 3.183218 2.642500 1.959662 20 O 2.746304 3.176055 3.728019 2.438307 1.204551 21 H 3.794563 4.638039 4.210008 2.634621 2.476022 22 O 2.330948 3.243221 2.472016 1.386282 2.164400 23 O 3.597320 4.394899 3.875334 2.299225 2.598621 11 12 13 14 15 11 C 0.000000 12 H 1.088894 0.000000 13 H 1.086872 1.770135 0.000000 14 H 1.093729 1.771387 1.770345 0.000000 15 C 4.705633 4.522233 5.540819 5.211742 0.000000 16 H 4.405872 4.011802 5.186139 5.041738 1.088624 17 H 5.031137 4.803135 5.984261 5.341131 1.090632 18 H 5.668883 5.511765 6.430413 6.228027 1.089478 19 O 4.043734 4.291926 4.509925 4.758127 2.423628 20 O 3.488434 3.528758 3.810296 4.419891 2.862245 21 H 3.457086 4.223767 3.159083 4.141006 5.291581 22 O 2.451461 3.359881 2.683437 2.810241 4.442101 23 O 2.863863 3.779892 2.516835 3.391306 5.496148 16 17 18 19 20 16 H 0.000000 17 H 1.770756 0.000000 18 H 1.770504 1.771034 0.000000 19 O 2.692745 3.366491 2.677206 0.000000 20 O 2.564974 3.836307 3.273896 1.385567 0.000000 21 H 5.297548 6.070141 5.763960 3.111400 2.974755 22 O 4.610985 4.952914 5.142050 2.860855 3.053802 23 O 5.498504 6.145071 6.114387 3.572405 3.419164 21 22 23 21 H 0.000000 22 O 1.863154 0.000000 23 O 0.965694 1.422352 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.019165 -0.986226 -1.181430 2 1 0 -2.451911 -0.442496 -2.020759 3 1 0 -1.245028 -1.654034 -1.557206 4 1 0 -2.803042 -1.581103 -0.714085 5 6 0 -1.430078 -0.005844 -0.180770 6 6 0 -0.251198 0.812362 -0.806658 7 1 0 -0.437543 1.878335 -0.688379 8 1 0 -0.203230 0.605190 -1.878321 9 6 0 1.086952 0.506265 -0.186635 10 1 0 0.659357 0.282897 1.051078 11 6 0 2.136478 1.583467 -0.162748 12 1 0 1.766081 2.453324 0.377479 13 1 0 3.041488 1.227083 0.322266 14 1 0 2.385489 1.888692 -1.183078 15 6 0 -2.490854 0.927204 0.385065 16 1 0 -2.065349 1.559605 1.162314 17 1 0 -2.888773 1.564703 -0.405336 18 1 0 -3.309912 0.349872 0.812609 19 8 0 -0.921407 -0.858695 0.855566 20 8 0 -0.216036 -0.106601 1.781094 21 1 0 2.061632 -1.740340 0.784957 22 8 0 1.494025 -0.726900 -0.671787 23 8 0 2.555659 -1.234690 0.127067 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0210638 0.9215764 0.8850702 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 621.0469025128 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 621.0314792965 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.65D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "24-mhp-avtz-17ooh-15-ts56.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999931 -0.011478 -0.002484 0.000955 Ang= -1.35 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7579 S= 0.5040 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.146427079 A.U. after 14 cycles NFock= 14 Conv=0.55D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7579 S= 0.5039 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7579, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000039600 -0.000041179 -0.000019516 2 1 -0.000056625 -0.000000307 0.000040733 3 1 -0.000054804 0.000006678 -0.000047573 4 1 0.000033139 -0.000002679 0.000016383 5 6 -0.000117165 0.000112861 0.000056739 6 6 0.000187287 -0.000552469 -0.000180685 7 1 -0.000018838 0.000014685 0.000146346 8 1 -0.000092988 0.000171122 -0.000027976 9 6 0.000075294 0.000146557 -0.000509818 10 1 -0.000162467 0.000113591 0.000588487 11 6 0.000041512 0.000005771 0.000054035 12 1 -0.000004363 -0.000003163 -0.000014580 13 1 -0.000011471 0.000016227 0.000009127 14 1 -0.000017253 -0.000014311 0.000017135 15 6 -0.000002190 0.000058118 -0.000055803 16 1 -0.000023124 -0.000042189 0.000043220 17 1 0.000058768 0.000042627 0.000011314 18 1 -0.000016850 0.000004595 -0.000057299 19 8 -0.000039104 0.000081176 0.000088134 20 8 0.000167749 -0.000142787 -0.000299102 21 1 0.000029450 -0.000029219 -0.000055865 22 8 0.000068208 -0.000061778 0.000231990 23 8 -0.000083766 0.000116074 -0.000035427 ------------------------------------------------------------------- Cartesian Forces: Max 0.000588487 RMS 0.000143447 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000966940 RMS 0.000196373 Search for a saddle point. Step number 16 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 5 6 7 8 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.19786 0.00031 0.00252 0.00292 0.00345 Eigenvalues --- 0.01084 0.01537 0.01980 0.03249 0.03614 Eigenvalues --- 0.03800 0.04357 0.04391 0.04468 0.04530 Eigenvalues --- 0.04573 0.04956 0.05616 0.05641 0.07060 Eigenvalues --- 0.07540 0.07873 0.10879 0.12013 0.12028 Eigenvalues --- 0.12280 0.12372 0.13190 0.13975 0.14170 Eigenvalues --- 0.14591 0.15129 0.15472 0.16553 0.17662 Eigenvalues --- 0.18524 0.19327 0.22040 0.23092 0.24735 Eigenvalues --- 0.25917 0.26441 0.27382 0.28272 0.29509 Eigenvalues --- 0.31133 0.31480 0.32068 0.32355 0.32840 Eigenvalues --- 0.33090 0.33165 0.33324 0.33389 0.33538 Eigenvalues --- 0.33780 0.33851 0.34162 0.41817 0.47765 Eigenvalues --- 0.61904 0.69535 1.28806 Eigenvectors required to have negative eigenvalues: R13 R20 R12 A15 D29 1 -0.93620 0.16003 -0.08575 0.08557 0.07893 D33 A11 A18 D44 D15 1 0.07174 0.06940 -0.06341 -0.05748 0.05699 RFO step: Lambda0=3.322651524D-06 Lambda=-1.89401076D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00702804 RMS(Int)= 0.00004083 Iteration 2 RMS(Cart)= 0.00004236 RMS(Int)= 0.00000136 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000136 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05918 -0.00001 0.00000 0.00001 0.00001 2.05919 R2 2.05838 -0.00003 0.00000 -0.00015 -0.00015 2.05824 R3 2.05863 -0.00001 0.00000 -0.00001 -0.00001 2.05862 R4 2.87182 0.00005 0.00000 0.00003 0.00003 2.87185 R5 2.95846 0.00019 0.00000 -0.00050 -0.00050 2.95797 R6 2.87586 0.00001 0.00000 0.00003 0.00003 2.87589 R7 2.71233 0.00024 0.00000 0.00030 0.00030 2.71263 R8 2.05712 0.00002 0.00000 0.00023 0.00023 2.05736 R9 2.06464 -0.00002 0.00000 -0.00015 -0.00015 2.06448 R10 2.84639 -0.00007 0.00000 -0.00016 -0.00016 2.84623 R11 2.84241 0.00001 0.00000 0.00029 0.00029 2.84271 R12 2.61969 -0.00006 0.00000 0.00008 0.00008 2.61977 R13 2.27627 -0.00045 0.00000 0.00497 0.00497 2.28124 R14 2.05771 -0.00001 0.00000 -0.00005 -0.00005 2.05766 R15 2.05389 -0.00001 0.00000 -0.00010 -0.00010 2.05379 R16 2.06685 -0.00002 0.00000 -0.00009 -0.00009 2.06676 R17 2.05720 -0.00001 0.00000 0.00002 0.00002 2.05722 R18 2.06100 -0.00001 0.00000 -0.00007 -0.00007 2.06093 R19 2.05881 -0.00001 0.00000 -0.00002 -0.00002 2.05880 R20 2.61834 0.00017 0.00000 -0.00150 -0.00150 2.61684 R21 1.82490 -0.00004 0.00000 -0.00020 -0.00020 1.82470 R22 2.68786 -0.00012 0.00000 -0.00048 -0.00048 2.68738 A1 1.89910 -0.00002 0.00000 0.00025 0.00025 1.89935 A2 1.89353 0.00000 0.00000 -0.00036 -0.00036 1.89317 A3 1.91689 -0.00001 0.00000 -0.00019 -0.00019 1.91669 A4 1.90139 -0.00002 0.00000 -0.00018 -0.00018 1.90121 A5 1.92536 0.00010 0.00000 0.00140 0.00140 1.92676 A6 1.92701 -0.00005 0.00000 -0.00093 -0.00093 1.92608 A7 1.94530 -0.00019 0.00000 0.00074 0.00074 1.94604 A8 1.94997 0.00008 0.00000 -0.00029 -0.00029 1.94968 A9 1.80234 -0.00005 0.00000 0.00018 0.00018 1.80252 A10 1.93167 -0.00001 0.00000 -0.00047 -0.00047 1.93120 A11 1.90958 0.00032 0.00000 -0.00056 -0.00056 1.90901 A12 1.92077 -0.00014 0.00000 0.00045 0.00045 1.92122 A13 1.91711 -0.00029 0.00000 -0.00239 -0.00239 1.91472 A14 1.90297 -0.00017 0.00000 0.00129 0.00128 1.90425 A15 1.98035 0.00076 0.00000 0.00136 0.00135 1.98170 A16 1.87525 0.00009 0.00000 -0.00063 -0.00062 1.87463 A17 1.88215 -0.00024 0.00000 -0.00312 -0.00312 1.87904 A18 1.90310 -0.00018 0.00000 0.00338 0.00337 1.90647 A19 2.07247 -0.00008 0.00000 -0.00121 -0.00121 2.07126 A20 1.87296 0.00017 0.00000 0.00116 0.00116 1.87412 A21 2.02386 -0.00006 0.00000 -0.00031 -0.00031 2.02355 A22 1.92051 0.00000 0.00000 -0.00024 -0.00024 1.92027 A23 1.93185 0.00002 0.00000 0.00030 0.00030 1.93216 A24 1.92187 -0.00003 0.00000 -0.00012 -0.00012 1.92174 A25 1.90053 0.00000 0.00000 -0.00004 -0.00004 1.90048 A26 1.89372 0.00000 0.00000 0.00001 0.00001 1.89373 A27 1.89466 0.00001 0.00000 0.00009 0.00009 1.89475 A28 1.92749 0.00001 0.00000 -0.00080 -0.00080 1.92670 A29 1.92115 -0.00002 0.00000 0.00002 0.00002 1.92117 A30 1.92308 0.00000 0.00000 0.00063 0.00063 1.92371 A31 1.89703 0.00000 0.00000 -0.00001 -0.00001 1.89702 A32 1.89811 -0.00001 0.00000 0.00018 0.00018 1.89829 A33 1.89638 0.00001 0.00000 -0.00003 -0.00003 1.89635 A34 1.91791 0.00093 0.00000 0.00073 0.00073 1.91864 A35 1.71193 0.00097 0.00000 0.00247 0.00247 1.71440 A36 1.91792 -0.00006 0.00000 -0.00024 -0.00024 1.91768 A37 1.75964 0.00001 0.00000 -0.00005 -0.00005 1.75959 D1 -1.10430 0.00007 0.00000 -0.01169 -0.01169 -1.11600 D2 1.06694 -0.00003 0.00000 -0.01197 -0.01197 1.05497 D3 3.13060 -0.00019 0.00000 -0.01148 -0.01148 3.11912 D4 0.98894 0.00010 0.00000 -0.01063 -0.01063 0.97831 D5 -3.12301 0.00000 0.00000 -0.01090 -0.01090 -3.13391 D6 -1.05935 -0.00016 0.00000 -0.01041 -0.01041 -1.06976 D7 3.09151 0.00011 0.00000 -0.01055 -0.01055 3.08097 D8 -1.02043 0.00000 0.00000 -0.01082 -0.01082 -1.03126 D9 1.04323 -0.00015 0.00000 -0.01033 -0.01033 1.03290 D10 2.19653 -0.00003 0.00000 0.00440 0.00440 2.20093 D11 0.14593 0.00013 0.00000 0.00577 0.00578 0.15171 D12 -1.97869 -0.00003 0.00000 -0.00040 -0.00040 -1.97910 D13 0.01504 0.00002 0.00000 0.00458 0.00458 0.01962 D14 -2.03556 0.00018 0.00000 0.00596 0.00596 -2.02960 D15 2.12300 0.00002 0.00000 -0.00022 -0.00022 2.12278 D16 -2.10442 -0.00001 0.00000 0.00469 0.00469 -2.09973 D17 2.12817 0.00015 0.00000 0.00607 0.00607 2.13424 D18 0.00354 -0.00001 0.00000 -0.00010 -0.00011 0.00343 D19 3.05378 -0.00001 0.00000 -0.01449 -0.01449 3.03929 D20 -1.13467 -0.00001 0.00000 -0.01499 -0.01499 -1.14966 D21 0.95646 -0.00001 0.00000 -0.01461 -0.01461 0.94184 D22 -1.05057 -0.00021 0.00000 -0.01409 -0.01409 -1.06465 D23 1.04417 -0.00021 0.00000 -0.01459 -0.01459 1.02958 D24 3.13530 -0.00021 0.00000 -0.01421 -0.01421 3.12109 D25 1.06228 0.00010 0.00000 -0.01480 -0.01480 1.04747 D26 -3.12617 0.00009 0.00000 -0.01530 -0.01530 -3.14147 D27 -1.03504 0.00009 0.00000 -0.01493 -0.01493 -1.04997 D28 3.02719 0.00036 0.00000 0.00001 0.00001 3.02720 D29 0.95395 0.00046 0.00000 -0.00068 -0.00068 0.95327 D30 -1.17208 0.00036 0.00000 -0.00002 -0.00002 -1.17210 D31 -2.63145 0.00006 0.00000 -0.00178 -0.00177 -2.63322 D32 1.31405 0.00005 0.00000 -0.00139 -0.00138 1.31267 D33 -0.50390 0.00002 0.00000 -0.00614 -0.00614 -0.51004 D34 -2.84158 0.00001 0.00000 -0.00575 -0.00575 -2.84733 D35 1.52718 -0.00010 0.00000 -0.00679 -0.00679 1.52039 D36 -0.81050 -0.00012 0.00000 -0.00640 -0.00640 -0.81690 D37 1.02855 -0.00007 0.00000 -0.00418 -0.00418 1.02437 D38 3.13003 -0.00007 0.00000 -0.00420 -0.00420 3.12583 D39 -1.05812 -0.00006 0.00000 -0.00397 -0.00397 -1.06209 D40 -2.98345 0.00004 0.00000 -0.00402 -0.00402 -2.98747 D41 -0.88197 0.00004 0.00000 -0.00403 -0.00403 -0.88601 D42 1.21306 0.00005 0.00000 -0.00380 -0.00380 1.20926 D43 -2.87316 -0.00006 0.00000 -0.00520 -0.00520 -2.87837 D44 1.04690 -0.00006 0.00000 -0.00433 -0.00433 1.04257 D45 -1.10275 0.00003 0.00000 0.00225 0.00225 -1.10050 D46 1.58517 0.00010 0.00000 0.01072 0.01072 1.59590 Item Value Threshold Converged? Maximum Force 0.000967 0.000450 NO RMS Force 0.000196 0.000300 YES Maximum Displacement 0.028525 0.001800 NO RMS Displacement 0.007027 0.001200 NO Predicted change in Energy=-7.843672D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.015113 -1.079527 -1.120044 2 1 0 -2.462447 -0.591378 -1.985493 3 1 0 -1.236242 -1.759056 -1.463404 4 1 0 -2.787288 -1.655258 -0.611107 5 6 0 -1.431273 -0.034586 -0.183688 6 6 0 -0.258154 0.750466 -0.860161 7 1 0 -0.451467 1.820357 -0.803210 8 1 0 -0.211897 0.482553 -1.918267 9 6 0 1.082901 0.493951 -0.224325 10 1 0 0.659216 0.347727 1.024868 11 6 0 2.124037 1.578660 -0.272794 12 1 0 1.745993 2.480006 0.207096 13 1 0 3.031342 1.263401 0.235724 14 1 0 2.371569 1.816101 -1.311298 15 6 0 -2.497611 0.925609 0.323250 16 1 0 -2.078409 1.598418 1.069388 17 1 0 -2.889179 1.520237 -0.502881 18 1 0 -3.320027 0.371141 0.773960 19 8 0 -0.915957 -0.817386 0.903611 20 8 0 -0.214729 -0.005338 1.779087 21 1 0 2.085082 -1.682435 0.882187 22 8 0 1.499252 -0.764804 -0.629398 23 8 0 2.569933 -1.208350 0.194785 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089679 0.000000 3 H 1.089172 1.771899 0.000000 4 H 1.089375 1.768135 1.772830 0.000000 5 C 1.519715 2.149381 2.156271 2.155932 0.000000 6 C 2.550161 2.815284 2.760119 3.499437 1.565289 7 H 3.309789 3.355339 3.723429 4.192000 2.187382 8 H 2.515719 2.494558 2.506191 3.593264 2.182447 9 C 3.588292 4.104771 3.462626 4.443767 2.569450 10 H 3.713454 4.437226 3.771312 4.308916 2.444773 11 C 4.991628 5.355206 4.883582 5.890144 3.905218 12 H 5.345793 5.652594 5.445543 6.190356 4.070737 13 H 5.726615 6.209325 5.498595 6.564461 4.666434 14 H 5.259679 5.442261 5.081455 6.257349 4.377003 15 C 2.517236 2.762749 3.462746 2.760039 1.521853 16 H 3.459626 3.778226 4.289162 3.730011 2.157704 17 H 2.811344 2.615178 3.795861 3.178972 2.155191 18 H 2.719282 3.045730 3.726352 2.511676 2.156177 19 O 2.317767 3.284758 2.567506 2.549173 1.435460 20 O 3.577741 4.423545 3.825280 3.879862 2.309399 21 H 4.602611 5.485802 4.066800 5.096142 4.026940 22 O 3.562379 4.190958 3.027711 4.378090 3.052843 23 O 4.771584 5.518977 4.188058 5.435899 4.186957 6 7 8 9 10 6 C 0.000000 7 H 1.088706 0.000000 8 H 1.092478 1.757972 0.000000 9 C 1.506159 2.109206 2.132152 0.000000 10 H 2.134736 2.596946 3.072306 1.327167 0.000000 11 C 2.589544 2.640640 3.060330 1.504296 2.311886 12 H 2.854286 2.506928 3.512880 2.137810 2.529119 13 H 3.504974 3.676893 3.970894 2.144789 2.662364 14 H 2.873073 2.868398 2.970027 2.142489 3.247452 15 C 2.538957 2.501238 3.231901 3.647771 3.285083 16 H 2.784871 2.490546 3.695282 3.589906 3.010117 17 H 2.764505 2.474410 3.201241 4.111967 4.037314 18 H 3.491319 3.579990 4.113511 4.516352 3.987215 19 O 2.449848 3.175953 3.185677 2.643345 1.962998 20 O 2.745679 3.171352 3.729407 2.438605 1.207180 21 H 3.800729 4.641573 4.219696 2.639202 2.484956 22 O 2.331903 3.243235 2.478935 1.386324 2.163326 23 O 3.598325 4.392940 3.881072 2.298857 2.600241 11 12 13 14 15 11 C 0.000000 12 H 1.088868 0.000000 13 H 1.086821 1.770047 0.000000 14 H 1.093683 1.771338 1.770326 0.000000 15 C 4.705461 4.520820 5.539953 5.212834 0.000000 16 H 4.411620 4.018308 5.188139 5.051471 1.088634 17 H 5.018833 4.786444 5.971940 5.330717 1.090596 18 H 5.673766 5.516630 6.436281 6.231411 1.089469 19 O 4.045556 4.294636 4.511863 4.759086 2.424145 20 O 3.491287 3.534476 3.811645 4.422337 2.863158 21 H 3.459803 4.230442 3.160897 4.139227 5.302393 22 O 2.451396 3.359969 2.685023 2.808379 4.442966 23 O 2.860923 3.779285 2.514782 3.384514 5.500025 16 17 18 19 20 16 H 0.000000 17 H 1.770731 0.000000 18 H 1.770622 1.770981 0.000000 19 O 2.686054 3.366943 2.684951 0.000000 20 O 2.559103 3.832420 3.285559 1.384775 0.000000 21 H 5.304121 6.076083 5.783087 3.123300 2.984328 22 O 4.611979 4.949317 5.146381 2.861139 3.052101 23 O 5.499996 6.142786 6.125509 3.578647 3.422220 21 22 23 21 H 0.000000 22 O 1.862829 0.000000 23 O 0.965587 1.422100 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.021178 -0.981459 -1.185316 2 1 0 -2.463850 -0.433474 -2.016672 3 1 0 -1.246741 -1.642206 -1.572557 4 1 0 -2.798135 -1.584234 -0.716554 5 6 0 -1.431110 -0.005520 -0.180877 6 6 0 -0.251497 0.814371 -0.802504 7 1 0 -0.437214 1.879456 -0.674511 8 1 0 -0.205754 0.617266 -1.876080 9 6 0 1.086838 0.506336 -0.184048 10 1 0 0.660456 0.280229 1.052255 11 6 0 2.135784 1.584298 -0.159201 12 1 0 1.763572 2.454359 0.379396 13 1 0 3.040129 1.229279 0.327935 14 1 0 2.386393 1.888646 -1.179353 15 6 0 -2.491213 0.926437 0.388048 16 1 0 -2.068193 1.544954 1.177741 17 1 0 -2.877411 1.577636 -0.396931 18 1 0 -3.318181 0.349123 0.800087 19 8 0 -0.922864 -0.862775 0.852247 20 8 0 -0.217000 -0.115996 1.780514 21 1 0 2.071925 -1.746173 0.775744 22 8 0 1.494697 -0.725594 -0.671792 23 8 0 2.561074 -1.230839 0.121892 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0226594 0.9205775 0.8841003 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 620.9629868302 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 620.9475730812 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.65D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "24-mhp-avtz-17ooh-15-ts56.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.002021 -0.000047 -0.000178 Ang= -0.23 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7579 S= 0.5039 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.146435369 A.U. after 13 cycles NFock= 13 Conv=0.84D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7579 S= 0.5039 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7579, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001052 0.000001645 0.000003361 2 1 -0.000000919 0.000001647 -0.000000485 3 1 0.000005928 -0.000001723 -0.000004087 4 1 0.000000519 -0.000003510 -0.000001626 5 6 0.000007241 -0.000009288 -0.000013248 6 6 -0.000008274 0.000028159 -0.000004066 7 1 -0.000000041 0.000000992 -0.000007507 8 1 0.000004387 -0.000002178 0.000000360 9 6 -0.000001687 0.000000636 0.000020797 10 1 0.000038557 -0.000003505 -0.000028892 11 6 -0.000001622 0.000003023 -0.000003280 12 1 -0.000000563 0.000001756 0.000002407 13 1 0.000000394 -0.000000732 0.000001586 14 1 0.000002213 0.000002538 0.000000243 15 6 0.000000822 -0.000002302 0.000004285 16 1 0.000000987 -0.000002538 0.000004745 17 1 -0.000000132 0.000001851 0.000000079 18 1 -0.000002645 -0.000002042 -0.000001523 19 8 0.000007841 0.000006901 0.000012671 20 8 -0.000046623 -0.000013312 0.000031062 21 1 -0.000002575 0.000000563 -0.000000544 22 8 -0.000000318 -0.000010565 -0.000014083 23 8 -0.000002437 0.000001984 -0.000002254 ------------------------------------------------------------------- Cartesian Forces: Max 0.000046623 RMS 0.000010880 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000045447 RMS 0.000008144 Search for a saddle point. Step number 17 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 5 6 7 8 14 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.19783 0.00024 0.00249 0.00284 0.00344 Eigenvalues --- 0.01073 0.01542 0.01985 0.03243 0.03607 Eigenvalues --- 0.03803 0.04358 0.04389 0.04467 0.04525 Eigenvalues --- 0.04572 0.04909 0.05615 0.05641 0.07057 Eigenvalues --- 0.07540 0.07873 0.10877 0.12013 0.12028 Eigenvalues --- 0.12282 0.12371 0.13191 0.13975 0.14170 Eigenvalues --- 0.14585 0.15117 0.15472 0.16550 0.17694 Eigenvalues --- 0.18528 0.19303 0.22041 0.23093 0.24732 Eigenvalues --- 0.25920 0.26435 0.27383 0.28308 0.29449 Eigenvalues --- 0.31163 0.31453 0.32071 0.32362 0.32840 Eigenvalues --- 0.33090 0.33165 0.33322 0.33383 0.33539 Eigenvalues --- 0.33780 0.33856 0.34161 0.41886 0.47767 Eigenvalues --- 0.61898 0.69540 1.28849 Eigenvectors required to have negative eigenvalues: R13 R20 A15 R12 D29 1 -0.93625 0.16024 0.08633 -0.08607 0.07893 D33 A11 A18 D44 D15 1 0.07175 0.06934 -0.06327 -0.05737 0.05647 RFO step: Lambda0=9.324712141D-09 Lambda=-1.70827063D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00417578 RMS(Int)= 0.00000458 Iteration 2 RMS(Cart)= 0.00001030 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05919 0.00000 0.00000 0.00001 0.00001 2.05920 R2 2.05824 0.00001 0.00000 -0.00003 -0.00003 2.05821 R3 2.05862 0.00000 0.00000 0.00001 0.00001 2.05863 R4 2.87185 0.00000 0.00000 0.00002 0.00002 2.87187 R5 2.95797 0.00001 0.00000 -0.00024 -0.00024 2.95772 R6 2.87589 0.00000 0.00000 -0.00002 -0.00002 2.87586 R7 2.71263 0.00002 0.00000 0.00021 0.00021 2.71283 R8 2.05736 0.00000 0.00000 -0.00001 -0.00001 2.05735 R9 2.06448 0.00000 0.00000 0.00003 0.00003 2.06452 R10 2.84623 0.00000 0.00000 -0.00001 -0.00001 2.84622 R11 2.84271 0.00000 0.00000 -0.00001 -0.00001 2.84270 R12 2.61977 0.00001 0.00000 -0.00012 -0.00012 2.61965 R13 2.28124 0.00005 0.00000 -0.00004 -0.00004 2.28120 R14 2.05766 0.00000 0.00000 -0.00001 -0.00001 2.05766 R15 2.05379 0.00000 0.00000 0.00000 0.00000 2.05380 R16 2.06676 0.00000 0.00000 0.00000 0.00000 2.06677 R17 2.05722 0.00000 0.00000 0.00004 0.00004 2.05726 R18 2.06093 0.00000 0.00000 0.00002 0.00002 2.06094 R19 2.05880 0.00000 0.00000 0.00000 0.00000 2.05880 R20 2.61684 -0.00001 0.00000 0.00000 0.00000 2.61684 R21 1.82470 0.00000 0.00000 -0.00001 -0.00001 1.82469 R22 2.68738 -0.00001 0.00000 0.00002 0.00002 2.68740 A1 1.89935 0.00000 0.00000 0.00007 0.00007 1.89943 A2 1.89317 0.00000 0.00000 -0.00005 -0.00005 1.89311 A3 1.91669 0.00000 0.00000 0.00000 0.00000 1.91670 A4 1.90121 0.00000 0.00000 0.00000 0.00000 1.90121 A5 1.92676 0.00000 0.00000 0.00011 0.00011 1.92687 A6 1.92608 0.00000 0.00000 -0.00013 -0.00013 1.92594 A7 1.94604 0.00000 0.00000 0.00022 0.00022 1.94626 A8 1.94968 0.00001 0.00000 0.00005 0.00005 1.94973 A9 1.80252 -0.00001 0.00000 -0.00004 -0.00004 1.80248 A10 1.93120 0.00000 0.00000 -0.00013 -0.00013 1.93107 A11 1.90901 0.00001 0.00000 0.00011 0.00011 1.90912 A12 1.92122 -0.00001 0.00000 -0.00021 -0.00021 1.92101 A13 1.91472 0.00001 0.00000 0.00023 0.00023 1.91495 A14 1.90425 0.00000 0.00000 -0.00011 -0.00011 1.90414 A15 1.98170 -0.00002 0.00000 -0.00023 -0.00023 1.98147 A16 1.87463 0.00000 0.00000 0.00001 0.00001 1.87463 A17 1.87904 0.00001 0.00000 -0.00030 -0.00030 1.87874 A18 1.90647 0.00000 0.00000 0.00042 0.00042 1.90689 A19 2.07126 0.00000 0.00000 -0.00009 -0.00009 2.07117 A20 1.87412 -0.00001 0.00000 0.00025 0.00025 1.87437 A21 2.02355 0.00001 0.00000 0.00002 0.00002 2.02358 A22 1.92027 0.00000 0.00000 0.00002 0.00002 1.92029 A23 1.93216 0.00000 0.00000 -0.00001 -0.00001 1.93215 A24 1.92174 0.00000 0.00000 0.00000 0.00000 1.92174 A25 1.90048 0.00000 0.00000 -0.00001 -0.00001 1.90047 A26 1.89373 0.00000 0.00000 0.00002 0.00002 1.89375 A27 1.89475 0.00000 0.00000 -0.00002 -0.00002 1.89473 A28 1.92670 0.00000 0.00000 -0.00027 -0.00027 1.92643 A29 1.92117 0.00000 0.00000 0.00014 0.00014 1.92132 A30 1.92371 0.00000 0.00000 0.00009 0.00009 1.92380 A31 1.89702 0.00000 0.00000 -0.00001 -0.00001 1.89701 A32 1.89829 0.00000 0.00000 0.00007 0.00007 1.89836 A33 1.89635 0.00000 0.00000 -0.00002 -0.00002 1.89633 A34 1.91864 0.00003 0.00000 0.00008 0.00008 1.91872 A35 1.71440 -0.00002 0.00000 -0.00025 -0.00025 1.71416 A36 1.91768 -0.00001 0.00000 0.00003 0.00003 1.91771 A37 1.75959 0.00000 0.00000 -0.00004 -0.00004 1.75954 D1 -1.11600 0.00000 0.00000 -0.00237 -0.00237 -1.11837 D2 1.05497 0.00000 0.00000 -0.00234 -0.00234 1.05263 D3 3.11912 -0.00001 0.00000 -0.00258 -0.00258 3.11654 D4 0.97831 0.00000 0.00000 -0.00221 -0.00221 0.97610 D5 -3.13391 0.00000 0.00000 -0.00217 -0.00217 -3.13609 D6 -1.06976 -0.00001 0.00000 -0.00242 -0.00242 -1.07218 D7 3.08097 0.00000 0.00000 -0.00222 -0.00222 3.07874 D8 -1.03126 0.00000 0.00000 -0.00219 -0.00219 -1.03345 D9 1.03290 -0.00001 0.00000 -0.00243 -0.00243 1.03046 D10 2.20093 0.00000 0.00000 0.00646 0.00646 2.20738 D11 0.15171 0.00000 0.00000 0.00638 0.00638 0.15809 D12 -1.97910 0.00001 0.00000 0.00609 0.00609 -1.97301 D13 0.01962 0.00000 0.00000 0.00632 0.00632 0.02594 D14 -2.02960 -0.00001 0.00000 0.00625 0.00625 -2.02335 D15 2.12278 0.00000 0.00000 0.00595 0.00595 2.12873 D16 -2.09973 0.00000 0.00000 0.00659 0.00659 -2.09313 D17 2.13424 0.00000 0.00000 0.00652 0.00652 2.14076 D18 0.00343 0.00001 0.00000 0.00622 0.00622 0.00966 D19 3.03929 0.00000 0.00000 -0.00245 -0.00245 3.03684 D20 -1.14966 0.00000 0.00000 -0.00255 -0.00255 -1.15221 D21 0.94184 0.00000 0.00000 -0.00242 -0.00242 0.93942 D22 -1.06465 -0.00001 0.00000 -0.00222 -0.00222 -1.06688 D23 1.02958 -0.00001 0.00000 -0.00232 -0.00232 1.02726 D24 3.12109 -0.00001 0.00000 -0.00220 -0.00220 3.11889 D25 1.04747 0.00000 0.00000 -0.00231 -0.00231 1.04516 D26 -3.14147 0.00000 0.00000 -0.00240 -0.00240 3.13931 D27 -1.04997 0.00000 0.00000 -0.00228 -0.00228 -1.05225 D28 3.02720 -0.00001 0.00000 -0.00327 -0.00327 3.02393 D29 0.95327 0.00000 0.00000 -0.00355 -0.00355 0.94972 D30 -1.17210 0.00000 0.00000 -0.00333 -0.00333 -1.17543 D31 -2.63322 0.00000 0.00000 -0.00368 -0.00368 -2.63691 D32 1.31267 -0.00001 0.00000 -0.00390 -0.00390 1.30877 D33 -0.51004 0.00000 0.00000 -0.00375 -0.00375 -0.51379 D34 -2.84733 0.00000 0.00000 -0.00397 -0.00397 -2.85130 D35 1.52039 0.00000 0.00000 -0.00369 -0.00369 1.51670 D36 -0.81690 0.00000 0.00000 -0.00390 -0.00390 -0.82080 D37 1.02437 0.00000 0.00000 -0.00069 -0.00069 1.02368 D38 3.12583 0.00000 0.00000 -0.00069 -0.00069 3.12514 D39 -1.06209 0.00000 0.00000 -0.00073 -0.00073 -1.06282 D40 -2.98747 0.00000 0.00000 -0.00036 -0.00036 -2.98783 D41 -0.88601 0.00000 0.00000 -0.00037 -0.00037 -0.88637 D42 1.20926 -0.00001 0.00000 -0.00040 -0.00040 1.20886 D43 -2.87837 0.00000 0.00000 0.00022 0.00022 -2.87815 D44 1.04257 0.00000 0.00000 0.00007 0.00007 1.04265 D45 -1.10050 -0.00003 0.00000 -0.00127 -0.00127 -1.10177 D46 1.59590 0.00000 0.00000 0.00057 0.00057 1.59646 Item Value Threshold Converged? Maximum Force 0.000045 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.013797 0.001800 NO RMS Displacement 0.004175 0.001200 NO Predicted change in Energy=-8.075092D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.011407 -1.080587 -1.118916 2 1 0 -2.460582 -0.594149 -1.984381 3 1 0 -1.230175 -1.757417 -1.462200 4 1 0 -2.781517 -1.658952 -0.609824 5 6 0 -1.431369 -0.033431 -0.182653 6 6 0 -0.258987 0.753688 -0.857698 7 1 0 -0.451473 1.823477 -0.796293 8 1 0 -0.214509 0.489854 -1.916925 9 6 0 1.082672 0.494151 -0.224378 10 1 0 0.660131 0.349203 1.025347 11 6 0 2.125827 1.576850 -0.274249 12 1 0 1.750174 2.478943 0.206107 13 1 0 3.033190 1.259852 0.233088 14 1 0 2.372478 1.813761 -1.313087 15 6 0 -2.500586 0.924884 0.321737 16 1 0 -2.084348 1.597583 1.069658 17 1 0 -2.890474 1.519746 -0.505030 18 1 0 -3.323646 0.369013 0.769540 19 8 0 -0.916271 -0.814108 0.906418 20 8 0 -0.214647 -0.000506 1.780130 21 1 0 2.082204 -1.684905 0.879785 22 8 0 1.495896 -0.765268 -0.630363 23 8 0 2.566952 -1.211170 0.192075 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089683 0.000000 3 H 1.089158 1.771939 0.000000 4 H 1.089381 1.768109 1.772823 0.000000 5 C 1.519726 2.149397 2.156350 2.155851 0.000000 6 C 2.550250 2.816576 2.759397 3.499347 1.565159 7 H 3.312260 3.360504 3.724595 4.194185 2.187432 8 H 2.516336 2.494886 2.507704 3.593801 2.182264 9 C 3.585153 4.103250 3.457025 4.440313 2.569142 10 H 3.712045 4.437029 3.768155 4.307135 2.445414 11 C 4.989202 5.354712 4.877634 5.887703 3.905770 12 H 5.345599 5.654432 5.441734 6.190649 4.072515 13 H 5.723070 6.207739 5.491283 6.560544 4.666660 14 H 5.256748 5.441244 5.074904 6.254437 4.377129 15 C 2.517279 2.761746 3.462818 2.760967 1.521841 16 H 3.459447 3.777883 4.289049 3.729843 2.157515 17 H 2.812712 2.615690 3.796388 3.182291 2.155289 18 H 2.718379 3.042473 3.726257 2.511811 2.156234 19 O 2.317825 3.284813 2.568797 2.547919 1.435569 20 O 3.577624 4.423593 3.825015 3.879581 2.309549 21 H 4.595394 5.479972 4.057339 5.086785 4.025088 22 O 3.555177 4.185256 3.017909 4.369823 3.050395 23 O 4.764149 5.513055 4.177701 5.426755 4.184981 6 7 8 9 10 6 C 0.000000 7 H 1.088701 0.000000 8 H 1.092496 1.757986 0.000000 9 C 1.506155 2.108980 2.132467 0.000000 10 H 2.134068 2.593746 3.072742 1.327164 0.000000 11 C 2.589468 2.641179 3.058941 1.504293 2.311781 12 H 2.853929 2.506330 3.510516 2.137820 2.528861 13 H 3.504917 3.676979 3.970265 2.144783 2.662399 14 H 2.873280 2.870865 2.968140 2.142488 3.247359 15 C 2.538729 2.501265 3.229087 3.650138 3.288861 16 H 2.785463 2.489796 3.693648 3.594733 3.015390 17 H 2.763321 2.475038 3.196077 4.112967 4.039681 18 H 3.491134 3.580039 4.110770 4.518758 3.992031 19 O 2.449921 3.173660 3.188111 2.643107 1.962774 20 O 2.743887 3.165590 3.729433 2.438397 1.207158 21 H 3.800889 4.640851 4.222091 2.639418 2.486177 22 O 2.332064 3.243668 2.481141 1.386259 2.163776 23 O 3.598419 4.392817 3.883026 2.298835 2.600976 11 12 13 14 15 11 C 0.000000 12 H 1.088866 0.000000 13 H 1.086824 1.770040 0.000000 14 H 1.093686 1.771350 1.770314 0.000000 15 C 4.709985 4.527409 5.544614 5.216273 0.000000 16 H 4.419512 4.028160 5.196451 5.058409 1.088653 17 H 5.021931 4.791804 5.975128 5.332735 1.090605 18 H 5.678479 5.523849 6.441331 6.234618 1.089471 19 O 4.045370 4.294712 4.511422 4.758967 2.424045 20 O 3.490895 3.533516 3.811862 4.421852 2.865095 21 H 3.460166 4.231042 3.161359 4.139277 5.303242 22 O 2.451357 3.359947 2.685132 2.808185 4.442406 23 O 2.860963 3.779452 2.514958 3.384308 5.500862 16 17 18 19 20 16 H 0.000000 17 H 1.770746 0.000000 18 H 1.770683 1.770975 0.000000 19 O 2.684642 3.366977 2.685882 0.000000 20 O 2.560163 3.833167 3.289941 1.384773 0.000000 21 H 5.307630 6.075773 5.783939 3.122475 2.987198 22 O 4.614248 4.947448 5.145319 2.860530 3.053080 23 O 5.503984 6.142260 6.126141 3.577820 3.424168 21 22 23 21 H 0.000000 22 O 1.862803 0.000000 23 O 0.965583 1.422109 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.015389 -0.988706 -1.182471 2 1 0 -2.459453 -0.445836 -2.016443 3 1 0 -1.237864 -1.647833 -1.566231 4 1 0 -2.790400 -1.592760 -0.712123 5 6 0 -1.430552 -0.006374 -0.181193 6 6 0 -0.251542 0.813755 -0.803323 7 1 0 -0.437134 1.878834 -0.675127 8 1 0 -0.206465 0.616730 -1.876960 9 6 0 1.086985 0.505952 -0.185177 10 1 0 0.660749 0.285570 1.052207 11 6 0 2.137334 1.582640 -0.165019 12 1 0 1.766555 2.455250 0.370429 13 1 0 3.041476 1.228315 0.323005 14 1 0 2.387824 1.882723 -1.186465 15 6 0 -2.494562 0.925476 0.380537 16 1 0 -2.075564 1.547034 1.170012 17 1 0 -2.878713 1.573724 -0.407892 18 1 0 -3.322239 0.348078 0.791037 19 8 0 -0.922992 -0.857390 0.857562 20 8 0 -0.217968 -0.105028 1.781948 21 1 0 2.069752 -1.744838 0.781591 22 8 0 1.492824 -0.728196 -0.668797 23 8 0 2.559114 -1.232068 0.125891 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0221784 0.9209305 0.8844809 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 620.9993992086 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 620.9839826909 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.65D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "24-mhp-avtz-17ooh-15-ts56.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.002162 0.000311 -0.000104 Ang= 0.25 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7579 S= 0.5039 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.146435128 A.U. after 12 cycles NFock= 12 Conv=0.42D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7579 S= 0.5039 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7579, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000709 0.000002590 0.000001717 2 1 0.000002252 0.000001040 -0.000001164 3 1 0.000008116 -0.000002692 -0.000000867 4 1 -0.000001158 -0.000000984 -0.000003139 5 6 -0.000002582 0.000014122 0.000008024 6 6 0.000010612 -0.000015632 -0.000017631 7 1 -0.000002047 0.000002109 -0.000000640 8 1 0.000002426 0.000007198 0.000000298 9 6 0.000005622 0.000025164 -0.000002430 10 1 0.000040767 0.000010592 -0.000013270 11 6 0.000002795 0.000003906 -0.000008822 12 1 -0.000000201 0.000000900 0.000003209 13 1 -0.000000162 -0.000000709 0.000000980 14 1 0.000000599 0.000003572 0.000002140 15 6 -0.000000019 -0.000003479 0.000005603 16 1 -0.000000256 0.000000451 -0.000000127 17 1 -0.000001499 -0.000001090 -0.000000155 18 1 -0.000000207 -0.000001528 0.000001318 19 8 0.000005328 0.000001745 0.000006831 20 8 -0.000063884 -0.000033302 0.000033016 21 1 0.000000624 0.000000585 -0.000001686 22 8 -0.000005391 -0.000015703 -0.000013222 23 8 -0.000002444 0.000001146 0.000000018 ------------------------------------------------------------------- Cartesian Forces: Max 0.000063884 RMS 0.000012471 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000076286 RMS 0.000016152 Search for a saddle point. Step number 18 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 5 6 7 8 14 15 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.19809 0.00019 0.00251 0.00312 0.00345 Eigenvalues --- 0.01066 0.01546 0.01990 0.03232 0.03601 Eigenvalues --- 0.03805 0.04358 0.04386 0.04464 0.04516 Eigenvalues --- 0.04571 0.04862 0.05615 0.05642 0.07056 Eigenvalues --- 0.07539 0.07872 0.10875 0.12014 0.12028 Eigenvalues --- 0.12284 0.12370 0.13191 0.13975 0.14169 Eigenvalues --- 0.14580 0.15106 0.15472 0.16549 0.17718 Eigenvalues --- 0.18525 0.19284 0.22043 0.23093 0.24730 Eigenvalues --- 0.25921 0.26432 0.27384 0.28343 0.29401 Eigenvalues --- 0.31194 0.31437 0.32075 0.32371 0.32840 Eigenvalues --- 0.33090 0.33166 0.33320 0.33380 0.33541 Eigenvalues --- 0.33779 0.33861 0.34161 0.41957 0.47768 Eigenvalues --- 0.61904 0.69546 1.28877 Eigenvectors required to have negative eigenvalues: R13 R20 A15 R12 D29 1 -0.93624 0.16061 0.08704 -0.08641 0.07897 D33 A11 A18 D44 A35 1 0.07219 0.06912 -0.06281 -0.05758 0.05636 RFO step: Lambda0=6.353883114D-10 Lambda=-4.86213629D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00100225 RMS(Int)= 0.00000025 Iteration 2 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05920 0.00000 0.00000 0.00000 0.00000 2.05920 R2 2.05821 0.00001 0.00000 0.00002 0.00002 2.05823 R3 2.05863 0.00000 0.00000 0.00001 0.00001 2.05864 R4 2.87187 0.00000 0.00000 0.00002 0.00002 2.87188 R5 2.95772 0.00003 0.00000 -0.00002 -0.00002 2.95770 R6 2.87586 0.00000 0.00000 -0.00002 -0.00002 2.87584 R7 2.71283 0.00002 0.00000 0.00002 0.00002 2.71285 R8 2.05735 0.00000 0.00000 0.00002 0.00002 2.05737 R9 2.06452 0.00000 0.00000 0.00000 0.00000 2.06452 R10 2.84622 -0.00001 0.00000 -0.00006 -0.00006 2.84616 R11 2.84270 0.00001 0.00000 -0.00001 -0.00001 2.84269 R12 2.61965 0.00001 0.00000 0.00000 0.00000 2.61965 R13 2.28120 0.00004 0.00000 -0.00009 -0.00009 2.28111 R14 2.05766 0.00000 0.00000 0.00000 0.00000 2.05766 R15 2.05380 0.00000 0.00000 0.00000 0.00000 2.05380 R16 2.06677 0.00000 0.00000 0.00000 0.00000 2.06677 R17 2.05726 0.00000 0.00000 0.00001 0.00001 2.05726 R18 2.06094 0.00000 0.00000 0.00001 0.00001 2.06095 R19 2.05880 0.00000 0.00000 0.00000 0.00000 2.05880 R20 2.61684 -0.00001 0.00000 -0.00001 -0.00001 2.61683 R21 1.82469 0.00000 0.00000 -0.00001 -0.00001 1.82468 R22 2.68740 0.00000 0.00000 -0.00001 -0.00001 2.68739 A1 1.89943 0.00000 0.00000 0.00002 0.00002 1.89945 A2 1.89311 0.00000 0.00000 0.00000 0.00000 1.89311 A3 1.91670 0.00000 0.00000 0.00003 0.00003 1.91673 A4 1.90121 0.00000 0.00000 0.00001 0.00001 1.90122 A5 1.92687 -0.00001 0.00000 -0.00009 -0.00009 1.92678 A6 1.92594 0.00000 0.00000 0.00003 0.00003 1.92597 A7 1.94626 -0.00003 0.00000 -0.00007 -0.00007 1.94619 A8 1.94973 0.00002 0.00000 0.00008 0.00008 1.94981 A9 1.80248 -0.00001 0.00000 -0.00011 -0.00011 1.80236 A10 1.93107 0.00000 0.00000 0.00004 0.00004 1.93111 A11 1.90912 0.00004 0.00000 0.00008 0.00008 1.90920 A12 1.92101 -0.00002 0.00000 -0.00002 -0.00002 1.92099 A13 1.91495 -0.00001 0.00000 -0.00001 -0.00001 1.91494 A14 1.90414 -0.00001 0.00000 0.00006 0.00006 1.90421 A15 1.98147 0.00005 0.00000 -0.00002 -0.00002 1.98146 A16 1.87463 0.00000 0.00000 -0.00007 -0.00007 1.87456 A17 1.87874 -0.00001 0.00000 -0.00008 -0.00008 1.87866 A18 1.90689 -0.00002 0.00000 0.00011 0.00011 1.90700 A19 2.07117 0.00000 0.00000 0.00003 0.00003 2.07119 A20 1.87437 -0.00001 0.00000 -0.00006 -0.00006 1.87431 A21 2.02358 0.00001 0.00000 0.00004 0.00004 2.02362 A22 1.92029 0.00000 0.00000 0.00002 0.00002 1.92031 A23 1.93215 0.00000 0.00000 -0.00001 -0.00001 1.93214 A24 1.92174 0.00000 0.00000 0.00001 0.00001 1.92175 A25 1.90047 0.00000 0.00000 0.00000 0.00000 1.90047 A26 1.89375 0.00000 0.00000 -0.00001 -0.00001 1.89374 A27 1.89473 0.00000 0.00000 0.00000 0.00000 1.89473 A28 1.92643 0.00000 0.00000 0.00000 0.00000 1.92642 A29 1.92132 0.00000 0.00000 0.00001 0.00001 1.92133 A30 1.92380 0.00000 0.00000 -0.00001 -0.00001 1.92379 A31 1.89701 0.00000 0.00000 -0.00001 -0.00001 1.89700 A32 1.89836 0.00000 0.00000 0.00001 0.00001 1.89837 A33 1.89633 0.00000 0.00000 0.00000 0.00000 1.89633 A34 1.91872 0.00008 0.00000 0.00003 0.00003 1.91875 A35 1.71416 0.00003 0.00000 0.00001 0.00001 1.71417 A36 1.91771 -0.00001 0.00000 0.00001 0.00001 1.91772 A37 1.75954 0.00000 0.00000 -0.00002 -0.00002 1.75953 D1 -1.11837 0.00001 0.00000 -0.00001 -0.00001 -1.11837 D2 1.05263 0.00001 0.00000 0.00005 0.00005 1.05268 D3 3.11654 -0.00002 0.00000 0.00000 0.00000 3.11654 D4 0.97610 0.00001 0.00000 -0.00002 -0.00002 0.97609 D5 -3.13609 0.00001 0.00000 0.00004 0.00004 -3.13604 D6 -1.07218 -0.00002 0.00000 -0.00001 -0.00001 -1.07218 D7 3.07874 0.00001 0.00000 -0.00005 -0.00005 3.07870 D8 -1.03345 0.00001 0.00000 0.00001 0.00001 -1.03343 D9 1.03046 -0.00002 0.00000 -0.00004 -0.00004 1.03043 D10 2.20738 0.00000 0.00000 0.00147 0.00147 2.20886 D11 0.15809 0.00001 0.00000 0.00153 0.00153 0.15962 D12 -1.97301 0.00001 0.00000 0.00135 0.00135 -1.97166 D13 0.02594 0.00000 0.00000 0.00139 0.00139 0.02733 D14 -2.02335 0.00001 0.00000 0.00144 0.00144 -2.02191 D15 2.12873 0.00001 0.00000 0.00127 0.00127 2.13000 D16 -2.09313 -0.00001 0.00000 0.00134 0.00134 -2.09179 D17 2.14076 0.00000 0.00000 0.00139 0.00139 2.14215 D18 0.00966 0.00001 0.00000 0.00122 0.00122 0.01087 D19 3.03684 0.00000 0.00000 0.00009 0.00009 3.03693 D20 -1.15221 0.00000 0.00000 0.00009 0.00009 -1.15212 D21 0.93942 0.00000 0.00000 0.00009 0.00009 0.93951 D22 -1.06688 -0.00002 0.00000 0.00009 0.00009 -1.06679 D23 1.02726 -0.00002 0.00000 0.00008 0.00008 1.02735 D24 3.11889 -0.00002 0.00000 0.00009 0.00009 3.11898 D25 1.04516 0.00002 0.00000 0.00020 0.00020 1.04536 D26 3.13931 0.00002 0.00000 0.00019 0.00019 3.13950 D27 -1.05225 0.00002 0.00000 0.00020 0.00020 -1.05206 D28 3.02393 0.00002 0.00000 -0.00063 -0.00063 3.02330 D29 0.94972 0.00004 0.00000 -0.00052 -0.00052 0.94919 D30 -1.17543 0.00002 0.00000 -0.00061 -0.00061 -1.17604 D31 -2.63691 -0.00001 0.00000 -0.00098 -0.00098 -2.63789 D32 1.30877 -0.00001 0.00000 -0.00101 -0.00101 1.30776 D33 -0.51379 0.00001 0.00000 -0.00107 -0.00107 -0.51485 D34 -2.85130 0.00001 0.00000 -0.00109 -0.00109 -2.85239 D35 1.51670 -0.00001 0.00000 -0.00114 -0.00114 1.51557 D36 -0.82080 -0.00001 0.00000 -0.00116 -0.00116 -0.82196 D37 1.02368 0.00001 0.00000 0.00030 0.00030 1.02399 D38 3.12514 0.00001 0.00000 0.00030 0.00030 3.12544 D39 -1.06282 0.00001 0.00000 0.00030 0.00030 -1.06251 D40 -2.98783 0.00000 0.00000 0.00029 0.00029 -2.98754 D41 -0.88637 0.00000 0.00000 0.00029 0.00029 -0.88609 D42 1.20886 0.00000 0.00000 0.00029 0.00029 1.20914 D43 -2.87815 0.00000 0.00000 -0.00003 -0.00003 -2.87818 D44 1.04265 0.00000 0.00000 -0.00005 -0.00005 1.04260 D45 -1.10177 -0.00002 0.00000 -0.00031 -0.00031 -1.10208 D46 1.59646 0.00000 0.00000 0.00025 0.00025 1.59672 Item Value Threshold Converged? Maximum Force 0.000076 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.003372 0.001800 NO RMS Displacement 0.001002 0.001200 YES Predicted change in Energy=-2.399298D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.010456 -1.080758 -1.118759 2 1 0 -2.459513 -0.594730 -1.984515 3 1 0 -1.228627 -1.757170 -1.461542 4 1 0 -2.780461 -1.659506 -0.609938 5 6 0 -1.431407 -0.033134 -0.182393 6 6 0 -0.259162 0.754443 -0.857117 7 1 0 -0.451510 1.824208 -0.794682 8 1 0 -0.215048 0.491639 -1.916615 9 6 0 1.082614 0.494294 -0.224367 10 1 0 0.660145 0.349535 1.025918 11 6 0 2.126302 1.576448 -0.274740 12 1 0 1.751445 2.478676 0.205988 13 1 0 3.033816 1.258882 0.231973 14 1 0 2.372420 1.813390 -1.313700 15 6 0 -2.501286 0.924690 0.321485 16 1 0 -2.085634 1.597755 1.069409 17 1 0 -2.891249 1.519200 -0.505506 18 1 0 -3.324181 0.368453 0.769139 19 8 0 -0.916420 -0.813502 0.906964 20 8 0 -0.214899 0.000322 1.780545 21 1 0 2.081508 -1.685431 0.879320 22 8 0 1.494961 -0.765380 -0.630460 23 8 0 2.566175 -1.211810 0.191479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089682 0.000000 3 H 1.089169 1.771962 0.000000 4 H 1.089383 1.768111 1.772838 0.000000 5 C 1.519736 2.149427 2.156303 2.155883 0.000000 6 C 2.550186 2.816529 2.759238 3.499314 1.565148 7 H 3.312728 3.361405 3.724900 4.194569 2.187421 8 H 2.516445 2.494480 2.508301 3.593908 2.182302 9 C 3.584384 4.102530 3.455651 4.439692 2.569093 10 H 3.711803 4.436959 3.767376 4.306976 2.445616 11 C 4.988575 5.354161 4.876172 5.887281 3.905966 12 H 5.345692 5.654758 5.440944 6.190998 4.073152 13 H 5.722156 6.206880 5.489352 6.559849 4.666821 14 H 5.255825 5.440277 5.073293 6.253677 4.377054 15 C 2.517348 2.761887 3.462834 2.761079 1.521829 16 H 3.459504 3.777993 4.289021 3.729979 2.157504 17 H 2.812767 2.615830 3.796435 3.182351 2.155292 18 H 2.718500 3.042693 3.726333 2.511992 2.156219 19 O 2.317735 3.284759 2.568619 2.547815 1.435578 20 O 3.577530 4.423579 3.824598 3.879632 2.309575 21 H 4.593704 5.478325 4.054845 5.085007 4.024660 22 O 3.553287 4.183354 3.015340 4.367964 3.049684 23 O 4.762294 5.511195 4.174975 5.424870 4.184461 6 7 8 9 10 6 C 0.000000 7 H 1.088712 0.000000 8 H 1.092496 1.757951 0.000000 9 C 1.506125 2.108902 2.132519 0.000000 10 H 2.134220 2.593264 3.073216 1.327647 0.000000 11 C 2.589458 2.641371 3.058511 1.504287 2.312281 12 H 2.854069 2.506527 3.510108 2.137829 2.529123 13 H 3.504894 3.677106 3.969914 2.144768 2.663001 14 H 2.873162 2.871250 2.967411 2.142490 3.247856 15 C 2.538742 2.501309 3.228547 3.650690 3.289631 16 H 2.785441 2.489273 3.693092 3.595731 3.016496 17 H 2.763397 2.475677 3.195178 4.113521 4.040516 18 H 3.491137 3.580083 4.110372 4.519151 3.992636 19 O 2.449984 3.173209 3.188717 2.643176 1.962744 20 O 2.743705 3.164544 3.729663 2.438692 1.207110 21 H 3.800912 4.640692 4.222684 2.639529 2.486534 22 O 2.331991 3.243714 2.481617 1.386261 2.164149 23 O 3.598365 4.392759 3.883426 2.298841 2.601353 11 12 13 14 15 11 C 0.000000 12 H 1.088867 0.000000 13 H 1.086824 1.770041 0.000000 14 H 1.093688 1.771345 1.770318 0.000000 15 C 4.711141 4.529231 5.545904 5.216956 0.000000 16 H 4.421267 4.030471 5.198548 5.059640 1.088657 17 H 5.023181 4.793894 5.976456 5.333473 1.090609 18 H 5.679498 5.525591 6.442479 6.235168 1.089472 19 O 4.045546 4.295033 4.511625 4.759032 2.424025 20 O 3.491360 3.533833 3.812637 4.422193 2.865462 21 H 3.460306 4.231087 3.161476 4.139531 5.303387 22 O 2.451385 3.359959 2.685052 2.808346 4.442131 23 O 2.860984 3.779375 2.514885 3.384514 5.500972 16 17 18 19 20 16 H 0.000000 17 H 1.770747 0.000000 18 H 1.770691 1.770980 0.000000 19 O 2.684699 3.366974 2.685763 0.000000 20 O 2.560694 3.833519 3.290303 1.384769 0.000000 21 H 5.308532 6.075830 5.783774 3.122274 2.987885 22 O 4.614610 4.947096 5.144762 2.860200 3.053337 23 O 5.504884 6.142286 6.125945 3.577574 3.424729 21 22 23 21 H 0.000000 22 O 1.862784 0.000000 23 O 0.965580 1.422104 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.013900 -0.989715 -1.182406 2 1 0 -2.457701 -0.447660 -2.017047 3 1 0 -1.235618 -1.648557 -1.565151 4 1 0 -2.788861 -1.593999 -0.712265 5 6 0 -1.430389 -0.006403 -0.181303 6 6 0 -0.251447 0.814000 -0.803171 7 1 0 -0.437041 1.879028 -0.674477 8 1 0 -0.206446 0.617538 -1.876915 9 6 0 1.087076 0.506035 -0.185168 10 1 0 0.660635 0.286326 1.052782 11 6 0 2.137843 1.582321 -0.165779 12 1 0 1.767644 2.455243 0.369563 13 1 0 3.042052 1.227781 0.321966 14 1 0 2.388018 1.882008 -1.187422 15 6 0 -2.495293 0.925141 0.379204 16 1 0 -2.077133 1.547469 1.168523 17 1 0 -2.879395 1.572657 -0.409858 18 1 0 -3.322848 0.347489 0.789594 19 8 0 -0.923106 -0.856605 0.858266 20 8 0 -0.218482 -0.103522 1.782363 21 1 0 2.069193 -1.744850 0.782342 22 8 0 1.492277 -0.728533 -0.668256 23 8 0 2.558581 -1.232434 0.126389 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0219607 0.9210192 0.8845765 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 621.0044402167 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 620.9890231244 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.65D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "24-mhp-avtz-17ooh-15-ts56.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000269 0.000095 -0.000010 Ang= 0.03 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7579 S= 0.5039 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.146435115 A.U. after 9 cycles NFock= 9 Conv=0.66D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7579 S= 0.5039 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7579, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000848 0.000001030 -0.000002663 2 1 0.000000678 0.000001043 -0.000001260 3 1 -0.000001263 0.000001875 -0.000001579 4 1 0.000000692 0.000000403 -0.000002033 5 6 0.000002456 -0.000009432 -0.000003661 6 6 -0.000005422 0.000012561 0.000006983 7 1 -0.000000208 -0.000000522 0.000000359 8 1 0.000001109 -0.000001483 0.000000756 9 6 -0.000003876 -0.000010659 0.000007946 10 1 -0.000008517 -0.000003466 -0.000002692 11 6 -0.000000585 -0.000000003 0.000003858 12 1 -0.000000524 -0.000000508 0.000002030 13 1 -0.000000466 0.000000489 0.000001422 14 1 -0.000000626 0.000000830 0.000001874 15 6 0.000000196 -0.000000222 -0.000000211 16 1 -0.000000427 -0.000001806 0.000000757 17 1 -0.000000023 -0.000000306 0.000000931 18 1 0.000000125 -0.000001423 -0.000000729 19 8 -0.000001853 -0.000002503 -0.000004034 20 8 0.000016618 0.000008615 -0.000008200 21 1 -0.000000020 -0.000000232 -0.000000123 22 8 -0.000000024 0.000007931 0.000000648 23 8 0.000002808 -0.000002214 -0.000000381 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016618 RMS 0.000004190 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000036265 RMS 0.000007155 Search for a saddle point. Step number 19 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 5 6 7 8 14 15 16 17 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.19853 -0.00038 0.00251 0.00318 0.00346 Eigenvalues --- 0.01082 0.01552 0.01995 0.03222 0.03600 Eigenvalues --- 0.03807 0.04359 0.04383 0.04463 0.04513 Eigenvalues --- 0.04571 0.04834 0.05614 0.05642 0.07059 Eigenvalues --- 0.07539 0.07872 0.10874 0.12014 0.12028 Eigenvalues --- 0.12285 0.12369 0.13193 0.13975 0.14169 Eigenvalues --- 0.14574 0.15096 0.15473 0.16550 0.17732 Eigenvalues --- 0.18520 0.19269 0.22045 0.23094 0.24729 Eigenvalues --- 0.25922 0.26431 0.27384 0.28368 0.29364 Eigenvalues --- 0.31217 0.31431 0.32079 0.32379 0.32840 Eigenvalues --- 0.33089 0.33167 0.33318 0.33377 0.33544 Eigenvalues --- 0.33779 0.33865 0.34160 0.42013 0.47768 Eigenvalues --- 0.61933 0.69549 1.28867 Eigenvectors required to have negative eigenvalues: R13 R20 A15 R12 D29 1 -0.93612 0.16084 0.08783 -0.08674 0.07963 D33 A11 A18 D44 A35 1 0.07416 0.06878 -0.06245 -0.05776 0.05731 RFO step: Lambda0=4.087030575D-10 Lambda=-3.79006069D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.13285827 RMS(Int)= 0.00518116 Iteration 2 RMS(Cart)= 0.01104372 RMS(Int)= 0.00003560 Iteration 3 RMS(Cart)= 0.00005127 RMS(Int)= 0.00001123 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001123 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05920 0.00000 0.00000 0.00007 0.00007 2.05927 R2 2.05823 0.00000 0.00000 -0.00102 -0.00102 2.05721 R3 2.05864 0.00000 0.00000 0.00020 0.00020 2.05884 R4 2.87188 0.00000 0.00000 0.00050 0.00050 2.87239 R5 2.95770 -0.00001 0.00000 -0.00847 -0.00847 2.94923 R6 2.87584 0.00000 0.00000 -0.00071 -0.00071 2.87513 R7 2.71285 -0.00001 0.00000 0.00544 0.00544 2.71829 R8 2.05737 0.00000 0.00000 -0.00043 -0.00043 2.05694 R9 2.06452 0.00000 0.00000 0.00104 0.00104 2.06556 R10 2.84616 0.00000 0.00000 -0.00008 -0.00008 2.84609 R11 2.84269 0.00000 0.00000 -0.00034 -0.00034 2.84235 R12 2.61965 0.00000 0.00000 -0.00539 -0.00539 2.61427 R13 2.28111 0.00000 0.00000 -0.00633 -0.00633 2.27478 R14 2.05766 0.00000 0.00000 -0.00026 -0.00026 2.05740 R15 2.05380 0.00000 0.00000 -0.00001 -0.00001 2.05379 R16 2.06677 0.00000 0.00000 -0.00007 -0.00007 2.06670 R17 2.05726 0.00000 0.00000 0.00090 0.00090 2.05817 R18 2.06095 0.00000 0.00000 0.00050 0.00050 2.06145 R19 2.05880 0.00000 0.00000 -0.00008 -0.00008 2.05873 R20 2.61683 0.00000 0.00000 0.00247 0.00247 2.61930 R21 1.82468 0.00000 0.00000 0.00005 0.00005 1.82473 R22 2.68739 0.00000 0.00000 0.00301 0.00301 2.69040 A1 1.89945 0.00000 0.00000 0.00203 0.00202 1.90147 A2 1.89311 0.00000 0.00000 -0.00125 -0.00126 1.89186 A3 1.91673 0.00000 0.00000 0.00043 0.00043 1.91715 A4 1.90122 0.00000 0.00000 0.00041 0.00041 1.90163 A5 1.92678 0.00000 0.00000 0.00128 0.00128 1.92806 A6 1.92597 0.00000 0.00000 -0.00287 -0.00287 1.92310 A7 1.94619 0.00001 0.00000 0.00658 0.00657 1.95276 A8 1.94981 -0.00001 0.00000 0.00128 0.00129 1.95110 A9 1.80236 0.00001 0.00000 0.00037 0.00036 1.80272 A10 1.93111 0.00000 0.00000 -0.00506 -0.00507 1.92605 A11 1.90920 -0.00002 0.00000 0.00272 0.00269 1.91189 A12 1.92099 0.00001 0.00000 -0.00559 -0.00559 1.91540 A13 1.91494 0.00001 0.00000 0.00696 0.00691 1.92185 A14 1.90421 0.00001 0.00000 -0.00242 -0.00240 1.90181 A15 1.98146 -0.00003 0.00000 -0.00865 -0.00865 1.97280 A16 1.87456 0.00000 0.00000 0.00075 0.00077 1.87534 A17 1.87866 0.00001 0.00000 -0.00894 -0.00893 1.86973 A18 1.90700 0.00001 0.00000 0.01278 0.01279 1.91979 A19 2.07119 0.00000 0.00000 -0.00267 -0.00269 2.06850 A20 1.87431 0.00000 0.00000 0.00846 0.00845 1.88277 A21 2.02362 0.00000 0.00000 0.00125 0.00124 2.02485 A22 1.92031 0.00000 0.00000 0.00082 0.00082 1.92112 A23 1.93214 0.00000 0.00000 -0.00049 -0.00049 1.93164 A24 1.92175 0.00000 0.00000 -0.00034 -0.00034 1.92141 A25 1.90047 0.00000 0.00000 -0.00035 -0.00035 1.90012 A26 1.89374 0.00000 0.00000 0.00039 0.00039 1.89413 A27 1.89473 0.00000 0.00000 -0.00001 -0.00001 1.89472 A28 1.92642 0.00000 0.00000 -0.00622 -0.00622 1.92020 A29 1.92133 0.00000 0.00000 0.00341 0.00341 1.92474 A30 1.92379 0.00000 0.00000 0.00213 0.00213 1.92592 A31 1.89700 0.00000 0.00000 -0.00088 -0.00088 1.89612 A32 1.89837 0.00000 0.00000 0.00198 0.00199 1.90036 A33 1.89633 0.00000 0.00000 -0.00039 -0.00040 1.89592 A34 1.91875 -0.00004 0.00000 0.00080 0.00080 1.91955 A35 1.71417 -0.00002 0.00000 -0.00744 -0.00744 1.70672 A36 1.91772 0.00000 0.00000 0.00206 0.00206 1.91978 A37 1.75953 0.00000 0.00000 -0.00136 -0.00136 1.75817 D1 -1.11837 -0.00001 0.00000 -0.04595 -0.04595 -1.16433 D2 1.05268 0.00000 0.00000 -0.04668 -0.04667 1.00601 D3 3.11654 0.00001 0.00000 -0.05244 -0.05244 3.06410 D4 0.97609 -0.00001 0.00000 -0.04236 -0.04236 0.93373 D5 -3.13604 0.00000 0.00000 -0.04308 -0.04308 3.10406 D6 -1.07218 0.00001 0.00000 -0.04884 -0.04884 -1.12103 D7 3.07870 -0.00001 0.00000 -0.04288 -0.04288 3.03581 D8 -1.03343 0.00000 0.00000 -0.04361 -0.04360 -1.07704 D9 1.03043 0.00001 0.00000 -0.04937 -0.04937 0.98106 D10 2.20886 0.00000 0.00000 0.21059 0.21059 2.41945 D11 0.15962 -0.00001 0.00000 0.20708 0.20707 0.36669 D12 -1.97166 -0.00001 0.00000 0.19831 0.19829 -1.77337 D13 0.02733 0.00000 0.00000 0.20785 0.20786 0.23519 D14 -2.02191 0.00000 0.00000 0.20434 0.20435 -1.81756 D15 2.13000 0.00000 0.00000 0.19557 0.19556 2.32556 D16 -2.09179 0.00000 0.00000 0.21628 0.21630 -1.87549 D17 2.14215 0.00000 0.00000 0.21277 0.21278 2.35494 D18 0.01087 0.00000 0.00000 0.20400 0.20400 0.21487 D19 3.03693 0.00000 0.00000 -0.04755 -0.04755 2.98938 D20 -1.15212 0.00000 0.00000 -0.05043 -0.05043 -1.20255 D21 0.93951 0.00000 0.00000 -0.04740 -0.04740 0.89211 D22 -1.06679 0.00001 0.00000 -0.04181 -0.04182 -1.10861 D23 1.02735 0.00001 0.00000 -0.04469 -0.04470 0.98265 D24 3.11898 0.00001 0.00000 -0.04166 -0.04167 3.07731 D25 1.04536 -0.00001 0.00000 -0.04539 -0.04538 0.99998 D26 3.13950 -0.00001 0.00000 -0.04827 -0.04826 3.09124 D27 -1.05206 -0.00001 0.00000 -0.04524 -0.04523 -1.09729 D28 3.02330 -0.00001 0.00000 -0.10879 -0.10879 2.91451 D29 0.94919 -0.00002 0.00000 -0.11785 -0.11785 0.83134 D30 -1.17604 -0.00001 0.00000 -0.10975 -0.10974 -1.28578 D31 -2.63789 0.00000 0.00000 -0.12397 -0.12401 -2.76190 D32 1.30776 0.00000 0.00000 -0.13223 -0.13227 1.17549 D33 -0.51485 0.00000 0.00000 -0.12704 -0.12700 -0.64185 D34 -2.85239 0.00000 0.00000 -0.13530 -0.13527 -2.98765 D35 1.51557 0.00000 0.00000 -0.12429 -0.12429 1.39128 D36 -0.82196 0.00000 0.00000 -0.13255 -0.13256 -0.95452 D37 1.02399 0.00000 0.00000 -0.00908 -0.00907 1.01491 D38 3.12544 0.00000 0.00000 -0.00930 -0.00930 3.11614 D39 -1.06251 0.00000 0.00000 -0.00985 -0.00985 -1.07236 D40 -2.98754 0.00000 0.00000 0.00277 0.00277 -2.98477 D41 -0.88609 0.00000 0.00000 0.00255 0.00255 -0.88354 D42 1.20914 0.00000 0.00000 0.00200 0.00200 1.21114 D43 -2.87818 0.00000 0.00000 0.00660 0.00662 -2.87157 D44 1.04260 0.00000 0.00000 0.00078 0.00076 1.04336 D45 -1.10208 0.00001 0.00000 -0.03753 -0.03753 -1.13961 D46 1.59672 0.00000 0.00000 0.01159 0.01159 1.60831 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.456436 0.001800 NO RMS Displacement 0.134023 0.001200 NO Predicted change in Energy=-1.068334D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.885608 -1.105923 -1.083162 2 1 0 -2.359343 -0.675412 -1.965049 3 1 0 -1.035479 -1.708932 -1.397450 4 1 0 -2.609583 -1.748358 -0.583032 5 6 0 -1.433629 0.003008 -0.147003 6 6 0 -0.284776 0.856988 -0.768726 7 1 0 -0.447216 1.912573 -0.558600 8 1 0 -0.297838 0.733174 -1.854659 9 6 0 1.074226 0.500728 -0.226064 10 1 0 0.680612 0.385151 1.057513 11 6 0 2.178351 1.516694 -0.331232 12 1 0 1.889469 2.436236 0.175049 13 1 0 3.091797 1.138825 0.120443 14 1 0 2.378593 1.746470 -1.381556 15 6 0 -2.591774 0.897341 0.269757 16 1 0 -2.270980 1.581595 1.054043 17 1 0 -2.942885 1.482480 -0.581323 18 1 0 -3.419481 0.295684 0.643617 19 8 0 -0.936080 -0.712627 0.997316 20 8 0 -0.220919 0.145185 1.818236 21 1 0 1.991813 -1.754651 0.806509 22 8 0 1.382222 -0.777007 -0.657756 23 8 0 2.468041 -1.298710 0.101017 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089720 0.000000 3 H 1.088630 1.772836 0.000000 4 H 1.089491 1.767429 1.772747 0.000000 5 C 1.520002 2.149998 2.157053 2.154129 0.000000 6 C 2.552362 2.843108 2.746415 3.496717 1.560667 7 H 3.384591 3.511694 3.763645 4.251922 2.188347 8 H 2.549215 2.499220 2.591724 3.622043 2.176982 9 C 3.475135 4.024521 3.271941 4.330850 2.557990 10 H 3.659410 4.416107 3.654723 4.250721 2.463109 11 C 4.894822 5.297674 4.676557 5.800713 3.920660 12 H 5.327400 5.684608 5.311355 6.190878 4.131258 13 H 5.591254 6.111927 5.239096 6.429341 4.673444 14 H 5.138929 5.352944 4.857566 6.142748 4.369990 15 C 2.518357 2.742614 3.463277 2.779800 1.521453 16 H 3.455272 3.770518 4.285306 3.726023 2.153045 17 H 2.840687 2.629014 3.806490 3.247984 2.157620 18 H 2.701672 2.978600 3.723963 2.517679 2.157394 19 O 2.320490 3.286742 2.595651 2.524054 1.438456 20 O 3.571354 4.422611 3.800249 3.880374 2.313665 21 H 4.361892 5.270565 3.744867 4.806632 3.966384 22 O 3.311778 3.964675 2.694608 4.108967 2.966194 23 O 4.515939 5.287793 3.832537 5.143186 4.120559 6 7 8 9 10 6 C 0.000000 7 H 1.088485 0.000000 8 H 1.093047 1.758711 0.000000 9 C 1.506085 2.102064 2.142175 0.000000 10 H 2.118905 2.493359 3.091801 1.347539 0.000000 11 C 2.587201 2.664961 3.011021 1.504107 2.335000 12 H 2.848171 2.504508 3.435760 2.138154 2.539100 13 H 3.503042 3.685701 3.944009 2.144254 2.694427 14 H 2.874069 2.947887 2.900669 2.142057 3.268851 15 C 2.530279 2.513166 3.130852 3.720578 3.404615 16 H 2.791513 2.456885 3.615751 3.741304 3.184868 17 H 2.737133 2.532560 3.029705 4.150569 4.125487 18 H 3.483697 3.590824 4.022118 4.581680 4.121902 19 O 2.450876 3.090557 3.260591 2.647682 1.955104 20 O 2.683863 2.970560 3.720459 2.446013 1.203761 21 H 3.805902 4.610957 4.302743 2.644788 2.522103 22 O 2.336908 3.254308 2.556527 1.383411 2.187469 23 O 3.602983 4.387044 3.950102 2.299494 2.635370 11 12 13 14 15 11 C 0.000000 12 H 1.088728 0.000000 13 H 1.086820 1.769702 0.000000 14 H 1.093652 1.771450 1.770280 0.000000 15 C 4.847564 4.739062 5.690657 5.305883 0.000000 16 H 4.660445 4.337324 5.461413 5.251462 1.089136 17 H 5.127452 4.983312 6.085060 5.387781 1.090873 18 H 5.811791 5.743385 6.586451 6.310607 1.089432 19 O 4.053960 4.309894 4.518913 4.763743 2.421294 20 O 3.501107 3.521750 3.852779 4.422697 2.929928 21 H 3.468565 4.239428 3.170624 4.146695 5.322634 22 O 2.449796 3.357945 2.683030 2.807949 4.410937 23 O 2.863085 3.780217 2.516153 3.388089 5.518408 16 17 18 19 20 16 H 0.000000 17 H 1.770791 0.000000 18 H 1.772306 1.770905 0.000000 19 O 2.654926 3.367174 2.703530 0.000000 20 O 2.617253 3.867213 3.410744 1.386076 0.000000 21 H 5.418784 6.062700 5.788999 3.113644 3.086932 22 O 4.673237 4.880335 5.089262 2.849199 3.090476 23 O 5.626965 6.121986 6.123676 3.568596 3.502025 21 22 23 21 H 0.000000 22 O 1.863186 0.000000 23 O 0.965606 1.423696 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.816156 -1.190147 -1.088627 2 1 0 -2.266337 -0.807461 -2.004257 3 1 0 -0.948285 -1.794349 -1.347189 4 1 0 -2.547609 -1.819588 -0.582888 5 6 0 -1.409821 -0.033006 -0.190671 6 6 0 -0.252559 0.808415 -0.813918 7 1 0 -0.435727 1.870010 -0.658147 8 1 0 -0.228341 0.634848 -1.892825 9 6 0 1.092488 0.497379 -0.211924 10 1 0 0.658523 0.434902 1.062294 11 6 0 2.185961 1.523585 -0.328362 12 1 0 1.868506 2.460991 0.125314 13 1 0 3.089001 1.180252 0.169453 14 1 0 2.417512 1.707965 -1.381198 15 6 0 -2.592725 0.862346 0.146824 16 1 0 -2.306903 1.586421 0.908557 17 1 0 -2.923411 1.402693 -0.741250 18 1 0 -3.424240 0.266331 0.521270 19 8 0 -0.940689 -0.688125 1.000920 20 8 0 -0.264241 0.216781 1.803896 21 1 0 2.005390 -1.694644 0.952788 22 8 0 1.431327 -0.794111 -0.573958 23 8 0 2.498452 -1.264521 0.242662 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0044247 0.9334850 0.8956739 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 622.0777006566 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 622.0621891139 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.58D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "24-mhp-avtz-17ooh-15-ts56.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998026 0.061691 0.011048 -0.004057 Ang= 7.20 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7581 S= 0.5040 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.146154557 A.U. after 18 cycles NFock= 18 Conv=0.27D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7581 S= 0.5041 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7581, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000063087 0.000100013 -0.000266178 2 1 -0.000064593 0.000006501 -0.000033873 3 1 -0.000181552 -0.000084377 -0.000042109 4 1 -0.000036464 0.000066297 0.000045442 5 6 -0.000422668 0.001119615 0.000376622 6 6 0.000390797 -0.002159197 -0.000320623 7 1 -0.000240001 0.000103410 0.000113326 8 1 -0.000207621 0.000040733 -0.000021784 9 6 -0.000364793 0.000387778 -0.000300260 10 1 -0.001963888 0.000558472 0.001859668 11 6 -0.000159110 -0.000240488 0.000922226 12 1 -0.000007673 0.000060575 -0.000023383 13 1 0.000056197 0.000050467 0.000003002 14 1 -0.000101801 -0.000073898 -0.000050081 15 6 0.000115440 0.000210135 -0.000056446 16 1 -0.000078219 0.000040774 0.000018611 17 1 -0.000026856 0.000007360 -0.000032699 18 1 0.000031752 0.000022458 0.000069290 19 8 -0.000081220 -0.000355879 -0.000480093 20 8 0.002973492 0.000083924 -0.002036850 21 1 0.000001449 0.000006559 -0.000152402 22 8 0.000683442 -0.000320918 0.000673528 23 8 -0.000379195 0.000369685 -0.000264934 ------------------------------------------------------------------- Cartesian Forces: Max 0.002973492 RMS 0.000665467 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002534718 RMS 0.000515973 Search for a saddle point. Step number 20 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 12 13 14 15 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.19990 0.00114 0.00149 0.00299 0.00336 Eigenvalues --- 0.01062 0.01311 0.01845 0.03190 0.03611 Eigenvalues --- 0.03833 0.04355 0.04381 0.04459 0.04504 Eigenvalues --- 0.04571 0.04806 0.05614 0.05642 0.07122 Eigenvalues --- 0.07555 0.07871 0.10867 0.12014 0.12028 Eigenvalues --- 0.12289 0.12369 0.13195 0.13976 0.14166 Eigenvalues --- 0.14570 0.15086 0.15472 0.16555 0.17728 Eigenvalues --- 0.18480 0.19262 0.22046 0.23103 0.24735 Eigenvalues --- 0.25925 0.26444 0.27384 0.28374 0.29374 Eigenvalues --- 0.31210 0.31438 0.32079 0.32376 0.32840 Eigenvalues --- 0.33089 0.33167 0.33320 0.33377 0.33543 Eigenvalues --- 0.33779 0.33863 0.34161 0.42011 0.47768 Eigenvalues --- 0.61902 0.69617 1.29130 Eigenvectors required to have negative eigenvalues: R13 R20 R12 A15 D33 1 -0.93548 0.16195 -0.08734 0.08590 0.07820 D29 A11 A18 D15 D35 1 0.07367 0.06759 -0.06277 0.06255 0.06015 RFO step: Lambda0=2.079964109D-05 Lambda=-6.10477970D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09177191 RMS(Int)= 0.00215828 Iteration 2 RMS(Cart)= 0.00543091 RMS(Int)= 0.00000807 Iteration 3 RMS(Cart)= 0.00001133 RMS(Int)= 0.00000527 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000527 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05927 0.00006 0.00000 0.00007 0.00007 2.05934 R2 2.05721 -0.00008 0.00000 0.00077 0.00077 2.05799 R3 2.05884 0.00001 0.00000 -0.00007 -0.00007 2.05877 R4 2.87239 0.00019 0.00000 -0.00008 -0.00008 2.87231 R5 2.94923 -0.00144 0.00000 0.00444 0.00444 2.95367 R6 2.87513 0.00013 0.00000 0.00046 0.00046 2.87559 R7 2.71829 -0.00034 0.00000 -0.00316 -0.00316 2.71513 R8 2.05694 0.00016 0.00000 0.00084 0.00084 2.05778 R9 2.06556 0.00002 0.00000 -0.00085 -0.00085 2.06471 R10 2.84609 -0.00001 0.00000 -0.00033 -0.00033 2.84576 R11 2.84235 -0.00035 0.00000 0.00012 0.00012 2.84247 R12 2.61427 -0.00006 0.00000 0.00427 0.00427 2.61854 R13 2.27478 -0.00253 0.00000 0.00573 0.00573 2.28051 R14 2.05740 0.00004 0.00000 0.00031 0.00031 2.05771 R15 2.05379 0.00003 0.00000 -0.00001 -0.00001 2.05379 R16 2.06670 0.00001 0.00000 0.00014 0.00014 2.06684 R17 2.05817 0.00002 0.00000 -0.00053 -0.00053 2.05764 R18 2.06145 0.00004 0.00000 -0.00028 -0.00028 2.06117 R19 2.05873 -0.00001 0.00000 0.00009 0.00009 2.05882 R20 2.61930 0.00081 0.00000 -0.00184 -0.00184 2.61747 R21 1.82473 -0.00012 0.00000 -0.00006 -0.00006 1.82467 R22 2.69040 -0.00065 0.00000 -0.00256 -0.00256 2.68784 A1 1.90147 -0.00008 0.00000 -0.00128 -0.00128 1.90019 A2 1.89186 0.00001 0.00000 0.00063 0.00062 1.89248 A3 1.91715 -0.00001 0.00000 -0.00028 -0.00028 1.91687 A4 1.90163 -0.00006 0.00000 -0.00032 -0.00032 1.90130 A5 1.92806 0.00030 0.00000 -0.00049 -0.00049 1.92757 A6 1.92310 -0.00017 0.00000 0.00174 0.00174 1.92484 A7 1.95276 0.00047 0.00000 -0.00444 -0.00444 1.94832 A8 1.95110 -0.00053 0.00000 -0.00073 -0.00072 1.95038 A9 1.80272 0.00029 0.00000 -0.00099 -0.00100 1.80172 A10 1.92605 0.00027 0.00000 0.00398 0.00398 1.93003 A11 1.91189 -0.00122 0.00000 -0.00278 -0.00280 1.90909 A12 1.91540 0.00070 0.00000 0.00472 0.00472 1.92012 A13 1.92185 -0.00027 0.00000 -0.00793 -0.00793 1.91392 A14 1.90181 0.00044 0.00000 0.00416 0.00416 1.90597 A15 1.97280 -0.00086 0.00000 0.00660 0.00659 1.97940 A16 1.87534 -0.00008 0.00000 -0.00135 -0.00135 1.87399 A17 1.86973 0.00001 0.00000 0.00298 0.00299 1.87272 A18 1.91979 0.00079 0.00000 -0.00497 -0.00499 1.91481 A19 2.06850 0.00008 0.00000 0.00184 0.00183 2.07034 A20 1.88277 0.00044 0.00000 -0.00514 -0.00514 1.87763 A21 2.02485 -0.00026 0.00000 -0.00086 -0.00087 2.02399 A22 1.92112 0.00005 0.00000 -0.00022 -0.00022 1.92090 A23 1.93164 0.00015 0.00000 0.00026 0.00026 1.93190 A24 1.92141 -0.00024 0.00000 0.00014 0.00014 1.92154 A25 1.90012 -0.00003 0.00000 0.00024 0.00024 1.90037 A26 1.89413 0.00003 0.00000 -0.00066 -0.00066 1.89347 A27 1.89472 0.00004 0.00000 0.00023 0.00023 1.89495 A28 1.92020 0.00012 0.00000 0.00435 0.00435 1.92456 A29 1.92474 -0.00001 0.00000 -0.00243 -0.00243 1.92231 A30 1.92592 -0.00001 0.00000 -0.00124 -0.00124 1.92468 A31 1.89612 -0.00004 0.00000 0.00055 0.00055 1.89668 A32 1.90036 -0.00008 0.00000 -0.00156 -0.00156 1.89880 A33 1.89592 0.00001 0.00000 0.00030 0.00030 1.89622 A34 1.91955 -0.00055 0.00000 0.00023 0.00023 1.91978 A35 1.70672 0.00178 0.00000 0.00769 0.00769 1.71441 A36 1.91978 -0.00020 0.00000 -0.00168 -0.00168 1.91810 A37 1.75817 -0.00011 0.00000 0.00074 0.00074 1.75891 D1 -1.16433 -0.00050 0.00000 0.02922 0.02922 -1.13511 D2 1.00601 -0.00019 0.00000 0.03054 0.03054 1.03655 D3 3.06410 0.00054 0.00000 0.03518 0.03518 3.09929 D4 0.93373 -0.00042 0.00000 0.02714 0.02714 0.96086 D5 3.10406 -0.00011 0.00000 0.02846 0.02847 3.13253 D6 -1.12103 0.00063 0.00000 0.03311 0.03311 -1.08792 D7 3.03581 -0.00040 0.00000 0.02754 0.02754 3.06335 D8 -1.07704 -0.00009 0.00000 0.02887 0.02887 -1.04817 D9 0.98106 0.00064 0.00000 0.03351 0.03351 1.01457 D10 2.41945 -0.00006 0.00000 -0.14099 -0.14099 2.27846 D11 0.36669 -0.00006 0.00000 -0.13722 -0.13722 0.22947 D12 -1.77337 -0.00082 0.00000 -0.13835 -0.13837 -1.91174 D13 0.23519 0.00008 0.00000 -0.13976 -0.13976 0.09544 D14 -1.81756 0.00008 0.00000 -0.13599 -0.13599 -1.95355 D15 2.32556 -0.00068 0.00000 -0.13713 -0.13714 2.18842 D16 -1.87549 -0.00017 0.00000 -0.14636 -0.14635 -2.02184 D17 2.35494 -0.00017 0.00000 -0.14259 -0.14258 2.21236 D18 0.21487 -0.00092 0.00000 -0.14373 -0.14373 0.07114 D19 2.98938 0.00002 0.00000 0.02749 0.02749 3.01686 D20 -1.20255 0.00004 0.00000 0.02940 0.02940 -1.17315 D21 0.89211 0.00004 0.00000 0.02742 0.02742 0.91954 D22 -1.10861 0.00044 0.00000 0.02415 0.02415 -1.08446 D23 0.98265 0.00047 0.00000 0.02607 0.02606 1.00871 D24 3.07731 0.00047 0.00000 0.02409 0.02408 3.10139 D25 0.99998 -0.00045 0.00000 0.02629 0.02630 1.02627 D26 3.09124 -0.00043 0.00000 0.02820 0.02821 3.11945 D27 -1.09729 -0.00043 0.00000 0.02622 0.02623 -1.07105 D28 2.91451 0.00017 0.00000 0.07446 0.07446 2.98897 D29 0.83134 0.00004 0.00000 0.08145 0.08145 0.91279 D30 -1.28578 0.00004 0.00000 0.07530 0.07531 -1.21047 D31 -2.76190 0.00081 0.00000 0.08460 0.08459 -2.67730 D32 1.17549 0.00065 0.00000 0.08962 0.08961 1.26510 D33 -0.64185 -0.00006 0.00000 0.08082 0.08083 -0.56103 D34 -2.98765 -0.00022 0.00000 0.08584 0.08585 -2.90181 D35 1.39128 0.00026 0.00000 0.07827 0.07828 1.46956 D36 -0.95452 0.00010 0.00000 0.08329 0.08330 -0.87122 D37 1.01491 -0.00032 0.00000 0.01370 0.01370 1.02861 D38 3.11614 -0.00023 0.00000 0.01402 0.01402 3.13017 D39 -1.07236 -0.00024 0.00000 0.01456 0.01456 -1.05780 D40 -2.98477 0.00018 0.00000 0.00658 0.00658 -2.97820 D41 -0.88354 0.00027 0.00000 0.00690 0.00690 -0.87664 D42 1.21114 0.00026 0.00000 0.00744 0.00744 1.21858 D43 -2.87157 0.00001 0.00000 -0.00561 -0.00561 -2.87717 D44 1.04336 -0.00031 0.00000 -0.00220 -0.00221 1.04115 D45 -1.13961 0.00173 0.00000 0.03153 0.03153 -1.10808 D46 1.60831 0.00014 0.00000 -0.00617 -0.00617 1.60214 Item Value Threshold Converged? Maximum Force 0.002535 0.000450 NO RMS Force 0.000516 0.000300 NO Maximum Displacement 0.306227 0.001800 NO RMS Displacement 0.092290 0.001200 NO Predicted change in Energy=-3.723732D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.973207 -1.090409 -1.108912 2 1 0 -2.433443 -0.621440 -1.978289 3 1 0 -1.169452 -1.743747 -1.445267 4 1 0 -2.727697 -1.690527 -0.601455 5 6 0 -1.432328 -0.022122 -0.172698 6 6 0 -0.267632 0.785477 -0.831699 7 1 0 -0.451613 1.852703 -0.717901 8 1 0 -0.242731 0.571125 -1.902774 9 6 0 1.079645 0.496073 -0.224362 10 1 0 0.668211 0.367849 1.029121 11 6 0 2.143558 1.557211 -0.292245 12 1 0 1.798194 2.464452 0.201039 13 1 0 3.055267 1.218435 0.192715 14 1 0 2.371375 1.794777 -1.335270 15 6 0 -2.530245 0.916503 0.305962 16 1 0 -2.144135 1.590585 1.068941 17 1 0 -2.905811 1.511178 -0.527697 18 1 0 -3.357317 0.346202 0.727474 19 8 0 -0.919181 -0.782911 0.932848 20 8 0 -0.211540 0.044363 1.789219 21 1 0 2.053434 -1.705369 0.863729 22 8 0 1.460089 -0.771612 -0.634632 23 8 0 2.536093 -1.238285 0.170038 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089755 0.000000 3 H 1.089040 1.772388 0.000000 4 H 1.089453 1.767825 1.772844 0.000000 5 C 1.519962 2.149784 2.156972 2.155317 0.000000 6 C 2.550447 2.825742 2.754400 3.497932 1.563015 7 H 3.336173 3.411394 3.738825 4.212909 2.184953 8 H 2.526947 2.495422 2.535105 3.603270 2.181798 9 C 3.552360 4.082509 3.400859 4.406730 2.565385 10 H 3.697944 4.432094 3.736099 4.292770 2.451267 11 C 4.962317 5.342115 4.816827 5.862810 3.910952 12 H 5.345697 5.672649 5.406125 6.196091 4.093776 13 H 5.684237 6.182583 5.413479 6.521920 4.670226 14 H 5.220242 5.416442 5.007065 6.219836 4.372739 15 C 2.517907 2.755438 3.463450 2.767490 1.521694 16 H 3.458322 3.776554 4.288242 3.727796 2.156191 17 H 2.824149 2.622099 3.801502 3.207504 2.155966 18 H 2.711443 3.018447 3.724976 2.512119 2.156747 19 O 2.318256 3.285389 2.577067 2.539406 1.436785 20 O 3.576359 4.424281 3.817962 3.880234 2.311680 21 H 4.525851 5.420704 3.964837 5.000620 4.007248 22 O 3.480531 4.121596 2.918332 4.287547 3.023440 23 O 4.689495 5.449045 4.073790 5.339214 4.164718 6 7 8 9 10 6 C 0.000000 7 H 1.088932 0.000000 8 H 1.092597 1.757839 0.000000 9 C 1.505911 2.104466 2.138079 0.000000 10 H 2.124351 2.551644 3.076873 1.325496 0.000000 11 C 2.588517 2.646396 3.043114 1.504172 2.310247 12 H 2.855371 2.506057 3.489426 2.138176 2.521573 13 H 3.504074 3.678278 3.960666 2.144491 2.668541 14 H 2.869952 2.890287 2.941587 2.142268 3.244570 15 C 2.535914 2.499095 3.198518 3.672779 3.324770 16 H 2.789605 2.475104 3.672291 3.641887 3.066913 17 H 2.753007 2.485136 3.141103 4.123871 4.062575 18 H 3.488572 3.577956 4.082822 4.540383 4.036872 19 O 2.449078 3.144846 3.214304 2.640121 1.962990 20 O 2.724263 3.100546 3.729513 2.434277 1.206794 21 H 3.803437 4.629978 4.255390 2.641695 2.498885 22 O 2.334176 3.247856 2.512115 1.385671 2.166452 23 O 3.599994 4.389650 3.910547 2.298867 2.608960 11 12 13 14 15 11 C 0.000000 12 H 1.088895 0.000000 13 H 1.086817 1.769989 0.000000 14 H 1.093727 1.771227 1.770485 0.000000 15 C 4.755290 4.598101 5.594812 5.243174 0.000000 16 H 4.498694 4.130236 5.285834 5.119741 1.088855 17 H 5.055065 4.854632 6.011584 5.346147 1.090723 18 H 5.724159 5.598519 6.493688 6.258689 1.089479 19 O 4.044428 4.297097 4.511033 4.755690 2.424153 20 O 3.488221 3.523943 3.820902 4.415634 2.887399 21 H 3.462489 4.229860 3.162682 4.145805 5.309936 22 O 2.451076 3.359281 2.681302 2.812060 4.433645 23 O 2.860522 3.775674 2.511081 3.390066 5.507210 16 17 18 19 20 16 H 0.000000 17 H 1.770794 0.000000 18 H 1.771129 1.771011 0.000000 19 O 2.674419 3.367898 2.694732 0.000000 20 O 2.577698 3.844314 3.333816 1.385103 0.000000 21 H 5.340880 6.072590 5.788241 3.113221 3.008022 22 O 4.633850 4.927844 5.129546 2.849219 3.055358 23 O 5.542117 6.136831 6.128100 3.567655 3.437501 21 22 23 21 H 0.000000 22 O 1.862538 0.000000 23 O 0.965575 1.422344 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.957397 -1.048652 -1.160351 2 1 0 -2.408794 -0.550267 -2.017916 3 1 0 -1.150749 -1.691024 -1.510613 4 1 0 -2.717185 -1.664830 -0.680812 5 6 0 -1.425137 -0.012976 -0.183439 6 6 0 -0.253554 0.815295 -0.803420 7 1 0 -0.438034 1.878252 -0.655563 8 1 0 -0.218247 0.637098 -1.880808 9 6 0 1.087519 0.504393 -0.192986 10 1 0 0.663706 0.334418 1.051373 11 6 0 2.152657 1.566252 -0.214665 12 1 0 1.802980 2.456686 0.305475 13 1 0 3.059359 1.210518 0.267533 14 1 0 2.390855 1.838587 -1.246815 15 6 0 -2.527168 0.909997 0.315762 16 1 0 -2.148193 1.557664 1.104755 17 1 0 -2.894178 1.532738 -0.501045 18 1 0 -3.358672 0.326579 0.709701 19 8 0 -0.923322 -0.811013 0.900845 20 8 0 -0.223661 -0.013676 1.791484 21 1 0 2.049299 -1.733309 0.829864 22 8 0 1.471252 -0.749106 -0.641956 23 8 0 2.539023 -1.243575 0.157060 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0186931 0.9252731 0.8885262 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 621.4893526280 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 621.4739019084 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.62D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "24-mhp-avtz-17ooh-15-ts56.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998961 -0.044671 -0.008447 0.003017 Ang= -5.22 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7581 S= 0.5040 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.146416531 A.U. after 16 cycles NFock= 16 Conv=0.45D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7579 S= 0.5039 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7579, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000048963 0.000041855 -0.000018159 2 1 0.000018362 -0.000007156 0.000018940 3 1 0.000012418 0.000019134 0.000013687 4 1 0.000011288 0.000002253 -0.000012660 5 6 -0.000009385 -0.000148064 0.000059355 6 6 0.000015127 0.000456858 0.000078330 7 1 0.000057460 -0.000010091 -0.000175361 8 1 0.000047486 -0.000169313 0.000050065 9 6 0.000246574 0.000026025 -0.000474379 10 1 0.000260516 -0.000212822 0.000101523 11 6 0.000005926 0.000116218 -0.000157898 12 1 -0.000008883 -0.000014204 -0.000020249 13 1 -0.000032117 0.000002271 0.000023961 14 1 0.000050622 0.000002866 0.000029490 15 6 0.000004731 -0.000035147 0.000065900 16 1 0.000023665 0.000002214 -0.000034499 17 1 -0.000003296 -0.000036122 0.000011188 18 1 0.000013360 0.000004248 0.000009124 19 8 0.000189816 0.000170522 0.000193594 20 8 -0.000847697 -0.000261394 0.000370634 21 1 0.000029122 0.000014560 -0.000017641 22 8 0.000092669 0.000026721 -0.000113548 23 8 -0.000128800 0.000008566 -0.000001397 ------------------------------------------------------------------- Cartesian Forces: Max 0.000847697 RMS 0.000163512 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001563295 RMS 0.000336657 Search for a saddle point. Step number 21 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 12 13 14 15 16 17 18 19 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.19759 0.00147 0.00251 0.00287 0.00363 Eigenvalues --- 0.01050 0.01442 0.01875 0.03204 0.03608 Eigenvalues --- 0.03839 0.04354 0.04377 0.04464 0.04506 Eigenvalues --- 0.04571 0.04805 0.05615 0.05642 0.07071 Eigenvalues --- 0.07554 0.07877 0.10868 0.12014 0.12028 Eigenvalues --- 0.12293 0.12368 0.13196 0.13976 0.14164 Eigenvalues --- 0.14566 0.15075 0.15473 0.16548 0.17713 Eigenvalues --- 0.18473 0.19248 0.22048 0.23102 0.24733 Eigenvalues --- 0.25917 0.26444 0.27383 0.28357 0.29329 Eigenvalues --- 0.31217 0.31409 0.32079 0.32378 0.32840 Eigenvalues --- 0.33089 0.33167 0.33318 0.33375 0.33543 Eigenvalues --- 0.33778 0.33863 0.34156 0.41983 0.47763 Eigenvalues --- 0.61936 0.69665 1.29522 Eigenvectors required to have negative eigenvalues: R13 R20 R12 A15 D29 1 -0.93623 0.16233 -0.08743 0.08645 0.07911 D33 A11 A18 A35 D44 1 0.06967 0.06672 -0.05989 0.05935 -0.05738 RFO step: Lambda0=1.470507862D-06 Lambda=-3.10699297D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01705813 RMS(Int)= 0.00009018 Iteration 2 RMS(Cart)= 0.00016371 RMS(Int)= 0.00000169 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000169 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05934 -0.00003 0.00000 -0.00017 -0.00017 2.05917 R2 2.05799 -0.00001 0.00000 0.00004 0.00004 2.05803 R3 2.05877 -0.00001 0.00000 -0.00012 -0.00012 2.05865 R4 2.87231 -0.00004 0.00000 -0.00028 -0.00028 2.87203 R5 2.95367 0.00085 0.00000 0.00284 0.00284 2.95651 R6 2.87559 -0.00005 0.00000 -0.00005 -0.00005 2.87554 R7 2.71513 0.00053 0.00000 -0.00133 -0.00133 2.71380 R8 2.05778 -0.00004 0.00000 -0.00042 -0.00042 2.05736 R9 2.06471 -0.00001 0.00000 -0.00007 -0.00007 2.06464 R10 2.84576 -0.00010 0.00000 0.00003 0.00003 2.84579 R11 2.84247 0.00009 0.00000 0.00031 0.00031 2.84279 R12 2.61854 -0.00001 0.00000 0.00037 0.00037 2.61891 R13 2.28051 0.00007 0.00000 0.00272 0.00272 2.28323 R14 2.05771 -0.00002 0.00000 -0.00013 -0.00013 2.05758 R15 2.05379 -0.00002 0.00000 -0.00002 -0.00002 2.05377 R16 2.06684 -0.00002 0.00000 -0.00015 -0.00015 2.06669 R17 2.05764 -0.00001 0.00000 -0.00024 -0.00024 2.05740 R18 2.06117 -0.00003 0.00000 -0.00019 -0.00019 2.06098 R19 2.05882 -0.00001 0.00000 -0.00005 -0.00005 2.05877 R20 2.61747 -0.00029 0.00000 -0.00156 -0.00156 2.61590 R21 1.82467 -0.00003 0.00000 -0.00010 -0.00010 1.82457 R22 2.68784 -0.00009 0.00000 -0.00059 -0.00059 2.68725 A1 1.90019 0.00001 0.00000 -0.00029 -0.00029 1.89990 A2 1.89248 0.00000 0.00000 0.00032 0.00032 1.89281 A3 1.91687 0.00000 0.00000 -0.00005 -0.00005 1.91683 A4 1.90130 0.00001 0.00000 -0.00004 -0.00004 1.90126 A5 1.92757 -0.00004 0.00000 -0.00042 -0.00042 1.92715 A6 1.92484 0.00002 0.00000 0.00048 0.00048 1.92532 A7 1.94832 -0.00051 0.00000 -0.00120 -0.00120 1.94712 A8 1.95038 0.00036 0.00000 -0.00020 -0.00020 1.95018 A9 1.80172 -0.00024 0.00000 0.00036 0.00036 1.80208 A10 1.93003 -0.00012 0.00000 0.00028 0.00028 1.93030 A11 1.90909 0.00099 0.00000 0.00075 0.00075 1.90984 A12 1.92012 -0.00047 0.00000 0.00006 0.00006 1.92018 A13 1.91392 -0.00024 0.00000 0.00187 0.00187 1.91579 A14 1.90597 -0.00050 0.00000 -0.00233 -0.00233 1.90363 A15 1.97940 0.00145 0.00000 0.00139 0.00138 1.98078 A16 1.87399 0.00018 0.00000 0.00050 0.00050 1.87450 A17 1.87272 -0.00034 0.00000 0.00329 0.00329 1.87601 A18 1.91481 -0.00060 0.00000 -0.00465 -0.00465 1.91015 A19 2.07034 -0.00009 0.00000 -0.00021 -0.00021 2.07013 A20 1.87763 0.00001 0.00000 -0.00160 -0.00160 1.87603 A21 2.02399 0.00002 0.00000 -0.00043 -0.00043 2.02356 A22 1.92090 -0.00002 0.00000 -0.00046 -0.00046 1.92044 A23 1.93190 -0.00004 0.00000 0.00004 0.00004 1.93194 A24 1.92154 0.00008 0.00000 0.00026 0.00026 1.92180 A25 1.90037 0.00001 0.00000 -0.00003 -0.00003 1.90033 A26 1.89347 -0.00001 0.00000 0.00038 0.00038 1.89385 A27 1.89495 -0.00001 0.00000 -0.00019 -0.00019 1.89476 A28 1.92456 -0.00003 0.00000 0.00056 0.00056 1.92511 A29 1.92231 -0.00001 0.00000 -0.00047 -0.00047 1.92184 A30 1.92468 0.00001 0.00000 -0.00036 -0.00036 1.92432 A31 1.89668 0.00001 0.00000 0.00015 0.00015 1.89683 A32 1.89880 0.00002 0.00000 0.00007 0.00007 1.89887 A33 1.89622 0.00000 0.00000 0.00006 0.00006 1.89629 A34 1.91978 0.00156 0.00000 -0.00052 -0.00052 1.91926 A35 1.71441 0.00014 0.00000 -0.00117 -0.00117 1.71325 A36 1.91810 -0.00003 0.00000 -0.00017 -0.00017 1.91793 A37 1.75891 0.00003 0.00000 0.00063 0.00063 1.75953 D1 -1.13511 0.00036 0.00000 0.00583 0.00583 -1.12928 D2 1.03655 0.00009 0.00000 0.00513 0.00513 1.04169 D3 3.09929 -0.00043 0.00000 0.00532 0.00532 3.10461 D4 0.96086 0.00035 0.00000 0.00518 0.00518 0.96604 D5 3.13253 0.00008 0.00000 0.00448 0.00448 3.13701 D6 -1.08792 -0.00044 0.00000 0.00466 0.00466 -1.08326 D7 3.06335 0.00035 0.00000 0.00516 0.00516 3.06852 D8 -1.04817 0.00008 0.00000 0.00447 0.00447 -1.04370 D9 1.01457 -0.00044 0.00000 0.00465 0.00465 1.01922 D10 2.27846 -0.00013 0.00000 -0.02959 -0.02959 2.24887 D11 0.22947 0.00008 0.00000 -0.02991 -0.02991 0.19956 D12 -1.91174 0.00022 0.00000 -0.02315 -0.02315 -1.93489 D13 0.09544 -0.00014 0.00000 -0.02864 -0.02865 0.06679 D14 -1.95355 0.00007 0.00000 -0.02897 -0.02897 -1.98252 D15 2.18842 0.00021 0.00000 -0.02221 -0.02220 2.16621 D16 -2.02184 -0.00012 0.00000 -0.02939 -0.02939 -2.05123 D17 2.21236 0.00009 0.00000 -0.02971 -0.02971 2.18264 D18 0.07114 0.00023 0.00000 -0.02295 -0.02295 0.04819 D19 3.01686 0.00006 0.00000 0.00949 0.00949 3.02636 D20 -1.17315 0.00005 0.00000 0.00974 0.00974 -1.16341 D21 0.91954 0.00005 0.00000 0.00929 0.00929 0.92882 D22 -1.08446 -0.00042 0.00000 0.00798 0.00798 -1.07648 D23 1.00871 -0.00043 0.00000 0.00822 0.00822 1.01693 D24 3.10139 -0.00043 0.00000 0.00777 0.00777 3.10917 D25 1.02627 0.00042 0.00000 0.00914 0.00914 1.03541 D26 3.11945 0.00042 0.00000 0.00938 0.00938 3.12883 D27 -1.07105 0.00042 0.00000 0.00893 0.00893 -1.06212 D28 2.98897 0.00036 0.00000 0.01518 0.01518 3.00415 D29 0.91279 0.00061 0.00000 0.01604 0.01604 0.92882 D30 -1.21047 0.00043 0.00000 0.01517 0.01517 -1.19530 D31 -2.67730 -0.00015 0.00000 0.01565 0.01564 -2.66166 D32 1.26510 -0.00011 0.00000 0.01820 0.01820 1.28329 D33 -0.56103 0.00021 0.00000 0.02116 0.02117 -0.53986 D34 -2.90181 0.00026 0.00000 0.02372 0.02372 -2.87809 D35 1.46956 -0.00008 0.00000 0.02114 0.02113 1.49069 D36 -0.87122 -0.00003 0.00000 0.02369 0.02369 -0.84754 D37 1.02861 0.00002 0.00000 -0.00558 -0.00558 1.02303 D38 3.13017 -0.00001 0.00000 -0.00589 -0.00589 3.12427 D39 -1.05780 0.00000 0.00000 -0.00593 -0.00593 -1.06373 D40 -2.97820 -0.00004 0.00000 -0.00884 -0.00884 -2.98704 D41 -0.87664 -0.00007 0.00000 -0.00915 -0.00915 -0.88579 D42 1.21858 -0.00006 0.00000 -0.00919 -0.00919 1.20939 D43 -2.87717 -0.00001 0.00000 0.00036 0.00036 -2.87681 D44 1.04115 0.00009 0.00000 0.00270 0.00270 1.04385 D45 -1.10808 -0.00077 0.00000 -0.00213 -0.00213 -1.11020 D46 1.60214 0.00000 0.00000 -0.00340 -0.00340 1.59874 Item Value Threshold Converged? Maximum Force 0.001563 0.000450 NO RMS Force 0.000337 0.000300 NO Maximum Displacement 0.064418 0.001800 NO RMS Displacement 0.017081 0.001200 NO Predicted change in Energy=-1.497923D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.987799 -1.086436 -1.112473 2 1 0 -2.444062 -0.610501 -1.980045 3 1 0 -1.192236 -1.748233 -1.451826 4 1 0 -2.747984 -1.678935 -0.604700 5 6 0 -1.432222 -0.026409 -0.175718 6 6 0 -0.263829 0.773530 -0.841053 7 1 0 -0.450756 1.842217 -0.750213 8 1 0 -0.231037 0.537037 -1.907206 9 6 0 1.081554 0.495422 -0.224272 10 1 0 0.665281 0.357432 1.031411 11 6 0 2.137135 1.565481 -0.285559 12 1 0 1.778308 2.471633 0.199905 13 1 0 3.046330 1.236900 0.210980 14 1 0 2.374584 1.800255 -1.326981 15 6 0 -2.519214 0.920077 0.312228 16 1 0 -2.121171 1.594643 1.068439 17 1 0 -2.900678 1.513665 -0.519397 18 1 0 -3.344548 0.355607 0.744781 19 8 0 -0.919541 -0.794829 0.923836 20 8 0 -0.216927 0.027191 1.788033 21 1 0 2.065012 -1.698447 0.866949 22 8 0 1.474834 -0.768361 -0.635128 23 8 0 2.548498 -1.228427 0.175896 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089666 0.000000 3 H 1.089063 1.772151 0.000000 4 H 1.089390 1.767907 1.772788 0.000000 5 C 1.519813 2.149553 2.156553 2.155481 0.000000 6 C 2.550532 2.822456 2.755770 3.498782 1.564517 7 H 3.327272 3.391398 3.732744 4.206774 2.187483 8 H 2.520611 2.493918 2.520661 3.597510 2.181369 9 C 3.565404 4.090938 3.422133 4.420172 2.567827 10 H 3.704028 4.435513 3.748421 4.298143 2.450309 11 C 4.973080 5.347293 4.839998 5.873030 3.909794 12 H 5.344693 5.663932 5.418450 6.193700 4.085193 13 H 5.700164 6.193374 5.444390 6.537699 4.669359 14 H 5.235398 5.427484 5.032848 6.234354 4.376515 15 C 2.517591 2.757324 3.463038 2.765494 1.521669 16 H 3.458663 3.776265 4.288295 3.729425 2.156476 17 H 2.818796 2.618029 3.798445 3.197388 2.155529 18 H 2.714709 3.028022 3.726080 2.513235 2.156442 19 O 2.317922 3.284916 2.574318 2.541904 1.436082 20 O 3.576183 4.423256 3.821000 3.878439 2.310007 21 H 4.551697 5.442495 3.998607 5.032998 4.014164 22 O 3.509823 4.146260 2.956418 4.319985 3.035215 23 O 4.717843 5.473168 4.112513 5.372617 4.173082 6 7 8 9 10 6 C 0.000000 7 H 1.088708 0.000000 8 H 1.092560 1.757955 0.000000 9 C 1.505928 2.106761 2.134689 0.000000 10 H 2.131315 2.573773 3.077518 1.330061 0.000000 11 C 2.588511 2.643797 3.048881 1.504338 2.315199 12 H 2.852625 2.503520 3.495718 2.137942 2.529837 13 H 3.504089 3.676943 3.964550 2.144663 2.667577 14 H 2.872545 2.883916 2.953243 2.142541 3.250456 15 C 2.537379 2.501527 3.210664 3.665200 3.312824 16 H 2.787491 2.481748 3.680435 3.624478 3.048997 17 H 2.757578 2.482608 3.163354 4.120933 4.056839 18 H 3.490036 3.580369 4.093886 4.533099 4.020061 19 O 2.450417 3.158514 3.203546 2.643347 1.962381 20 O 2.733370 3.129167 3.730273 2.440218 1.208234 21 H 3.801506 4.634717 4.238534 2.640268 2.492576 22 O 2.332978 3.245960 2.496446 1.385865 2.167980 23 O 3.598777 4.391133 3.896407 2.298633 2.606407 11 12 13 14 15 11 C 0.000000 12 H 1.088827 0.000000 13 H 1.086808 1.769906 0.000000 14 H 1.093645 1.771348 1.770292 0.000000 15 C 4.738721 4.570408 5.575474 5.235549 0.000000 16 H 4.468482 4.090158 5.250361 5.098248 1.088730 17 H 5.043503 4.829907 5.998079 5.344410 1.090624 18 H 5.707385 5.569390 6.473403 6.252014 1.089452 19 O 4.046847 4.297934 4.512673 4.759401 2.423617 20 O 3.493956 3.532479 3.820909 4.423008 2.876763 21 H 3.462182 4.232814 3.163786 4.141266 5.308438 22 O 2.451053 3.359604 2.684506 2.808202 4.438550 23 O 2.861482 3.779446 2.515334 3.385528 5.506029 16 17 18 19 20 16 H 0.000000 17 H 1.770709 0.000000 18 H 1.771050 1.770950 0.000000 19 O 2.678508 3.367042 2.690022 0.000000 20 O 2.569215 3.838796 3.313343 1.384276 0.000000 21 H 5.330026 6.074348 5.787694 3.118865 3.005573 22 O 4.627871 4.936208 5.137499 2.857290 3.060502 23 O 5.529210 6.139708 6.128685 3.574173 3.438479 21 22 23 21 H 0.000000 22 O 1.862688 0.000000 23 O 0.965522 1.422032 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.978144 -1.026978 -1.169828 2 1 0 -2.426093 -0.512138 -2.019330 3 1 0 -1.181818 -1.675900 -1.531522 4 1 0 -2.744067 -1.638619 -0.694404 5 6 0 -1.426990 -0.010673 -0.183328 6 6 0 -0.251018 0.813766 -0.803895 7 1 0 -0.435569 1.878067 -0.667919 8 1 0 -0.210407 0.623948 -1.879073 9 6 0 1.088593 0.504634 -0.189322 10 1 0 0.661921 0.313294 1.055829 11 6 0 2.147722 1.572922 -0.195521 12 1 0 1.787658 2.458169 0.326241 13 1 0 3.051973 1.220028 0.293302 14 1 0 2.394148 1.852177 -1.223796 15 6 0 -2.515095 0.917121 0.336966 16 1 0 -2.121146 1.556730 1.125025 17 1 0 -2.888195 1.547690 -0.470896 18 1 0 -3.345483 0.336978 0.737959 19 8 0 -0.925321 -0.828030 0.885591 20 8 0 -0.227247 -0.046811 1.790360 21 1 0 2.056962 -1.737967 0.812684 22 8 0 1.481478 -0.741272 -0.651905 23 8 0 2.547303 -1.239789 0.146639 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0186200 0.9229293 0.8865851 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 621.1783220321 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 621.1628879906 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.63D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "24-mhp-avtz-17ooh-15-ts56.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 -0.006135 -0.000542 0.000461 Ang= -0.71 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7579 S= 0.5040 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.146429724 A.U. after 13 cycles NFock= 13 Conv=0.60D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7579 S= 0.5040 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7579, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002488 0.000014153 -0.000001484 2 1 -0.000000731 0.000005314 -0.000021687 3 1 0.000016205 -0.000011962 -0.000001032 4 1 -0.000014404 -0.000003720 0.000002128 5 6 0.000027308 0.000092202 -0.000039801 6 6 -0.000049706 -0.000132589 0.000031057 7 1 -0.000043686 0.000012209 -0.000006187 8 1 0.000014406 0.000005110 -0.000013731 9 6 -0.000121378 -0.000033689 0.000325152 10 1 -0.000127707 0.000088134 -0.000132488 11 6 -0.000030521 -0.000047420 0.000124320 12 1 -0.000002130 0.000018014 0.000002528 13 1 0.000017053 0.000002803 0.000003145 14 1 -0.000009596 -0.000007743 -0.000019760 15 6 0.000017394 0.000011677 0.000006203 16 1 -0.000011569 0.000013116 0.000006280 17 1 -0.000016956 0.000004901 -0.000012003 18 1 -0.000003077 -0.000005119 0.000014217 19 8 -0.000092479 -0.000146615 -0.000136767 20 8 0.000439673 0.000165449 -0.000138263 21 1 -0.000022500 -0.000024889 0.000007802 22 8 -0.000087002 -0.000026059 -0.000010893 23 8 0.000103892 0.000006722 0.000011266 ------------------------------------------------------------------- Cartesian Forces: Max 0.000439673 RMS 0.000087588 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000931217 RMS 0.000199975 Search for a saddle point. Step number 22 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 13 14 15 16 17 18 19 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.19910 0.00051 0.00251 0.00304 0.00358 Eigenvalues --- 0.01008 0.01469 0.01889 0.03184 0.03613 Eigenvalues --- 0.03856 0.04345 0.04365 0.04452 0.04491 Eigenvalues --- 0.04572 0.04753 0.05615 0.05642 0.07083 Eigenvalues --- 0.07555 0.07877 0.10863 0.12015 0.12029 Eigenvalues --- 0.12295 0.12367 0.13197 0.13975 0.14161 Eigenvalues --- 0.14555 0.15053 0.15474 0.16542 0.17725 Eigenvalues --- 0.18442 0.19235 0.22050 0.23109 0.24730 Eigenvalues --- 0.25918 0.26443 0.27386 0.28357 0.29300 Eigenvalues --- 0.31227 0.31398 0.32078 0.32381 0.32840 Eigenvalues --- 0.33089 0.33167 0.33317 0.33374 0.33542 Eigenvalues --- 0.33778 0.33865 0.34158 0.41998 0.47765 Eigenvalues --- 0.61972 0.69693 1.30054 Eigenvectors required to have negative eigenvalues: R13 R20 A15 R12 D29 1 -0.93677 0.16301 0.08763 -0.08750 0.07510 A11 D44 D33 A35 D41 1 0.06692 -0.06504 0.06293 0.06194 0.05872 RFO step: Lambda0=7.555964624D-07 Lambda=-8.66824555D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01528394 RMS(Int)= 0.00006771 Iteration 2 RMS(Cart)= 0.00014500 RMS(Int)= 0.00000045 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05917 0.00002 0.00000 0.00005 0.00005 2.05922 R2 2.05803 0.00002 0.00000 0.00022 0.00022 2.05825 R3 2.05865 0.00001 0.00000 0.00002 0.00002 2.05867 R4 2.87203 0.00001 0.00000 -0.00004 -0.00004 2.87199 R5 2.95651 -0.00048 0.00000 0.00065 0.00065 2.95715 R6 2.87554 0.00003 0.00000 0.00020 0.00020 2.87574 R7 2.71380 -0.00029 0.00000 -0.00062 -0.00062 2.71318 R8 2.05736 0.00002 0.00000 -0.00001 -0.00001 2.05735 R9 2.06464 0.00001 0.00000 -0.00002 -0.00002 2.06462 R10 2.84579 0.00007 0.00000 0.00030 0.00030 2.84610 R11 2.84279 -0.00005 0.00000 -0.00021 -0.00021 2.84257 R12 2.61891 0.00004 0.00000 0.00045 0.00045 2.61936 R13 2.28323 0.00001 0.00000 -0.00364 -0.00364 2.27959 R14 2.05758 0.00002 0.00000 0.00009 0.00009 2.05768 R15 2.05377 0.00001 0.00000 0.00006 0.00006 2.05383 R16 2.06669 0.00002 0.00000 0.00012 0.00012 2.06681 R17 2.05740 0.00001 0.00000 -0.00008 -0.00008 2.05733 R18 2.06098 0.00002 0.00000 0.00003 0.00003 2.06101 R19 2.05877 0.00001 0.00000 0.00005 0.00005 2.05882 R20 2.61590 0.00014 0.00000 0.00156 0.00156 2.61746 R21 1.82457 0.00003 0.00000 0.00014 0.00014 1.82472 R22 2.68725 0.00008 0.00000 0.00048 0.00048 2.68773 A1 1.89990 0.00000 0.00000 -0.00035 -0.00035 1.89955 A2 1.89281 0.00000 0.00000 0.00030 0.00030 1.89310 A3 1.91683 0.00001 0.00000 0.00004 0.00003 1.91686 A4 1.90126 0.00000 0.00000 0.00003 0.00003 1.90130 A5 1.92715 -0.00001 0.00000 -0.00070 -0.00070 1.92645 A6 1.92532 0.00000 0.00000 0.00068 0.00068 1.92600 A7 1.94712 0.00029 0.00000 -0.00084 -0.00084 1.94627 A8 1.95018 -0.00020 0.00000 -0.00007 -0.00007 1.95010 A9 1.80208 0.00013 0.00000 -0.00009 -0.00009 1.80199 A10 1.93030 0.00007 0.00000 0.00080 0.00080 1.93111 A11 1.90984 -0.00056 0.00000 -0.00026 -0.00026 1.90958 A12 1.92018 0.00026 0.00000 0.00040 0.00040 1.92058 A13 1.91579 0.00018 0.00000 0.00007 0.00007 1.91586 A14 1.90363 0.00030 0.00000 0.00028 0.00028 1.90391 A15 1.98078 -0.00091 0.00000 -0.00011 -0.00011 1.98067 A16 1.87450 -0.00012 0.00000 0.00011 0.00011 1.87461 A17 1.87601 0.00024 0.00000 0.00259 0.00259 1.87860 A18 1.91015 0.00034 0.00000 -0.00293 -0.00293 1.90723 A19 2.07013 0.00008 0.00000 0.00123 0.00123 2.07136 A20 1.87603 -0.00005 0.00000 -0.00160 -0.00160 1.87443 A21 2.02356 0.00001 0.00000 0.00032 0.00032 2.02388 A22 1.92044 0.00001 0.00000 -0.00001 -0.00001 1.92043 A23 1.93194 0.00002 0.00000 0.00008 0.00008 1.93202 A24 1.92180 -0.00004 0.00000 0.00001 0.00001 1.92181 A25 1.90033 0.00000 0.00000 0.00012 0.00012 1.90045 A26 1.89385 0.00000 0.00000 -0.00015 -0.00015 1.89370 A27 1.89476 0.00000 0.00000 -0.00005 -0.00005 1.89472 A28 1.92511 0.00002 0.00000 0.00102 0.00102 1.92613 A29 1.92184 0.00001 0.00000 -0.00026 -0.00026 1.92158 A30 1.92432 -0.00001 0.00000 -0.00049 -0.00049 1.92382 A31 1.89683 -0.00001 0.00000 0.00010 0.00010 1.89693 A32 1.89887 -0.00001 0.00000 -0.00037 -0.00037 1.89849 A33 1.89629 0.00000 0.00000 0.00000 0.00000 1.89629 A34 1.91926 -0.00093 0.00000 -0.00054 -0.00054 1.91872 A35 1.71325 -0.00022 0.00000 -0.00004 -0.00004 1.71321 A36 1.91793 0.00003 0.00000 0.00003 0.00003 1.91796 A37 1.75953 -0.00002 0.00000 -0.00014 -0.00014 1.75939 D1 -1.12928 -0.00020 0.00000 0.00852 0.00852 -1.12076 D2 1.04169 -0.00004 0.00000 0.00888 0.00888 1.05057 D3 3.10461 0.00025 0.00000 0.00927 0.00927 3.11387 D4 0.96604 -0.00020 0.00000 0.00767 0.00767 0.97371 D5 3.13701 -0.00004 0.00000 0.00803 0.00803 -3.13815 D6 -1.08326 0.00025 0.00000 0.00842 0.00842 -1.07484 D7 3.06852 -0.00020 0.00000 0.00770 0.00770 3.07622 D8 -1.04370 -0.00004 0.00000 0.00807 0.00807 -1.03563 D9 1.01922 0.00025 0.00000 0.00845 0.00845 1.02767 D10 2.24887 0.00005 0.00000 -0.02537 -0.02537 2.22350 D11 0.19956 -0.00009 0.00000 -0.02571 -0.02571 0.17385 D12 -1.93489 -0.00013 0.00000 -0.02208 -0.02208 -1.95697 D13 0.06679 0.00004 0.00000 -0.02525 -0.02525 0.04154 D14 -1.98252 -0.00009 0.00000 -0.02559 -0.02559 -2.00811 D15 2.16621 -0.00013 0.00000 -0.02196 -0.02196 2.14426 D16 -2.05123 0.00004 0.00000 -0.02610 -0.02610 -2.07733 D17 2.18264 -0.00010 0.00000 -0.02644 -0.02644 2.15621 D18 0.04819 -0.00014 0.00000 -0.02280 -0.02280 0.02539 D19 3.02636 -0.00002 0.00000 0.00900 0.00900 3.03536 D20 -1.16341 -0.00002 0.00000 0.00960 0.00960 -1.15381 D21 0.92882 -0.00002 0.00000 0.00913 0.00913 0.93795 D22 -1.07648 0.00026 0.00000 0.00845 0.00845 -1.06804 D23 1.01693 0.00026 0.00000 0.00905 0.00905 1.02598 D24 3.10917 0.00026 0.00000 0.00857 0.00857 3.11774 D25 1.03541 -0.00023 0.00000 0.00891 0.00891 1.04432 D26 3.12883 -0.00022 0.00000 0.00951 0.00951 3.13834 D27 -1.06212 -0.00022 0.00000 0.00904 0.00904 -1.05309 D28 3.00415 -0.00024 0.00000 0.01132 0.01132 3.01547 D29 0.92882 -0.00038 0.00000 0.01246 0.01246 0.94128 D30 -1.19530 -0.00028 0.00000 0.01138 0.01138 -1.18393 D31 -2.66166 0.00010 0.00000 0.01483 0.01483 -2.64683 D32 1.28329 0.00007 0.00000 0.01486 0.01486 1.29816 D33 -0.53986 -0.00008 0.00000 0.01668 0.01668 -0.52317 D34 -2.87809 -0.00011 0.00000 0.01671 0.01671 -2.86138 D35 1.49069 0.00009 0.00000 0.01670 0.01669 1.50739 D36 -0.84754 0.00006 0.00000 0.01672 0.01672 -0.83082 D37 1.02303 -0.00001 0.00000 0.00238 0.00238 1.02541 D38 3.12427 0.00000 0.00000 0.00257 0.00257 3.12684 D39 -1.06373 0.00000 0.00000 0.00256 0.00256 -1.06116 D40 -2.98704 0.00000 0.00000 0.00157 0.00157 -2.98547 D41 -0.88579 0.00001 0.00000 0.00176 0.00176 -0.88403 D42 1.20939 0.00001 0.00000 0.00175 0.00175 1.21115 D43 -2.87681 0.00000 0.00000 -0.00022 -0.00022 -2.87703 D44 1.04385 -0.00006 0.00000 -0.00071 -0.00071 1.04314 D45 -1.11020 0.00040 0.00000 0.00515 0.00515 -1.10505 D46 1.59874 0.00003 0.00000 -0.00252 -0.00252 1.59621 Item Value Threshold Converged? Maximum Force 0.000931 0.000450 NO RMS Force 0.000200 0.000300 YES Maximum Displacement 0.055024 0.001800 NO RMS Displacement 0.015298 0.001200 NO Predicted change in Energy=-3.995194D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.000927 -1.083071 -1.116138 2 1 0 -2.451430 -0.601494 -1.983642 3 1 0 -1.213272 -1.754190 -1.456002 4 1 0 -2.767951 -1.666685 -0.608339 5 6 0 -1.431496 -0.030107 -0.179774 6 6 0 -0.261209 0.762490 -0.851341 7 1 0 -0.451780 1.831962 -0.779330 8 1 0 -0.220796 0.508463 -1.913182 9 6 0 1.081974 0.495140 -0.224694 10 1 0 0.661496 0.353418 1.027610 11 6 0 2.130841 1.572028 -0.278416 12 1 0 1.763256 2.475236 0.206093 13 1 0 3.039344 1.248705 0.222885 14 1 0 2.372763 1.809843 -1.318183 15 6 0 -2.508467 0.922742 0.318230 16 1 0 -2.099376 1.598484 1.067404 17 1 0 -2.897703 1.514726 -0.510956 18 1 0 -3.330617 0.362803 0.762644 19 8 0 -0.916931 -0.805681 0.913432 20 8 0 -0.214664 0.012073 1.783262 21 1 0 2.072679 -1.690553 0.874318 22 8 0 1.486059 -0.766332 -0.632971 23 8 0 2.557741 -1.219486 0.184977 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089694 0.000000 3 H 1.089178 1.772046 0.000000 4 H 1.089400 1.768128 1.772912 0.000000 5 C 1.519790 2.149579 2.156118 2.155961 0.000000 6 C 2.550065 2.817735 2.757847 3.499100 1.564859 7 H 3.318240 3.372044 3.728035 4.199336 2.187833 8 H 2.517365 2.492528 2.512693 3.594702 2.181870 9 C 3.576269 4.096517 3.441477 4.431997 2.568158 10 H 3.707782 4.435065 3.758337 4.303283 2.446524 11 C 4.982252 5.350627 4.861433 5.881860 3.907277 12 H 5.345925 5.659045 5.432341 6.192790 4.078244 13 H 5.712661 6.200048 5.469990 6.550962 4.667537 14 H 5.247756 5.434172 5.057765 6.246365 4.376503 15 C 2.517596 2.761370 3.462859 2.762425 1.521774 16 H 3.459520 3.777926 4.288727 3.730474 2.157272 17 H 2.814072 2.616553 3.796871 3.185545 2.155448 18 H 2.718170 3.040547 3.726554 2.512969 2.156199 19 O 2.317574 3.284725 2.569379 2.546250 1.435755 20 O 3.577233 4.423704 3.822269 3.880369 2.309972 21 H 4.574408 5.460911 4.028885 5.062661 4.018386 22 O 3.534522 4.165969 2.989922 4.348315 3.042949 23 O 4.742675 5.493325 4.147200 5.402993 4.178717 6 7 8 9 10 6 C 0.000000 7 H 1.088703 0.000000 8 H 1.092552 1.758017 0.000000 9 C 1.506089 2.108819 2.132694 0.000000 10 H 2.132880 2.586601 3.074205 1.328590 0.000000 11 C 2.589498 2.643560 3.055132 1.504226 2.312940 12 H 2.854842 2.508235 3.506563 2.137873 2.528019 13 H 3.504856 3.678664 3.967273 2.144640 2.665198 14 H 2.872752 2.875569 2.962122 2.142499 3.248439 15 C 2.538453 2.502256 3.222463 3.656348 3.297880 16 H 2.785556 2.485862 3.687967 3.606643 3.028892 17 H 2.762756 2.480968 3.185064 4.118171 4.047680 18 H 3.490840 3.581036 4.105149 4.523640 4.000908 19 O 2.450215 3.168434 3.193952 2.642554 1.961626 20 O 2.739786 3.151999 3.729630 2.438547 1.206309 21 H 3.800309 4.638486 4.226802 2.639427 2.488524 22 O 2.331936 3.244652 2.485437 1.386104 2.165934 23 O 3.598425 4.392999 3.886946 2.299057 2.603806 11 12 13 14 15 11 C 0.000000 12 H 1.088876 0.000000 13 H 1.086838 1.770044 0.000000 14 H 1.093709 1.771345 1.770338 0.000000 15 C 4.722366 4.546475 5.558197 5.224099 0.000000 16 H 4.439219 4.053453 5.219386 5.073040 1.088690 17 H 5.034244 4.812617 5.988139 5.340087 1.090642 18 H 5.689777 5.542533 6.453880 6.241179 1.089479 19 O 4.045110 4.295131 4.511038 4.758484 2.423778 20 O 3.490755 3.530836 3.814787 4.421054 2.870048 21 H 3.460724 4.230374 3.161968 4.141242 5.303342 22 O 2.451404 3.359855 2.684317 2.809348 4.440044 23 O 2.861735 3.779236 2.515024 3.386819 5.502124 16 17 18 19 20 16 H 0.000000 17 H 1.770752 0.000000 18 H 1.770802 1.770988 0.000000 19 O 2.683634 3.366991 2.685885 0.000000 20 O 2.565403 3.836679 3.297551 1.385101 0.000000 21 H 5.316115 6.074330 5.781380 3.118059 2.992833 22 O 4.619412 4.943225 5.140336 2.857844 3.055577 23 O 5.514379 6.141833 6.124550 3.574245 3.428918 21 22 23 21 H 0.000000 22 O 1.862855 0.000000 23 O 0.965598 1.422284 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.999132 -1.006680 -1.175739 2 1 0 -2.443197 -0.477129 -2.018244 3 1 0 -1.213278 -1.662821 -1.547521 4 1 0 -2.771410 -1.612540 -0.703179 5 6 0 -1.428785 -0.008199 -0.182007 6 6 0 -0.251450 0.812970 -0.805182 7 1 0 -0.437001 1.878058 -0.676993 8 1 0 -0.207390 0.615777 -1.878888 9 6 0 1.087462 0.505514 -0.187857 10 1 0 0.660482 0.299353 1.053246 11 6 0 2.141939 1.578222 -0.179422 12 1 0 1.776636 2.456194 0.351021 13 1 0 3.046481 1.223843 0.307853 14 1 0 2.389862 1.869928 -1.203942 15 6 0 -2.503273 0.922341 0.361471 16 1 0 -2.094282 1.554975 1.147438 17 1 0 -2.885697 1.559774 -0.436608 18 1 0 -3.330264 0.343796 0.771761 19 8 0 -0.923176 -0.843708 0.870454 20 8 0 -0.220865 -0.077243 1.785766 21 1 0 2.062119 -1.740890 0.797174 22 8 0 1.487118 -0.734466 -0.661152 23 8 0 2.552720 -1.236248 0.136094 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0203693 0.9221341 0.8857090 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 621.1080218179 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 621.0925960077 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.64D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "24-mhp-avtz-17ooh-15-ts56.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 -0.005743 -0.001303 0.000403 Ang= -0.68 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7579 S= 0.5040 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.146433863 A.U. after 13 cycles NFock= 13 Conv=0.51D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7579 S= 0.5039 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7579, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000014146 -0.000003819 -0.000026215 2 1 -0.000008204 -0.000000336 0.000009604 3 1 -0.000029919 0.000004317 -0.000004704 4 1 0.000007827 0.000009492 0.000001940 5 6 -0.000037841 -0.000006161 0.000019990 6 6 0.000052149 -0.000124644 -0.000041209 7 1 0.000003541 -0.000001799 0.000044484 8 1 -0.000036081 0.000040134 -0.000005507 9 6 0.000018192 0.000017017 -0.000168370 10 1 -0.000111922 -0.000023619 0.000226230 11 6 0.000007558 0.000005003 0.000022347 12 1 -0.000002083 -0.000005002 -0.000006067 13 1 -0.000007185 0.000006284 0.000005372 14 1 -0.000005073 -0.000009590 0.000009504 15 6 -0.000000325 0.000013690 -0.000022532 16 1 -0.000003864 -0.000007790 0.000005364 17 1 0.000010865 0.000003198 0.000004725 18 1 0.000004171 0.000002921 -0.000009324 19 8 0.000014853 0.000061418 0.000059708 20 8 0.000097161 -0.000033053 -0.000178367 21 1 0.000008190 -0.000000008 -0.000019494 22 8 0.000067847 0.000007316 0.000103003 23 8 -0.000064003 0.000045030 -0.000030482 ------------------------------------------------------------------- Cartesian Forces: Max 0.000226230 RMS 0.000053414 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000292238 RMS 0.000060301 Search for a saddle point. Step number 23 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 5 6 7 8 13 14 15 16 17 18 19 21 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.20251 0.00037 0.00256 0.00335 0.00405 Eigenvalues --- 0.01034 0.01512 0.01884 0.03098 0.03625 Eigenvalues --- 0.03877 0.04300 0.04358 0.04428 0.04488 Eigenvalues --- 0.04575 0.04698 0.05614 0.05641 0.07090 Eigenvalues --- 0.07554 0.07869 0.10858 0.12015 0.12029 Eigenvalues --- 0.12297 0.12366 0.13200 0.13975 0.14158 Eigenvalues --- 0.14542 0.15030 0.15476 0.16548 0.17723 Eigenvalues --- 0.18401 0.19227 0.22053 0.23135 0.24727 Eigenvalues --- 0.25909 0.26445 0.27386 0.28350 0.29301 Eigenvalues --- 0.31226 0.31410 0.32081 0.32381 0.32840 Eigenvalues --- 0.33089 0.33167 0.33317 0.33372 0.33545 Eigenvalues --- 0.33778 0.33859 0.34156 0.41999 0.47762 Eigenvalues --- 0.62003 0.69686 1.30184 Eigenvectors required to have negative eigenvalues: R13 R20 A15 R12 D29 1 -0.93646 0.16085 0.09092 -0.08814 0.07898 A35 D33 A11 D41 D44 1 0.06780 0.06643 0.06604 0.06172 -0.06006 RFO step: Lambda0=5.150363071D-07 Lambda=-1.98328523D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00858101 RMS(Int)= 0.00001778 Iteration 2 RMS(Cart)= 0.00004212 RMS(Int)= 0.00000011 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05922 -0.00001 0.00000 -0.00001 -0.00001 2.05921 R2 2.05825 -0.00002 0.00000 -0.00001 -0.00001 2.05824 R3 2.05867 -0.00001 0.00000 -0.00002 -0.00002 2.05865 R4 2.87199 0.00001 0.00000 -0.00009 -0.00009 2.87190 R5 2.95715 0.00006 0.00000 0.00049 0.00049 2.95764 R6 2.87574 -0.00001 0.00000 0.00007 0.00007 2.87581 R7 2.71318 0.00008 0.00000 -0.00023 -0.00023 2.71296 R8 2.05735 0.00000 0.00000 0.00006 0.00006 2.05741 R9 2.06462 0.00000 0.00000 -0.00011 -0.00011 2.06452 R10 2.84610 -0.00003 0.00000 -0.00005 -0.00005 2.84604 R11 2.84257 -0.00001 0.00000 0.00013 0.00013 2.84271 R12 2.61936 -0.00006 0.00000 0.00026 0.00026 2.61961 R13 2.27959 -0.00023 0.00000 0.00157 0.00157 2.28116 R14 2.05768 -0.00001 0.00000 -0.00002 -0.00002 2.05766 R15 2.05383 -0.00001 0.00000 -0.00002 -0.00002 2.05380 R16 2.06681 -0.00001 0.00000 -0.00004 -0.00004 2.06677 R17 2.05733 0.00000 0.00000 -0.00005 -0.00005 2.05728 R18 2.06101 -0.00001 0.00000 -0.00005 -0.00005 2.06096 R19 2.05882 -0.00001 0.00000 -0.00001 -0.00001 2.05881 R20 2.61746 -0.00001 0.00000 -0.00072 -0.00072 2.61674 R21 1.82472 -0.00002 0.00000 -0.00002 -0.00002 1.82469 R22 2.68773 -0.00008 0.00000 -0.00036 -0.00036 2.68737 A1 1.89955 -0.00001 0.00000 -0.00002 -0.00002 1.89953 A2 1.89310 0.00000 0.00000 -0.00004 -0.00004 1.89307 A3 1.91686 0.00000 0.00000 -0.00011 -0.00011 1.91675 A4 1.90130 -0.00001 0.00000 -0.00008 -0.00008 1.90122 A5 1.92645 0.00004 0.00000 0.00035 0.00035 1.92680 A6 1.92600 -0.00002 0.00000 -0.00011 -0.00011 1.92589 A7 1.94627 -0.00004 0.00000 -0.00011 -0.00011 1.94616 A8 1.95010 0.00002 0.00000 -0.00021 -0.00021 1.94989 A9 1.80199 -0.00002 0.00000 0.00022 0.00022 1.80222 A10 1.93111 -0.00003 0.00000 0.00001 0.00001 1.93112 A11 1.90958 0.00010 0.00000 -0.00027 -0.00027 1.90931 A12 1.92058 -0.00003 0.00000 0.00037 0.00037 1.92095 A13 1.91586 -0.00008 0.00000 -0.00112 -0.00112 1.91474 A14 1.90391 -0.00006 0.00000 0.00051 0.00051 1.90442 A15 1.98067 0.00023 0.00000 0.00080 0.00080 1.98146 A16 1.87461 0.00003 0.00000 -0.00020 -0.00020 1.87441 A17 1.87860 -0.00009 0.00000 -0.00035 -0.00035 1.87825 A18 1.90723 -0.00004 0.00000 0.00030 0.00030 1.90753 A19 2.07136 -0.00004 0.00000 -0.00011 -0.00011 2.07125 A20 1.87443 0.00008 0.00000 0.00000 0.00000 1.87443 A21 2.02388 -0.00003 0.00000 -0.00022 -0.00022 2.02366 A22 1.92043 0.00000 0.00000 -0.00009 -0.00009 1.92034 A23 1.93202 0.00001 0.00000 0.00011 0.00011 1.93213 A24 1.92181 -0.00001 0.00000 -0.00010 -0.00010 1.92172 A25 1.90045 0.00000 0.00000 0.00004 0.00004 1.90049 A26 1.89370 0.00000 0.00000 0.00006 0.00006 1.89376 A27 1.89472 0.00000 0.00000 -0.00001 -0.00001 1.89470 A28 1.92613 0.00000 0.00000 0.00025 0.00025 1.92638 A29 1.92158 0.00000 0.00000 -0.00022 -0.00022 1.92136 A30 1.92382 0.00000 0.00000 -0.00001 -0.00001 1.92382 A31 1.89693 0.00000 0.00000 0.00005 0.00005 1.89698 A32 1.89849 0.00000 0.00000 -0.00010 -0.00010 1.89839 A33 1.89629 0.00000 0.00000 0.00003 0.00003 1.89632 A34 1.91872 0.00029 0.00000 0.00014 0.00014 1.91887 A35 1.71321 0.00024 0.00000 0.00117 0.00117 1.71438 A36 1.91796 -0.00004 0.00000 -0.00027 -0.00027 1.91769 A37 1.75939 0.00000 0.00000 0.00011 0.00011 1.75950 D1 -1.12076 0.00003 0.00000 0.00017 0.00017 -1.12059 D2 1.05057 -0.00001 0.00000 -0.00005 -0.00005 1.05052 D3 3.11387 -0.00005 0.00000 0.00041 0.00041 3.11429 D4 0.97371 0.00005 0.00000 0.00030 0.00030 0.97400 D5 -3.13815 0.00000 0.00000 0.00007 0.00007 -3.13808 D6 -1.07484 -0.00004 0.00000 0.00054 0.00054 -1.07431 D7 3.07622 0.00005 0.00000 0.00036 0.00036 3.07658 D8 -1.03563 0.00000 0.00000 0.00013 0.00013 -1.03550 D9 1.02767 -0.00004 0.00000 0.00060 0.00060 1.02827 D10 2.22350 -0.00002 0.00000 -0.01173 -0.01173 2.21177 D11 0.17385 0.00003 0.00000 -0.01114 -0.01114 0.16271 D12 -1.95697 -0.00003 0.00000 -0.01245 -0.01245 -1.96941 D13 0.04154 0.00000 0.00000 -0.01138 -0.01138 0.03016 D14 -2.00811 0.00005 0.00000 -0.01079 -0.01079 -2.01891 D15 2.14426 -0.00001 0.00000 -0.01210 -0.01210 2.13216 D16 -2.07733 0.00000 0.00000 -0.01167 -0.01167 -2.08900 D17 2.15621 0.00005 0.00000 -0.01109 -0.01109 2.14512 D18 0.02539 -0.00002 0.00000 -0.01239 -0.01239 0.01300 D19 3.03536 0.00000 0.00000 0.00045 0.00045 3.03581 D20 -1.15381 0.00000 0.00000 0.00053 0.00053 -1.15327 D21 0.93795 0.00000 0.00000 0.00043 0.00043 0.93838 D22 -1.06804 -0.00005 0.00000 0.00016 0.00016 -1.06787 D23 1.02598 -0.00005 0.00000 0.00025 0.00025 1.02623 D24 3.11774 -0.00005 0.00000 0.00014 0.00014 3.11788 D25 1.04432 0.00003 0.00000 0.00008 0.00008 1.04440 D26 3.13834 0.00003 0.00000 0.00016 0.00016 3.13850 D27 -1.05309 0.00003 0.00000 0.00005 0.00005 -1.05303 D28 3.01547 0.00008 0.00000 0.00657 0.00657 3.02204 D29 0.94128 0.00009 0.00000 0.00671 0.00671 0.94799 D30 -1.18393 0.00008 0.00000 0.00663 0.00663 -1.17730 D31 -2.64683 0.00002 0.00000 0.00738 0.00738 -2.63945 D32 1.29816 0.00002 0.00000 0.00782 0.00782 1.30597 D33 -0.52317 0.00000 0.00000 0.00622 0.00622 -0.51695 D34 -2.86138 0.00000 0.00000 0.00666 0.00666 -2.85472 D35 1.50739 -0.00003 0.00000 0.00596 0.00596 1.51334 D36 -0.83082 -0.00003 0.00000 0.00639 0.00639 -0.82442 D37 1.02541 -0.00003 0.00000 -0.00233 -0.00233 1.02308 D38 3.12684 -0.00003 0.00000 -0.00227 -0.00227 3.12457 D39 -1.06116 -0.00003 0.00000 -0.00228 -0.00228 -1.06344 D40 -2.98547 0.00002 0.00000 -0.00270 -0.00270 -2.98817 D41 -0.88403 0.00002 0.00000 -0.00264 -0.00264 -0.88667 D42 1.21115 0.00002 0.00000 -0.00265 -0.00265 1.20850 D43 -2.87703 -0.00001 0.00000 -0.00088 -0.00088 -2.87792 D44 1.04314 -0.00001 0.00000 -0.00051 -0.00051 1.04263 D45 -1.10505 -0.00005 0.00000 0.00285 0.00285 -1.10221 D46 1.59621 0.00002 0.00000 0.00001 0.00001 1.59622 Item Value Threshold Converged? Maximum Force 0.000292 0.000450 YES RMS Force 0.000060 0.000300 YES Maximum Displacement 0.025758 0.001800 NO RMS Displacement 0.008587 0.001200 NO Predicted change in Energy=-7.341145D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.009042 -1.081175 -1.118309 2 1 0 -2.459914 -0.595777 -1.983479 3 1 0 -1.226076 -1.755832 -1.461966 4 1 0 -2.777404 -1.661700 -0.609016 5 6 0 -1.431451 -0.032688 -0.181991 6 6 0 -0.259425 0.755519 -0.856287 7 1 0 -0.451421 1.825243 -0.791711 8 1 0 -0.216235 0.494833 -1.916346 9 6 0 1.082564 0.494369 -0.224555 10 1 0 0.660453 0.350255 1.026429 11 6 0 2.127154 1.575623 -0.275833 12 1 0 1.753127 2.478536 0.204249 13 1 0 3.034462 1.257657 0.231001 14 1 0 2.373365 1.811543 -1.315004 15 6 0 -2.502356 0.924485 0.320898 16 1 0 -2.087896 1.597405 1.069625 17 1 0 -2.891500 1.519216 -0.506328 18 1 0 -3.325617 0.367752 0.767266 19 8 0 -0.916643 -0.812392 0.908000 20 8 0 -0.214931 0.001761 1.781042 21 1 0 2.079988 -1.685447 0.879576 22 8 0 1.493553 -0.765786 -0.630458 23 8 0 2.564778 -1.212886 0.191082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089686 0.000000 3 H 1.089173 1.772022 0.000000 4 H 1.089389 1.768089 1.772851 0.000000 5 C 1.519745 2.149457 2.156325 2.155834 0.000000 6 C 2.550149 2.817573 2.758286 3.499187 1.565117 7 H 3.313625 3.363880 3.724705 4.195514 2.187264 8 H 2.516907 2.495602 2.508332 3.594347 2.182433 9 C 3.583177 4.102607 3.453173 4.437994 2.569021 10 H 3.711481 4.437478 3.766523 4.305984 2.446014 11 C 4.987630 5.354645 4.873361 5.886081 3.906295 12 H 5.345523 5.655729 5.438915 6.191015 4.073938 13 H 5.720814 6.207037 5.486296 6.557901 4.666898 14 H 5.254712 5.440831 5.069885 6.252380 4.377389 15 C 2.517409 2.761005 3.462888 2.762018 1.521814 16 H 3.459488 3.777550 4.289042 3.730284 2.157468 17 H 2.813411 2.615614 3.796422 3.184617 2.155306 18 H 2.718115 3.040465 3.726548 2.512641 2.156225 19 O 2.317651 3.284701 2.569546 2.546585 1.435635 20 O 3.577404 4.423643 3.824741 3.878885 2.309677 21 H 4.590954 5.476785 4.051892 5.080426 4.023523 22 O 3.550442 4.182041 3.011308 4.363965 3.048640 23 O 4.759378 5.509725 4.171082 5.420378 4.183527 6 7 8 9 10 6 C 0.000000 7 H 1.088734 0.000000 8 H 1.092496 1.757870 0.000000 9 C 1.506061 2.108554 2.132847 0.000000 10 H 2.134252 2.591811 3.073989 1.328121 0.000000 11 C 2.589451 2.641494 3.057918 1.504296 2.312710 12 H 2.853750 2.505746 3.508616 2.137860 2.529723 13 H 3.504858 3.676884 3.969891 2.144772 2.663082 14 H 2.873533 2.872881 2.966710 2.142474 3.248344 15 C 2.538711 2.501119 3.227416 3.651598 3.291029 16 H 2.785896 2.488881 3.692534 3.597694 3.018389 17 H 2.762883 2.475698 3.192891 4.113744 4.041309 18 H 3.491106 3.579901 4.109280 4.520155 3.994524 19 O 2.450100 3.172155 3.190038 2.643319 1.962907 20 O 2.743289 3.162289 3.730121 2.438970 1.207140 21 H 3.800577 4.639631 4.224150 2.639234 2.486107 22 O 2.332016 3.243819 2.483152 1.386240 2.164458 23 O 3.598294 4.392444 3.884790 2.298789 2.601474 11 12 13 14 15 11 C 0.000000 12 H 1.088865 0.000000 13 H 1.086827 1.770051 0.000000 14 H 1.093688 1.771357 1.770303 0.000000 15 C 4.713007 4.531867 5.547562 5.218784 0.000000 16 H 4.424633 4.034691 5.201661 5.063118 1.088664 17 H 5.024261 4.795600 5.977382 5.334624 1.090615 18 H 5.681524 5.528656 6.444387 6.236889 1.089475 19 O 4.045835 4.295713 4.511615 4.759300 2.424029 20 O 3.491868 3.534678 3.812933 4.422679 2.866314 21 H 3.460024 4.231035 3.161255 4.138984 5.302994 22 O 2.451409 3.360021 2.685300 2.808078 4.441777 23 O 2.860998 3.779623 2.515111 3.384096 5.501005 16 17 18 19 20 16 H 0.000000 17 H 1.770740 0.000000 18 H 1.770712 1.770979 0.000000 19 O 2.684227 3.367013 2.686206 0.000000 20 O 2.561287 3.833895 3.292121 1.384719 0.000000 21 H 5.308907 6.075054 5.783494 3.121351 2.987635 22 O 4.615380 4.946244 5.144215 2.859733 3.053421 23 O 5.506083 6.141802 6.125942 3.576962 3.424926 21 22 23 21 H 0.000000 22 O 1.862763 0.000000 23 O 0.965587 1.422093 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.011727 -0.990738 -1.182614 2 1 0 -2.457182 -0.449495 -2.016906 3 1 0 -1.232055 -1.647677 -1.565812 4 1 0 -2.785097 -1.596931 -0.712297 5 6 0 -1.430162 -0.006354 -0.181417 6 6 0 -0.251386 0.814806 -0.802524 7 1 0 -0.436867 1.879637 -0.671854 8 1 0 -0.206921 0.620406 -1.876665 9 6 0 1.087206 0.506203 -0.185148 10 1 0 0.660774 0.287131 1.053427 11 6 0 2.138673 1.581832 -0.166487 12 1 0 1.768983 2.455457 0.368057 13 1 0 3.042583 1.227094 0.321673 14 1 0 2.389202 1.880461 -1.188353 15 6 0 -2.496436 0.924470 0.377636 16 1 0 -2.079832 1.546759 1.167818 17 1 0 -2.879585 1.572071 -0.411826 18 1 0 -3.324383 0.346295 0.786504 19 8 0 -0.923229 -0.855744 0.859066 20 8 0 -0.218837 -0.102086 1.782797 21 1 0 2.067952 -1.744523 0.783316 22 8 0 1.491421 -0.728821 -0.667836 23 8 0 2.557573 -1.233099 0.126753 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0216972 0.9211840 0.8847345 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 621.0174711678 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 621.0020524149 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.65D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "24-mhp-avtz-17ooh-15-ts56.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 -0.004931 -0.000659 0.000203 Ang= -0.57 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7579 S= 0.5039 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.146434966 A.U. after 13 cycles NFock= 13 Conv=0.68D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7579 S= 0.5039 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7579, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006912 0.000001738 -0.000005927 2 1 0.000009961 -0.000000031 -0.000005874 3 1 -0.000011125 0.000000745 0.000003810 4 1 -0.000001398 0.000004328 -0.000004111 5 6 0.000019999 -0.000045649 -0.000019032 6 6 -0.000046209 0.000102111 0.000059863 7 1 -0.000000267 -0.000004195 -0.000012399 8 1 0.000006465 -0.000030246 0.000007588 9 6 -0.000001184 -0.000057849 0.000038046 10 1 -0.000068331 -0.000026183 -0.000016531 11 6 -0.000005339 -0.000011649 0.000007619 12 1 -0.000000184 -0.000003296 0.000003789 13 1 -0.000000633 0.000001209 -0.000000829 14 1 -0.000002825 0.000002730 0.000001346 15 6 -0.000002880 -0.000001341 -0.000002293 16 1 0.000003696 -0.000003434 -0.000000231 17 1 -0.000001151 -0.000002568 0.000002235 18 1 0.000001764 -0.000001015 0.000000198 19 8 -0.000001575 -0.000012252 -0.000041992 20 8 0.000091446 0.000071739 -0.000023436 21 1 0.000004366 -0.000004122 -0.000002963 22 8 0.000002756 0.000029627 0.000005133 23 8 0.000009560 -0.000010399 0.000005990 ------------------------------------------------------------------- Cartesian Forces: Max 0.000102111 RMS 0.000026509 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000210222 RMS 0.000037244 Search for a saddle point. Step number 24 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 5 6 7 8 14 15 16 17 18 19 21 22 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.20320 0.00010 0.00274 0.00346 0.00412 Eigenvalues --- 0.01080 0.01526 0.01896 0.03114 0.03622 Eigenvalues --- 0.03884 0.04317 0.04358 0.04434 0.04490 Eigenvalues --- 0.04575 0.04700 0.05614 0.05641 0.07091 Eigenvalues --- 0.07554 0.07870 0.10860 0.12015 0.12029 Eigenvalues --- 0.12299 0.12366 0.13202 0.13976 0.14158 Eigenvalues --- 0.14541 0.15030 0.15478 0.16554 0.17741 Eigenvalues --- 0.18413 0.19227 0.22055 0.23142 0.24727 Eigenvalues --- 0.25910 0.26445 0.27387 0.28373 0.29321 Eigenvalues --- 0.31239 0.31440 0.32088 0.32389 0.32841 Eigenvalues --- 0.33089 0.33167 0.33317 0.33372 0.33549 Eigenvalues --- 0.33778 0.33861 0.34160 0.42116 0.47767 Eigenvalues --- 0.62014 0.69694 1.30151 Eigenvectors required to have negative eigenvalues: R13 R20 A15 R12 D29 1 -0.93610 0.16139 0.09195 -0.08828 0.07808 A35 D33 A11 D44 D41 1 0.06862 0.06690 0.06605 -0.06257 0.06225 RFO step: Lambda0=2.538535104D-09 Lambda=-5.63958849D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00806053 RMS(Int)= 0.00001850 Iteration 2 RMS(Cart)= 0.00003668 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 2.05921 0.00000 0.00000 -0.00002 -0.00002 2.05919 R2 2.05824 -0.00001 0.00000 0.00000 0.00000 2.05824 R3 2.05865 0.00000 0.00000 -0.00003 -0.00003 2.05861 R4 2.87190 0.00000 0.00000 -0.00009 -0.00009 2.87181 R5 2.95764 -0.00007 0.00000 0.00047 0.00047 2.95811 R6 2.87581 0.00000 0.00000 0.00012 0.00012 2.87593 R7 2.71296 -0.00007 0.00000 -0.00044 -0.00044 2.71251 R8 2.05741 -0.00001 0.00000 -0.00012 -0.00012 2.05729 R9 2.06452 0.00000 0.00000 -0.00002 -0.00002 2.06450 R10 2.84604 0.00004 0.00000 0.00031 0.00031 2.84635 R11 2.84271 -0.00002 0.00000 -0.00003 -0.00003 2.84268 R12 2.61961 -0.00001 0.00000 0.00015 0.00015 2.61976 R13 2.28116 -0.00005 0.00000 -0.00039 -0.00039 2.28078 R14 2.05766 0.00000 0.00000 0.00000 0.00000 2.05766 R15 2.05380 0.00000 0.00000 0.00000 0.00000 2.05380 R16 2.06677 0.00000 0.00000 -0.00001 -0.00001 2.06676 R17 2.05728 0.00000 0.00000 -0.00006 -0.00006 2.05721 R18 2.06096 0.00000 0.00000 -0.00004 -0.00004 2.06092 R19 2.05881 0.00000 0.00000 -0.00001 -0.00001 2.05880 R20 2.61674 0.00002 0.00000 0.00029 0.00029 2.61702 R21 1.82469 0.00000 0.00000 0.00001 0.00001 1.82470 R22 2.68737 0.00002 0.00000 0.00005 0.00005 2.68742 A1 1.89953 0.00000 0.00000 -0.00023 -0.00023 1.89930 A2 1.89307 0.00000 0.00000 0.00014 0.00014 1.89321 A3 1.91675 0.00000 0.00000 -0.00010 -0.00010 1.91666 A4 1.90122 0.00000 0.00000 -0.00004 -0.00004 1.90119 A5 1.92680 0.00001 0.00000 0.00000 0.00000 1.92679 A6 1.92589 0.00000 0.00000 0.00022 0.00022 1.92611 A7 1.94616 0.00006 0.00000 -0.00006 -0.00006 1.94610 A8 1.94989 -0.00004 0.00000 -0.00026 -0.00026 1.94963 A9 1.80222 0.00003 0.00000 0.00044 0.00044 1.80265 A10 1.93112 0.00000 0.00000 0.00004 0.00004 1.93116 A11 1.90931 -0.00009 0.00000 -0.00034 -0.00034 1.90897 A12 1.92095 0.00004 0.00000 0.00020 0.00020 1.92116 A13 1.91474 0.00004 0.00000 0.00032 0.00031 1.91506 A14 1.90442 0.00003 0.00000 -0.00043 -0.00043 1.90399 A15 1.98146 -0.00012 0.00000 0.00015 0.00014 1.98161 A16 1.87441 -0.00001 0.00000 0.00035 0.00035 1.87476 A17 1.87825 0.00004 0.00000 0.00134 0.00134 1.87959 A18 1.90753 0.00003 0.00000 -0.00170 -0.00170 1.90583 A19 2.07125 0.00000 0.00000 0.00006 0.00006 2.07131 A20 1.87443 0.00001 0.00000 -0.00047 -0.00047 1.87396 A21 2.02366 -0.00001 0.00000 -0.00017 -0.00017 2.02349 A22 1.92034 0.00000 0.00000 -0.00009 -0.00009 1.92025 A23 1.93213 0.00000 0.00000 0.00007 0.00007 1.93219 A24 1.92172 0.00000 0.00000 0.00000 0.00000 1.92171 A25 1.90049 0.00000 0.00000 0.00000 0.00000 1.90049 A26 1.89376 0.00000 0.00000 0.00000 0.00000 1.89376 A27 1.89470 0.00000 0.00000 0.00002 0.00002 1.89472 A28 1.92638 -0.00001 0.00000 0.00023 0.00023 1.92662 A29 1.92136 0.00000 0.00000 -0.00015 -0.00015 1.92121 A30 1.92382 0.00000 0.00000 -0.00010 -0.00010 1.92372 A31 1.89698 0.00000 0.00000 0.00008 0.00008 1.89706 A32 1.89839 0.00000 0.00000 -0.00009 -0.00009 1.89830 A33 1.89632 0.00000 0.00000 0.00002 0.00002 1.89633 A34 1.91887 -0.00021 0.00000 -0.00039 -0.00039 1.91848 A35 1.71438 -0.00012 0.00000 -0.00028 -0.00028 1.71410 A36 1.91769 0.00003 0.00000 0.00001 0.00001 1.91769 A37 1.75950 0.00001 0.00000 0.00010 0.00010 1.75961 D1 -1.12059 -0.00002 0.00000 0.00536 0.00536 -1.11523 D2 1.05052 0.00000 0.00000 0.00517 0.00517 1.05569 D3 3.11429 0.00004 0.00000 0.00553 0.00553 3.11982 D4 0.97400 -0.00002 0.00000 0.00500 0.00500 0.97900 D5 -3.13808 0.00000 0.00000 0.00482 0.00482 -3.13326 D6 -1.07431 0.00004 0.00000 0.00518 0.00518 -1.06912 D7 3.07658 -0.00002 0.00000 0.00510 0.00510 3.08168 D8 -1.03550 0.00000 0.00000 0.00491 0.00491 -1.03059 D9 1.02827 0.00004 0.00000 0.00528 0.00528 1.03355 D10 2.21177 0.00000 0.00000 -0.01344 -0.01344 2.19833 D11 0.16271 -0.00003 0.00000 -0.01379 -0.01379 0.14891 D12 -1.96941 -0.00001 0.00000 -0.01139 -0.01139 -1.98081 D13 0.03016 0.00000 0.00000 -0.01309 -0.01309 0.01707 D14 -2.01891 -0.00002 0.00000 -0.01344 -0.01344 -2.03235 D15 2.13216 0.00000 0.00000 -0.01104 -0.01104 2.12112 D16 -2.08900 0.00001 0.00000 -0.01314 -0.01314 -2.10215 D17 2.14512 -0.00001 0.00000 -0.01350 -0.01350 2.13162 D18 0.01300 0.00001 0.00000 -0.01110 -0.01110 0.00190 D19 3.03581 0.00000 0.00000 0.00298 0.00298 3.03879 D20 -1.15327 0.00000 0.00000 0.00314 0.00314 -1.15014 D21 0.93838 0.00000 0.00000 0.00300 0.00300 0.94138 D22 -1.06787 0.00005 0.00000 0.00274 0.00274 -1.06513 D23 1.02623 0.00005 0.00000 0.00289 0.00289 1.02912 D24 3.11788 0.00005 0.00000 0.00276 0.00276 3.12064 D25 1.04440 -0.00004 0.00000 0.00248 0.00248 1.04688 D26 3.13850 -0.00004 0.00000 0.00263 0.00263 3.14113 D27 -1.05303 -0.00004 0.00000 0.00250 0.00250 -1.05053 D28 3.02204 -0.00004 0.00000 0.00635 0.00635 3.02839 D29 0.94799 -0.00008 0.00000 0.00635 0.00635 0.95434 D30 -1.17730 -0.00005 0.00000 0.00638 0.00638 -1.17092 D31 -2.63945 0.00000 0.00000 0.00724 0.00724 -2.63220 D32 1.30597 0.00000 0.00000 0.00794 0.00794 1.31391 D33 -0.51695 -0.00001 0.00000 0.00869 0.00869 -0.50827 D34 -2.85472 0.00000 0.00000 0.00938 0.00938 -2.84534 D35 1.51334 0.00002 0.00000 0.00894 0.00894 1.52228 D36 -0.82442 0.00003 0.00000 0.00963 0.00963 -0.81479 D37 1.02308 0.00000 0.00000 0.00048 0.00048 1.02356 D38 3.12457 0.00000 0.00000 0.00047 0.00047 3.12504 D39 -1.06344 0.00000 0.00000 0.00054 0.00054 -1.06291 D40 -2.98817 0.00000 0.00000 -0.00038 -0.00038 -2.98855 D41 -0.88667 0.00000 0.00000 -0.00039 -0.00039 -0.88707 D42 1.20850 0.00000 0.00000 -0.00033 -0.00033 1.20817 D43 -2.87792 0.00000 0.00000 -0.00027 -0.00027 -2.87819 D44 1.04263 0.00000 0.00000 0.00027 0.00027 1.04290 D45 -1.10221 0.00005 0.00000 0.00153 0.00153 -1.10067 D46 1.59622 0.00001 0.00000 -0.00095 -0.00095 1.59527 Item Value Threshold Converged? Maximum Force 0.000210 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.028825 0.001800 NO RMS Displacement 0.008065 0.001200 NO Predicted change in Energy=-2.807048D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.016190 -1.079371 -1.120071 2 1 0 -2.463096 -0.590835 -1.985521 3 1 0 -1.238078 -1.759735 -1.463498 4 1 0 -2.788876 -1.654283 -0.610991 5 6 0 -1.431167 -0.034929 -0.183928 6 6 0 -0.257959 0.749645 -0.860971 7 1 0 -0.451602 1.819556 -0.806200 8 1 0 -0.210891 0.479579 -1.918503 9 6 0 1.082969 0.493968 -0.224381 10 1 0 0.658854 0.347388 1.024647 11 6 0 2.123564 1.579196 -0.272453 12 1 0 1.744486 2.480666 0.206380 13 1 0 3.030499 1.264811 0.237270 14 1 0 2.372113 1.816012 -1.310859 15 6 0 -2.496689 0.925811 0.323761 16 1 0 -2.076726 1.597915 1.070102 17 1 0 -2.888078 1.521126 -0.501955 18 1 0 -3.319383 0.371737 0.774453 19 8 0 -0.915647 -0.817997 0.903001 20 8 0 -0.214742 -0.005854 1.778798 21 1 0 2.085452 -1.681651 0.882765 22 8 0 1.500173 -0.764521 -0.629383 23 8 0 2.570547 -1.207722 0.195422 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089677 0.000000 3 H 1.089172 1.771865 0.000000 4 H 1.089371 1.768159 1.772812 0.000000 5 C 1.519695 2.149336 2.156278 2.155937 0.000000 6 C 2.550257 2.814983 2.760554 3.499557 1.565363 7 H 3.309113 3.353638 3.723159 4.191481 2.187667 8 H 2.515338 2.494535 2.505329 3.592905 2.182325 9 C 3.589213 4.105240 3.464368 4.444732 2.569485 10 H 3.713667 4.437110 3.772159 4.309158 2.444384 11 C 4.992394 5.355472 4.885456 5.890846 3.905042 12 H 5.345655 5.651752 5.446575 6.190095 4.070054 13 H 5.727708 6.209976 5.501022 6.565500 4.666176 14 H 5.260879 5.443099 5.083576 6.258480 4.377316 15 C 2.517198 2.762993 3.462738 2.759714 1.521876 16 H 3.459536 3.778458 4.289088 3.729615 2.157665 17 H 2.811555 2.615714 3.796197 3.178828 2.155235 18 H 2.719053 3.045854 3.726047 2.511105 2.156207 19 O 2.317830 3.284777 2.567323 2.549615 1.435400 20 O 3.577862 4.423505 3.825676 3.880023 2.309292 21 H 4.604081 5.486915 4.069017 5.098150 4.026927 22 O 3.564368 4.192467 3.030547 4.380406 3.053439 23 O 4.773380 5.520383 4.190746 5.438119 4.187251 6 7 8 9 10 6 C 0.000000 7 H 1.088673 0.000000 8 H 1.092486 1.758038 0.000000 9 C 1.506223 2.109646 2.131745 0.000000 10 H 2.134926 2.598536 3.071818 1.327188 0.000000 11 C 2.589625 2.640859 3.060771 1.504283 2.311967 12 H 2.854025 2.507028 3.513258 2.137786 2.529631 13 H 3.505065 3.677173 3.971216 2.144806 2.662016 14 H 2.873467 2.868459 2.971060 2.142458 3.247568 15 C 2.539003 2.501595 3.232916 3.647040 3.283789 16 H 2.785053 2.492120 3.696455 3.588601 3.008203 17 H 2.764345 2.473468 3.202930 4.111122 4.035951 18 H 3.491381 3.580337 4.114166 4.515896 3.986171 19 O 2.449827 3.177010 3.184536 2.643238 1.962645 20 O 2.746092 3.173395 3.729034 2.438565 1.206935 21 H 3.800445 4.641949 4.217963 2.638950 2.484414 22 O 2.331814 3.243169 2.477370 1.386319 2.163325 23 O 3.598291 4.393296 3.879700 2.298885 2.600106 11 12 13 14 15 11 C 0.000000 12 H 1.088866 0.000000 13 H 1.086824 1.770053 0.000000 14 H 1.093684 1.771354 1.770310 0.000000 15 C 4.704160 4.518730 5.538250 5.212454 0.000000 16 H 4.409675 4.015834 5.185394 5.050615 1.088631 17 H 5.017230 4.783629 5.970068 5.330187 1.090593 18 H 5.672710 5.514803 6.434838 6.231178 1.089470 19 O 4.045371 4.294504 4.511469 4.759048 2.424062 20 O 3.491087 3.534664 3.810838 4.422328 2.862239 21 H 3.459639 4.230678 3.160920 4.138575 5.301637 22 O 2.451332 3.359975 2.685363 2.807818 4.443041 23 O 2.861052 3.779776 2.515299 3.383966 5.499574 16 17 18 19 20 16 H 0.000000 17 H 1.770749 0.000000 18 H 1.770626 1.770970 0.000000 19 O 2.685639 3.366880 2.685132 0.000000 20 O 2.557599 3.831479 3.284826 1.384870 0.000000 21 H 5.302299 6.075461 5.782765 3.122964 2.983632 22 O 4.611243 4.949462 5.146839 2.861336 3.052186 23 O 5.498528 6.142438 6.125458 3.578561 3.421900 21 22 23 21 H 0.000000 22 O 1.862866 0.000000 23 O 0.965591 1.422122 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.022768 -0.980469 -1.185313 2 1 0 -2.465061 -0.431711 -2.016359 3 1 0 -1.249275 -1.642024 -1.573061 4 1 0 -2.800252 -1.582477 -0.716446 5 6 0 -1.431181 -0.005503 -0.180853 6 6 0 -0.251449 0.813983 -0.802975 7 1 0 -0.437290 1.879220 -0.676721 8 1 0 -0.205132 0.615084 -1.876204 9 6 0 1.086819 0.506273 -0.184058 10 1 0 0.660179 0.279431 1.052044 11 6 0 2.135415 1.584543 -0.158557 12 1 0 1.762412 2.454666 0.379387 13 1 0 3.039419 1.229981 0.329549 14 1 0 2.386911 1.888596 -1.178580 15 6 0 -2.490208 0.926907 0.389395 16 1 0 -2.066190 1.544332 1.179404 17 1 0 -2.876247 1.579125 -0.394810 18 1 0 -3.317476 0.349974 0.801368 19 8 0 -0.922699 -0.863478 0.851473 20 8 0 -0.216869 -0.117095 1.780225 21 1 0 2.071995 -1.746045 0.775395 22 8 0 1.495237 -0.725288 -0.672250 23 8 0 2.561362 -1.230709 0.121702 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0227366 0.9205143 0.8840452 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 620.9574468086 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 620.9420340095 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.65D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "24-mhp-avtz-17ooh-15-ts56.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.002819 -0.000591 0.000169 Ang= -0.33 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7579 S= 0.5039 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.146435258 A.U. after 12 cycles NFock= 12 Conv=0.77D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7579 S= 0.5039 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7579, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000011413 -0.000000458 -0.000002225 2 1 -0.000005306 0.000001359 0.000000166 3 1 0.000011527 -0.000001784 -0.000004984 4 1 -0.000000190 -0.000001650 -0.000000801 5 6 -0.000015466 0.000046713 0.000005816 6 6 0.000035017 -0.000092889 -0.000049326 7 1 -0.000000350 0.000006786 0.000017714 8 1 -0.000011596 0.000028983 -0.000007741 9 6 -0.000012586 0.000048582 -0.000041449 10 1 0.000038859 0.000018423 0.000030931 11 6 0.000001123 0.000005056 0.000012877 12 1 0.000000915 0.000002415 0.000004717 13 1 0.000002540 -0.000001160 -0.000000434 14 1 -0.000001963 0.000003344 0.000001050 15 6 0.000000440 0.000000560 -0.000000898 16 1 -0.000004658 0.000002381 -0.000001277 17 1 -0.000001921 -0.000001468 -0.000001682 18 1 0.000000445 -0.000001883 0.000003392 19 8 -0.000004949 0.000011222 0.000042178 20 8 -0.000031338 -0.000057603 -0.000007974 21 1 -0.000003394 -0.000001819 -0.000003101 22 8 -0.000000822 -0.000029851 0.000011126 23 8 -0.000007738 0.000014744 -0.000008075 ------------------------------------------------------------------- Cartesian Forces: Max 0.000092889 RMS 0.000021361 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000169480 RMS 0.000025865 Search for a saddle point. Step number 25 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 5 6 7 8 14 15 16 17 18 19 21 22 23 24 25 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.20321 0.00015 0.00286 0.00344 0.00381 Eigenvalues --- 0.01086 0.01537 0.01903 0.03133 0.03624 Eigenvalues --- 0.03886 0.04335 0.04359 0.04443 0.04492 Eigenvalues --- 0.04575 0.04710 0.05614 0.05641 0.07091 Eigenvalues --- 0.07556 0.07872 0.10861 0.12015 0.12029 Eigenvalues --- 0.12299 0.12366 0.13203 0.13976 0.14159 Eigenvalues --- 0.14541 0.15031 0.15477 0.16555 0.17733 Eigenvalues --- 0.18410 0.19229 0.22054 0.23142 0.24727 Eigenvalues --- 0.25910 0.26446 0.27387 0.28365 0.29317 Eigenvalues --- 0.31251 0.31438 0.32090 0.32394 0.32841 Eigenvalues --- 0.33089 0.33167 0.33317 0.33372 0.33551 Eigenvalues --- 0.33778 0.33862 0.34158 0.42108 0.47765 Eigenvalues --- 0.62024 0.69710 1.30192 Eigenvectors required to have negative eigenvalues: R13 R20 A15 R12 D29 1 -0.93605 0.16105 0.09219 -0.08846 0.07800 A35 D33 A11 D44 D41 1 0.06919 0.06747 0.06598 -0.06333 0.06321 RFO step: Lambda0=3.923703279D-09 Lambda=-4.10451382D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00650136 RMS(Int)= 0.00001137 Iteration 2 RMS(Cart)= 0.00002410 RMS(Int)= 0.00000007 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05919 0.00000 0.00000 0.00001 0.00001 2.05920 R2 2.05824 0.00001 0.00000 -0.00001 -0.00001 2.05823 R3 2.05861 0.00000 0.00000 0.00002 0.00002 2.05864 R4 2.87181 0.00000 0.00000 0.00007 0.00007 2.87188 R5 2.95811 0.00002 0.00000 -0.00042 -0.00042 2.95769 R6 2.87593 0.00000 0.00000 -0.00008 -0.00008 2.87585 R7 2.71251 0.00006 0.00000 0.00034 0.00034 2.71285 R8 2.05729 0.00001 0.00000 0.00006 0.00006 2.05736 R9 2.06450 0.00000 0.00000 0.00003 0.00003 2.06452 R10 2.84635 -0.00004 0.00000 -0.00017 -0.00017 2.84618 R11 2.84268 0.00001 0.00000 0.00000 0.00000 2.84269 R12 2.61976 0.00001 0.00000 -0.00013 -0.00013 2.61963 R13 2.28078 0.00001 0.00000 0.00022 0.00022 2.28099 R14 2.05766 0.00000 0.00000 0.00000 0.00000 2.05766 R15 2.05380 0.00000 0.00000 0.00000 0.00000 2.05380 R16 2.06676 0.00000 0.00000 0.00001 0.00001 2.06677 R17 2.05721 0.00000 0.00000 0.00005 0.00005 2.05726 R18 2.06092 0.00000 0.00000 0.00003 0.00003 2.06095 R19 2.05880 0.00000 0.00000 0.00000 0.00000 2.05880 R20 2.61702 0.00000 0.00000 -0.00014 -0.00014 2.61689 R21 1.82470 0.00000 0.00000 -0.00001 -0.00001 1.82469 R22 2.68742 -0.00002 0.00000 -0.00001 -0.00001 2.68741 A1 1.89930 0.00000 0.00000 0.00015 0.00015 1.89945 A2 1.89321 0.00000 0.00000 -0.00010 -0.00010 1.89311 A3 1.91666 0.00000 0.00000 0.00007 0.00007 1.91672 A4 1.90119 0.00000 0.00000 0.00003 0.00003 1.90122 A5 1.92679 -0.00001 0.00000 0.00000 0.00000 1.92679 A6 1.92611 0.00000 0.00000 -0.00014 -0.00014 1.92597 A7 1.94610 -0.00004 0.00000 0.00012 0.00012 1.94622 A8 1.94963 0.00003 0.00000 0.00017 0.00017 1.94980 A9 1.80265 -0.00002 0.00000 -0.00025 -0.00025 1.80240 A10 1.93116 0.00000 0.00000 -0.00008 -0.00008 1.93108 A11 1.90897 0.00005 0.00000 0.00021 0.00021 1.90919 A12 1.92116 -0.00002 0.00000 -0.00018 -0.00018 1.92097 A13 1.91506 -0.00002 0.00000 -0.00006 -0.00006 1.91500 A14 1.90399 -0.00001 0.00000 0.00018 0.00018 1.90417 A15 1.98161 0.00005 0.00000 -0.00020 -0.00020 1.98141 A16 1.87476 0.00000 0.00000 -0.00017 -0.00017 1.87459 A17 1.87959 -0.00002 0.00000 -0.00087 -0.00087 1.87872 A18 1.90583 -0.00001 0.00000 0.00112 0.00112 1.90695 A19 2.07131 0.00001 0.00000 -0.00009 -0.00009 2.07121 A20 1.87396 -0.00001 0.00000 0.00037 0.00037 1.87433 A21 2.02349 0.00001 0.00000 0.00012 0.00012 2.02361 A22 1.92025 0.00000 0.00000 0.00006 0.00006 1.92031 A23 1.93219 0.00000 0.00000 -0.00005 -0.00005 1.93214 A24 1.92171 0.00000 0.00000 0.00002 0.00002 1.92174 A25 1.90049 0.00000 0.00000 -0.00002 -0.00002 1.90048 A26 1.89376 0.00000 0.00000 -0.00001 -0.00001 1.89375 A27 1.89472 0.00000 0.00000 0.00000 0.00000 1.89472 A28 1.92662 0.00001 0.00000 -0.00021 -0.00021 1.92641 A29 1.92121 0.00000 0.00000 0.00013 0.00013 1.92134 A30 1.92372 0.00000 0.00000 0.00008 0.00008 1.92380 A31 1.89706 0.00000 0.00000 -0.00006 -0.00006 1.89700 A32 1.89830 0.00000 0.00000 0.00007 0.00007 1.89838 A33 1.89633 0.00000 0.00000 -0.00001 -0.00001 1.89632 A34 1.91848 0.00017 0.00000 0.00024 0.00024 1.91872 A35 1.71410 0.00011 0.00000 0.00001 0.00001 1.71412 A36 1.91769 -0.00002 0.00000 0.00002 0.00002 1.91772 A37 1.75961 -0.00001 0.00000 -0.00008 -0.00008 1.75953 D1 -1.11523 0.00001 0.00000 -0.00320 -0.00320 -1.11843 D2 1.05569 0.00000 0.00000 -0.00308 -0.00308 1.05260 D3 3.11982 -0.00002 0.00000 -0.00336 -0.00336 3.11646 D4 0.97900 0.00001 0.00000 -0.00297 -0.00297 0.97603 D5 -3.13326 0.00000 0.00000 -0.00286 -0.00286 -3.13612 D6 -1.06912 -0.00002 0.00000 -0.00314 -0.00314 -1.07226 D7 3.08168 0.00001 0.00000 -0.00303 -0.00303 3.07865 D8 -1.03059 0.00000 0.00000 -0.00291 -0.00291 -1.03350 D9 1.03355 -0.00002 0.00000 -0.00319 -0.00319 1.03035 D10 2.19833 0.00001 0.00000 0.01064 0.01064 2.20898 D11 0.14891 0.00002 0.00000 0.01078 0.01078 0.15970 D12 -1.98081 0.00000 0.00000 0.00935 0.00935 -1.97146 D13 0.01707 0.00001 0.00000 0.01039 0.01039 0.02746 D14 -2.03235 0.00002 0.00000 0.01053 0.01053 -2.02182 D15 2.12112 0.00000 0.00000 0.00910 0.00910 2.13022 D16 -2.10215 -0.00001 0.00000 0.01053 0.01053 -2.09161 D17 2.13162 0.00001 0.00000 0.01067 0.01067 2.14229 D18 0.00190 -0.00001 0.00000 0.00924 0.00924 0.01114 D19 3.03879 0.00001 0.00000 -0.00202 -0.00202 3.03678 D20 -1.15014 0.00001 0.00000 -0.00214 -0.00214 -1.15228 D21 0.94138 0.00000 0.00000 -0.00202 -0.00202 0.93936 D22 -1.06513 -0.00003 0.00000 -0.00179 -0.00179 -1.06692 D23 1.02912 -0.00003 0.00000 -0.00192 -0.00192 1.02721 D24 3.12064 -0.00003 0.00000 -0.00180 -0.00180 3.11884 D25 1.04688 0.00003 0.00000 -0.00170 -0.00170 1.04518 D26 3.14113 0.00003 0.00000 -0.00182 -0.00182 3.13931 D27 -1.05053 0.00003 0.00000 -0.00170 -0.00170 -1.05224 D28 3.02839 0.00001 0.00000 -0.00521 -0.00521 3.02318 D29 0.95434 0.00004 0.00000 -0.00532 -0.00532 0.94902 D30 -1.17092 0.00002 0.00000 -0.00524 -0.00524 -1.17616 D31 -2.63220 0.00001 0.00000 -0.00582 -0.00582 -2.63802 D32 1.31391 0.00000 0.00000 -0.00630 -0.00630 1.30760 D33 -0.50827 0.00000 0.00000 -0.00664 -0.00664 -0.51490 D34 -2.84534 -0.00001 0.00000 -0.00712 -0.00712 -2.85246 D35 1.52228 -0.00001 0.00000 -0.00673 -0.00673 1.51555 D36 -0.81479 -0.00002 0.00000 -0.00721 -0.00721 -0.82200 D37 1.02356 0.00000 0.00000 0.00016 0.00016 1.02372 D38 3.12504 0.00000 0.00000 0.00014 0.00014 3.12519 D39 -1.06291 0.00000 0.00000 0.00012 0.00012 -1.06278 D40 -2.98855 0.00000 0.00000 0.00078 0.00078 -2.98777 D41 -0.88707 0.00000 0.00000 0.00076 0.00076 -0.88631 D42 1.20817 0.00000 0.00000 0.00074 0.00074 1.20891 D43 -2.87819 0.00000 0.00000 0.00015 0.00015 -2.87804 D44 1.04290 -0.00001 0.00000 -0.00020 -0.00020 1.04270 D45 -1.10067 -0.00003 0.00000 -0.00144 -0.00144 -1.10212 D46 1.59527 0.00000 0.00000 0.00110 0.00110 1.59636 Item Value Threshold Converged? Maximum Force 0.000169 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.022758 0.001800 NO RMS Displacement 0.006499 0.001200 NO Predicted change in Energy=-2.032628D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.010361 -1.080889 -1.118546 2 1 0 -2.459511 -0.595004 -1.984333 3 1 0 -1.228484 -1.757260 -1.461291 4 1 0 -2.780281 -1.659656 -0.609618 5 6 0 -1.431385 -0.033098 -0.182326 6 6 0 -0.259204 0.754505 -0.857118 7 1 0 -0.451532 1.824270 -0.794727 8 1 0 -0.215133 0.491622 -1.916601 9 6 0 1.082604 0.494282 -0.224442 10 1 0 0.660197 0.349766 1.025771 11 6 0 2.126398 1.576323 -0.274950 12 1 0 1.751569 2.478706 0.205505 13 1 0 3.033823 1.258797 0.231948 14 1 0 2.372664 1.812972 -1.313942 15 6 0 -2.501344 0.924725 0.321401 16 1 0 -2.085772 1.597820 1.069343 17 1 0 -2.891229 1.519204 -0.505650 18 1 0 -3.324279 0.368494 0.768986 19 8 0 -0.916344 -0.813234 0.907172 20 8 0 -0.214755 0.000818 1.780530 21 1 0 2.081147 -1.685218 0.879617 22 8 0 1.494812 -0.765455 -0.630435 23 8 0 2.565933 -1.211978 0.191593 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089683 0.000000 3 H 1.089166 1.771959 0.000000 4 H 1.089383 1.768112 1.772836 0.000000 5 C 1.519732 2.149421 2.156306 2.155874 0.000000 6 C 2.550210 2.816583 2.759256 3.499323 1.565143 7 H 3.312817 3.361552 3.724959 4.194649 2.187456 8 H 2.516451 2.494508 2.508318 3.593910 2.182272 9 C 3.584273 4.102479 3.455483 4.439559 2.569055 10 H 3.711704 4.436879 3.767247 4.306874 2.445567 11 C 4.988507 5.354177 4.876004 5.887195 3.905974 12 H 5.345647 5.654757 5.440803 6.190972 4.073177 13 H 5.722041 6.206867 5.489163 6.559680 4.666765 14 H 5.255808 5.440375 5.073119 6.253644 4.377136 15 C 2.517339 2.761835 3.462832 2.761092 1.521833 16 H 3.459483 3.777975 4.289011 3.729934 2.157496 17 H 2.812838 2.615867 3.796471 3.182495 2.155301 18 H 2.718432 3.042519 3.726302 2.511947 2.156228 19 O 2.317767 3.284781 2.568702 2.547811 1.435579 20 O 3.577559 4.423588 3.824643 3.879679 2.309577 21 H 4.593289 5.477988 4.054466 5.084482 4.024315 22 O 3.553025 4.183152 3.015019 4.367659 3.049554 23 O 4.761945 5.510935 4.174561 5.424423 4.184272 6 7 8 9 10 6 C 0.000000 7 H 1.088706 0.000000 8 H 1.092500 1.757964 0.000000 9 C 1.506135 2.108949 2.132494 0.000000 10 H 2.134099 2.593128 3.073090 1.327533 0.000000 11 C 2.589478 2.641471 3.058490 1.504285 2.312155 12 H 2.853987 2.506473 3.509951 2.137828 2.529093 13 H 3.504911 3.677162 3.969954 2.144769 2.662816 14 H 2.873285 2.871549 2.967467 2.142478 3.247732 15 C 2.538715 2.501330 3.228465 3.650740 3.289689 16 H 2.785459 2.489333 3.693078 3.595870 3.016602 17 H 2.763305 2.475632 3.195027 4.113501 4.040478 18 H 3.491119 3.580107 4.110271 4.519219 3.992786 19 O 2.449971 3.173159 3.188737 2.643093 1.962682 20 O 2.743576 3.164331 3.729567 2.438557 1.207050 21 H 3.800755 4.640517 4.222603 2.639367 2.486287 22 O 2.332002 3.243752 2.481609 1.386248 2.164097 23 O 3.598368 4.392804 3.883436 2.298842 2.601294 11 12 13 14 15 11 C 0.000000 12 H 1.088866 0.000000 13 H 1.086825 1.770043 0.000000 14 H 1.093687 1.771350 1.770315 0.000000 15 C 4.711285 4.529411 5.545960 5.217210 0.000000 16 H 4.421534 4.030802 5.198694 5.060039 1.088657 17 H 5.023253 4.793951 5.976463 5.333687 1.090609 18 H 5.679660 5.525825 6.442555 6.235405 1.089472 19 O 4.045452 4.294994 4.511437 4.758979 2.424016 20 O 3.491163 3.533704 3.812333 4.422035 2.865510 21 H 3.460163 4.230995 3.161375 4.139326 5.303077 22 O 2.451366 3.359956 2.685118 2.808219 4.442067 23 O 2.861028 3.779489 2.515011 3.384422 5.500877 16 17 18 19 20 16 H 0.000000 17 H 1.770746 0.000000 18 H 1.770694 1.770978 0.000000 19 O 2.684594 3.366972 2.685838 0.000000 20 O 2.560646 3.833487 3.290524 1.384797 0.000000 21 H 5.308253 6.075509 5.783477 3.121870 2.987563 22 O 4.614639 4.946979 5.144693 2.860103 3.053285 23 O 5.504887 6.142160 6.125837 3.577333 3.424592 21 22 23 21 H 0.000000 22 O 1.862797 0.000000 23 O 0.965584 1.422116 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.013743 -0.990048 -1.182193 2 1 0 -2.457631 -0.448214 -2.016931 3 1 0 -1.235385 -1.648861 -1.564825 4 1 0 -2.788614 -1.594341 -0.711916 5 6 0 -1.430355 -0.006460 -0.181293 6 6 0 -0.251483 0.813954 -0.803267 7 1 0 -0.437090 1.878991 -0.674710 8 1 0 -0.206495 0.617325 -1.876984 9 6 0 1.087065 0.506007 -0.185285 10 1 0 0.660664 0.286636 1.052617 11 6 0 2.137908 1.582219 -0.166102 12 1 0 1.767701 2.455347 0.368897 13 1 0 3.042025 1.227771 0.321882 14 1 0 2.388245 1.881535 -1.187813 15 6 0 -2.495377 0.925110 0.378959 16 1 0 -2.077332 1.547544 1.168256 17 1 0 -2.879400 1.572521 -0.410226 18 1 0 -3.322966 0.347480 0.789310 19 8 0 -0.923018 -0.856341 0.858514 20 8 0 -0.218366 -0.102920 1.782358 21 1 0 2.068870 -1.744568 0.782820 22 8 0 1.492172 -0.728658 -0.668165 23 8 0 2.558377 -1.232562 0.126631 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0219595 0.9210637 0.8846167 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 621.0107946420 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 620.9953771641 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.65D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "24-mhp-avtz-17ooh-15-ts56.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.002737 0.000475 -0.000157 Ang= 0.32 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7579 S= 0.5039 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.146435095 A.U. after 12 cycles NFock= 12 Conv=0.60D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7579 S= 0.5039 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7579, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001633 0.000000044 -0.000001465 2 1 0.000000562 0.000001149 -0.000000849 3 1 0.000000346 0.000000668 -0.000001916 4 1 0.000000365 0.000000287 -0.000002202 5 6 -0.000001885 0.000005396 0.000001647 6 6 0.000004721 -0.000008858 -0.000006212 7 1 0.000000365 0.000000895 0.000003608 8 1 -0.000001317 0.000003750 -0.000000106 9 6 0.000001518 0.000007092 -0.000014858 10 1 0.000000540 -0.000000353 0.000011309 11 6 0.000000325 0.000001234 0.000001450 12 1 -0.000000302 -0.000000156 0.000002735 13 1 -0.000000146 0.000000269 0.000000864 14 1 -0.000000488 0.000002203 0.000002133 15 6 -0.000000685 -0.000001530 -0.000000203 16 1 -0.000000502 -0.000001324 0.000000499 17 1 -0.000000333 -0.000000762 0.000000611 18 1 0.000000223 -0.000001414 -0.000000007 19 8 0.000001094 0.000003350 0.000005080 20 8 -0.000007539 -0.000010884 -0.000001597 21 1 0.000001020 -0.000001414 -0.000002055 22 8 0.000002896 -0.000001807 0.000003241 23 8 -0.000002410 0.000002166 -0.000001707 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014858 RMS 0.000003635 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000039044 RMS 0.000007148 Search for a saddle point. Step number 26 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 5 6 7 8 14 15 16 17 18 21 22 23 24 25 26 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.20325 0.00019 0.00279 0.00336 0.00392 Eigenvalues --- 0.01075 0.01540 0.01906 0.03133 0.03626 Eigenvalues --- 0.03888 0.04340 0.04361 0.04447 0.04494 Eigenvalues --- 0.04575 0.04713 0.05614 0.05641 0.07093 Eigenvalues --- 0.07556 0.07872 0.10861 0.12015 0.12029 Eigenvalues --- 0.12299 0.12366 0.13204 0.13976 0.14159 Eigenvalues --- 0.14540 0.15027 0.15478 0.16559 0.17724 Eigenvalues --- 0.18400 0.19230 0.22055 0.23145 0.24727 Eigenvalues --- 0.25910 0.26446 0.27387 0.28362 0.29327 Eigenvalues --- 0.31263 0.31449 0.32094 0.32402 0.32841 Eigenvalues --- 0.33089 0.33168 0.33317 0.33373 0.33554 Eigenvalues --- 0.33779 0.33863 0.34157 0.42122 0.47765 Eigenvalues --- 0.62038 0.69710 1.30318 Eigenvectors required to have negative eigenvalues: R13 R20 A15 R12 D29 1 -0.93588 0.16087 0.09250 -0.08873 0.07694 A35 D33 A11 D44 D41 1 0.06981 0.06757 0.06581 -0.06423 0.06389 RFO step: Lambda0=1.994155147D-09 Lambda=-1.15204567D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00078225 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05920 0.00000 0.00000 0.00000 0.00000 2.05920 R2 2.05823 0.00000 0.00000 0.00000 0.00000 2.05823 R3 2.05864 0.00000 0.00000 0.00000 0.00000 2.05863 R4 2.87188 0.00000 0.00000 0.00000 0.00000 2.87187 R5 2.95769 0.00001 0.00000 0.00005 0.00005 2.95774 R6 2.87585 0.00000 0.00000 0.00000 0.00000 2.87585 R7 2.71285 0.00001 0.00000 -0.00002 -0.00002 2.71283 R8 2.05736 0.00000 0.00000 0.00001 0.00001 2.05736 R9 2.06452 0.00000 0.00000 -0.00001 -0.00001 2.06452 R10 2.84618 0.00000 0.00000 -0.00001 -0.00001 2.84617 R11 2.84269 0.00000 0.00000 0.00001 0.00001 2.84269 R12 2.61963 0.00000 0.00000 0.00003 0.00003 2.61966 R13 2.28099 -0.00001 0.00000 0.00011 0.00011 2.28110 R14 2.05766 0.00000 0.00000 0.00000 0.00000 2.05766 R15 2.05380 0.00000 0.00000 0.00000 0.00000 2.05380 R16 2.06677 0.00000 0.00000 0.00000 0.00000 2.06677 R17 2.05726 0.00000 0.00000 -0.00001 -0.00001 2.05726 R18 2.06095 0.00000 0.00000 0.00000 0.00000 2.06095 R19 2.05880 0.00000 0.00000 0.00000 0.00000 2.05880 R20 2.61689 0.00000 0.00000 -0.00005 -0.00005 2.61684 R21 1.82469 0.00000 0.00000 0.00000 0.00000 1.82469 R22 2.68741 0.00000 0.00000 -0.00002 -0.00002 2.68739 A1 1.89945 0.00000 0.00000 -0.00001 -0.00001 1.89944 A2 1.89311 0.00000 0.00000 0.00000 0.00000 1.89312 A3 1.91672 0.00000 0.00000 0.00000 0.00000 1.91672 A4 1.90122 0.00000 0.00000 0.00000 0.00000 1.90122 A5 1.92679 0.00000 0.00000 -0.00001 -0.00001 1.92679 A6 1.92597 0.00000 0.00000 0.00002 0.00002 1.92598 A7 1.94622 -0.00001 0.00000 -0.00004 -0.00004 1.94618 A8 1.94980 0.00001 0.00000 -0.00001 -0.00001 1.94979 A9 1.80240 0.00000 0.00000 0.00000 0.00000 1.80240 A10 1.93108 0.00000 0.00000 0.00003 0.00003 1.93111 A11 1.90919 0.00002 0.00000 -0.00001 -0.00001 1.90918 A12 1.92097 -0.00001 0.00000 0.00003 0.00003 1.92100 A13 1.91500 -0.00001 0.00000 -0.00007 -0.00007 1.91493 A14 1.90417 -0.00001 0.00000 0.00003 0.00003 1.90420 A15 1.98141 0.00003 0.00000 0.00006 0.00006 1.98147 A16 1.87459 0.00000 0.00000 -0.00001 -0.00001 1.87458 A17 1.87872 -0.00001 0.00000 0.00001 0.00001 1.87873 A18 1.90695 -0.00001 0.00000 -0.00003 -0.00003 1.90692 A19 2.07121 0.00000 0.00000 -0.00001 -0.00001 2.07121 A20 1.87433 0.00000 0.00000 -0.00003 -0.00003 1.87430 A21 2.02361 0.00000 0.00000 0.00000 0.00000 2.02361 A22 1.92031 0.00000 0.00000 -0.00001 -0.00001 1.92030 A23 1.93214 0.00000 0.00000 0.00000 0.00000 1.93214 A24 1.92174 0.00000 0.00000 0.00001 0.00001 1.92175 A25 1.90048 0.00000 0.00000 0.00000 0.00000 1.90048 A26 1.89375 0.00000 0.00000 -0.00001 -0.00001 1.89374 A27 1.89472 0.00000 0.00000 0.00001 0.00001 1.89473 A28 1.92641 0.00000 0.00000 0.00005 0.00005 1.92645 A29 1.92134 0.00000 0.00000 -0.00002 -0.00002 1.92131 A30 1.92380 0.00000 0.00000 -0.00002 -0.00002 1.92378 A31 1.89700 0.00000 0.00000 0.00001 0.00001 1.89701 A32 1.89838 0.00000 0.00000 -0.00001 -0.00001 1.89836 A33 1.89632 0.00000 0.00000 0.00000 0.00000 1.89633 A34 1.91872 0.00004 0.00000 0.00002 0.00002 1.91874 A35 1.71412 0.00002 0.00000 0.00007 0.00007 1.71419 A36 1.91772 0.00000 0.00000 -0.00001 -0.00001 1.91771 A37 1.75953 0.00000 0.00000 0.00001 0.00001 1.75954 D1 -1.11843 0.00001 0.00000 0.00037 0.00037 -1.11806 D2 1.05260 0.00000 0.00000 0.00037 0.00037 1.05298 D3 3.11646 -0.00001 0.00000 0.00040 0.00040 3.11686 D4 0.97603 0.00001 0.00000 0.00035 0.00035 0.97639 D5 -3.13612 0.00000 0.00000 0.00035 0.00035 -3.13576 D6 -1.07226 -0.00001 0.00000 0.00038 0.00038 -1.07188 D7 3.07865 0.00001 0.00000 0.00036 0.00036 3.07901 D8 -1.03350 0.00000 0.00000 0.00036 0.00036 -1.03314 D9 1.03035 -0.00001 0.00000 0.00039 0.00039 1.03074 D10 2.20898 0.00000 0.00000 -0.00113 -0.00113 2.20785 D11 0.15970 0.00000 0.00000 -0.00110 -0.00110 0.15859 D12 -1.97146 0.00000 0.00000 -0.00113 -0.00113 -1.97258 D13 0.02746 0.00000 0.00000 -0.00111 -0.00111 0.02636 D14 -2.02182 0.00000 0.00000 -0.00108 -0.00108 -2.02290 D15 2.13022 0.00000 0.00000 -0.00110 -0.00110 2.12911 D16 -2.09161 0.00000 0.00000 -0.00116 -0.00116 -2.09277 D17 2.14229 0.00000 0.00000 -0.00113 -0.00113 2.14116 D18 0.01114 0.00000 0.00000 -0.00115 -0.00115 0.00998 D19 3.03678 0.00000 0.00000 0.00042 0.00042 3.03720 D20 -1.15228 0.00000 0.00000 0.00044 0.00044 -1.15183 D21 0.93936 0.00000 0.00000 0.00042 0.00042 0.93978 D22 -1.06692 -0.00001 0.00000 0.00038 0.00038 -1.06654 D23 1.02721 -0.00001 0.00000 0.00041 0.00041 1.02761 D24 3.11884 -0.00001 0.00000 0.00039 0.00039 3.11923 D25 1.04518 0.00001 0.00000 0.00041 0.00041 1.04559 D26 3.13931 0.00001 0.00000 0.00043 0.00043 3.13974 D27 -1.05224 0.00001 0.00000 0.00041 0.00041 -1.05182 D28 3.02318 0.00001 0.00000 0.00059 0.00059 3.02376 D29 0.94902 0.00002 0.00000 0.00063 0.00063 0.94965 D30 -1.17616 0.00001 0.00000 0.00059 0.00059 -1.17557 D31 -2.63802 0.00000 0.00000 0.00075 0.00075 -2.63727 D32 1.30760 0.00000 0.00000 0.00078 0.00078 1.30839 D33 -0.51490 0.00000 0.00000 0.00071 0.00071 -0.51419 D34 -2.85246 0.00000 0.00000 0.00074 0.00074 -2.85172 D35 1.51555 0.00000 0.00000 0.00069 0.00069 1.51624 D36 -0.82200 0.00000 0.00000 0.00072 0.00072 -0.82128 D37 1.02372 0.00000 0.00000 0.00031 0.00031 1.02403 D38 3.12519 0.00000 0.00000 0.00030 0.00030 3.12548 D39 -1.06278 0.00000 0.00000 0.00031 0.00031 -1.06247 D40 -2.98777 0.00000 0.00000 0.00026 0.00026 -2.98751 D41 -0.88631 0.00000 0.00000 0.00025 0.00025 -0.88606 D42 1.20891 0.00000 0.00000 0.00027 0.00027 1.20918 D43 -2.87804 0.00000 0.00000 -0.00008 -0.00008 -2.87812 D44 1.04270 0.00000 0.00000 -0.00004 -0.00004 1.04266 D45 -1.10212 -0.00001 0.00000 0.00023 0.00023 -1.10188 D46 1.59636 0.00000 0.00000 0.00009 0.00009 1.59645 Item Value Threshold Converged? Maximum Force 0.000039 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.002590 0.001800 NO RMS Displacement 0.000782 0.001200 YES Predicted change in Energy=-4.763150D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.011065 -1.080713 -1.118724 2 1 0 -2.459907 -0.594530 -1.984504 3 1 0 -1.229633 -1.757589 -1.461494 4 1 0 -2.781353 -1.658985 -0.609793 5 6 0 -1.431379 -0.033303 -0.182521 6 6 0 -0.259032 0.753866 -0.857588 7 1 0 -0.451484 1.823658 -0.796000 8 1 0 -0.214659 0.490252 -1.916873 9 6 0 1.082655 0.494219 -0.224429 10 1 0 0.660076 0.349443 1.025711 11 6 0 2.126038 1.576677 -0.274659 12 1 0 1.750792 2.478845 0.205875 13 1 0 3.033519 1.259435 0.232315 14 1 0 2.372343 1.813576 -1.313584 15 6 0 -2.500797 0.924906 0.321622 16 1 0 -2.084680 1.598024 1.069236 17 1 0 -2.890954 1.519335 -0.505334 18 1 0 -3.323641 0.368965 0.769734 19 8 0 -0.916348 -0.813808 0.906702 20 8 0 -0.214813 -0.000083 1.780366 21 1 0 2.081797 -1.684880 0.879978 22 8 0 1.495494 -0.765387 -0.630247 23 8 0 2.566565 -1.211411 0.192099 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089682 0.000000 3 H 1.089169 1.771953 0.000000 4 H 1.089382 1.768112 1.772837 0.000000 5 C 1.519730 2.149415 2.156302 2.155884 0.000000 6 C 2.550194 2.816374 2.759380 3.499337 1.565167 7 H 3.312373 3.360645 3.724746 4.194254 2.187431 8 H 2.516356 2.494487 2.508053 3.593828 2.182314 9 C 3.584868 4.102801 3.456537 4.440198 2.569125 10 H 3.711999 4.436977 3.767861 4.307214 2.445507 11 C 4.988967 5.354306 4.877134 5.887641 3.905860 12 H 5.345707 5.654500 5.441547 6.190904 4.072831 13 H 5.722711 6.207189 5.490527 6.560416 4.666752 14 H 5.256343 5.440565 5.074380 6.254166 4.377050 15 C 2.517328 2.761987 3.462823 2.760931 1.521834 16 H 3.459511 3.778017 4.289037 3.729960 2.157527 17 H 2.812597 2.615754 3.796375 3.181924 2.155284 18 H 2.718583 3.043055 3.726323 2.511922 2.156215 19 O 2.317756 3.284772 2.568506 2.548004 1.435568 20 O 3.577570 4.423580 3.824702 3.879684 2.309560 21 H 4.594709 5.479160 4.056273 5.086288 4.024801 22 O 3.554433 4.184304 3.016912 4.369251 3.050081 23 O 4.763406 5.512128 4.176578 5.426194 4.184715 6 7 8 9 10 6 C 0.000000 7 H 1.088709 0.000000 8 H 1.092495 1.757958 0.000000 9 C 1.506131 2.108953 2.132464 0.000000 10 H 2.134275 2.593743 3.073074 1.327548 0.000000 11 C 2.589475 2.641291 3.058765 1.504289 2.312166 12 H 2.854102 2.506600 3.510492 2.137828 2.529060 13 H 3.504908 3.677095 3.970051 2.144771 2.662854 14 H 2.873160 2.870888 2.967781 2.142488 3.247744 15 C 2.538760 2.501303 3.228964 3.650314 3.289075 16 H 2.785363 2.489446 3.693370 3.594992 3.015714 17 H 2.763520 2.475502 3.195936 4.113312 4.040119 18 H 3.491154 3.580075 4.110759 4.518794 3.991981 19 O 2.449977 3.173566 3.188341 2.643182 1.962761 20 O 2.743938 3.165392 3.729612 2.438639 1.207105 21 H 3.800802 4.640717 4.222237 2.639408 2.486162 22 O 2.331989 3.243663 2.481261 1.386265 2.164016 23 O 3.598354 4.392790 3.883120 2.298838 2.601129 11 12 13 14 15 11 C 0.000000 12 H 1.088867 0.000000 13 H 1.086824 1.770043 0.000000 14 H 1.093687 1.771345 1.770319 0.000000 15 C 4.710410 4.528149 5.545136 5.216428 0.000000 16 H 4.420029 4.028906 5.197215 5.058591 1.088654 17 H 5.022620 4.792941 5.975873 5.333117 1.090607 18 H 5.678762 5.524437 6.441680 6.234689 1.089471 19 O 4.045510 4.294923 4.511606 4.759024 2.424031 20 O 3.491258 3.533795 3.812415 4.422133 2.865181 21 H 3.460188 4.230909 3.161366 4.139484 5.303104 22 O 2.451385 3.359958 2.685039 2.808356 4.442239 23 O 2.861007 3.779374 2.514904 3.384576 5.500798 16 17 18 19 20 16 H 0.000000 17 H 1.770746 0.000000 18 H 1.770682 1.770979 0.000000 19 O 2.684837 3.366968 2.685661 0.000000 20 O 2.560480 3.833378 3.289740 1.384771 0.000000 21 H 5.307807 6.075717 5.783528 3.122236 2.987249 22 O 4.614282 4.947371 5.144975 2.860339 3.053178 23 O 5.504214 6.142304 6.125829 3.577629 3.424320 21 22 23 21 H 0.000000 22 O 1.862793 0.000000 23 O 0.965583 1.422105 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.014827 -0.988740 -1.182709 2 1 0 -2.458495 -0.445975 -2.016958 3 1 0 -1.237043 -1.647853 -1.565999 4 1 0 -2.790040 -1.592800 -0.712699 5 6 0 -1.430472 -0.006306 -0.181244 6 6 0 -0.251463 0.814025 -0.803133 7 1 0 -0.437072 1.879065 -0.674584 8 1 0 -0.206377 0.617414 -1.876844 9 6 0 1.087042 0.506059 -0.185079 10 1 0 0.660655 0.285589 1.052649 11 6 0 2.137579 1.582559 -0.165001 12 1 0 1.767125 2.455124 0.370748 13 1 0 3.041803 1.227958 0.322671 14 1 0 2.387812 1.882828 -1.186458 15 6 0 -2.494769 0.925319 0.380293 16 1 0 -2.075987 1.547190 1.169639 17 1 0 -2.879137 1.573274 -0.408275 18 1 0 -3.322252 0.347729 0.790914 19 8 0 -0.923050 -0.857327 0.857573 20 8 0 -0.218228 -0.104977 1.782119 21 1 0 2.069401 -1.744924 0.781628 22 8 0 1.492583 -0.728184 -0.668723 23 8 0 2.558828 -1.232276 0.125882 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0220403 0.9209762 0.8845282 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 621.0007398669 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 620.9853230518 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.65D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "24-mhp-avtz-17ooh-15-ts56.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000399 -0.000055 0.000014 Ang= -0.05 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7579 S= 0.5039 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.146435154 A.U. after 8 cycles NFock= 8 Conv=0.70D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7579 S= 0.5039 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7579, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000379 0.000000353 -0.000001165 2 1 0.000000540 0.000001133 -0.000001168 3 1 0.000000329 0.000001175 -0.000002004 4 1 0.000000750 -0.000000502 -0.000002035 5 6 0.000001466 -0.000002205 -0.000000523 6 6 -0.000002485 0.000005926 0.000003727 7 1 -0.000000632 0.000000230 0.000000401 8 1 0.000001049 -0.000000096 0.000000620 9 6 0.000000139 -0.000003018 0.000006037 10 1 -0.000001374 -0.000001140 -0.000004449 11 6 -0.000000337 0.000000006 0.000000713 12 1 -0.000000600 -0.000000009 0.000002168 13 1 -0.000000333 0.000000303 0.000001541 14 1 0.000000010 0.000001515 0.000001749 15 6 -0.000000241 -0.000000779 0.000000182 16 1 -0.000000291 -0.000001711 0.000001076 17 1 0.000000017 -0.000000002 0.000000774 18 1 -0.000000339 -0.000001498 -0.000000670 19 8 -0.000000407 -0.000003075 -0.000005005 20 8 0.000001805 0.000002663 0.000001328 21 1 0.000000376 -0.000000527 -0.000000990 22 8 -0.000000572 0.000002173 -0.000001992 23 8 0.000001508 -0.000000914 -0.000000317 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006037 RMS 0.000001828 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000017466 RMS 0.000002751 Search for a saddle point. Step number 27 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 5 6 7 8 14 15 16 17 18 19 21 22 23 24 25 26 27 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.20287 0.00017 0.00237 0.00319 0.00386 Eigenvalues --- 0.01075 0.01536 0.01908 0.03136 0.03632 Eigenvalues --- 0.03889 0.04345 0.04365 0.04456 0.04497 Eigenvalues --- 0.04576 0.04716 0.05614 0.05642 0.07106 Eigenvalues --- 0.07558 0.07872 0.10860 0.12015 0.12029 Eigenvalues --- 0.12300 0.12366 0.13205 0.13977 0.14158 Eigenvalues --- 0.14537 0.15022 0.15478 0.16564 0.17708 Eigenvalues --- 0.18384 0.19229 0.22056 0.23149 0.24728 Eigenvalues --- 0.25912 0.26447 0.27388 0.28361 0.29345 Eigenvalues --- 0.31276 0.31464 0.32098 0.32410 0.32841 Eigenvalues --- 0.33089 0.33168 0.33317 0.33374 0.33557 Eigenvalues --- 0.33779 0.33863 0.34156 0.42133 0.47764 Eigenvalues --- 0.62080 0.69711 1.30593 Eigenvectors required to have negative eigenvalues: R13 R20 A15 R12 D29 1 -0.93528 0.16062 0.09283 -0.08917 0.07516 A35 D33 A11 D44 D41 1 0.07017 0.06993 0.06547 -0.06451 0.06055 RFO step: Lambda0=2.301466240D-10 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00022017 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05920 0.00000 0.00000 0.00000 0.00000 2.05920 R2 2.05823 0.00000 0.00000 0.00000 0.00000 2.05823 R3 2.05863 0.00000 0.00000 0.00000 0.00000 2.05863 R4 2.87187 0.00000 0.00000 0.00000 0.00000 2.87188 R5 2.95774 0.00000 0.00000 -0.00001 -0.00001 2.95772 R6 2.87585 0.00000 0.00000 0.00000 0.00000 2.87585 R7 2.71283 -0.00001 0.00000 0.00000 0.00000 2.71283 R8 2.05736 0.00000 0.00000 0.00000 0.00000 2.05736 R9 2.06452 0.00000 0.00000 0.00000 0.00000 2.06452 R10 2.84617 0.00000 0.00000 0.00001 0.00001 2.84618 R11 2.84269 0.00000 0.00000 0.00000 0.00000 2.84269 R12 2.61966 0.00000 0.00000 -0.00001 -0.00001 2.61965 R13 2.28110 0.00000 0.00000 -0.00002 -0.00002 2.28108 R14 2.05766 0.00000 0.00000 0.00000 0.00000 2.05766 R15 2.05380 0.00000 0.00000 0.00000 0.00000 2.05380 R16 2.06677 0.00000 0.00000 0.00000 0.00000 2.06677 R17 2.05726 0.00000 0.00000 0.00000 0.00000 2.05726 R18 2.06095 0.00000 0.00000 0.00000 0.00000 2.06095 R19 2.05880 0.00000 0.00000 0.00000 0.00000 2.05880 R20 2.61684 0.00000 0.00000 0.00001 0.00001 2.61685 R21 1.82469 0.00000 0.00000 0.00000 0.00000 1.82469 R22 2.68739 0.00000 0.00000 0.00001 0.00001 2.68739 A1 1.89944 0.00000 0.00000 0.00000 0.00000 1.89944 A2 1.89312 0.00000 0.00000 0.00000 0.00000 1.89312 A3 1.91672 0.00000 0.00000 0.00000 0.00000 1.91672 A4 1.90122 0.00000 0.00000 0.00000 0.00000 1.90121 A5 1.92679 0.00000 0.00000 0.00000 0.00000 1.92679 A6 1.92598 0.00000 0.00000 -0.00001 -0.00001 1.92598 A7 1.94618 0.00000 0.00000 0.00001 0.00001 1.94620 A8 1.94979 0.00000 0.00000 0.00000 0.00000 1.94979 A9 1.80240 0.00000 0.00000 0.00000 0.00000 1.80240 A10 1.93111 0.00000 0.00000 -0.00001 -0.00001 1.93110 A11 1.90918 -0.00001 0.00000 0.00000 0.00000 1.90918 A12 1.92100 0.00000 0.00000 -0.00001 -0.00001 1.92099 A13 1.91493 0.00000 0.00000 0.00002 0.00002 1.91495 A14 1.90420 0.00000 0.00000 -0.00001 -0.00001 1.90419 A15 1.98147 -0.00001 0.00000 -0.00001 -0.00001 1.98145 A16 1.87458 0.00000 0.00000 0.00001 0.00001 1.87459 A17 1.87873 0.00000 0.00000 0.00000 0.00000 1.87872 A18 1.90692 0.00000 0.00000 0.00000 0.00000 1.90692 A19 2.07121 0.00000 0.00000 -0.00001 -0.00001 2.07120 A20 1.87430 0.00000 0.00000 0.00001 0.00001 1.87431 A21 2.02361 0.00000 0.00000 0.00000 0.00000 2.02361 A22 1.92030 0.00000 0.00000 0.00000 0.00000 1.92030 A23 1.93214 0.00000 0.00000 0.00000 0.00000 1.93214 A24 1.92175 0.00000 0.00000 0.00000 0.00000 1.92174 A25 1.90048 0.00000 0.00000 0.00000 0.00000 1.90048 A26 1.89374 0.00000 0.00000 0.00000 0.00000 1.89374 A27 1.89473 0.00000 0.00000 0.00000 0.00000 1.89473 A28 1.92645 0.00000 0.00000 -0.00002 -0.00002 1.92644 A29 1.92131 0.00000 0.00000 0.00001 0.00001 1.92132 A30 1.92378 0.00000 0.00000 0.00001 0.00001 1.92379 A31 1.89701 0.00000 0.00000 0.00000 0.00000 1.89700 A32 1.89836 0.00000 0.00000 0.00001 0.00001 1.89837 A33 1.89633 0.00000 0.00000 0.00000 0.00000 1.89633 A34 1.91874 -0.00002 0.00000 -0.00001 -0.00001 1.91873 A35 1.71419 -0.00001 0.00000 -0.00002 -0.00002 1.71416 A36 1.91771 0.00000 0.00000 0.00001 0.00001 1.91771 A37 1.75954 0.00000 0.00000 0.00000 0.00000 1.75954 D1 -1.11806 0.00000 0.00000 -0.00012 -0.00012 -1.11818 D2 1.05298 0.00000 0.00000 -0.00012 -0.00012 1.05285 D3 3.11686 0.00000 0.00000 -0.00013 -0.00013 3.11673 D4 0.97639 0.00000 0.00000 -0.00012 -0.00012 0.97627 D5 -3.13576 0.00000 0.00000 -0.00012 -0.00012 -3.13588 D6 -1.07188 0.00000 0.00000 -0.00012 -0.00012 -1.07201 D7 3.07901 0.00000 0.00000 -0.00012 -0.00012 3.07889 D8 -1.03314 0.00000 0.00000 -0.00012 -0.00012 -1.03326 D9 1.03074 0.00000 0.00000 -0.00013 -0.00013 1.03061 D10 2.20785 0.00000 0.00000 0.00031 0.00031 2.20816 D11 0.15859 0.00000 0.00000 0.00030 0.00030 0.15890 D12 -1.97258 0.00000 0.00000 0.00032 0.00032 -1.97227 D13 0.02636 0.00000 0.00000 0.00031 0.00031 0.02666 D14 -2.02290 0.00000 0.00000 0.00030 0.00030 -2.02260 D15 2.12911 0.00000 0.00000 0.00031 0.00031 2.12942 D16 -2.09277 0.00000 0.00000 0.00032 0.00032 -2.09245 D17 2.14116 0.00000 0.00000 0.00031 0.00031 2.14147 D18 0.00998 0.00000 0.00000 0.00032 0.00032 0.01031 D19 3.03720 0.00000 0.00000 -0.00015 -0.00015 3.03705 D20 -1.15183 0.00000 0.00000 -0.00016 -0.00016 -1.15199 D21 0.93978 0.00000 0.00000 -0.00015 -0.00015 0.93963 D22 -1.06654 0.00000 0.00000 -0.00014 -0.00014 -1.06668 D23 1.02761 0.00000 0.00000 -0.00014 -0.00014 1.02747 D24 3.11923 0.00000 0.00000 -0.00014 -0.00014 3.11909 D25 1.04559 0.00000 0.00000 -0.00015 -0.00015 1.04545 D26 3.13974 0.00000 0.00000 -0.00015 -0.00015 3.13959 D27 -1.05182 0.00000 0.00000 -0.00015 -0.00015 -1.05197 D28 3.02376 0.00000 0.00000 -0.00016 -0.00016 3.02361 D29 0.94965 0.00000 0.00000 -0.00017 -0.00017 0.94948 D30 -1.17557 0.00000 0.00000 -0.00016 -0.00016 -1.17573 D31 -2.63727 0.00000 0.00000 -0.00022 -0.00022 -2.63749 D32 1.30839 0.00000 0.00000 -0.00022 -0.00022 1.30817 D33 -0.51419 0.00000 0.00000 -0.00020 -0.00020 -0.51440 D34 -2.85172 0.00000 0.00000 -0.00020 -0.00020 -2.85192 D35 1.51624 0.00000 0.00000 -0.00019 -0.00019 1.51605 D36 -0.82128 0.00000 0.00000 -0.00019 -0.00019 -0.82148 D37 1.02403 0.00000 0.00000 -0.00006 -0.00006 1.02396 D38 3.12548 0.00000 0.00000 -0.00006 -0.00006 3.12542 D39 -1.06247 0.00000 0.00000 -0.00006 -0.00006 -1.06253 D40 -2.98751 0.00000 0.00000 -0.00006 -0.00006 -2.98757 D41 -0.88606 0.00000 0.00000 -0.00006 -0.00006 -0.88611 D42 1.20918 0.00000 0.00000 -0.00006 -0.00006 1.20912 D43 -2.87812 0.00000 0.00000 -0.00001 -0.00001 -2.87813 D44 1.04266 0.00000 0.00000 -0.00001 -0.00001 1.04265 D45 -1.10188 0.00000 0.00000 -0.00008 -0.00008 -1.10196 D46 1.59645 0.00000 0.00000 0.00002 0.00002 1.59647 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000699 0.001800 YES RMS Displacement 0.000220 0.001200 YES Predicted change in Energy=-6.415432D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0897 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0892 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0894 -DE/DX = 0.0 ! ! R4 R(1,5) 1.5197 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5652 -DE/DX = 0.0 ! ! R6 R(5,15) 1.5218 -DE/DX = 0.0 ! ! R7 R(5,19) 1.4356 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0887 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0925 -DE/DX = 0.0 ! ! R10 R(6,9) 1.5061 -DE/DX = 0.0 ! ! R11 R(9,11) 1.5043 -DE/DX = 0.0 ! ! R12 R(9,22) 1.3863 -DE/DX = 0.0 ! ! R13 R(10,20) 1.2071 -DE/DX = 0.0 ! ! R14 R(11,12) 1.0889 -DE/DX = 0.0 ! ! R15 R(11,13) 1.0868 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0937 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0887 -DE/DX = 0.0 ! ! R18 R(15,17) 1.0906 -DE/DX = 0.0 ! ! R19 R(15,18) 1.0895 -DE/DX = 0.0 ! ! R20 R(19,20) 1.3848 -DE/DX = 0.0 ! ! R21 R(21,23) 0.9656 -DE/DX = 0.0 ! ! R22 R(22,23) 1.4221 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.8296 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.4677 -DE/DX = 0.0 ! ! A3 A(2,1,5) 109.8199 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.9317 -DE/DX = 0.0 ! ! A5 A(3,1,5) 110.3968 -DE/DX = 0.0 ! ! A6 A(4,1,5) 110.3508 -DE/DX = 0.0 ! ! A7 A(1,5,6) 111.508 -DE/DX = 0.0 ! ! A8 A(1,5,15) 111.7147 -DE/DX = 0.0 ! ! A9 A(1,5,19) 103.27 -DE/DX = 0.0 ! ! A10 A(6,5,15) 110.6444 -DE/DX = 0.0 ! ! A11 A(6,5,19) 109.3881 -DE/DX = 0.0 ! ! A12 A(15,5,19) 110.0652 -DE/DX = 0.0 ! ! A13 A(5,6,7) 109.7177 -DE/DX = 0.0 ! ! A14 A(5,6,8) 109.1028 -DE/DX = 0.0 ! ! A15 A(5,6,9) 113.5298 -DE/DX = 0.0 ! ! A16 A(7,6,8) 107.4055 -DE/DX = 0.0 ! ! A17 A(7,6,9) 107.6431 -DE/DX = 0.0 ! ! A18 A(8,6,9) 109.2584 -DE/DX = 0.0 ! ! A19 A(6,9,11) 118.6715 -DE/DX = 0.0 ! ! A20 A(6,9,22) 107.3896 -DE/DX = 0.0 ! ! A21 A(11,9,22) 115.9444 -DE/DX = 0.0 ! ! A22 A(9,11,12) 110.0252 -DE/DX = 0.0 ! ! A23 A(9,11,13) 110.7033 -DE/DX = 0.0 ! ! A24 A(9,11,14) 110.1079 -DE/DX = 0.0 ! ! A25 A(12,11,13) 108.8893 -DE/DX = 0.0 ! ! A26 A(12,11,14) 108.5035 -DE/DX = 0.0 ! ! A27 A(13,11,14) 108.5601 -DE/DX = 0.0 ! ! A28 A(5,15,16) 110.3776 -DE/DX = 0.0 ! ! A29 A(5,15,17) 110.0832 -DE/DX = 0.0 ! ! A30 A(5,15,18) 110.2246 -DE/DX = 0.0 ! ! A31 A(16,15,17) 108.6904 -DE/DX = 0.0 ! ! A32 A(16,15,18) 108.768 -DE/DX = 0.0 ! ! A33 A(17,15,18) 108.6516 -DE/DX = 0.0 ! ! A34 A(5,19,20) 109.9355 -DE/DX = 0.0 ! ! A35 A(10,20,19) 98.2158 -DE/DX = 0.0 ! ! A36 A(9,22,23) 109.8766 -DE/DX = 0.0 ! ! A37 A(21,23,22) 100.8139 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) -64.0599 -DE/DX = 0.0 ! ! D2 D(2,1,5,15) 60.3311 -DE/DX = 0.0 ! ! D3 D(2,1,5,19) 178.5829 -DE/DX = 0.0 ! ! D4 D(3,1,5,6) 55.9429 -DE/DX = 0.0 ! ! D5 D(3,1,5,15) -179.6661 -DE/DX = 0.0 ! ! D6 D(3,1,5,19) -61.4143 -DE/DX = 0.0 ! ! D7 D(4,1,5,6) 176.4142 -DE/DX = 0.0 ! ! D8 D(4,1,5,15) -59.1947 -DE/DX = 0.0 ! ! D9 D(4,1,5,19) 59.057 -DE/DX = 0.0 ! ! D10 D(1,5,6,7) 126.5003 -DE/DX = 0.0 ! ! D11 D(1,5,6,8) 9.0867 -DE/DX = 0.0 ! ! D12 D(1,5,6,9) -113.0208 -DE/DX = 0.0 ! ! D13 D(15,5,6,7) 1.5101 -DE/DX = 0.0 ! ! D14 D(15,5,6,8) -115.9034 -DE/DX = 0.0 ! ! D15 D(15,5,6,9) 121.9891 -DE/DX = 0.0 ! ! D16 D(19,5,6,7) -119.9069 -DE/DX = 0.0 ! ! D17 D(19,5,6,8) 122.6796 -DE/DX = 0.0 ! ! D18 D(19,5,6,9) 0.572 -DE/DX = 0.0 ! ! D19 D(1,5,15,16) 174.0188 -DE/DX = 0.0 ! ! D20 D(1,5,15,17) -65.9952 -DE/DX = 0.0 ! ! D21 D(1,5,15,18) 53.8456 -DE/DX = 0.0 ! ! D22 D(6,5,15,16) -61.1083 -DE/DX = 0.0 ! ! D23 D(6,5,15,17) 58.8778 -DE/DX = 0.0 ! ! D24 D(6,5,15,18) 178.7185 -DE/DX = 0.0 ! ! D25 D(19,5,15,16) 59.9081 -DE/DX = 0.0 ! ! D26 D(19,5,15,17) 179.8941 -DE/DX = 0.0 ! ! D27 D(19,5,15,18) -60.2651 -DE/DX = 0.0 ! ! D28 D(1,5,19,20) 173.2489 -DE/DX = 0.0 ! ! D29 D(6,5,19,20) 54.4111 -DE/DX = 0.0 ! ! D30 D(15,5,19,20) -67.3553 -DE/DX = 0.0 ! ! D31 D(5,6,9,11) -151.1047 -DE/DX = 0.0 ! ! D32 D(5,6,9,22) 74.9651 -DE/DX = 0.0 ! ! D33 D(7,6,9,11) -29.4611 -DE/DX = 0.0 ! ! D34 D(7,6,9,22) -163.3914 -DE/DX = 0.0 ! ! D35 D(8,6,9,11) 86.8743 -DE/DX = 0.0 ! ! D36 D(8,6,9,22) -47.056 -DE/DX = 0.0 ! ! D37 D(6,9,11,12) 58.6723 -DE/DX = 0.0 ! ! D38 D(6,9,11,13) 179.0771 -DE/DX = 0.0 ! ! D39 D(6,9,11,14) -60.875 -DE/DX = 0.0 ! ! D40 D(22,9,11,12) -171.172 -DE/DX = 0.0 ! ! D41 D(22,9,11,13) -50.7672 -DE/DX = 0.0 ! ! D42 D(22,9,11,14) 69.2807 -DE/DX = 0.0 ! ! D43 D(6,9,22,23) -164.9041 -DE/DX = 0.0 ! ! D44 D(11,9,22,23) 59.7398 -DE/DX = 0.0 ! ! D45 D(5,19,20,10) -63.1333 -DE/DX = 0.0 ! ! D46 D(9,22,23,21) 91.4698 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.011065 -1.080713 -1.118724 2 1 0 -2.459907 -0.594530 -1.984504 3 1 0 -1.229633 -1.757589 -1.461494 4 1 0 -2.781353 -1.658985 -0.609793 5 6 0 -1.431379 -0.033303 -0.182521 6 6 0 -0.259032 0.753866 -0.857588 7 1 0 -0.451484 1.823658 -0.796000 8 1 0 -0.214659 0.490252 -1.916873 9 6 0 1.082655 0.494219 -0.224429 10 1 0 0.660076 0.349443 1.025711 11 6 0 2.126038 1.576677 -0.274659 12 1 0 1.750792 2.478845 0.205875 13 1 0 3.033519 1.259435 0.232315 14 1 0 2.372343 1.813576 -1.313584 15 6 0 -2.500797 0.924906 0.321622 16 1 0 -2.084680 1.598024 1.069236 17 1 0 -2.890954 1.519335 -0.505334 18 1 0 -3.323641 0.368965 0.769734 19 8 0 -0.916348 -0.813808 0.906702 20 8 0 -0.214813 -0.000083 1.780366 21 1 0 2.081797 -1.684880 0.879978 22 8 0 1.495494 -0.765387 -0.630247 23 8 0 2.566565 -1.211411 0.192099 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089682 0.000000 3 H 1.089169 1.771953 0.000000 4 H 1.089382 1.768112 1.772837 0.000000 5 C 1.519730 2.149415 2.156302 2.155884 0.000000 6 C 2.550194 2.816374 2.759380 3.499337 1.565167 7 H 3.312373 3.360645 3.724746 4.194254 2.187431 8 H 2.516356 2.494487 2.508053 3.593828 2.182314 9 C 3.584868 4.102801 3.456537 4.440198 2.569125 10 H 3.711999 4.436977 3.767861 4.307214 2.445507 11 C 4.988967 5.354306 4.877134 5.887641 3.905860 12 H 5.345707 5.654500 5.441547 6.190904 4.072831 13 H 5.722711 6.207189 5.490527 6.560416 4.666752 14 H 5.256343 5.440565 5.074380 6.254166 4.377050 15 C 2.517328 2.761987 3.462823 2.760931 1.521834 16 H 3.459511 3.778017 4.289037 3.729960 2.157527 17 H 2.812597 2.615754 3.796375 3.181924 2.155284 18 H 2.718583 3.043055 3.726323 2.511922 2.156215 19 O 2.317756 3.284772 2.568506 2.548004 1.435568 20 O 3.577570 4.423580 3.824702 3.879684 2.309560 21 H 4.594709 5.479160 4.056273 5.086288 4.024801 22 O 3.554433 4.184304 3.016912 4.369251 3.050081 23 O 4.763406 5.512128 4.176578 5.426194 4.184715 6 7 8 9 10 6 C 0.000000 7 H 1.088709 0.000000 8 H 1.092495 1.757958 0.000000 9 C 1.506131 2.108953 2.132464 0.000000 10 H 2.134275 2.593743 3.073074 1.327548 0.000000 11 C 2.589475 2.641291 3.058765 1.504289 2.312166 12 H 2.854102 2.506600 3.510492 2.137828 2.529060 13 H 3.504908 3.677095 3.970051 2.144771 2.662854 14 H 2.873160 2.870888 2.967781 2.142488 3.247744 15 C 2.538760 2.501303 3.228964 3.650314 3.289075 16 H 2.785363 2.489446 3.693370 3.594992 3.015714 17 H 2.763520 2.475502 3.195936 4.113312 4.040119 18 H 3.491154 3.580075 4.110759 4.518794 3.991981 19 O 2.449977 3.173566 3.188341 2.643182 1.962761 20 O 2.743938 3.165392 3.729612 2.438639 1.207105 21 H 3.800802 4.640717 4.222237 2.639408 2.486162 22 O 2.331989 3.243663 2.481261 1.386265 2.164016 23 O 3.598354 4.392790 3.883120 2.298838 2.601129 11 12 13 14 15 11 C 0.000000 12 H 1.088867 0.000000 13 H 1.086824 1.770043 0.000000 14 H 1.093687 1.771345 1.770319 0.000000 15 C 4.710410 4.528149 5.545136 5.216428 0.000000 16 H 4.420029 4.028906 5.197215 5.058591 1.088654 17 H 5.022620 4.792941 5.975873 5.333117 1.090607 18 H 5.678762 5.524437 6.441680 6.234689 1.089471 19 O 4.045510 4.294923 4.511606 4.759024 2.424031 20 O 3.491258 3.533795 3.812415 4.422133 2.865181 21 H 3.460188 4.230909 3.161366 4.139484 5.303104 22 O 2.451385 3.359958 2.685039 2.808356 4.442239 23 O 2.861007 3.779374 2.514904 3.384576 5.500798 16 17 18 19 20 16 H 0.000000 17 H 1.770746 0.000000 18 H 1.770682 1.770979 0.000000 19 O 2.684837 3.366968 2.685661 0.000000 20 O 2.560480 3.833378 3.289740 1.384771 0.000000 21 H 5.307807 6.075717 5.783528 3.122236 2.987249 22 O 4.614282 4.947371 5.144975 2.860339 3.053178 23 O 5.504214 6.142304 6.125829 3.577629 3.424320 21 22 23 21 H 0.000000 22 O 1.862793 0.000000 23 O 0.965583 1.422105 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.014827 -0.988740 -1.182709 2 1 0 -2.458495 -0.445975 -2.016958 3 1 0 -1.237043 -1.647853 -1.565999 4 1 0 -2.790040 -1.592800 -0.712699 5 6 0 -1.430472 -0.006306 -0.181244 6 6 0 -0.251463 0.814025 -0.803133 7 1 0 -0.437072 1.879065 -0.674584 8 1 0 -0.206377 0.617414 -1.876844 9 6 0 1.087042 0.506059 -0.185079 10 1 0 0.660655 0.285589 1.052649 11 6 0 2.137579 1.582559 -0.165001 12 1 0 1.767125 2.455124 0.370748 13 1 0 3.041803 1.227958 0.322671 14 1 0 2.387812 1.882828 -1.186458 15 6 0 -2.494769 0.925319 0.380293 16 1 0 -2.075987 1.547190 1.169639 17 1 0 -2.879137 1.573274 -0.408275 18 1 0 -3.322252 0.347729 0.790914 19 8 0 -0.923050 -0.857327 0.857573 20 8 0 -0.218228 -0.104977 1.782119 21 1 0 2.069401 -1.744924 0.781628 22 8 0 1.492583 -0.728184 -0.668723 23 8 0 2.558828 -1.232276 0.125882 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0220403 0.9209762 0.8845282 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.33882 -19.32107 -19.31677 -19.30479 -10.36517 Alpha occ. eigenvalues -- -10.36045 -10.30512 -10.29191 -10.28242 -10.27903 Alpha occ. eigenvalues -- -1.26128 -1.24373 -1.04398 -0.99674 -0.90519 Alpha occ. eigenvalues -- -0.86047 -0.80984 -0.80010 -0.71073 -0.68515 Alpha occ. eigenvalues -- -0.63413 -0.61241 -0.59668 -0.57245 -0.56376 Alpha occ. eigenvalues -- -0.54468 -0.52011 -0.51802 -0.51243 -0.50028 Alpha occ. eigenvalues -- -0.48661 -0.47723 -0.47284 -0.45998 -0.44612 Alpha occ. eigenvalues -- -0.42492 -0.41072 -0.39882 -0.39628 -0.35276 Alpha occ. eigenvalues -- -0.29349 Alpha virt. eigenvalues -- 0.02788 0.03379 0.03848 0.03898 0.04971 Alpha virt. eigenvalues -- 0.05306 0.05462 0.05827 0.06687 0.07483 Alpha virt. eigenvalues -- 0.07593 0.08040 0.08658 0.09369 0.09823 Alpha virt. eigenvalues -- 0.10677 0.11095 0.11859 0.11879 0.12091 Alpha virt. eigenvalues -- 0.12766 0.13020 0.13689 0.13951 0.14042 Alpha virt. eigenvalues -- 0.14138 0.14493 0.14983 0.15149 0.15540 Alpha virt. eigenvalues -- 0.16309 0.16596 0.17234 0.17678 0.18040 Alpha virt. eigenvalues -- 0.18534 0.18945 0.20244 0.20647 0.21366 Alpha virt. eigenvalues -- 0.21727 0.21874 0.22152 0.22523 0.22987 Alpha virt. eigenvalues -- 0.23682 0.23857 0.24579 0.24871 0.25203 Alpha virt. eigenvalues -- 0.25769 0.26493 0.26742 0.26925 0.27563 Alpha virt. eigenvalues -- 0.28191 0.28526 0.29151 0.29413 0.29588 Alpha virt. eigenvalues -- 0.30487 0.30928 0.31495 0.32292 0.32503 Alpha virt. eigenvalues -- 0.33366 0.33736 0.34067 0.34377 0.34497 Alpha virt. eigenvalues -- 0.35549 0.36050 0.36252 0.36585 0.37357 Alpha virt. eigenvalues -- 0.37431 0.37930 0.38336 0.38782 0.38831 Alpha virt. eigenvalues -- 0.39382 0.39706 0.39915 0.40185 0.40869 Alpha virt. eigenvalues -- 0.41123 0.41375 0.41861 0.42172 0.42336 Alpha virt. eigenvalues -- 0.42812 0.43187 0.44235 0.44497 0.44714 Alpha virt. eigenvalues -- 0.45404 0.45835 0.46282 0.46599 0.46909 Alpha virt. eigenvalues -- 0.48068 0.48651 0.48779 0.49123 0.49405 Alpha virt. eigenvalues -- 0.49900 0.50295 0.50692 0.51233 0.51340 Alpha virt. eigenvalues -- 0.52117 0.52384 0.52693 0.53306 0.53546 Alpha virt. eigenvalues -- 0.53989 0.54845 0.55209 0.55937 0.56181 Alpha virt. eigenvalues -- 0.56536 0.57079 0.57744 0.58087 0.58947 Alpha virt. eigenvalues -- 0.59342 0.59745 0.60460 0.60737 0.61765 Alpha virt. eigenvalues -- 0.62329 0.62531 0.63506 0.63946 0.64283 Alpha virt. eigenvalues -- 0.64789 0.65384 0.65770 0.66717 0.67622 Alpha virt. eigenvalues -- 0.68530 0.68830 0.69334 0.70433 0.71505 Alpha virt. eigenvalues -- 0.72114 0.72216 0.73537 0.74075 0.74523 Alpha virt. eigenvalues -- 0.75244 0.75501 0.76198 0.76860 0.77989 Alpha virt. eigenvalues -- 0.78793 0.79921 0.80139 0.80321 0.80851 Alpha virt. eigenvalues -- 0.81302 0.81867 0.82458 0.83554 0.83933 Alpha virt. eigenvalues -- 0.84914 0.85273 0.85847 0.86011 0.86619 Alpha virt. eigenvalues -- 0.87325 0.87865 0.88232 0.88840 0.89224 Alpha virt. eigenvalues -- 0.89608 0.90134 0.90594 0.91130 0.91218 Alpha virt. eigenvalues -- 0.92568 0.93135 0.93205 0.94031 0.94332 Alpha virt. eigenvalues -- 0.94965 0.95558 0.96555 0.97165 0.97360 Alpha virt. eigenvalues -- 0.97903 0.98134 0.98590 0.99272 0.99997 Alpha virt. eigenvalues -- 1.00309 1.00767 1.01537 1.01793 1.02529 Alpha virt. eigenvalues -- 1.03148 1.04194 1.04586 1.05164 1.05749 Alpha virt. eigenvalues -- 1.06395 1.07254 1.07824 1.08139 1.09219 Alpha virt. eigenvalues -- 1.09702 1.09908 1.10894 1.11428 1.12422 Alpha virt. eigenvalues -- 1.12790 1.13406 1.13508 1.14316 1.14828 Alpha virt. eigenvalues -- 1.15133 1.15979 1.16750 1.17485 1.18074 Alpha virt. eigenvalues -- 1.19162 1.19924 1.20588 1.20908 1.21334 Alpha virt. eigenvalues -- 1.22073 1.22685 1.23490 1.24188 1.24375 Alpha virt. eigenvalues -- 1.25218 1.26176 1.26748 1.27721 1.28456 Alpha virt. eigenvalues -- 1.29063 1.29317 1.30019 1.31891 1.32314 Alpha virt. eigenvalues -- 1.33344 1.33809 1.34985 1.35338 1.35962 Alpha virt. eigenvalues -- 1.36786 1.37510 1.38519 1.39205 1.39463 Alpha virt. eigenvalues -- 1.40128 1.41285 1.41759 1.42002 1.43625 Alpha virt. eigenvalues -- 1.43711 1.44450 1.45041 1.45465 1.46358 Alpha virt. eigenvalues -- 1.46917 1.47787 1.48261 1.48335 1.49021 Alpha virt. eigenvalues -- 1.49824 1.50576 1.51463 1.52508 1.52870 Alpha virt. eigenvalues -- 1.53320 1.54356 1.55518 1.55822 1.56949 Alpha virt. eigenvalues -- 1.57446 1.58319 1.58728 1.59171 1.59626 Alpha virt. eigenvalues -- 1.60683 1.60707 1.61396 1.61466 1.62036 Alpha virt. eigenvalues -- 1.62380 1.63373 1.63931 1.64278 1.64718 Alpha virt. eigenvalues -- 1.65481 1.65996 1.66557 1.67183 1.68113 Alpha virt. eigenvalues -- 1.68627 1.69181 1.69490 1.70335 1.72018 Alpha virt. eigenvalues -- 1.72117 1.72947 1.73173 1.74500 1.75257 Alpha virt. eigenvalues -- 1.75724 1.76359 1.76884 1.78063 1.78811 Alpha virt. eigenvalues -- 1.79317 1.79791 1.80947 1.82077 1.82644 Alpha virt. eigenvalues -- 1.82689 1.83451 1.84103 1.85533 1.86023 Alpha virt. eigenvalues -- 1.87539 1.87727 1.88674 1.89072 1.90511 Alpha virt. eigenvalues -- 1.91255 1.92390 1.93410 1.93830 1.94308 Alpha virt. eigenvalues -- 1.96191 1.96616 1.97186 1.97696 1.99226 Alpha virt. eigenvalues -- 1.99857 2.00133 2.02262 2.02615 2.03246 Alpha virt. eigenvalues -- 2.03434 2.04728 2.05180 2.06896 2.08026 Alpha virt. eigenvalues -- 2.09143 2.10183 2.10870 2.11713 2.12949 Alpha virt. eigenvalues -- 2.13480 2.13654 2.15235 2.15375 2.17198 Alpha virt. eigenvalues -- 2.17835 2.18346 2.18941 2.19540 2.20202 Alpha virt. eigenvalues -- 2.21635 2.21811 2.24268 2.24716 2.24971 Alpha virt. eigenvalues -- 2.26311 2.26770 2.29061 2.29551 2.30380 Alpha virt. eigenvalues -- 2.31794 2.32939 2.33970 2.35947 2.36840 Alpha virt. eigenvalues -- 2.38432 2.38817 2.40786 2.41292 2.42559 Alpha virt. eigenvalues -- 2.43505 2.45044 2.46394 2.47932 2.48864 Alpha virt. eigenvalues -- 2.50861 2.52260 2.52662 2.53719 2.54818 Alpha virt. eigenvalues -- 2.56744 2.58512 2.59436 2.60368 2.63188 Alpha virt. eigenvalues -- 2.63907 2.64605 2.66487 2.67298 2.69160 Alpha virt. eigenvalues -- 2.70184 2.72044 2.72999 2.74137 2.75017 Alpha virt. eigenvalues -- 2.77618 2.79011 2.80717 2.82572 2.83260 Alpha virt. eigenvalues -- 2.85624 2.87895 2.89018 2.93430 2.94314 Alpha virt. eigenvalues -- 2.94753 2.95162 2.97815 2.99458 3.00494 Alpha virt. eigenvalues -- 3.01551 3.02958 3.05862 3.06556 3.09265 Alpha virt. eigenvalues -- 3.09775 3.11707 3.15631 3.16335 3.18402 Alpha virt. eigenvalues -- 3.19325 3.20942 3.22889 3.26084 3.26964 Alpha virt. eigenvalues -- 3.28096 3.29241 3.30800 3.31843 3.33841 Alpha virt. eigenvalues -- 3.34503 3.36802 3.37636 3.38312 3.39998 Alpha virt. eigenvalues -- 3.40613 3.41190 3.42241 3.44632 3.45291 Alpha virt. eigenvalues -- 3.46727 3.47917 3.49256 3.49887 3.51315 Alpha virt. eigenvalues -- 3.52020 3.52634 3.52943 3.53746 3.55517 Alpha virt. eigenvalues -- 3.55696 3.55990 3.57567 3.58908 3.59839 Alpha virt. eigenvalues -- 3.61826 3.62757 3.63746 3.63956 3.65540 Alpha virt. eigenvalues -- 3.66989 3.67271 3.68239 3.69563 3.70966 Alpha virt. eigenvalues -- 3.71914 3.72636 3.74041 3.74694 3.75195 Alpha virt. eigenvalues -- 3.76298 3.76809 3.78674 3.79301 3.79880 Alpha virt. eigenvalues -- 3.81359 3.82684 3.83859 3.84227 3.85049 Alpha virt. eigenvalues -- 3.87318 3.88922 3.89751 3.91687 3.91969 Alpha virt. eigenvalues -- 3.92856 3.93898 3.95736 3.95839 3.97371 Alpha virt. eigenvalues -- 3.98817 4.00220 4.00570 4.02883 4.03181 Alpha virt. eigenvalues -- 4.04462 4.04937 4.05929 4.06679 4.07682 Alpha virt. eigenvalues -- 4.08309 4.10055 4.10945 4.11623 4.12550 Alpha virt. eigenvalues -- 4.14810 4.15277 4.17657 4.18169 4.19500 Alpha virt. eigenvalues -- 4.20087 4.21927 4.23897 4.24686 4.25370 Alpha virt. eigenvalues -- 4.26530 4.27648 4.28398 4.30750 4.32485 Alpha virt. eigenvalues -- 4.33454 4.34728 4.34852 4.35716 4.38489 Alpha virt. eigenvalues -- 4.40510 4.41051 4.42254 4.44373 4.47655 Alpha virt. eigenvalues -- 4.48312 4.49947 4.51005 4.52489 4.53398 Alpha virt. eigenvalues -- 4.54282 4.56878 4.58002 4.58127 4.59473 Alpha virt. eigenvalues -- 4.60111 4.60930 4.61846 4.63353 4.63641 Alpha virt. eigenvalues -- 4.63918 4.65870 4.67015 4.67465 4.67976 Alpha virt. eigenvalues -- 4.69887 4.70706 4.72479 4.73607 4.75492 Alpha virt. eigenvalues -- 4.77491 4.78434 4.80154 4.81851 4.83677 Alpha virt. eigenvalues -- 4.84967 4.87548 4.89030 4.89925 4.91841 Alpha virt. eigenvalues -- 4.94781 4.95864 4.97437 4.97656 5.00713 Alpha virt. eigenvalues -- 5.00906 5.01922 5.03443 5.04609 5.06546 Alpha virt. eigenvalues -- 5.07181 5.07775 5.08813 5.09626 5.11986 Alpha virt. eigenvalues -- 5.12321 5.13323 5.14546 5.16814 5.18177 Alpha virt. eigenvalues -- 5.19549 5.21142 5.22250 5.24572 5.26233 Alpha virt. eigenvalues -- 5.26512 5.27774 5.29822 5.30965 5.33329 Alpha virt. eigenvalues -- 5.33569 5.34476 5.36445 5.38889 5.39820 Alpha virt. eigenvalues -- 5.40964 5.44649 5.45084 5.47924 5.49127 Alpha virt. eigenvalues -- 5.50259 5.52336 5.53005 5.55895 5.56033 Alpha virt. eigenvalues -- 5.58003 5.60257 5.63007 5.66664 5.71648 Alpha virt. eigenvalues -- 5.72575 5.76732 5.78803 5.82402 5.84119 Alpha virt. eigenvalues -- 5.85823 5.88504 5.89034 5.92096 5.92571 Alpha virt. eigenvalues -- 5.93343 5.96183 5.97138 5.99661 6.04039 Alpha virt. eigenvalues -- 6.07902 6.10355 6.11517 6.13179 6.16360 Alpha virt. eigenvalues -- 6.19161 6.30077 6.31544 6.35637 6.40771 Alpha virt. eigenvalues -- 6.42104 6.43613 6.46872 6.50600 6.53235 Alpha virt. eigenvalues -- 6.56020 6.57463 6.58090 6.60663 6.62375 Alpha virt. eigenvalues -- 6.64857 6.66219 6.69724 6.72115 6.74398 Alpha virt. eigenvalues -- 6.74798 6.76528 6.79417 6.80661 6.84062 Alpha virt. eigenvalues -- 6.87382 6.90256 6.91542 6.95212 6.99646 Alpha virt. eigenvalues -- 7.01919 7.03925 7.05072 7.06822 7.09096 Alpha virt. eigenvalues -- 7.11600 7.14041 7.18646 7.18784 7.20572 Alpha virt. eigenvalues -- 7.24709 7.25235 7.31468 7.36374 7.40242 Alpha virt. eigenvalues -- 7.48152 7.48873 7.56298 7.65038 7.68155 Alpha virt. eigenvalues -- 7.74003 7.80567 7.87324 8.00728 8.09980 Alpha virt. eigenvalues -- 8.26574 8.40939 8.52616 14.92477 15.30998 Alpha virt. eigenvalues -- 15.63537 16.07617 17.43686 17.85488 18.20448 Alpha virt. eigenvalues -- 18.92133 19.21999 19.70432 Beta occ. eigenvalues -- -19.33644 -19.32087 -19.31470 -19.29395 -10.36025 Beta occ. eigenvalues -- -10.35833 -10.30526 -10.29163 -10.28245 -10.27895 Beta occ. eigenvalues -- -1.25646 -1.23101 -1.03891 -0.98108 -0.89770 Beta occ. eigenvalues -- -0.85364 -0.80771 -0.79969 -0.69869 -0.67589 Beta occ. eigenvalues -- -0.62443 -0.60466 -0.58747 -0.56659 -0.55987 Beta occ. eigenvalues -- -0.54042 -0.51508 -0.51330 -0.50298 -0.49058 Beta occ. eigenvalues -- -0.48398 -0.47126 -0.46385 -0.45839 -0.43613 Beta occ. eigenvalues -- -0.42184 -0.40076 -0.39219 -0.37745 -0.33526 Beta virt. eigenvalues -- -0.03832 0.02991 0.03500 0.03957 0.04093 Beta virt. eigenvalues -- 0.05086 0.05412 0.05649 0.06037 0.06826 Beta virt. eigenvalues -- 0.07580 0.07738 0.08184 0.08853 0.09539 Beta virt. eigenvalues -- 0.10083 0.10852 0.11220 0.11938 0.12047 Beta virt. eigenvalues -- 0.12243 0.12944 0.13147 0.13816 0.14083 Beta virt. eigenvalues -- 0.14260 0.14342 0.14681 0.15158 0.15309 Beta virt. eigenvalues -- 0.15696 0.16571 0.16705 0.17302 0.17806 Beta virt. eigenvalues -- 0.18168 0.18778 0.19129 0.20438 0.20838 Beta virt. eigenvalues -- 0.21504 0.21927 0.22135 0.22377 0.22724 Beta virt. eigenvalues -- 0.23184 0.23902 0.24030 0.24750 0.25050 Beta virt. eigenvalues -- 0.25432 0.25980 0.26715 0.26884 0.27036 Beta virt. eigenvalues -- 0.27816 0.28343 0.28648 0.29247 0.29594 Beta virt. eigenvalues -- 0.29785 0.30816 0.31165 0.31803 0.32424 Beta virt. eigenvalues -- 0.32649 0.33491 0.33855 0.34159 0.34578 Beta virt. eigenvalues -- 0.34688 0.35677 0.36198 0.36391 0.36832 Beta virt. eigenvalues -- 0.37440 0.37601 0.38128 0.38438 0.38957 Beta virt. eigenvalues -- 0.38973 0.39473 0.39805 0.40142 0.40483 Beta virt. eigenvalues -- 0.40998 0.41242 0.41672 0.42053 0.42345 Beta virt. eigenvalues -- 0.42470 0.42954 0.43349 0.44375 0.44660 Beta virt. eigenvalues -- 0.44808 0.45644 0.46070 0.46399 0.46697 Beta virt. eigenvalues -- 0.47099 0.48210 0.48746 0.48915 0.49216 Beta virt. eigenvalues -- 0.49530 0.49978 0.50396 0.50802 0.51349 Beta virt. eigenvalues -- 0.51461 0.52364 0.52618 0.52802 0.53385 Beta virt. eigenvalues -- 0.53942 0.54108 0.54948 0.55366 0.56005 Beta virt. eigenvalues -- 0.56304 0.56631 0.57264 0.57891 0.58224 Beta virt. eigenvalues -- 0.59082 0.59487 0.59867 0.60623 0.60858 Beta virt. eigenvalues -- 0.61831 0.62385 0.62659 0.63680 0.64068 Beta virt. eigenvalues -- 0.64388 0.64946 0.65642 0.66023 0.66844 Beta virt. eigenvalues -- 0.67721 0.68603 0.68941 0.69410 0.70550 Beta virt. eigenvalues -- 0.71562 0.72170 0.72307 0.73614 0.74120 Beta virt. eigenvalues -- 0.74625 0.75335 0.75666 0.76324 0.76925 Beta virt. eigenvalues -- 0.78192 0.78865 0.79980 0.80212 0.80374 Beta virt. eigenvalues -- 0.80915 0.81371 0.81958 0.82552 0.83684 Beta virt. eigenvalues -- 0.84014 0.84991 0.85361 0.85907 0.86066 Beta virt. eigenvalues -- 0.86677 0.87405 0.87961 0.88310 0.88972 Beta virt. eigenvalues -- 0.89316 0.89662 0.90246 0.90664 0.91287 Beta virt. eigenvalues -- 0.91290 0.92677 0.93206 0.93269 0.94122 Beta virt. eigenvalues -- 0.94491 0.95033 0.95658 0.96649 0.97216 Beta virt. eigenvalues -- 0.97443 0.98011 0.98248 0.98723 0.99456 Beta virt. eigenvalues -- 1.00185 1.00538 1.00847 1.01609 1.01956 Beta virt. eigenvalues -- 1.02663 1.03241 1.04252 1.04653 1.05264 Beta virt. eigenvalues -- 1.05815 1.06496 1.07374 1.07967 1.08328 Beta virt. eigenvalues -- 1.09303 1.09788 1.10053 1.10976 1.11490 Beta virt. eigenvalues -- 1.12505 1.12877 1.13499 1.13587 1.14394 Beta virt. eigenvalues -- 1.14920 1.15215 1.16014 1.16833 1.17562 Beta virt. eigenvalues -- 1.18139 1.19219 1.20014 1.20618 1.20973 Beta virt. eigenvalues -- 1.21446 1.22144 1.22736 1.23593 1.24296 Beta virt. eigenvalues -- 1.24423 1.25330 1.26299 1.26813 1.27895 Beta virt. eigenvalues -- 1.28516 1.29125 1.29355 1.30099 1.31951 Beta virt. eigenvalues -- 1.32430 1.33425 1.33890 1.35039 1.35386 Beta virt. eigenvalues -- 1.36043 1.36855 1.37585 1.38571 1.39295 Beta virt. eigenvalues -- 1.39576 1.40176 1.41363 1.41890 1.42126 Beta virt. eigenvalues -- 1.43729 1.43793 1.44545 1.45096 1.45559 Beta virt. eigenvalues -- 1.46497 1.46993 1.47887 1.48303 1.48393 Beta virt. eigenvalues -- 1.49169 1.50059 1.50675 1.51609 1.52629 Beta virt. eigenvalues -- 1.52977 1.53458 1.54406 1.55570 1.56041 Beta virt. eigenvalues -- 1.57122 1.57517 1.58388 1.58807 1.59236 Beta virt. eigenvalues -- 1.59690 1.60771 1.60817 1.61497 1.61562 Beta virt. eigenvalues -- 1.62085 1.62469 1.63549 1.64052 1.64407 Beta virt. eigenvalues -- 1.64865 1.65547 1.66150 1.66639 1.67392 Beta virt. eigenvalues -- 1.68299 1.68759 1.69255 1.69592 1.70500 Beta virt. eigenvalues -- 1.72163 1.72206 1.73094 1.73385 1.74579 Beta virt. eigenvalues -- 1.75450 1.75873 1.76532 1.77036 1.78118 Beta virt. eigenvalues -- 1.78970 1.79443 1.79885 1.81114 1.82184 Beta virt. eigenvalues -- 1.82723 1.82908 1.83592 1.84203 1.85763 Beta virt. eigenvalues -- 1.86140 1.87667 1.87821 1.88759 1.89239 Beta virt. eigenvalues -- 1.90617 1.91361 1.92456 1.93577 1.93924 Beta virt. eigenvalues -- 1.94452 1.96323 1.96751 1.97272 1.97940 Beta virt. eigenvalues -- 1.99346 2.00010 2.00213 2.02454 2.02733 Beta virt. eigenvalues -- 2.03308 2.03562 2.04862 2.05301 2.06976 Beta virt. eigenvalues -- 2.08385 2.09225 2.10391 2.11000 2.11867 Beta virt. eigenvalues -- 2.13219 2.13590 2.13738 2.15358 2.15520 Beta virt. eigenvalues -- 2.17439 2.17981 2.18484 2.19067 2.19732 Beta virt. eigenvalues -- 2.20312 2.21750 2.21922 2.24430 2.24845 Beta virt. eigenvalues -- 2.25197 2.26522 2.26902 2.29244 2.29716 Beta virt. eigenvalues -- 2.30568 2.31938 2.33124 2.34156 2.36094 Beta virt. eigenvalues -- 2.37034 2.38780 2.38990 2.41025 2.41568 Beta virt. eigenvalues -- 2.42751 2.43722 2.45256 2.46548 2.48127 Beta virt. eigenvalues -- 2.49084 2.51158 2.52425 2.53003 2.54072 Beta virt. eigenvalues -- 2.55125 2.57003 2.58791 2.59764 2.60623 Beta virt. eigenvalues -- 2.63577 2.64136 2.64817 2.66701 2.67497 Beta virt. eigenvalues -- 2.69517 2.70378 2.72370 2.73248 2.74383 Beta virt. eigenvalues -- 2.75315 2.77837 2.79223 2.81024 2.82878 Beta virt. eigenvalues -- 2.83644 2.85888 2.88120 2.89252 2.93708 Beta virt. eigenvalues -- 2.94636 2.95041 2.95534 2.98152 2.99941 Beta virt. eigenvalues -- 3.00746 3.01884 3.03334 3.06065 3.06916 Beta virt. eigenvalues -- 3.09449 3.10002 3.11974 3.15874 3.16543 Beta virt. eigenvalues -- 3.18647 3.19612 3.21130 3.23196 3.26375 Beta virt. eigenvalues -- 3.27257 3.28308 3.29489 3.31097 3.32248 Beta virt. eigenvalues -- 3.34038 3.34680 3.36977 3.37791 3.38472 Beta virt. eigenvalues -- 3.40284 3.40775 3.41416 3.42605 3.45018 Beta virt. eigenvalues -- 3.45522 3.46901 3.48052 3.49486 3.50149 Beta virt. eigenvalues -- 3.51617 3.52431 3.52765 3.53084 3.53993 Beta virt. eigenvalues -- 3.55665 3.55850 3.56137 3.57814 3.59146 Beta virt. eigenvalues -- 3.60030 3.62032 3.62953 3.63988 3.64246 Beta virt. eigenvalues -- 3.65728 3.67182 3.67706 3.68454 3.69638 Beta virt. eigenvalues -- 3.71104 3.72140 3.72836 3.74289 3.75068 Beta virt. eigenvalues -- 3.75513 3.76364 3.77089 3.78814 3.79520 Beta virt. eigenvalues -- 3.80064 3.81475 3.82967 3.83983 3.84389 Beta virt. eigenvalues -- 3.85233 3.87535 3.89170 3.90014 3.91925 Beta virt. eigenvalues -- 3.92281 3.93093 3.94074 3.95917 3.96226 Beta virt. eigenvalues -- 3.97517 3.99541 4.00423 4.00795 4.03136 Beta virt. eigenvalues -- 4.03382 4.04622 4.05105 4.06328 4.06991 Beta virt. eigenvalues -- 4.07813 4.08452 4.10457 4.11313 4.11964 Beta virt. eigenvalues -- 4.12764 4.15026 4.15544 4.17794 4.18352 Beta virt. eigenvalues -- 4.19843 4.20414 4.22232 4.24083 4.25248 Beta virt. eigenvalues -- 4.25586 4.26798 4.27763 4.28651 4.31153 Beta virt. eigenvalues -- 4.32715 4.33857 4.34957 4.34999 4.35841 Beta virt. eigenvalues -- 4.38630 4.40692 4.41332 4.42397 4.44580 Beta virt. eigenvalues -- 4.47820 4.48471 4.50284 4.51113 4.52698 Beta virt. eigenvalues -- 4.53524 4.54489 4.57147 4.58179 4.58351 Beta virt. eigenvalues -- 4.59621 4.60367 4.61151 4.61981 4.63557 Beta virt. eigenvalues -- 4.63806 4.64108 4.65955 4.67310 4.67669 Beta virt. eigenvalues -- 4.68180 4.69956 4.70894 4.72623 4.73748 Beta virt. eigenvalues -- 4.75678 4.77845 4.78543 4.80428 4.82070 Beta virt. eigenvalues -- 4.83813 4.85298 4.87803 4.89420 4.90199 Beta virt. eigenvalues -- 4.91907 4.94995 4.96023 4.97655 4.97841 Beta virt. eigenvalues -- 5.00952 5.01162 5.02238 5.03685 5.04752 Beta virt. eigenvalues -- 5.06686 5.07263 5.07855 5.08938 5.09955 Beta virt. eigenvalues -- 5.12190 5.12618 5.13482 5.14652 5.16906 Beta virt. eigenvalues -- 5.18469 5.19749 5.21409 5.22408 5.24693 Beta virt. eigenvalues -- 5.26364 5.26781 5.28009 5.29976 5.31171 Beta virt. eigenvalues -- 5.33442 5.33777 5.34606 5.36750 5.39077 Beta virt. eigenvalues -- 5.39961 5.41140 5.44765 5.45205 5.48111 Beta virt. eigenvalues -- 5.49350 5.50404 5.52482 5.53152 5.56188 Beta virt. eigenvalues -- 5.56296 5.58104 5.60322 5.63112 5.67126 Beta virt. eigenvalues -- 5.71927 5.72867 5.76984 5.79285 5.82598 Beta virt. eigenvalues -- 5.84396 5.86042 5.88639 5.89187 5.92264 Beta virt. eigenvalues -- 5.92770 5.93910 5.96300 5.97240 6.00172 Beta virt. eigenvalues -- 6.04093 6.08108 6.10819 6.11750 6.13372 Beta virt. eigenvalues -- 6.16477 6.19402 6.30329 6.31999 6.36051 Beta virt. eigenvalues -- 6.41257 6.42847 6.44140 6.47186 6.51210 Beta virt. eigenvalues -- 6.53591 6.56283 6.57615 6.58285 6.60825 Beta virt. eigenvalues -- 6.63362 6.65436 6.66470 6.69890 6.72549 Beta virt. eigenvalues -- 6.75304 6.75444 6.77280 6.79772 6.81086 Beta virt. eigenvalues -- 6.84599 6.88109 6.91256 6.92129 6.95485 Beta virt. eigenvalues -- 6.99987 7.02435 7.04189 7.05499 7.07639 Beta virt. eigenvalues -- 7.09637 7.12547 7.14994 7.19708 7.19870 Beta virt. eigenvalues -- 7.21252 7.25672 7.27816 7.32051 7.36901 Beta virt. eigenvalues -- 7.41465 7.49367 7.50144 7.57550 7.67103 Beta virt. eigenvalues -- 7.68447 7.74376 7.80973 7.88249 8.02692 Beta virt. eigenvalues -- 8.11497 8.26693 8.41155 8.53088 14.93724 Beta virt. eigenvalues -- 15.31278 15.63755 16.07919 17.44141 17.85612 Beta virt. eigenvalues -- 18.20458 18.92379 19.22227 19.70513 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.947757 0.418624 0.423569 0.470732 -0.554829 -0.120523 2 H 0.418624 0.383672 -0.033927 0.006762 -0.010497 -0.020318 3 H 0.423569 -0.033927 0.407934 0.000616 -0.075809 -0.042819 4 H 0.470732 0.006762 0.000616 0.383201 -0.071934 0.007461 5 C -0.554829 -0.010497 -0.075809 -0.071934 6.343718 -0.436624 6 C -0.120523 -0.020318 -0.042819 0.007461 -0.436624 6.930952 7 H 0.021361 0.002174 0.000212 0.001738 0.019837 0.444630 8 H -0.053548 -0.009170 -0.012807 -0.002847 -0.052694 0.321096 9 C -0.065513 0.006305 -0.010160 0.002630 0.266882 -0.444923 10 H 0.012566 0.001203 -0.001163 0.001077 -0.003356 -0.019196 11 C -0.008398 0.001235 -0.000910 -0.000860 -0.015542 0.027385 12 H -0.003586 0.000013 -0.000193 -0.000147 -0.004078 -0.010530 13 H -0.000481 -0.000117 0.000034 -0.000050 -0.008302 0.012441 14 H 0.000694 0.000142 0.000249 -0.000078 0.009161 -0.028311 15 C -0.167028 -0.032327 0.010528 -0.044983 -0.702530 0.091642 16 H 0.030831 0.001442 0.001868 -0.000463 -0.071009 -0.082584 17 H -0.030008 -0.005882 0.000049 -0.001612 -0.002096 0.007307 18 H -0.037327 -0.007883 0.001805 -0.015242 -0.113590 0.020242 19 O 0.052917 -0.000553 0.014973 0.014500 -0.406993 0.047670 20 O 0.005959 -0.001092 0.002664 -0.003060 -0.017453 0.027743 21 H -0.001240 0.000277 -0.000623 -0.000280 0.005042 -0.001429 22 O 0.003916 -0.000696 0.000617 -0.001396 -0.026104 0.097583 23 O -0.002314 0.000010 -0.000570 -0.000232 0.002402 0.011935 7 8 9 10 11 12 1 C 0.021361 -0.053548 -0.065513 0.012566 -0.008398 -0.003586 2 H 0.002174 -0.009170 0.006305 0.001203 0.001235 0.000013 3 H 0.000212 -0.012807 -0.010160 -0.001163 -0.000910 -0.000193 4 H 0.001738 -0.002847 0.002630 0.001077 -0.000860 -0.000147 5 C 0.019837 -0.052694 0.266882 -0.003356 -0.015542 -0.004078 6 C 0.444630 0.321096 -0.444923 -0.019196 0.027385 -0.010530 7 H 0.462940 -0.061736 -0.023037 -0.002919 0.001323 -0.007346 8 H -0.061736 0.524564 0.030844 0.010107 -0.043512 -0.004243 9 C -0.023037 0.030844 6.577393 0.122151 -0.846048 0.000292 10 H -0.002919 0.010107 0.122151 0.493712 -0.033107 -0.016905 11 C 0.001323 -0.043512 -0.846048 -0.033107 6.783157 0.412819 12 H -0.007346 -0.004243 0.000292 -0.016905 0.412819 0.376750 13 H 0.003274 -0.005195 -0.076265 -0.016221 0.427333 0.009972 14 H -0.008429 0.004734 -0.032094 0.008125 0.414039 0.006890 15 C -0.084810 0.067519 -0.086991 -0.022266 -0.011735 0.002636 16 H -0.019469 0.004110 0.002850 0.006213 -0.000586 -0.000444 17 H 0.000284 -0.003012 -0.004110 -0.006451 0.003122 0.000686 18 H -0.002488 0.006412 -0.009333 0.000764 0.000609 -0.000011 19 O 0.006649 -0.009750 0.073845 -0.030070 0.009356 0.003224 20 O -0.006283 0.000542 -0.240660 -0.029231 0.003990 -0.010783 21 H 0.001579 -0.000946 0.010696 0.012549 -0.012456 -0.000871 22 O -0.015338 0.011049 -0.261682 -0.023170 0.041520 -0.005817 23 O 0.001725 -0.007494 -0.226694 0.014280 0.057286 0.001333 13 14 15 16 17 18 1 C -0.000481 0.000694 -0.167028 0.030831 -0.030008 -0.037327 2 H -0.000117 0.000142 -0.032327 0.001442 -0.005882 -0.007883 3 H 0.000034 0.000249 0.010528 0.001868 0.000049 0.001805 4 H -0.000050 -0.000078 -0.044983 -0.000463 -0.001612 -0.015242 5 C -0.008302 0.009161 -0.702530 -0.071009 -0.002096 -0.113590 6 C 0.012441 -0.028311 0.091642 -0.082584 0.007307 0.020242 7 H 0.003274 -0.008429 -0.084810 -0.019469 0.000284 -0.002488 8 H -0.005195 0.004734 0.067519 0.004110 -0.003012 0.006412 9 C -0.076265 -0.032094 -0.086991 0.002850 -0.004110 -0.009333 10 H -0.016221 0.008125 -0.022266 0.006213 -0.006451 0.000764 11 C 0.427333 0.414039 -0.011735 -0.000586 0.003122 0.000609 12 H 0.009972 0.006890 0.002636 -0.000444 0.000686 -0.000011 13 H 0.373671 -0.013754 0.000899 -0.000239 0.000117 0.000043 14 H -0.013754 0.377415 -0.000148 0.000315 0.000023 0.000075 15 C 0.000899 -0.000148 7.083059 0.401007 0.395925 0.544524 16 H -0.000239 0.000315 0.401007 0.378675 -0.022910 0.002764 17 H 0.000117 0.000023 0.395925 -0.022910 0.376599 0.007031 18 H 0.000043 0.000075 0.544524 0.002764 0.007031 0.400881 19 O 0.002869 -0.000844 0.046840 0.014774 -0.009202 -0.007337 20 O -0.001408 0.001104 -0.017535 -0.001513 -0.001672 0.005732 21 H -0.004359 0.000560 -0.002557 -0.000099 -0.000072 -0.000177 22 O 0.005532 -0.007426 0.011939 0.002541 0.000845 0.000794 23 O 0.000400 -0.004768 -0.002170 -0.000506 0.000079 -0.000022 19 20 21 22 23 1 C 0.052917 0.005959 -0.001240 0.003916 -0.002314 2 H -0.000553 -0.001092 0.000277 -0.000696 0.000010 3 H 0.014973 0.002664 -0.000623 0.000617 -0.000570 4 H 0.014500 -0.003060 -0.000280 -0.001396 -0.000232 5 C -0.406993 -0.017453 0.005042 -0.026104 0.002402 6 C 0.047670 0.027743 -0.001429 0.097583 0.011935 7 H 0.006649 -0.006283 0.001579 -0.015338 0.001725 8 H -0.009750 0.000542 -0.000946 0.011049 -0.007494 9 C 0.073845 -0.240660 0.010696 -0.261682 -0.226694 10 H -0.030070 -0.029231 0.012549 -0.023170 0.014280 11 C 0.009356 0.003990 -0.012456 0.041520 0.057286 12 H 0.003224 -0.010783 -0.000871 -0.005817 0.001333 13 H 0.002869 -0.001408 -0.004359 0.005532 0.000400 14 H -0.000844 0.001104 0.000560 -0.007426 -0.004768 15 C 0.046840 -0.017535 -0.002557 0.011939 -0.002170 16 H 0.014774 -0.001513 -0.000099 0.002541 -0.000506 17 H -0.009202 -0.001672 -0.000072 0.000845 0.000079 18 H -0.007337 0.005732 -0.000177 0.000794 -0.000022 19 O 9.037181 -0.291188 0.012853 -0.021731 0.007700 20 O -0.291188 9.146358 0.003031 0.035731 -0.005566 21 H 0.012853 0.003031 0.551428 0.031086 0.198606 22 O -0.021731 0.035731 0.031086 8.846922 -0.170546 23 O 0.007700 -0.005566 0.198606 -0.170546 8.478811 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.040910 -0.005522 0.004443 -0.003807 -0.050526 -0.011395 2 H -0.005522 0.000695 -0.000887 0.001478 0.006765 -0.000326 3 H 0.004443 -0.000887 0.001838 -0.001169 -0.008008 -0.000525 4 H -0.003807 0.001478 -0.001169 -0.000867 0.005146 0.001051 5 C -0.050526 0.006765 -0.008008 0.005146 0.116822 0.016563 6 C -0.011395 -0.000326 -0.000525 0.001051 0.016563 0.002638 7 H -0.002024 -0.000220 -0.000185 0.000193 0.000954 0.003146 8 H 0.001074 0.000152 -0.000512 -0.000099 -0.003618 -0.000517 9 C -0.015265 -0.000440 -0.001704 -0.000090 0.007200 -0.044885 10 H 0.004396 -0.000042 0.000473 -0.000369 -0.013679 -0.002013 11 C 0.002426 -0.000037 0.000385 -0.000093 -0.000172 0.006999 12 H -0.000026 0.000017 0.000002 -0.000012 0.000653 0.001720 13 H -0.000099 -0.000013 0.000012 -0.000013 0.000931 0.000093 14 H 0.000065 -0.000021 0.000019 0.000001 -0.000385 0.000948 15 C 0.006035 -0.000930 0.001493 -0.000683 -0.021027 0.007050 16 H 0.002494 0.000075 0.000172 -0.000153 -0.008343 -0.000827 17 H -0.001654 -0.000078 -0.000009 0.000293 0.004233 0.000590 18 H 0.005274 -0.000462 0.000504 -0.001111 -0.020260 -0.000379 19 O 0.001740 -0.000140 -0.001211 -0.000714 -0.002432 -0.014444 20 O 0.010543 -0.000642 0.001988 0.000120 -0.004464 0.020319 21 H -0.000992 -0.000015 -0.000154 -0.000026 0.001516 0.000587 22 O 0.005550 -0.000297 0.000878 -0.000179 -0.005233 0.011011 23 O 0.001762 0.000008 0.000297 0.000038 -0.001978 -0.002746 7 8 9 10 11 12 1 C -0.002024 0.001074 -0.015265 0.004396 0.002426 -0.000026 2 H -0.000220 0.000152 -0.000440 -0.000042 -0.000037 0.000017 3 H -0.000185 -0.000512 -0.001704 0.000473 0.000385 0.000002 4 H 0.000193 -0.000099 -0.000090 -0.000369 -0.000093 -0.000012 5 C 0.000954 -0.003618 0.007200 -0.013679 -0.000172 0.000653 6 C 0.003146 -0.000517 -0.044885 -0.002013 0.006999 0.001720 7 H -0.001995 0.000201 0.000992 0.002590 -0.002464 -0.000163 8 H 0.000201 0.004696 -0.002722 0.001311 0.004389 -0.000017 9 C 0.000992 -0.002722 0.783406 -0.019723 0.002217 -0.001325 10 H 0.002590 0.001311 -0.019723 -0.090154 0.010057 0.001367 11 C -0.002464 0.004389 0.002217 0.010057 -0.002440 -0.003722 12 H -0.000163 -0.000017 -0.001325 0.001367 -0.003722 0.000965 13 H -0.000098 0.000023 0.004199 0.000604 -0.003327 0.001968 14 H -0.000555 0.000407 -0.005795 -0.000112 0.010648 0.000525 15 C 0.003294 -0.000984 -0.016410 0.001460 0.000790 -0.000137 16 H 0.000353 0.000030 -0.003644 0.000706 0.000764 -0.000079 17 H 0.000184 -0.000096 0.000771 -0.000197 -0.000331 -0.000048 18 H 0.000226 0.000056 -0.002222 0.000838 0.000315 -0.000007 19 O 0.000375 -0.002397 0.071975 -0.007622 -0.001968 0.000327 20 O -0.001938 0.003053 -0.180732 -0.022449 0.003796 -0.001183 21 H 0.000002 -0.000022 0.008622 -0.000457 -0.000952 0.000079 22 O 0.000039 0.001350 -0.052716 0.007244 -0.005585 -0.000295 23 O -0.000420 0.000450 -0.015897 0.003628 0.003403 0.000137 13 14 15 16 17 18 1 C -0.000099 0.000065 0.006035 0.002494 -0.001654 0.005274 2 H -0.000013 -0.000021 -0.000930 0.000075 -0.000078 -0.000462 3 H 0.000012 0.000019 0.001493 0.000172 -0.000009 0.000504 4 H -0.000013 0.000001 -0.000683 -0.000153 0.000293 -0.001111 5 C 0.000931 -0.000385 -0.021027 -0.008343 0.004233 -0.020260 6 C 0.000093 0.000948 0.007050 -0.000827 0.000590 -0.000379 7 H -0.000098 -0.000555 0.003294 0.000353 0.000184 0.000226 8 H 0.000023 0.000407 -0.000984 0.000030 -0.000096 0.000056 9 C 0.004199 -0.005795 -0.016410 -0.003644 0.000771 -0.002222 10 H 0.000604 -0.000112 0.001460 0.000706 -0.000197 0.000838 11 C -0.003327 0.010648 0.000790 0.000764 -0.000331 0.000315 12 H 0.001968 0.000525 -0.000137 -0.000079 -0.000048 -0.000007 13 H 0.000556 -0.000411 0.000186 0.000036 0.000004 0.000031 14 H -0.000411 0.007291 0.000034 0.000068 -0.000016 -0.000004 15 C 0.000186 0.000034 0.010031 0.000657 -0.001281 0.006570 16 H 0.000036 0.000068 0.000657 0.003763 -0.000608 0.001671 17 H 0.000004 -0.000016 -0.001281 -0.000608 -0.000197 -0.001359 18 H 0.000031 -0.000004 0.006570 0.001671 -0.001359 0.008124 19 O 0.000150 -0.000419 -0.009745 0.000507 -0.000496 0.003456 20 O -0.001361 0.001120 0.012913 0.000113 0.000437 -0.000749 21 H 0.000142 -0.000153 -0.000041 -0.000011 -0.000003 0.000004 22 O -0.000380 0.000381 0.001227 0.000275 -0.000163 0.000366 23 O -0.000262 0.000173 0.000042 -0.000006 0.000004 -0.000004 19 20 21 22 23 1 C 0.001740 0.010543 -0.000992 0.005550 0.001762 2 H -0.000140 -0.000642 -0.000015 -0.000297 0.000008 3 H -0.001211 0.001988 -0.000154 0.000878 0.000297 4 H -0.000714 0.000120 -0.000026 -0.000179 0.000038 5 C -0.002432 -0.004464 0.001516 -0.005233 -0.001978 6 C -0.014444 0.020319 0.000587 0.011011 -0.002746 7 H 0.000375 -0.001938 0.000002 0.000039 -0.000420 8 H -0.002397 0.003053 -0.000022 0.001350 0.000450 9 C 0.071975 -0.180732 0.008622 -0.052716 -0.015897 10 H -0.007622 -0.022449 -0.000457 0.007244 0.003628 11 C -0.001968 0.003796 -0.000952 -0.005585 0.003403 12 H 0.000327 -0.001183 0.000079 -0.000295 0.000137 13 H 0.000150 -0.001361 0.000142 -0.000380 -0.000262 14 H -0.000419 0.001120 -0.000153 0.000381 0.000173 15 C -0.009745 0.012913 -0.000041 0.001227 0.000042 16 H 0.000507 0.000113 -0.000011 0.000275 -0.000006 17 H -0.000496 0.000437 -0.000003 -0.000163 0.000004 18 H 0.003456 -0.000749 0.000004 0.000366 -0.000004 19 O 0.115733 -0.066258 0.002226 -0.013956 -0.003219 20 O -0.066258 0.607478 -0.005907 0.018373 0.004915 21 H 0.002226 -0.005907 0.003229 -0.000916 -0.001895 22 O -0.013956 0.018373 -0.000916 0.119391 -0.009902 23 O -0.003219 0.004915 -0.001895 -0.009902 0.017887 Mulliken charges and spin densities: 1 2 1 C -1.344129 -0.004598 2 H 0.300604 -0.000881 3 H 0.313865 -0.001859 4 H 0.254466 -0.001064 5 C 1.926400 0.020658 6 C -0.840833 -0.005343 7 H 0.264128 0.002488 8 H 0.285977 0.006208 9 C 1.233623 0.515811 10 H 0.521310 -0.122146 11 C -1.210022 0.025097 12 H 0.250340 0.000746 13 H 0.289804 0.002970 14 H 0.272324 0.013809 15 C -1.481436 0.000544 16 H 0.352433 -0.001988 17 H 0.294959 -0.000021 18 H 0.201733 0.000879 19 O -0.567684 0.071467 20 O -0.605409 0.399484 21 H 0.197404 0.004862 22 O -0.556172 0.076460 23 O -0.353685 -0.003585 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.475194 -0.008402 5 C 1.926400 0.020658 6 C -0.290727 0.003353 9 C 1.233623 0.515811 11 C -0.397554 0.042623 15 C -0.632311 -0.000585 19 O -0.567684 0.071467 20 O -0.084099 0.277338 22 O -0.556172 0.076460 23 O -0.156281 0.001277 Electronic spatial extent (au): = 1550.9944 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.8001 Y= 1.8633 Z= -1.4593 Tot= 2.4983 Quadrupole moment (field-independent basis, Debye-Ang): XX= -61.2264 YY= -58.7676 ZZ= -64.1958 XY= 1.2231 XZ= 4.5969 YZ= -1.5894 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1702 YY= 2.6290 ZZ= -2.7992 XY= 1.2231 XZ= 4.5969 YZ= -1.5894 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.4303 YYY= -12.9664 ZZZ= -2.3922 XYY= 8.3291 XXY= 1.0208 XXZ= 7.3510 XZZ= 6.3474 YZZ= -2.5768 YYZ= 6.2794 XYZ= -6.1933 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1224.9151 YYYY= -422.2065 ZZZZ= -361.0522 XXXY= 11.9979 XXXZ= 4.8441 YYYX= -22.0863 YYYZ= -8.5420 ZZZX= 0.6280 ZZZY= -4.7732 XXYY= -268.6569 XXZZ= -251.8594 YYZZ= -127.1370 XXYZ= -15.4061 YYXZ= 10.4532 ZZXY= -8.6921 N-N= 6.209853230518D+02 E-N=-2.499946727240D+03 KE= 5.340612677893D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.00150 -1.68260 -0.60039 -0.56125 2 H(1) -0.00021 -0.92963 -0.33171 -0.31009 3 H(1) -0.00002 -0.08692 -0.03101 -0.02899 4 H(1) -0.00003 -0.13679 -0.04881 -0.04563 5 C(13) -0.00081 -0.91469 -0.32639 -0.30511 6 C(13) -0.00025 -0.28101 -0.10027 -0.09373 7 H(1) 0.00000 0.00984 0.00351 0.00328 8 H(1) 0.01078 48.17409 17.18971 16.06915 9 C(13) 0.08659 97.33972 34.73323 32.46904 10 H(1) -0.01824 -81.54845 -29.09852 -27.20164 11 C(13) 0.01438 16.16996 5.76984 5.39372 12 H(1) 0.00075 3.36656 1.20127 1.12296 13 H(1) 0.00159 7.12916 2.54386 2.37803 14 H(1) 0.01297 57.98481 20.69042 19.34165 15 C(13) 0.00172 1.93526 0.69055 0.64553 16 H(1) -0.00011 -0.46966 -0.16759 -0.15666 17 H(1) -0.00021 -0.94479 -0.33712 -0.31515 18 H(1) 0.00014 0.61987 0.22119 0.20677 19 O(17) 0.01770 -10.73010 -3.82877 -3.57918 20 O(17) 0.04231 -25.64601 -9.15113 -8.55459 21 H(1) 0.00127 5.65687 2.01851 1.88693 22 O(17) 0.01488 -9.02026 -3.21865 -3.00883 23 O(17) 0.02946 -17.86092 -6.37322 -5.95776 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.001535 -0.002322 0.000787 2 Atom 0.001278 -0.002010 0.000732 3 Atom -0.000571 -0.000713 0.001284 4 Atom 0.001609 -0.001263 -0.000346 5 Atom 0.007800 -0.009678 0.001878 6 Atom -0.006697 -0.006132 0.012830 7 Atom -0.000038 0.001648 -0.001610 8 Atom -0.001406 -0.003948 0.005354 9 Atom -0.263893 -0.270688 0.534581 10 Atom -0.004362 -0.088855 0.093217 11 Atom 0.008548 0.011497 -0.020045 12 Atom -0.005951 0.011474 -0.005522 13 Atom 0.011568 -0.005741 -0.005827 14 Atom -0.001519 -0.000266 0.001785 15 Atom 0.004598 -0.000555 -0.004042 16 Atom 0.003182 0.000577 -0.003758 17 Atom 0.001977 -0.000877 -0.001100 18 Atom 0.004835 -0.002279 -0.002557 19 Atom 0.247745 -0.222572 -0.025173 20 Atom 0.538376 -0.796580 0.258204 21 Atom -0.000108 0.003558 -0.003450 22 Atom 0.145373 -0.250380 0.105007 23 Atom -0.024893 0.015075 0.009817 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.001913 0.002536 0.000434 2 Atom 0.000834 0.002397 0.000463 3 Atom 0.002601 0.002332 0.002715 4 Atom 0.002113 0.002391 0.001276 5 Atom 0.014813 -0.009568 -0.014085 6 Atom -0.001493 0.003514 -0.016241 7 Atom -0.006922 0.003022 -0.005491 8 Atom -0.001710 0.005689 -0.000540 9 Atom 0.046073 -0.194990 -0.203387 10 Atom 0.050881 -0.132664 -0.059578 11 Atom 0.034247 -0.012518 -0.012819 12 Atom 0.006424 -0.000181 0.003112 13 Atom 0.006483 0.002816 0.000569 14 Atom 0.006220 -0.003204 -0.003543 15 Atom -0.008706 -0.000966 0.002016 16 Atom -0.006071 0.000398 -0.000645 17 Atom -0.002493 0.001463 -0.001303 18 Atom -0.001194 0.000581 -0.000353 19 Atom 0.052117 -0.306994 -0.076502 20 Atom 0.433074 -1.322124 -0.384394 21 Atom -0.007260 0.000699 -0.003298 22 Atom 0.054171 -0.360458 -0.052310 23 Atom -0.014942 0.010656 -0.024003 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0032 -0.432 -0.154 -0.144 -0.4527 0.8708 0.1920 1 C(13) Bbb -0.0010 -0.131 -0.047 -0.044 -0.4698 -0.4159 0.7787 Bcc 0.0042 0.563 0.201 0.188 0.7579 0.2623 0.5973 Baa -0.0022 -1.183 -0.422 -0.395 -0.2828 0.9559 0.0798 2 H(1) Bbb -0.0014 -0.723 -0.258 -0.241 -0.6097 -0.2433 0.7543 Bcc 0.0036 1.906 0.680 0.636 0.7405 0.1646 0.6516 Baa -0.0033 -1.756 -0.627 -0.586 -0.6156 0.7745 -0.1458 3 H(1) Bbb -0.0019 -1.023 -0.365 -0.341 -0.5992 -0.3399 0.7249 Bcc 0.0052 2.779 0.991 0.927 0.5119 0.5336 0.6733 Baa -0.0024 -1.271 -0.454 -0.424 -0.4608 0.8874 -0.0151 4 H(1) Bbb -0.0019 -1.027 -0.366 -0.342 -0.4528 -0.2204 0.8640 Bcc 0.0043 2.298 0.820 0.766 0.7633 0.4049 0.5033 Baa -0.0214 -2.874 -1.026 -0.959 -0.3087 0.8648 0.3961 5 C(13) Bbb -0.0049 -0.661 -0.236 -0.220 0.6689 -0.0987 0.7368 Bcc 0.0263 3.535 1.261 1.179 0.6762 0.4924 -0.5480 Baa -0.0155 -2.078 -0.741 -0.693 -0.0541 0.8632 0.5019 6 C(13) Bbb -0.0072 -0.961 -0.343 -0.321 0.9903 0.1109 -0.0840 Bcc 0.0226 3.039 1.084 1.014 0.1282 -0.4925 0.8608 Baa -0.0069 -3.665 -1.308 -1.223 0.5322 0.7198 0.4457 7 H(1) Bbb -0.0039 -2.105 -0.751 -0.702 -0.6292 -0.0159 0.7770 Bcc 0.0108 5.770 2.059 1.925 -0.5664 0.6940 -0.4445 Baa -0.0056 -2.993 -1.068 -0.998 0.7086 0.6199 -0.3371 8 H(1) Bbb -0.0031 -1.664 -0.594 -0.555 -0.4978 0.7778 0.3838 Bcc 0.0087 4.657 1.662 1.553 0.5001 -0.1041 0.8597 Baa -0.3192 -42.828 -15.282 -14.286 0.0344 0.9704 0.2390 9 C(13) Bbb -0.3089 -41.450 -14.790 -13.826 0.9751 -0.0850 0.2049 Bcc 0.6280 84.277 30.072 28.112 -0.2192 -0.2260 0.9491 Baa -0.1129 -60.223 -21.489 -20.088 -0.4759 0.8779 -0.0526 10 H(1) Bbb -0.0935 -49.895 -17.804 -16.643 0.6794 0.4050 0.6119 Bcc 0.2064 110.118 39.293 36.731 -0.5585 -0.2555 0.7892 Baa -0.0248 -3.322 -1.185 -1.108 0.3950 -0.0488 0.9174 11 C(13) Bbb -0.0242 -3.247 -1.159 -1.083 -0.6286 0.7139 0.3086 Bcc 0.0490 6.569 2.344 2.191 0.6700 0.6986 -0.2513 Baa -0.0086 -4.565 -1.629 -1.523 0.8551 -0.3356 0.3952 12 H(1) Bbb -0.0055 -2.914 -1.040 -0.972 -0.4217 -0.0067 0.9067 Bcc 0.0140 7.479 2.669 2.495 0.3017 0.9420 0.1473 Baa -0.0080 -4.252 -1.517 -1.418 -0.3340 0.9224 0.1941 13 H(1) Bbb -0.0062 -3.289 -1.174 -1.097 -0.0702 -0.2297 0.9707 Bcc 0.0141 7.541 2.691 2.515 0.9399 0.3106 0.1415 Baa -0.0071 -3.812 -1.360 -1.271 0.7417 -0.6707 0.0001 14 H(1) Bbb -0.0015 -0.815 -0.291 -0.272 0.3822 0.4228 0.8217 Bcc 0.0087 4.627 1.651 1.543 0.5511 0.6094 -0.5700 Baa -0.0074 -0.993 -0.354 -0.331 0.5412 0.7805 -0.3130 15 C(13) Bbb -0.0040 -0.531 -0.189 -0.177 0.2875 0.1780 0.9411 Bcc 0.0114 1.524 0.544 0.508 0.7902 -0.5993 -0.1280 Baa -0.0044 -2.364 -0.843 -0.789 0.5674 0.7357 0.3699 16 H(1) Bbb -0.0037 -1.975 -0.705 -0.659 -0.2766 -0.2528 0.9271 Bcc 0.0081 4.339 1.548 1.447 0.7756 -0.6284 0.0600 Baa -0.0025 -1.343 -0.479 -0.448 0.3226 0.8388 0.4386 17 H(1) Bbb -0.0016 -0.861 -0.307 -0.287 -0.5045 -0.2397 0.8295 Bcc 0.0041 2.204 0.786 0.735 0.8009 -0.4888 0.3458 Baa -0.0028 -1.496 -0.534 -0.499 0.0356 0.6118 0.7903 18 H(1) Bbb -0.0023 -1.216 -0.434 -0.406 0.1795 0.7740 -0.6072 Bcc 0.0051 2.712 0.968 0.905 0.9831 -0.1634 0.0823 Baa -0.2647 19.155 6.835 6.389 0.2867 0.7431 0.6047 19 O(17) Bbb -0.1933 13.984 4.990 4.665 -0.4813 0.6575 -0.5798 Bcc 0.4580 -33.139 -11.825 -11.054 0.8284 0.1248 -0.5461 Baa -0.9327 67.491 24.083 22.513 0.6803 -0.3570 0.6401 20 O(17) Bbb -0.9216 66.685 23.795 22.244 0.0966 0.9094 0.4045 Bcc 1.8543 -134.176 -47.877 -44.756 0.7265 0.2134 -0.6532 Baa -0.0066 -3.525 -1.258 -1.176 0.6233 0.6057 0.4946 21 H(1) Bbb -0.0033 -1.761 -0.628 -0.587 -0.5220 -0.1487 0.8399 Bcc 0.0099 5.286 1.886 1.763 -0.5822 0.7817 -0.2235 Baa -0.2580 18.671 6.662 6.228 -0.0488 0.9943 0.0948 22 O(17) Bbb -0.2358 17.063 6.088 5.692 0.6893 -0.0352 0.7236 Bcc 0.4938 -35.733 -12.751 -11.919 0.7228 0.1007 -0.6836 Baa -0.0301 2.178 0.777 0.727 0.9591 0.2662 -0.0959 23 O(17) Bbb -0.0115 0.832 0.297 0.277 -0.0998 0.6355 0.7656 Bcc 0.0416 -3.010 -1.074 -1.004 -0.2648 0.7248 -0.6361 --------------------------------------------------------------------------------- 1\1\GINC-NODE037\FTS\UwB97XD\Aug-CC-pVTZ\C6H13O4(2)\ROOT\27-Nov-2017\0 \\# opt=(ts,calcfc,noeigentest) freq int=ultrafine wb97xd/aug-cc-pvtz\ \Titel\\0,2\C,-2.0110649574,-1.0807127333,-1.1187241447\H,-2.459906675 2,-0.59452985,-1.9845037356\H,-1.2296331681,-1.75758915,-1.4614941595\ H,-2.7813533498,-1.6589850361,-0.609793305\C,-1.4313794491,-0.03330254 34,-0.1825213511\C,-0.2590317036,0.7538658252,-0.8575881481\H,-0.45148 43395,1.823657979,-0.7959996692\H,-0.2146586742,0.4902518634,-1.916872 7231\C,1.082655028,0.4942190161,-0.2244291698\H,0.6600759248,0.3494432 873,1.025710529\C,2.1260382918,1.5766766859,-0.2746594268\H,1.75079161 46,2.478845488,0.2058746481\H,3.0335190567,1.2594347541,0.2323146689\H ,2.3723429047,1.8135762814,-1.3135839788\C,-2.5007969244,0.9249060609, 0.3216218405\H,-2.0846798432,1.5980240428,1.0692359086\H,-2.8909540543 ,1.5193348293,-0.5053342483\H,-3.3236414519,0.3689647801,0.7697337385\ O,-0.9163484636,-0.8138084174,0.9067022781\O,-0.2148125909,-0.00008289 72,1.7803660731\H,2.0817972226,-1.6848804738,0.8799779756\O,1.49549392 99,-0.7653869012,-0.6302468519\O,2.566564672,-1.2114108912,0.192099251 4\\Version=EM64L-G09RevD.01\State=2-A\HF=-537.1464352\S2=0.757883\S2-1 =0.\S2A=0.750034\RMSD=6.955e-09\RMSF=1.828e-06\Dipole=-0.3207387,0.693 3544,-0.6184651\Quadrupole=0.1274107,1.804431,-1.9318417,1.1088076,3.3 581174,-1.4068482\PG=C01 [X(C6H13O4)]\\@ Not by the face shall a man be known, but by the mask. -- Karen Blixen Job cpu time: 25 days 23 hours 55 minutes 3.5 seconds. File lengths (MBytes): RWF= 1883 Int= 0 D2E= 0 Chk= 59 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 27 03:08:55 2017. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/Aug-CC-pVTZ Fr eq ---------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=16,6=1,7=10,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-58,75=-5,116=2,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "24-mhp-avtz-17ooh-15-ts56.chk" ----- Titel ----- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. C,0,-2.0110649574,-1.0807127333,-1.1187241447 H,0,-2.4599066752,-0.59452985,-1.9845037356 H,0,-1.2296331681,-1.75758915,-1.4614941595 H,0,-2.7813533498,-1.6589850361,-0.609793305 C,0,-1.4313794491,-0.0333025434,-0.1825213511 C,0,-0.2590317036,0.7538658252,-0.8575881481 H,0,-0.4514843395,1.823657979,-0.7959996692 H,0,-0.2146586742,0.4902518634,-1.9168727231 C,0,1.082655028,0.4942190161,-0.2244291698 H,0,0.6600759248,0.3494432873,1.025710529 C,0,2.1260382918,1.5766766859,-0.2746594268 H,0,1.7507916146,2.478845488,0.2058746481 H,0,3.0335190567,1.2594347541,0.2323146689 H,0,2.3723429047,1.8135762814,-1.3135839788 C,0,-2.5007969244,0.9249060609,0.3216218405 H,0,-2.0846798432,1.5980240428,1.0692359086 H,0,-2.8909540543,1.5193348293,-0.5053342483 H,0,-3.3236414519,0.3689647801,0.7697337385 O,0,-0.9163484636,-0.8138084174,0.9067022781 O,0,-0.2148125909,-0.0000828972,1.7803660731 H,0,2.0817972226,-1.6848804738,0.8799779756 O,0,1.4954939299,-0.7653869012,-0.6302468519 O,0,2.566564672,-1.2114108912,0.1920992514 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0897 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0892 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0894 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.5197 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.5652 calculate D2E/DX2 analytically ! ! R6 R(5,15) 1.5218 calculate D2E/DX2 analytically ! ! R7 R(5,19) 1.4356 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0887 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.0925 calculate D2E/DX2 analytically ! ! R10 R(6,9) 1.5061 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.5043 calculate D2E/DX2 analytically ! ! R12 R(9,22) 1.3863 calculate D2E/DX2 analytically ! ! R13 R(10,20) 1.2071 calculate D2E/DX2 analytically ! ! R14 R(11,12) 1.0889 calculate D2E/DX2 analytically ! ! R15 R(11,13) 1.0868 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.0937 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.0887 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.0906 calculate D2E/DX2 analytically ! ! R19 R(15,18) 1.0895 calculate D2E/DX2 analytically ! ! R20 R(19,20) 1.3848 calculate D2E/DX2 analytically ! ! R21 R(21,23) 0.9656 calculate D2E/DX2 analytically ! ! R22 R(22,23) 1.4221 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 108.8296 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 108.4677 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 109.8199 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 108.9317 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 110.3968 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 110.3508 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 111.508 calculate D2E/DX2 analytically ! ! A8 A(1,5,15) 111.7147 calculate D2E/DX2 analytically ! ! A9 A(1,5,19) 103.27 calculate D2E/DX2 analytically ! ! A10 A(6,5,15) 110.6444 calculate D2E/DX2 analytically ! ! A11 A(6,5,19) 109.3881 calculate D2E/DX2 analytically ! ! A12 A(15,5,19) 110.0652 calculate D2E/DX2 analytically ! ! A13 A(5,6,7) 109.7177 calculate D2E/DX2 analytically ! ! A14 A(5,6,8) 109.1028 calculate D2E/DX2 analytically ! ! A15 A(5,6,9) 113.5298 calculate D2E/DX2 analytically ! ! A16 A(7,6,8) 107.4055 calculate D2E/DX2 analytically ! ! A17 A(7,6,9) 107.6431 calculate D2E/DX2 analytically ! ! A18 A(8,6,9) 109.2584 calculate D2E/DX2 analytically ! ! A19 A(6,9,11) 118.6715 calculate D2E/DX2 analytically ! ! A20 A(6,9,22) 107.3896 calculate D2E/DX2 analytically ! ! A21 A(11,9,22) 115.9444 calculate D2E/DX2 analytically ! ! A22 A(9,11,12) 110.0252 calculate D2E/DX2 analytically ! ! A23 A(9,11,13) 110.7033 calculate D2E/DX2 analytically ! ! A24 A(9,11,14) 110.1079 calculate D2E/DX2 analytically ! ! A25 A(12,11,13) 108.8893 calculate D2E/DX2 analytically ! ! A26 A(12,11,14) 108.5035 calculate D2E/DX2 analytically ! ! A27 A(13,11,14) 108.5601 calculate D2E/DX2 analytically ! ! A28 A(5,15,16) 110.3776 calculate D2E/DX2 analytically ! ! A29 A(5,15,17) 110.0832 calculate D2E/DX2 analytically ! ! A30 A(5,15,18) 110.2246 calculate D2E/DX2 analytically ! ! A31 A(16,15,17) 108.6904 calculate D2E/DX2 analytically ! ! A32 A(16,15,18) 108.768 calculate D2E/DX2 analytically ! ! A33 A(17,15,18) 108.6516 calculate D2E/DX2 analytically ! ! A34 A(5,19,20) 109.9355 calculate D2E/DX2 analytically ! ! A35 A(10,20,19) 98.2158 calculate D2E/DX2 analytically ! ! A36 A(9,22,23) 109.8766 calculate D2E/DX2 analytically ! ! A37 A(21,23,22) 100.8139 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,6) -64.0599 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,15) 60.3311 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,19) 178.5829 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,6) 55.9429 calculate D2E/DX2 analytically ! ! D5 D(3,1,5,15) -179.6661 calculate D2E/DX2 analytically ! ! D6 D(3,1,5,19) -61.4143 calculate D2E/DX2 analytically ! ! D7 D(4,1,5,6) 176.4142 calculate D2E/DX2 analytically ! ! D8 D(4,1,5,15) -59.1947 calculate D2E/DX2 analytically ! ! D9 D(4,1,5,19) 59.057 calculate D2E/DX2 analytically ! ! D10 D(1,5,6,7) 126.5003 calculate D2E/DX2 analytically ! ! D11 D(1,5,6,8) 9.0867 calculate D2E/DX2 analytically ! ! D12 D(1,5,6,9) -113.0208 calculate D2E/DX2 analytically ! ! D13 D(15,5,6,7) 1.5101 calculate D2E/DX2 analytically ! ! D14 D(15,5,6,8) -115.9034 calculate D2E/DX2 analytically ! ! D15 D(15,5,6,9) 121.9891 calculate D2E/DX2 analytically ! ! D16 D(19,5,6,7) -119.9069 calculate D2E/DX2 analytically ! ! D17 D(19,5,6,8) 122.6796 calculate D2E/DX2 analytically ! ! D18 D(19,5,6,9) 0.572 calculate D2E/DX2 analytically ! ! D19 D(1,5,15,16) 174.0188 calculate D2E/DX2 analytically ! ! D20 D(1,5,15,17) -65.9952 calculate D2E/DX2 analytically ! ! D21 D(1,5,15,18) 53.8456 calculate D2E/DX2 analytically ! ! D22 D(6,5,15,16) -61.1083 calculate D2E/DX2 analytically ! ! D23 D(6,5,15,17) 58.8778 calculate D2E/DX2 analytically ! ! D24 D(6,5,15,18) 178.7185 calculate D2E/DX2 analytically ! ! D25 D(19,5,15,16) 59.9081 calculate D2E/DX2 analytically ! ! D26 D(19,5,15,17) 179.8941 calculate D2E/DX2 analytically ! ! D27 D(19,5,15,18) -60.2651 calculate D2E/DX2 analytically ! ! D28 D(1,5,19,20) 173.2489 calculate D2E/DX2 analytically ! ! D29 D(6,5,19,20) 54.4111 calculate D2E/DX2 analytically ! ! D30 D(15,5,19,20) -67.3553 calculate D2E/DX2 analytically ! ! D31 D(5,6,9,11) -151.1047 calculate D2E/DX2 analytically ! ! D32 D(5,6,9,22) 74.9651 calculate D2E/DX2 analytically ! ! D33 D(7,6,9,11) -29.4611 calculate D2E/DX2 analytically ! ! D34 D(7,6,9,22) -163.3914 calculate D2E/DX2 analytically ! ! D35 D(8,6,9,11) 86.8743 calculate D2E/DX2 analytically ! ! D36 D(8,6,9,22) -47.056 calculate D2E/DX2 analytically ! ! D37 D(6,9,11,12) 58.6723 calculate D2E/DX2 analytically ! ! D38 D(6,9,11,13) 179.0771 calculate D2E/DX2 analytically ! ! D39 D(6,9,11,14) -60.875 calculate D2E/DX2 analytically ! ! D40 D(22,9,11,12) -171.172 calculate D2E/DX2 analytically ! ! D41 D(22,9,11,13) -50.7672 calculate D2E/DX2 analytically ! ! D42 D(22,9,11,14) 69.2807 calculate D2E/DX2 analytically ! ! D43 D(6,9,22,23) -164.9041 calculate D2E/DX2 analytically ! ! D44 D(11,9,22,23) 59.7398 calculate D2E/DX2 analytically ! ! D45 D(5,19,20,10) -63.1333 calculate D2E/DX2 analytically ! ! D46 D(9,22,23,21) 91.4698 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.011065 -1.080713 -1.118724 2 1 0 -2.459907 -0.594530 -1.984504 3 1 0 -1.229633 -1.757589 -1.461494 4 1 0 -2.781353 -1.658985 -0.609793 5 6 0 -1.431379 -0.033303 -0.182521 6 6 0 -0.259032 0.753866 -0.857588 7 1 0 -0.451484 1.823658 -0.796000 8 1 0 -0.214659 0.490252 -1.916873 9 6 0 1.082655 0.494219 -0.224429 10 1 0 0.660076 0.349443 1.025711 11 6 0 2.126038 1.576677 -0.274659 12 1 0 1.750792 2.478845 0.205875 13 1 0 3.033519 1.259435 0.232315 14 1 0 2.372343 1.813576 -1.313584 15 6 0 -2.500797 0.924906 0.321622 16 1 0 -2.084680 1.598024 1.069236 17 1 0 -2.890954 1.519335 -0.505334 18 1 0 -3.323641 0.368965 0.769734 19 8 0 -0.916348 -0.813808 0.906702 20 8 0 -0.214813 -0.000083 1.780366 21 1 0 2.081797 -1.684880 0.879978 22 8 0 1.495494 -0.765387 -0.630247 23 8 0 2.566565 -1.211411 0.192099 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089682 0.000000 3 H 1.089169 1.771953 0.000000 4 H 1.089382 1.768112 1.772837 0.000000 5 C 1.519730 2.149415 2.156302 2.155884 0.000000 6 C 2.550194 2.816374 2.759380 3.499337 1.565167 7 H 3.312373 3.360645 3.724746 4.194254 2.187431 8 H 2.516356 2.494487 2.508053 3.593828 2.182314 9 C 3.584868 4.102801 3.456537 4.440198 2.569125 10 H 3.711999 4.436977 3.767861 4.307214 2.445507 11 C 4.988967 5.354306 4.877134 5.887641 3.905860 12 H 5.345707 5.654500 5.441547 6.190904 4.072831 13 H 5.722711 6.207189 5.490527 6.560416 4.666752 14 H 5.256343 5.440565 5.074380 6.254166 4.377050 15 C 2.517328 2.761987 3.462823 2.760931 1.521834 16 H 3.459511 3.778017 4.289037 3.729960 2.157527 17 H 2.812597 2.615754 3.796375 3.181924 2.155284 18 H 2.718583 3.043055 3.726323 2.511922 2.156215 19 O 2.317756 3.284772 2.568506 2.548004 1.435568 20 O 3.577570 4.423580 3.824702 3.879684 2.309560 21 H 4.594709 5.479160 4.056273 5.086288 4.024801 22 O 3.554433 4.184304 3.016912 4.369251 3.050081 23 O 4.763406 5.512128 4.176578 5.426194 4.184715 6 7 8 9 10 6 C 0.000000 7 H 1.088709 0.000000 8 H 1.092495 1.757958 0.000000 9 C 1.506131 2.108953 2.132464 0.000000 10 H 2.134275 2.593743 3.073074 1.327548 0.000000 11 C 2.589475 2.641291 3.058765 1.504289 2.312166 12 H 2.854102 2.506600 3.510492 2.137828 2.529060 13 H 3.504908 3.677095 3.970051 2.144771 2.662854 14 H 2.873160 2.870888 2.967781 2.142488 3.247744 15 C 2.538760 2.501303 3.228964 3.650314 3.289075 16 H 2.785363 2.489446 3.693370 3.594992 3.015714 17 H 2.763520 2.475502 3.195936 4.113312 4.040119 18 H 3.491154 3.580075 4.110759 4.518794 3.991981 19 O 2.449977 3.173566 3.188341 2.643182 1.962761 20 O 2.743938 3.165392 3.729612 2.438639 1.207105 21 H 3.800802 4.640717 4.222237 2.639408 2.486162 22 O 2.331989 3.243663 2.481261 1.386265 2.164016 23 O 3.598354 4.392790 3.883120 2.298838 2.601129 11 12 13 14 15 11 C 0.000000 12 H 1.088867 0.000000 13 H 1.086824 1.770043 0.000000 14 H 1.093687 1.771345 1.770319 0.000000 15 C 4.710410 4.528149 5.545136 5.216428 0.000000 16 H 4.420029 4.028906 5.197215 5.058591 1.088654 17 H 5.022620 4.792941 5.975873 5.333117 1.090607 18 H 5.678762 5.524437 6.441680 6.234689 1.089471 19 O 4.045510 4.294923 4.511606 4.759024 2.424031 20 O 3.491258 3.533795 3.812415 4.422133 2.865181 21 H 3.460188 4.230909 3.161366 4.139484 5.303104 22 O 2.451385 3.359958 2.685039 2.808356 4.442239 23 O 2.861007 3.779374 2.514904 3.384576 5.500798 16 17 18 19 20 16 H 0.000000 17 H 1.770746 0.000000 18 H 1.770682 1.770979 0.000000 19 O 2.684837 3.366968 2.685661 0.000000 20 O 2.560480 3.833378 3.289740 1.384771 0.000000 21 H 5.307807 6.075717 5.783528 3.122236 2.987249 22 O 4.614282 4.947371 5.144975 2.860339 3.053178 23 O 5.504214 6.142304 6.125829 3.577629 3.424320 21 22 23 21 H 0.000000 22 O 1.862793 0.000000 23 O 0.965583 1.422105 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.014827 -0.988740 -1.182709 2 1 0 -2.458495 -0.445975 -2.016958 3 1 0 -1.237043 -1.647853 -1.565999 4 1 0 -2.790040 -1.592800 -0.712699 5 6 0 -1.430472 -0.006306 -0.181244 6 6 0 -0.251463 0.814025 -0.803133 7 1 0 -0.437072 1.879065 -0.674584 8 1 0 -0.206377 0.617414 -1.876844 9 6 0 1.087042 0.506059 -0.185079 10 1 0 0.660655 0.285589 1.052649 11 6 0 2.137579 1.582559 -0.165001 12 1 0 1.767125 2.455124 0.370748 13 1 0 3.041803 1.227958 0.322671 14 1 0 2.387812 1.882828 -1.186458 15 6 0 -2.494769 0.925319 0.380293 16 1 0 -2.075987 1.547190 1.169639 17 1 0 -2.879137 1.573274 -0.408275 18 1 0 -3.322252 0.347729 0.790914 19 8 0 -0.923050 -0.857327 0.857573 20 8 0 -0.218228 -0.104977 1.782119 21 1 0 2.069401 -1.744924 0.781628 22 8 0 1.492583 -0.728184 -0.668723 23 8 0 2.558828 -1.232276 0.125882 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0220403 0.9209762 0.8845282 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 621.0007398669 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 620.9853230518 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.65D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "24-mhp-avtz-17ooh-15-ts56.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 = 0.7579 S= 0.5039 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.146435154 A.U. after 1 cycles NFock= 1 Conv=0.42D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7579 S= 0.5039 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7579, after 0.7500 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 759 NBasis= 759 NAE= 41 NBE= 40 NFC= 0 NFV= 0 NROrb= 759 NOA= 41 NOB= 40 NVA= 718 NVB= 719 **** Warning!!: The largest alpha MO coefficient is 0.13702736D+03 **** Warning!!: The largest beta MO coefficient is 0.14183152D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.08D-14 1.39D-09 XBig12= 8.79D+01 3.06D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.08D-14 1.39D-09 XBig12= 1.47D+01 3.87D-01. 69 vectors produced by pass 2 Test12= 8.08D-14 1.39D-09 XBig12= 8.39D-01 1.04D-01. 69 vectors produced by pass 3 Test12= 8.08D-14 1.39D-09 XBig12= 1.53D-02 1.20D-02. 69 vectors produced by pass 4 Test12= 8.08D-14 1.39D-09 XBig12= 2.11D-04 1.26D-03. 69 vectors produced by pass 5 Test12= 8.08D-14 1.39D-09 XBig12= 3.13D-06 1.21D-04. 69 vectors produced by pass 6 Test12= 8.08D-14 1.39D-09 XBig12= 3.80D-08 1.63D-05. 58 vectors produced by pass 7 Test12= 8.08D-14 1.39D-09 XBig12= 3.85D-10 1.21D-06. 6 vectors produced by pass 8 Test12= 8.08D-14 1.39D-09 XBig12= 3.64D-12 1.16D-07. 3 vectors produced by pass 9 Test12= 8.08D-14 1.39D-09 XBig12= 3.96D-14 1.41D-08. 2 vectors produced by pass 10 Test12= 8.08D-14 1.39D-09 XBig12= 1.24D-15 3.22D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 552 with 72 vectors. Isotropic polarizability for W= 0.000000 101.76 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.33882 -19.32107 -19.31677 -19.30479 -10.36517 Alpha occ. eigenvalues -- -10.36045 -10.30512 -10.29191 -10.28242 -10.27903 Alpha occ. eigenvalues -- -1.26128 -1.24373 -1.04398 -0.99674 -0.90519 Alpha occ. eigenvalues -- -0.86047 -0.80984 -0.80010 -0.71073 -0.68515 Alpha occ. eigenvalues -- -0.63413 -0.61241 -0.59668 -0.57245 -0.56376 Alpha occ. eigenvalues -- -0.54468 -0.52011 -0.51802 -0.51243 -0.50028 Alpha occ. eigenvalues -- -0.48661 -0.47723 -0.47284 -0.45998 -0.44612 Alpha occ. eigenvalues -- -0.42492 -0.41072 -0.39882 -0.39628 -0.35276 Alpha occ. eigenvalues -- -0.29349 Alpha virt. eigenvalues -- 0.02788 0.03379 0.03848 0.03898 0.04971 Alpha virt. eigenvalues -- 0.05306 0.05462 0.05827 0.06687 0.07483 Alpha virt. eigenvalues -- 0.07593 0.08040 0.08658 0.09369 0.09823 Alpha virt. eigenvalues -- 0.10677 0.11095 0.11859 0.11879 0.12091 Alpha virt. eigenvalues -- 0.12766 0.13020 0.13689 0.13951 0.14042 Alpha virt. eigenvalues -- 0.14138 0.14493 0.14983 0.15149 0.15540 Alpha virt. eigenvalues -- 0.16309 0.16596 0.17234 0.17678 0.18040 Alpha virt. eigenvalues -- 0.18534 0.18945 0.20244 0.20647 0.21366 Alpha virt. eigenvalues -- 0.21727 0.21874 0.22152 0.22523 0.22987 Alpha virt. eigenvalues -- 0.23682 0.23857 0.24579 0.24871 0.25203 Alpha virt. eigenvalues -- 0.25769 0.26493 0.26742 0.26925 0.27563 Alpha virt. eigenvalues -- 0.28191 0.28526 0.29151 0.29413 0.29588 Alpha virt. eigenvalues -- 0.30487 0.30928 0.31495 0.32292 0.32503 Alpha virt. eigenvalues -- 0.33366 0.33736 0.34067 0.34377 0.34497 Alpha virt. eigenvalues -- 0.35549 0.36050 0.36252 0.36585 0.37357 Alpha virt. eigenvalues -- 0.37431 0.37930 0.38336 0.38782 0.38831 Alpha virt. eigenvalues -- 0.39382 0.39706 0.39915 0.40185 0.40869 Alpha virt. eigenvalues -- 0.41123 0.41375 0.41861 0.42172 0.42336 Alpha virt. eigenvalues -- 0.42812 0.43187 0.44235 0.44497 0.44714 Alpha virt. eigenvalues -- 0.45404 0.45835 0.46282 0.46599 0.46909 Alpha virt. eigenvalues -- 0.48068 0.48651 0.48779 0.49123 0.49405 Alpha virt. eigenvalues -- 0.49900 0.50295 0.50692 0.51233 0.51340 Alpha virt. eigenvalues -- 0.52117 0.52384 0.52693 0.53306 0.53546 Alpha virt. eigenvalues -- 0.53989 0.54845 0.55209 0.55937 0.56181 Alpha virt. eigenvalues -- 0.56536 0.57079 0.57744 0.58087 0.58947 Alpha virt. eigenvalues -- 0.59342 0.59745 0.60460 0.60737 0.61765 Alpha virt. eigenvalues -- 0.62329 0.62531 0.63506 0.63946 0.64283 Alpha virt. eigenvalues -- 0.64789 0.65384 0.65770 0.66717 0.67622 Alpha virt. eigenvalues -- 0.68530 0.68830 0.69334 0.70433 0.71505 Alpha virt. eigenvalues -- 0.72114 0.72216 0.73537 0.74075 0.74523 Alpha virt. eigenvalues -- 0.75244 0.75501 0.76198 0.76860 0.77989 Alpha virt. eigenvalues -- 0.78793 0.79921 0.80139 0.80321 0.80851 Alpha virt. eigenvalues -- 0.81302 0.81867 0.82458 0.83554 0.83933 Alpha virt. eigenvalues -- 0.84914 0.85273 0.85847 0.86011 0.86619 Alpha virt. eigenvalues -- 0.87325 0.87865 0.88232 0.88840 0.89224 Alpha virt. eigenvalues -- 0.89608 0.90134 0.90594 0.91130 0.91218 Alpha virt. eigenvalues -- 0.92568 0.93135 0.93205 0.94031 0.94332 Alpha virt. eigenvalues -- 0.94965 0.95558 0.96555 0.97165 0.97360 Alpha virt. eigenvalues -- 0.97903 0.98134 0.98590 0.99272 0.99997 Alpha virt. eigenvalues -- 1.00309 1.00767 1.01537 1.01793 1.02529 Alpha virt. eigenvalues -- 1.03148 1.04194 1.04586 1.05164 1.05749 Alpha virt. eigenvalues -- 1.06395 1.07254 1.07824 1.08139 1.09219 Alpha virt. eigenvalues -- 1.09702 1.09908 1.10894 1.11428 1.12422 Alpha virt. eigenvalues -- 1.12790 1.13406 1.13508 1.14316 1.14828 Alpha virt. eigenvalues -- 1.15133 1.15979 1.16750 1.17485 1.18074 Alpha virt. eigenvalues -- 1.19162 1.19924 1.20588 1.20908 1.21334 Alpha virt. eigenvalues -- 1.22073 1.22685 1.23490 1.24188 1.24375 Alpha virt. eigenvalues -- 1.25218 1.26176 1.26748 1.27721 1.28456 Alpha virt. eigenvalues -- 1.29063 1.29317 1.30019 1.31891 1.32314 Alpha virt. eigenvalues -- 1.33344 1.33809 1.34985 1.35338 1.35962 Alpha virt. eigenvalues -- 1.36786 1.37510 1.38519 1.39205 1.39463 Alpha virt. eigenvalues -- 1.40128 1.41285 1.41759 1.42002 1.43625 Alpha virt. eigenvalues -- 1.43711 1.44450 1.45041 1.45465 1.46358 Alpha virt. eigenvalues -- 1.46917 1.47787 1.48261 1.48335 1.49021 Alpha virt. eigenvalues -- 1.49824 1.50576 1.51463 1.52508 1.52870 Alpha virt. eigenvalues -- 1.53320 1.54356 1.55518 1.55822 1.56949 Alpha virt. eigenvalues -- 1.57446 1.58319 1.58728 1.59171 1.59626 Alpha virt. eigenvalues -- 1.60683 1.60707 1.61396 1.61466 1.62036 Alpha virt. eigenvalues -- 1.62380 1.63373 1.63931 1.64278 1.64718 Alpha virt. eigenvalues -- 1.65481 1.65996 1.66557 1.67183 1.68113 Alpha virt. eigenvalues -- 1.68627 1.69181 1.69490 1.70335 1.72018 Alpha virt. eigenvalues -- 1.72117 1.72947 1.73173 1.74500 1.75257 Alpha virt. eigenvalues -- 1.75724 1.76359 1.76884 1.78063 1.78811 Alpha virt. eigenvalues -- 1.79317 1.79791 1.80947 1.82077 1.82644 Alpha virt. eigenvalues -- 1.82689 1.83451 1.84103 1.85533 1.86023 Alpha virt. eigenvalues -- 1.87539 1.87727 1.88674 1.89072 1.90511 Alpha virt. eigenvalues -- 1.91255 1.92390 1.93410 1.93830 1.94308 Alpha virt. eigenvalues -- 1.96191 1.96616 1.97186 1.97696 1.99226 Alpha virt. eigenvalues -- 1.99857 2.00133 2.02262 2.02615 2.03246 Alpha virt. eigenvalues -- 2.03434 2.04728 2.05180 2.06896 2.08026 Alpha virt. eigenvalues -- 2.09143 2.10183 2.10870 2.11713 2.12949 Alpha virt. eigenvalues -- 2.13480 2.13654 2.15235 2.15375 2.17198 Alpha virt. eigenvalues -- 2.17835 2.18346 2.18941 2.19540 2.20202 Alpha virt. eigenvalues -- 2.21635 2.21811 2.24268 2.24716 2.24971 Alpha virt. eigenvalues -- 2.26311 2.26770 2.29061 2.29551 2.30380 Alpha virt. eigenvalues -- 2.31794 2.32939 2.33970 2.35947 2.36840 Alpha virt. eigenvalues -- 2.38432 2.38817 2.40786 2.41292 2.42559 Alpha virt. eigenvalues -- 2.43505 2.45044 2.46394 2.47932 2.48864 Alpha virt. eigenvalues -- 2.50861 2.52260 2.52662 2.53719 2.54818 Alpha virt. eigenvalues -- 2.56744 2.58512 2.59436 2.60368 2.63188 Alpha virt. eigenvalues -- 2.63907 2.64605 2.66487 2.67298 2.69160 Alpha virt. eigenvalues -- 2.70184 2.72044 2.72999 2.74137 2.75017 Alpha virt. eigenvalues -- 2.77618 2.79011 2.80717 2.82572 2.83260 Alpha virt. eigenvalues -- 2.85624 2.87895 2.89018 2.93430 2.94314 Alpha virt. eigenvalues -- 2.94753 2.95162 2.97815 2.99458 3.00494 Alpha virt. eigenvalues -- 3.01551 3.02958 3.05862 3.06556 3.09265 Alpha virt. eigenvalues -- 3.09775 3.11707 3.15631 3.16335 3.18402 Alpha virt. eigenvalues -- 3.19325 3.20942 3.22889 3.26084 3.26964 Alpha virt. eigenvalues -- 3.28096 3.29241 3.30800 3.31843 3.33841 Alpha virt. eigenvalues -- 3.34503 3.36802 3.37636 3.38312 3.39998 Alpha virt. eigenvalues -- 3.40613 3.41190 3.42241 3.44632 3.45291 Alpha virt. eigenvalues -- 3.46727 3.47917 3.49256 3.49887 3.51315 Alpha virt. eigenvalues -- 3.52020 3.52634 3.52943 3.53746 3.55517 Alpha virt. eigenvalues -- 3.55696 3.55990 3.57567 3.58908 3.59839 Alpha virt. eigenvalues -- 3.61826 3.62757 3.63746 3.63956 3.65540 Alpha virt. eigenvalues -- 3.66989 3.67271 3.68239 3.69563 3.70966 Alpha virt. eigenvalues -- 3.71914 3.72636 3.74041 3.74694 3.75195 Alpha virt. eigenvalues -- 3.76298 3.76809 3.78674 3.79301 3.79880 Alpha virt. eigenvalues -- 3.81359 3.82684 3.83859 3.84227 3.85049 Alpha virt. eigenvalues -- 3.87318 3.88922 3.89751 3.91687 3.91969 Alpha virt. eigenvalues -- 3.92856 3.93898 3.95736 3.95839 3.97371 Alpha virt. eigenvalues -- 3.98817 4.00220 4.00570 4.02883 4.03181 Alpha virt. eigenvalues -- 4.04462 4.04937 4.05929 4.06679 4.07682 Alpha virt. eigenvalues -- 4.08309 4.10055 4.10945 4.11623 4.12550 Alpha virt. eigenvalues -- 4.14810 4.15277 4.17657 4.18169 4.19500 Alpha virt. eigenvalues -- 4.20087 4.21927 4.23897 4.24686 4.25370 Alpha virt. eigenvalues -- 4.26530 4.27648 4.28398 4.30750 4.32485 Alpha virt. eigenvalues -- 4.33454 4.34728 4.34852 4.35716 4.38489 Alpha virt. eigenvalues -- 4.40510 4.41051 4.42254 4.44373 4.47655 Alpha virt. eigenvalues -- 4.48312 4.49947 4.51005 4.52489 4.53398 Alpha virt. eigenvalues -- 4.54282 4.56878 4.58002 4.58127 4.59473 Alpha virt. eigenvalues -- 4.60111 4.60930 4.61846 4.63353 4.63641 Alpha virt. eigenvalues -- 4.63918 4.65870 4.67015 4.67465 4.67976 Alpha virt. eigenvalues -- 4.69887 4.70706 4.72479 4.73607 4.75492 Alpha virt. eigenvalues -- 4.77491 4.78434 4.80154 4.81851 4.83677 Alpha virt. eigenvalues -- 4.84967 4.87548 4.89030 4.89925 4.91841 Alpha virt. eigenvalues -- 4.94781 4.95864 4.97437 4.97656 5.00713 Alpha virt. eigenvalues -- 5.00906 5.01922 5.03443 5.04609 5.06546 Alpha virt. eigenvalues -- 5.07181 5.07775 5.08813 5.09626 5.11986 Alpha virt. eigenvalues -- 5.12321 5.13323 5.14546 5.16814 5.18177 Alpha virt. eigenvalues -- 5.19549 5.21142 5.22250 5.24572 5.26233 Alpha virt. eigenvalues -- 5.26512 5.27774 5.29822 5.30965 5.33329 Alpha virt. eigenvalues -- 5.33569 5.34476 5.36445 5.38889 5.39820 Alpha virt. eigenvalues -- 5.40964 5.44649 5.45084 5.47924 5.49127 Alpha virt. eigenvalues -- 5.50259 5.52336 5.53005 5.55895 5.56033 Alpha virt. eigenvalues -- 5.58003 5.60257 5.63007 5.66664 5.71648 Alpha virt. eigenvalues -- 5.72575 5.76732 5.78803 5.82402 5.84119 Alpha virt. eigenvalues -- 5.85823 5.88504 5.89034 5.92096 5.92571 Alpha virt. eigenvalues -- 5.93343 5.96183 5.97138 5.99661 6.04039 Alpha virt. eigenvalues -- 6.07902 6.10355 6.11517 6.13179 6.16360 Alpha virt. eigenvalues -- 6.19161 6.30077 6.31544 6.35637 6.40771 Alpha virt. eigenvalues -- 6.42104 6.43613 6.46872 6.50600 6.53235 Alpha virt. eigenvalues -- 6.56020 6.57463 6.58090 6.60663 6.62375 Alpha virt. eigenvalues -- 6.64857 6.66219 6.69724 6.72115 6.74398 Alpha virt. eigenvalues -- 6.74798 6.76528 6.79417 6.80661 6.84062 Alpha virt. eigenvalues -- 6.87382 6.90256 6.91542 6.95212 6.99646 Alpha virt. eigenvalues -- 7.01919 7.03925 7.05072 7.06821 7.09096 Alpha virt. eigenvalues -- 7.11600 7.14041 7.18646 7.18784 7.20572 Alpha virt. eigenvalues -- 7.24709 7.25235 7.31468 7.36374 7.40242 Alpha virt. eigenvalues -- 7.48152 7.48873 7.56298 7.65038 7.68155 Alpha virt. eigenvalues -- 7.74003 7.80567 7.87324 8.00728 8.09980 Alpha virt. eigenvalues -- 8.26574 8.40939 8.52616 14.92477 15.30998 Alpha virt. eigenvalues -- 15.63537 16.07617 17.43686 17.85488 18.20448 Alpha virt. eigenvalues -- 18.92133 19.21999 19.70432 Beta occ. eigenvalues -- -19.33644 -19.32087 -19.31470 -19.29395 -10.36025 Beta occ. eigenvalues -- -10.35833 -10.30526 -10.29163 -10.28245 -10.27895 Beta occ. eigenvalues -- -1.25646 -1.23101 -1.03891 -0.98108 -0.89770 Beta occ. eigenvalues -- -0.85364 -0.80771 -0.79969 -0.69869 -0.67589 Beta occ. eigenvalues -- -0.62443 -0.60466 -0.58747 -0.56659 -0.55987 Beta occ. eigenvalues -- -0.54042 -0.51508 -0.51330 -0.50298 -0.49058 Beta occ. eigenvalues -- -0.48398 -0.47126 -0.46385 -0.45839 -0.43613 Beta occ. eigenvalues -- -0.42184 -0.40076 -0.39219 -0.37745 -0.33526 Beta virt. eigenvalues -- -0.03832 0.02991 0.03500 0.03957 0.04093 Beta virt. eigenvalues -- 0.05086 0.05412 0.05649 0.06037 0.06826 Beta virt. eigenvalues -- 0.07580 0.07738 0.08184 0.08853 0.09539 Beta virt. eigenvalues -- 0.10083 0.10852 0.11220 0.11938 0.12047 Beta virt. eigenvalues -- 0.12243 0.12944 0.13147 0.13816 0.14083 Beta virt. eigenvalues -- 0.14260 0.14342 0.14681 0.15158 0.15309 Beta virt. eigenvalues -- 0.15696 0.16571 0.16705 0.17302 0.17806 Beta virt. eigenvalues -- 0.18169 0.18778 0.19129 0.20438 0.20838 Beta virt. eigenvalues -- 0.21504 0.21927 0.22135 0.22377 0.22724 Beta virt. eigenvalues -- 0.23184 0.23902 0.24030 0.24750 0.25050 Beta virt. eigenvalues -- 0.25432 0.25980 0.26715 0.26884 0.27036 Beta virt. eigenvalues -- 0.27816 0.28343 0.28648 0.29247 0.29594 Beta virt. eigenvalues -- 0.29785 0.30816 0.31165 0.31803 0.32424 Beta virt. eigenvalues -- 0.32649 0.33491 0.33855 0.34159 0.34578 Beta virt. eigenvalues -- 0.34688 0.35677 0.36198 0.36391 0.36832 Beta virt. eigenvalues -- 0.37440 0.37601 0.38128 0.38438 0.38957 Beta virt. eigenvalues -- 0.38973 0.39473 0.39805 0.40142 0.40483 Beta virt. eigenvalues -- 0.40998 0.41242 0.41672 0.42053 0.42345 Beta virt. eigenvalues -- 0.42470 0.42954 0.43349 0.44375 0.44660 Beta virt. eigenvalues -- 0.44808 0.45644 0.46070 0.46399 0.46697 Beta virt. eigenvalues -- 0.47099 0.48210 0.48746 0.48915 0.49216 Beta virt. eigenvalues -- 0.49530 0.49978 0.50396 0.50802 0.51349 Beta virt. eigenvalues -- 0.51461 0.52364 0.52618 0.52802 0.53385 Beta virt. eigenvalues -- 0.53942 0.54108 0.54948 0.55366 0.56005 Beta virt. eigenvalues -- 0.56304 0.56631 0.57264 0.57891 0.58224 Beta virt. eigenvalues -- 0.59082 0.59487 0.59867 0.60623 0.60858 Beta virt. eigenvalues -- 0.61831 0.62385 0.62659 0.63680 0.64068 Beta virt. eigenvalues -- 0.64388 0.64946 0.65642 0.66023 0.66844 Beta virt. eigenvalues -- 0.67721 0.68603 0.68941 0.69410 0.70550 Beta virt. eigenvalues -- 0.71562 0.72170 0.72307 0.73614 0.74120 Beta virt. eigenvalues -- 0.74625 0.75335 0.75666 0.76324 0.76925 Beta virt. eigenvalues -- 0.78192 0.78865 0.79980 0.80212 0.80374 Beta virt. eigenvalues -- 0.80915 0.81371 0.81958 0.82552 0.83684 Beta virt. eigenvalues -- 0.84014 0.84991 0.85361 0.85907 0.86066 Beta virt. eigenvalues -- 0.86677 0.87405 0.87961 0.88310 0.88972 Beta virt. eigenvalues -- 0.89316 0.89662 0.90246 0.90664 0.91287 Beta virt. eigenvalues -- 0.91290 0.92677 0.93206 0.93269 0.94122 Beta virt. eigenvalues -- 0.94491 0.95033 0.95658 0.96649 0.97216 Beta virt. eigenvalues -- 0.97443 0.98011 0.98248 0.98723 0.99456 Beta virt. eigenvalues -- 1.00185 1.00538 1.00847 1.01609 1.01956 Beta virt. eigenvalues -- 1.02663 1.03241 1.04252 1.04653 1.05264 Beta virt. eigenvalues -- 1.05815 1.06496 1.07374 1.07967 1.08328 Beta virt. eigenvalues -- 1.09303 1.09788 1.10053 1.10976 1.11490 Beta virt. eigenvalues -- 1.12505 1.12877 1.13499 1.13587 1.14394 Beta virt. eigenvalues -- 1.14920 1.15215 1.16014 1.16833 1.17562 Beta virt. eigenvalues -- 1.18139 1.19219 1.20014 1.20618 1.20973 Beta virt. eigenvalues -- 1.21446 1.22144 1.22736 1.23593 1.24296 Beta virt. eigenvalues -- 1.24423 1.25330 1.26299 1.26813 1.27895 Beta virt. eigenvalues -- 1.28516 1.29125 1.29355 1.30099 1.31951 Beta virt. eigenvalues -- 1.32430 1.33425 1.33890 1.35039 1.35386 Beta virt. eigenvalues -- 1.36043 1.36855 1.37585 1.38571 1.39295 Beta virt. eigenvalues -- 1.39576 1.40176 1.41363 1.41890 1.42126 Beta virt. eigenvalues -- 1.43729 1.43793 1.44545 1.45096 1.45559 Beta virt. eigenvalues -- 1.46497 1.46993 1.47887 1.48303 1.48393 Beta virt. eigenvalues -- 1.49169 1.50059 1.50675 1.51609 1.52629 Beta virt. eigenvalues -- 1.52977 1.53458 1.54406 1.55570 1.56041 Beta virt. eigenvalues -- 1.57122 1.57517 1.58388 1.58807 1.59236 Beta virt. eigenvalues -- 1.59690 1.60771 1.60817 1.61497 1.61562 Beta virt. eigenvalues -- 1.62085 1.62469 1.63549 1.64052 1.64407 Beta virt. eigenvalues -- 1.64865 1.65547 1.66150 1.66639 1.67392 Beta virt. eigenvalues -- 1.68299 1.68759 1.69255 1.69592 1.70500 Beta virt. eigenvalues -- 1.72163 1.72206 1.73094 1.73385 1.74579 Beta virt. eigenvalues -- 1.75450 1.75873 1.76532 1.77036 1.78118 Beta virt. eigenvalues -- 1.78970 1.79443 1.79885 1.81114 1.82184 Beta virt. eigenvalues -- 1.82723 1.82908 1.83592 1.84203 1.85763 Beta virt. eigenvalues -- 1.86140 1.87667 1.87821 1.88759 1.89239 Beta virt. eigenvalues -- 1.90617 1.91361 1.92456 1.93577 1.93924 Beta virt. eigenvalues -- 1.94452 1.96323 1.96751 1.97272 1.97940 Beta virt. eigenvalues -- 1.99346 2.00010 2.00213 2.02454 2.02733 Beta virt. eigenvalues -- 2.03308 2.03562 2.04862 2.05301 2.06976 Beta virt. eigenvalues -- 2.08385 2.09225 2.10391 2.11000 2.11867 Beta virt. eigenvalues -- 2.13219 2.13590 2.13738 2.15358 2.15520 Beta virt. eigenvalues -- 2.17439 2.17981 2.18484 2.19067 2.19732 Beta virt. eigenvalues -- 2.20312 2.21750 2.21922 2.24430 2.24845 Beta virt. eigenvalues -- 2.25197 2.26522 2.26902 2.29244 2.29716 Beta virt. eigenvalues -- 2.30568 2.31938 2.33124 2.34156 2.36094 Beta virt. eigenvalues -- 2.37034 2.38780 2.38990 2.41025 2.41568 Beta virt. eigenvalues -- 2.42751 2.43722 2.45256 2.46548 2.48127 Beta virt. eigenvalues -- 2.49084 2.51158 2.52425 2.53003 2.54072 Beta virt. eigenvalues -- 2.55125 2.57003 2.58791 2.59764 2.60623 Beta virt. eigenvalues -- 2.63577 2.64136 2.64817 2.66701 2.67497 Beta virt. eigenvalues -- 2.69517 2.70378 2.72370 2.73248 2.74383 Beta virt. eigenvalues -- 2.75315 2.77837 2.79223 2.81024 2.82878 Beta virt. eigenvalues -- 2.83644 2.85888 2.88120 2.89252 2.93708 Beta virt. eigenvalues -- 2.94636 2.95041 2.95534 2.98152 2.99941 Beta virt. eigenvalues -- 3.00746 3.01884 3.03334 3.06065 3.06916 Beta virt. eigenvalues -- 3.09449 3.10002 3.11974 3.15874 3.16543 Beta virt. eigenvalues -- 3.18647 3.19612 3.21130 3.23196 3.26375 Beta virt. eigenvalues -- 3.27257 3.28308 3.29489 3.31097 3.32248 Beta virt. eigenvalues -- 3.34038 3.34680 3.36977 3.37791 3.38472 Beta virt. eigenvalues -- 3.40284 3.40775 3.41416 3.42605 3.45018 Beta virt. eigenvalues -- 3.45522 3.46901 3.48052 3.49486 3.50149 Beta virt. eigenvalues -- 3.51617 3.52431 3.52765 3.53084 3.53993 Beta virt. eigenvalues -- 3.55665 3.55850 3.56137 3.57814 3.59146 Beta virt. eigenvalues -- 3.60030 3.62032 3.62953 3.63988 3.64246 Beta virt. eigenvalues -- 3.65728 3.67182 3.67706 3.68454 3.69638 Beta virt. eigenvalues -- 3.71104 3.72140 3.72836 3.74289 3.75068 Beta virt. eigenvalues -- 3.75513 3.76364 3.77089 3.78814 3.79520 Beta virt. eigenvalues -- 3.80064 3.81475 3.82967 3.83983 3.84389 Beta virt. eigenvalues -- 3.85233 3.87535 3.89170 3.90014 3.91925 Beta virt. eigenvalues -- 3.92281 3.93093 3.94074 3.95917 3.96226 Beta virt. eigenvalues -- 3.97517 3.99541 4.00423 4.00795 4.03136 Beta virt. eigenvalues -- 4.03382 4.04622 4.05105 4.06328 4.06991 Beta virt. eigenvalues -- 4.07813 4.08452 4.10457 4.11313 4.11964 Beta virt. eigenvalues -- 4.12764 4.15026 4.15544 4.17794 4.18352 Beta virt. eigenvalues -- 4.19843 4.20414 4.22232 4.24083 4.25248 Beta virt. eigenvalues -- 4.25586 4.26798 4.27763 4.28651 4.31153 Beta virt. eigenvalues -- 4.32715 4.33857 4.34957 4.34999 4.35841 Beta virt. eigenvalues -- 4.38630 4.40692 4.41332 4.42397 4.44580 Beta virt. eigenvalues -- 4.47820 4.48471 4.50284 4.51113 4.52698 Beta virt. eigenvalues -- 4.53524 4.54489 4.57147 4.58179 4.58351 Beta virt. eigenvalues -- 4.59621 4.60367 4.61151 4.61981 4.63557 Beta virt. eigenvalues -- 4.63806 4.64108 4.65955 4.67311 4.67669 Beta virt. eigenvalues -- 4.68180 4.69956 4.70894 4.72623 4.73748 Beta virt. eigenvalues -- 4.75678 4.77845 4.78543 4.80428 4.82070 Beta virt. eigenvalues -- 4.83813 4.85298 4.87803 4.89420 4.90199 Beta virt. eigenvalues -- 4.91907 4.94995 4.96023 4.97655 4.97841 Beta virt. eigenvalues -- 5.00952 5.01162 5.02238 5.03685 5.04752 Beta virt. eigenvalues -- 5.06686 5.07263 5.07855 5.08938 5.09955 Beta virt. eigenvalues -- 5.12190 5.12618 5.13482 5.14652 5.16906 Beta virt. eigenvalues -- 5.18469 5.19749 5.21409 5.22408 5.24693 Beta virt. eigenvalues -- 5.26364 5.26781 5.28009 5.29976 5.31171 Beta virt. eigenvalues -- 5.33442 5.33777 5.34606 5.36750 5.39077 Beta virt. eigenvalues -- 5.39961 5.41140 5.44766 5.45205 5.48111 Beta virt. eigenvalues -- 5.49350 5.50404 5.52482 5.53152 5.56188 Beta virt. eigenvalues -- 5.56296 5.58104 5.60322 5.63112 5.67126 Beta virt. eigenvalues -- 5.71927 5.72867 5.76984 5.79285 5.82598 Beta virt. eigenvalues -- 5.84396 5.86042 5.88639 5.89187 5.92264 Beta virt. eigenvalues -- 5.92770 5.93910 5.96300 5.97240 6.00172 Beta virt. eigenvalues -- 6.04093 6.08108 6.10819 6.11750 6.13372 Beta virt. eigenvalues -- 6.16477 6.19401 6.30329 6.31999 6.36051 Beta virt. eigenvalues -- 6.41257 6.42847 6.44140 6.47186 6.51210 Beta virt. eigenvalues -- 6.53591 6.56283 6.57615 6.58285 6.60825 Beta virt. eigenvalues -- 6.63362 6.65436 6.66470 6.69890 6.72549 Beta virt. eigenvalues -- 6.75304 6.75444 6.77280 6.79772 6.81086 Beta virt. eigenvalues -- 6.84599 6.88109 6.91256 6.92129 6.95484 Beta virt. eigenvalues -- 6.99987 7.02435 7.04189 7.05499 7.07639 Beta virt. eigenvalues -- 7.09637 7.12547 7.14994 7.19708 7.19870 Beta virt. eigenvalues -- 7.21252 7.25672 7.27816 7.32051 7.36901 Beta virt. eigenvalues -- 7.41465 7.49367 7.50144 7.57550 7.67103 Beta virt. eigenvalues -- 7.68447 7.74376 7.80973 7.88249 8.02692 Beta virt. eigenvalues -- 8.11497 8.26693 8.41155 8.53088 14.93724 Beta virt. eigenvalues -- 15.31278 15.63755 16.07919 17.44141 17.85612 Beta virt. eigenvalues -- 18.20458 18.92379 19.22227 19.70513 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.947755 0.418624 0.423569 0.470732 -0.554829 -0.120523 2 H 0.418624 0.383672 -0.033927 0.006762 -0.010497 -0.020318 3 H 0.423569 -0.033927 0.407934 0.000616 -0.075809 -0.042819 4 H 0.470732 0.006762 0.000616 0.383201 -0.071934 0.007461 5 C -0.554829 -0.010497 -0.075809 -0.071934 6.343719 -0.436625 6 C -0.120523 -0.020318 -0.042819 0.007461 -0.436625 6.930952 7 H 0.021361 0.002174 0.000212 0.001738 0.019837 0.444630 8 H -0.053548 -0.009170 -0.012807 -0.002847 -0.052694 0.321096 9 C -0.065513 0.006305 -0.010160 0.002630 0.266882 -0.444923 10 H 0.012566 0.001203 -0.001163 0.001077 -0.003356 -0.019196 11 C -0.008398 0.001235 -0.000910 -0.000860 -0.015542 0.027385 12 H -0.003586 0.000013 -0.000193 -0.000147 -0.004078 -0.010530 13 H -0.000481 -0.000117 0.000034 -0.000050 -0.008302 0.012441 14 H 0.000694 0.000142 0.000249 -0.000078 0.009161 -0.028311 15 C -0.167028 -0.032327 0.010528 -0.044983 -0.702530 0.091642 16 H 0.030831 0.001442 0.001868 -0.000463 -0.071009 -0.082584 17 H -0.030008 -0.005882 0.000049 -0.001612 -0.002096 0.007307 18 H -0.037327 -0.007883 0.001805 -0.015242 -0.113590 0.020242 19 O 0.052917 -0.000553 0.014973 0.014500 -0.406993 0.047670 20 O 0.005959 -0.001092 0.002664 -0.003060 -0.017453 0.027743 21 H -0.001240 0.000277 -0.000623 -0.000280 0.005042 -0.001429 22 O 0.003916 -0.000696 0.000617 -0.001396 -0.026104 0.097583 23 O -0.002314 0.000010 -0.000570 -0.000232 0.002402 0.011935 7 8 9 10 11 12 1 C 0.021361 -0.053548 -0.065513 0.012566 -0.008398 -0.003586 2 H 0.002174 -0.009170 0.006305 0.001203 0.001235 0.000013 3 H 0.000212 -0.012807 -0.010160 -0.001163 -0.000910 -0.000193 4 H 0.001738 -0.002847 0.002630 0.001077 -0.000860 -0.000147 5 C 0.019837 -0.052694 0.266882 -0.003356 -0.015542 -0.004078 6 C 0.444630 0.321096 -0.444923 -0.019196 0.027385 -0.010530 7 H 0.462940 -0.061736 -0.023037 -0.002919 0.001323 -0.007346 8 H -0.061736 0.524563 0.030844 0.010107 -0.043512 -0.004243 9 C -0.023037 0.030844 6.577392 0.122151 -0.846047 0.000292 10 H -0.002919 0.010107 0.122151 0.493712 -0.033107 -0.016905 11 C 0.001323 -0.043512 -0.846047 -0.033107 6.783157 0.412819 12 H -0.007346 -0.004243 0.000292 -0.016905 0.412819 0.376750 13 H 0.003274 -0.005195 -0.076265 -0.016221 0.427333 0.009972 14 H -0.008429 0.004734 -0.032094 0.008125 0.414039 0.006890 15 C -0.084810 0.067519 -0.086992 -0.022266 -0.011735 0.002636 16 H -0.019469 0.004110 0.002850 0.006213 -0.000586 -0.000444 17 H 0.000284 -0.003012 -0.004110 -0.006451 0.003122 0.000686 18 H -0.002488 0.006412 -0.009333 0.000764 0.000609 -0.000011 19 O 0.006649 -0.009750 0.073845 -0.030070 0.009356 0.003224 20 O -0.006283 0.000542 -0.240660 -0.029231 0.003990 -0.010783 21 H 0.001579 -0.000946 0.010696 0.012548 -0.012456 -0.000871 22 O -0.015338 0.011049 -0.261681 -0.023170 0.041520 -0.005817 23 O 0.001725 -0.007494 -0.226694 0.014280 0.057286 0.001333 13 14 15 16 17 18 1 C -0.000481 0.000694 -0.167028 0.030831 -0.030008 -0.037327 2 H -0.000117 0.000142 -0.032327 0.001442 -0.005882 -0.007883 3 H 0.000034 0.000249 0.010528 0.001868 0.000049 0.001805 4 H -0.000050 -0.000078 -0.044983 -0.000463 -0.001612 -0.015242 5 C -0.008302 0.009161 -0.702530 -0.071009 -0.002096 -0.113590 6 C 0.012441 -0.028311 0.091642 -0.082584 0.007307 0.020242 7 H 0.003274 -0.008429 -0.084810 -0.019469 0.000284 -0.002488 8 H -0.005195 0.004734 0.067519 0.004110 -0.003012 0.006412 9 C -0.076265 -0.032094 -0.086992 0.002850 -0.004110 -0.009333 10 H -0.016221 0.008125 -0.022266 0.006213 -0.006451 0.000764 11 C 0.427333 0.414039 -0.011735 -0.000586 0.003122 0.000609 12 H 0.009972 0.006890 0.002636 -0.000444 0.000686 -0.000011 13 H 0.373671 -0.013754 0.000899 -0.000239 0.000117 0.000043 14 H -0.013754 0.377415 -0.000148 0.000315 0.000023 0.000075 15 C 0.000899 -0.000148 7.083059 0.401007 0.395925 0.544524 16 H -0.000239 0.000315 0.401007 0.378675 -0.022910 0.002764 17 H 0.000117 0.000023 0.395925 -0.022910 0.376599 0.007031 18 H 0.000043 0.000075 0.544524 0.002764 0.007031 0.400881 19 O 0.002869 -0.000844 0.046840 0.014774 -0.009202 -0.007337 20 O -0.001408 0.001104 -0.017535 -0.001513 -0.001672 0.005732 21 H -0.004359 0.000560 -0.002557 -0.000099 -0.000072 -0.000177 22 O 0.005532 -0.007426 0.011939 0.002541 0.000845 0.000794 23 O 0.000400 -0.004768 -0.002170 -0.000506 0.000079 -0.000022 19 20 21 22 23 1 C 0.052917 0.005959 -0.001240 0.003916 -0.002314 2 H -0.000553 -0.001092 0.000277 -0.000696 0.000010 3 H 0.014973 0.002664 -0.000623 0.000617 -0.000570 4 H 0.014500 -0.003060 -0.000280 -0.001396 -0.000232 5 C -0.406993 -0.017453 0.005042 -0.026104 0.002402 6 C 0.047670 0.027743 -0.001429 0.097583 0.011935 7 H 0.006649 -0.006283 0.001579 -0.015338 0.001725 8 H -0.009750 0.000542 -0.000946 0.011049 -0.007494 9 C 0.073845 -0.240660 0.010696 -0.261681 -0.226694 10 H -0.030070 -0.029231 0.012548 -0.023170 0.014280 11 C 0.009356 0.003990 -0.012456 0.041520 0.057286 12 H 0.003224 -0.010783 -0.000871 -0.005817 0.001333 13 H 0.002869 -0.001408 -0.004359 0.005532 0.000400 14 H -0.000844 0.001104 0.000560 -0.007426 -0.004768 15 C 0.046840 -0.017535 -0.002557 0.011939 -0.002170 16 H 0.014774 -0.001513 -0.000099 0.002541 -0.000506 17 H -0.009202 -0.001672 -0.000072 0.000845 0.000079 18 H -0.007337 0.005732 -0.000177 0.000794 -0.000022 19 O 9.037182 -0.291188 0.012853 -0.021731 0.007700 20 O -0.291188 9.146358 0.003031 0.035731 -0.005566 21 H 0.012853 0.003031 0.551428 0.031086 0.198606 22 O -0.021731 0.035731 0.031086 8.846922 -0.170546 23 O 0.007700 -0.005566 0.198606 -0.170546 8.478811 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.040910 -0.005522 0.004443 -0.003807 -0.050526 -0.011395 2 H -0.005522 0.000695 -0.000887 0.001478 0.006765 -0.000326 3 H 0.004443 -0.000887 0.001838 -0.001169 -0.008008 -0.000525 4 H -0.003807 0.001478 -0.001169 -0.000867 0.005146 0.001051 5 C -0.050526 0.006765 -0.008008 0.005146 0.116822 0.016563 6 C -0.011395 -0.000326 -0.000525 0.001051 0.016563 0.002638 7 H -0.002024 -0.000220 -0.000185 0.000193 0.000954 0.003146 8 H 0.001074 0.000152 -0.000512 -0.000099 -0.003618 -0.000517 9 C -0.015265 -0.000440 -0.001704 -0.000090 0.007200 -0.044885 10 H 0.004396 -0.000042 0.000473 -0.000369 -0.013679 -0.002013 11 C 0.002426 -0.000037 0.000385 -0.000093 -0.000172 0.006999 12 H -0.000026 0.000017 0.000002 -0.000012 0.000653 0.001720 13 H -0.000099 -0.000013 0.000012 -0.000013 0.000931 0.000093 14 H 0.000065 -0.000021 0.000019 0.000001 -0.000385 0.000948 15 C 0.006035 -0.000930 0.001493 -0.000683 -0.021027 0.007050 16 H 0.002494 0.000075 0.000172 -0.000153 -0.008343 -0.000827 17 H -0.001654 -0.000078 -0.000009 0.000293 0.004233 0.000590 18 H 0.005274 -0.000462 0.000504 -0.001111 -0.020260 -0.000379 19 O 0.001740 -0.000140 -0.001211 -0.000714 -0.002432 -0.014444 20 O 0.010543 -0.000642 0.001988 0.000120 -0.004464 0.020319 21 H -0.000992 -0.000015 -0.000154 -0.000026 0.001516 0.000587 22 O 0.005550 -0.000297 0.000878 -0.000179 -0.005233 0.011011 23 O 0.001762 0.000008 0.000297 0.000038 -0.001978 -0.002746 7 8 9 10 11 12 1 C -0.002024 0.001074 -0.015265 0.004396 0.002426 -0.000026 2 H -0.000220 0.000152 -0.000440 -0.000042 -0.000037 0.000017 3 H -0.000185 -0.000512 -0.001704 0.000473 0.000385 0.000002 4 H 0.000193 -0.000099 -0.000090 -0.000369 -0.000093 -0.000012 5 C 0.000954 -0.003618 0.007200 -0.013679 -0.000172 0.000653 6 C 0.003146 -0.000517 -0.044885 -0.002013 0.006999 0.001720 7 H -0.001995 0.000201 0.000992 0.002590 -0.002464 -0.000163 8 H 0.000201 0.004696 -0.002722 0.001311 0.004389 -0.000017 9 C 0.000992 -0.002722 0.783406 -0.019723 0.002217 -0.001325 10 H 0.002590 0.001311 -0.019723 -0.090154 0.010057 0.001367 11 C -0.002464 0.004389 0.002217 0.010057 -0.002440 -0.003722 12 H -0.000163 -0.000017 -0.001325 0.001367 -0.003722 0.000965 13 H -0.000098 0.000023 0.004199 0.000604 -0.003327 0.001968 14 H -0.000555 0.000407 -0.005795 -0.000112 0.010648 0.000525 15 C 0.003294 -0.000984 -0.016410 0.001460 0.000790 -0.000137 16 H 0.000353 0.000030 -0.003644 0.000706 0.000764 -0.000079 17 H 0.000184 -0.000096 0.000771 -0.000197 -0.000331 -0.000048 18 H 0.000226 0.000056 -0.002222 0.000838 0.000315 -0.000007 19 O 0.000375 -0.002397 0.071975 -0.007622 -0.001968 0.000327 20 O -0.001938 0.003053 -0.180732 -0.022449 0.003796 -0.001183 21 H 0.000002 -0.000022 0.008622 -0.000457 -0.000952 0.000079 22 O 0.000039 0.001350 -0.052716 0.007244 -0.005585 -0.000295 23 O -0.000420 0.000450 -0.015897 0.003628 0.003403 0.000137 13 14 15 16 17 18 1 C -0.000099 0.000065 0.006035 0.002494 -0.001654 0.005274 2 H -0.000013 -0.000021 -0.000930 0.000075 -0.000078 -0.000462 3 H 0.000012 0.000019 0.001493 0.000172 -0.000009 0.000504 4 H -0.000013 0.000001 -0.000683 -0.000153 0.000293 -0.001111 5 C 0.000931 -0.000385 -0.021027 -0.008343 0.004233 -0.020260 6 C 0.000093 0.000948 0.007050 -0.000827 0.000590 -0.000379 7 H -0.000098 -0.000555 0.003294 0.000353 0.000184 0.000226 8 H 0.000023 0.000407 -0.000984 0.000030 -0.000096 0.000056 9 C 0.004199 -0.005795 -0.016410 -0.003644 0.000771 -0.002222 10 H 0.000604 -0.000112 0.001460 0.000706 -0.000197 0.000838 11 C -0.003327 0.010648 0.000790 0.000764 -0.000331 0.000315 12 H 0.001968 0.000525 -0.000137 -0.000079 -0.000048 -0.000007 13 H 0.000556 -0.000411 0.000186 0.000036 0.000004 0.000031 14 H -0.000411 0.007291 0.000034 0.000068 -0.000016 -0.000004 15 C 0.000186 0.000034 0.010031 0.000657 -0.001281 0.006570 16 H 0.000036 0.000068 0.000657 0.003763 -0.000608 0.001671 17 H 0.000004 -0.000016 -0.001281 -0.000608 -0.000197 -0.001359 18 H 0.000031 -0.000004 0.006570 0.001671 -0.001359 0.008124 19 O 0.000150 -0.000419 -0.009745 0.000507 -0.000496 0.003456 20 O -0.001361 0.001120 0.012913 0.000113 0.000437 -0.000749 21 H 0.000142 -0.000153 -0.000041 -0.000011 -0.000003 0.000004 22 O -0.000380 0.000381 0.001227 0.000275 -0.000163 0.000366 23 O -0.000262 0.000173 0.000042 -0.000006 0.000004 -0.000004 19 20 21 22 23 1 C 0.001740 0.010543 -0.000992 0.005550 0.001762 2 H -0.000140 -0.000642 -0.000015 -0.000297 0.000008 3 H -0.001211 0.001988 -0.000154 0.000878 0.000297 4 H -0.000714 0.000120 -0.000026 -0.000179 0.000038 5 C -0.002432 -0.004464 0.001516 -0.005233 -0.001978 6 C -0.014444 0.020319 0.000587 0.011011 -0.002746 7 H 0.000375 -0.001938 0.000002 0.000039 -0.000420 8 H -0.002397 0.003053 -0.000022 0.001350 0.000450 9 C 0.071975 -0.180732 0.008622 -0.052716 -0.015897 10 H -0.007622 -0.022449 -0.000457 0.007244 0.003628 11 C -0.001968 0.003796 -0.000952 -0.005585 0.003403 12 H 0.000327 -0.001183 0.000079 -0.000295 0.000137 13 H 0.000150 -0.001361 0.000142 -0.000380 -0.000262 14 H -0.000419 0.001120 -0.000153 0.000381 0.000173 15 C -0.009745 0.012913 -0.000041 0.001227 0.000042 16 H 0.000507 0.000113 -0.000011 0.000275 -0.000006 17 H -0.000496 0.000437 -0.000003 -0.000163 0.000004 18 H 0.003456 -0.000749 0.000004 0.000366 -0.000004 19 O 0.115733 -0.066258 0.002226 -0.013956 -0.003219 20 O -0.066258 0.607478 -0.005907 0.018373 0.004915 21 H 0.002226 -0.005907 0.003229 -0.000916 -0.001895 22 O -0.013956 0.018373 -0.000916 0.119391 -0.009902 23 O -0.003219 0.004915 -0.001895 -0.009902 0.017886 Mulliken charges and spin densities: 1 2 1 C -1.344128 -0.004598 2 H 0.300604 -0.000881 3 H 0.313865 -0.001859 4 H 0.254466 -0.001064 5 C 1.926400 0.020658 6 C -0.840833 -0.005343 7 H 0.264128 0.002488 8 H 0.285977 0.006208 9 C 1.233622 0.515811 10 H 0.521310 -0.122146 11 C -1.210021 0.025097 12 H 0.250340 0.000746 13 H 0.289804 0.002970 14 H 0.272324 0.013809 15 C -1.481436 0.000544 16 H 0.352433 -0.001988 17 H 0.294959 -0.000021 18 H 0.201733 0.000879 19 O -0.567685 0.071467 20 O -0.605409 0.399484 21 H 0.197404 0.004862 22 O -0.556172 0.076460 23 O -0.353685 -0.003586 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.475193 -0.008402 5 C 1.926400 0.020658 6 C -0.290727 0.003353 9 C 1.233622 0.515811 11 C -0.397554 0.042623 15 C -0.632311 -0.000585 19 O -0.567685 0.071467 20 O -0.084099 0.277338 22 O -0.556172 0.076460 23 O -0.156281 0.001277 APT charges: 1 1 C 0.006416 2 H 0.000670 3 H 0.008351 4 H 0.003057 5 C 0.449888 6 C -0.126664 7 H -0.000594 8 H 0.020663 9 C 0.646517 10 H -0.185173 11 C -0.040299 12 H 0.016782 13 H 0.030884 14 H -0.034344 15 C -0.013954 16 H 0.012086 17 H -0.003883 18 H -0.004231 19 O -0.398715 20 O -0.006647 21 H 0.235124 22 O -0.373166 23 O -0.242768 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.018493 5 C 0.449888 6 C -0.106594 9 C 0.646517 11 C -0.026977 15 C -0.009982 19 O -0.398715 20 O -0.191820 22 O -0.373166 23 O -0.007644 Electronic spatial extent (au): = 1550.9944 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.8001 Y= 1.8633 Z= -1.4593 Tot= 2.4983 Quadrupole moment (field-independent basis, Debye-Ang): XX= -61.2264 YY= -58.7676 ZZ= -64.1958 XY= 1.2231 XZ= 4.5969 YZ= -1.5894 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1702 YY= 2.6290 ZZ= -2.7992 XY= 1.2231 XZ= 4.5969 YZ= -1.5894 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.4303 YYY= -12.9664 ZZZ= -2.3922 XYY= 8.3291 XXY= 1.0208 XXZ= 7.3510 XZZ= 6.3474 YZZ= -2.5768 YYZ= 6.2794 XYZ= -6.1933 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1224.9151 YYYY= -422.2065 ZZZZ= -361.0522 XXXY= 11.9979 XXXZ= 4.8441 YYYX= -22.0863 YYYZ= -8.5420 ZZZX= 0.6280 ZZZY= -4.7732 XXYY= -268.6569 XXZZ= -251.8594 YYZZ= -127.1370 XXYZ= -15.4062 YYXZ= 10.4532 ZZXY= -8.6921 N-N= 6.209853230518D+02 E-N=-2.499946735266D+03 KE= 5.340612712588D+02 Exact polarizability: 120.507 3.821 92.378 -4.089 -2.933 92.409 Approx polarizability: 112.140 2.693 101.502 -2.485 -3.888 109.650 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.00150 -1.68260 -0.60039 -0.56126 2 H(1) -0.00021 -0.92963 -0.33171 -0.31009 3 H(1) -0.00002 -0.08691 -0.03101 -0.02899 4 H(1) -0.00003 -0.13679 -0.04881 -0.04563 5 C(13) -0.00081 -0.91475 -0.32641 -0.30513 6 C(13) -0.00025 -0.28104 -0.10028 -0.09374 7 H(1) 0.00000 0.00984 0.00351 0.00328 8 H(1) 0.01078 48.17407 17.18970 16.06914 9 C(13) 0.08659 97.33971 34.73323 32.46903 10 H(1) -0.01824 -81.54851 -29.09854 -27.20166 11 C(13) 0.01438 16.17001 5.76986 5.39373 12 H(1) 0.00075 3.36654 1.20126 1.12296 13 H(1) 0.00159 7.12914 2.54385 2.37802 14 H(1) 0.01297 57.98478 20.69041 19.34164 15 C(13) 0.00172 1.93526 0.69055 0.64553 16 H(1) -0.00011 -0.46966 -0.16759 -0.15666 17 H(1) -0.00021 -0.94479 -0.33712 -0.31515 18 H(1) 0.00014 0.61989 0.22119 0.20677 19 O(17) 0.01770 -10.73014 -3.82878 -3.57919 20 O(17) 0.04231 -25.64604 -9.15114 -8.55460 21 H(1) 0.00127 5.65689 2.01852 1.88693 22 O(17) 0.01488 -9.02024 -3.21864 -3.00883 23 O(17) 0.02946 -17.86095 -6.37323 -5.95777 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.001535 -0.002322 0.000787 2 Atom 0.001278 -0.002010 0.000732 3 Atom -0.000571 -0.000713 0.001284 4 Atom 0.001609 -0.001263 -0.000346 5 Atom 0.007800 -0.009678 0.001878 6 Atom -0.006697 -0.006132 0.012830 7 Atom -0.000038 0.001648 -0.001610 8 Atom -0.001406 -0.003948 0.005354 9 Atom -0.263893 -0.270688 0.534581 10 Atom -0.004362 -0.088855 0.093217 11 Atom 0.008548 0.011497 -0.020045 12 Atom -0.005951 0.011474 -0.005522 13 Atom 0.011568 -0.005741 -0.005827 14 Atom -0.001520 -0.000266 0.001786 15 Atom 0.004598 -0.000555 -0.004042 16 Atom 0.003182 0.000577 -0.003758 17 Atom 0.001977 -0.000877 -0.001100 18 Atom 0.004835 -0.002279 -0.002557 19 Atom 0.247744 -0.222571 -0.025173 20 Atom 0.538370 -0.796577 0.258207 21 Atom -0.000108 0.003558 -0.003450 22 Atom 0.145373 -0.250380 0.105007 23 Atom -0.024893 0.015076 0.009817 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.001913 0.002536 0.000434 2 Atom 0.000834 0.002397 0.000463 3 Atom 0.002601 0.002332 0.002715 4 Atom 0.002113 0.002391 0.001276 5 Atom 0.014813 -0.009568 -0.014085 6 Atom -0.001493 0.003514 -0.016241 7 Atom -0.006922 0.003022 -0.005491 8 Atom -0.001710 0.005689 -0.000540 9 Atom 0.046073 -0.194991 -0.203387 10 Atom 0.050881 -0.132664 -0.059578 11 Atom 0.034247 -0.012518 -0.012819 12 Atom 0.006424 -0.000181 0.003113 13 Atom 0.006483 0.002816 0.000569 14 Atom 0.006220 -0.003204 -0.003543 15 Atom -0.008706 -0.000965 0.002016 16 Atom -0.006071 0.000398 -0.000645 17 Atom -0.002493 0.001463 -0.001303 18 Atom -0.001194 0.000581 -0.000353 19 Atom 0.052118 -0.306993 -0.076503 20 Atom 0.433079 -1.322123 -0.384400 21 Atom -0.007260 0.000699 -0.003298 22 Atom 0.054171 -0.360458 -0.052310 23 Atom -0.014942 0.010656 -0.024003 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0032 -0.432 -0.154 -0.144 -0.4527 0.8708 0.1920 1 C(13) Bbb -0.0010 -0.131 -0.047 -0.044 -0.4698 -0.4159 0.7787 Bcc 0.0042 0.563 0.201 0.188 0.7579 0.2623 0.5973 Baa -0.0022 -1.183 -0.422 -0.395 -0.2828 0.9559 0.0798 2 H(1) Bbb -0.0014 -0.723 -0.258 -0.241 -0.6097 -0.2433 0.7543 Bcc 0.0036 1.906 0.680 0.636 0.7405 0.1646 0.6516 Baa -0.0033 -1.756 -0.627 -0.586 -0.6156 0.7745 -0.1458 3 H(1) Bbb -0.0019 -1.023 -0.365 -0.341 -0.5992 -0.3399 0.7249 Bcc 0.0052 2.779 0.991 0.927 0.5119 0.5336 0.6733 Baa -0.0024 -1.271 -0.454 -0.424 -0.4608 0.8874 -0.0151 4 H(1) Bbb -0.0019 -1.027 -0.366 -0.342 -0.4528 -0.2204 0.8640 Bcc 0.0043 2.298 0.820 0.766 0.7633 0.4049 0.5033 Baa -0.0214 -2.874 -1.026 -0.959 -0.3087 0.8648 0.3961 5 C(13) Bbb -0.0049 -0.661 -0.236 -0.220 0.6689 -0.0987 0.7368 Bcc 0.0263 3.535 1.261 1.179 0.6762 0.4924 -0.5480 Baa -0.0155 -2.078 -0.741 -0.693 -0.0541 0.8632 0.5019 6 C(13) Bbb -0.0072 -0.961 -0.343 -0.321 0.9903 0.1109 -0.0840 Bcc 0.0226 3.039 1.084 1.014 0.1282 -0.4925 0.8608 Baa -0.0069 -3.665 -1.308 -1.223 0.5322 0.7198 0.4457 7 H(1) Bbb -0.0039 -2.105 -0.751 -0.702 -0.6292 -0.0159 0.7770 Bcc 0.0108 5.770 2.059 1.925 -0.5664 0.6940 -0.4445 Baa -0.0056 -2.993 -1.068 -0.998 0.7086 0.6199 -0.3371 8 H(1) Bbb -0.0031 -1.664 -0.594 -0.555 -0.4978 0.7778 0.3838 Bcc 0.0087 4.657 1.662 1.553 0.5001 -0.1041 0.8597 Baa -0.3192 -42.828 -15.282 -14.286 0.0344 0.9704 0.2390 9 C(13) Bbb -0.3089 -41.450 -14.790 -13.826 0.9751 -0.0850 0.2049 Bcc 0.6280 84.277 30.072 28.112 -0.2192 -0.2260 0.9491 Baa -0.1129 -60.223 -21.489 -20.088 -0.4759 0.8779 -0.0526 10 H(1) Bbb -0.0935 -49.895 -17.804 -16.643 0.6794 0.4050 0.6119 Bcc 0.2064 110.118 39.293 36.731 -0.5585 -0.2555 0.7892 Baa -0.0248 -3.322 -1.185 -1.108 0.3950 -0.0488 0.9174 11 C(13) Bbb -0.0242 -3.247 -1.159 -1.083 -0.6286 0.7139 0.3086 Bcc 0.0490 6.569 2.344 2.191 0.6700 0.6986 -0.2513 Baa -0.0086 -4.565 -1.629 -1.523 0.8551 -0.3356 0.3952 12 H(1) Bbb -0.0055 -2.914 -1.040 -0.972 -0.4217 -0.0067 0.9067 Bcc 0.0140 7.479 2.669 2.495 0.3017 0.9420 0.1473 Baa -0.0080 -4.252 -1.517 -1.418 -0.3340 0.9224 0.1941 13 H(1) Bbb -0.0062 -3.289 -1.174 -1.097 -0.0702 -0.2297 0.9707 Bcc 0.0141 7.541 2.691 2.515 0.9399 0.3106 0.1415 Baa -0.0071 -3.812 -1.360 -1.271 0.7417 -0.6707 0.0001 14 H(1) Bbb -0.0015 -0.815 -0.291 -0.272 0.3822 0.4228 0.8217 Bcc 0.0087 4.627 1.651 1.543 0.5511 0.6094 -0.5700 Baa -0.0074 -0.993 -0.354 -0.331 0.5412 0.7805 -0.3130 15 C(13) Bbb -0.0040 -0.531 -0.189 -0.177 0.2875 0.1780 0.9411 Bcc 0.0114 1.524 0.544 0.508 0.7902 -0.5993 -0.1280 Baa -0.0044 -2.364 -0.843 -0.789 0.5674 0.7357 0.3699 16 H(1) Bbb -0.0037 -1.975 -0.705 -0.659 -0.2766 -0.2528 0.9271 Bcc 0.0081 4.339 1.548 1.447 0.7756 -0.6284 0.0600 Baa -0.0025 -1.343 -0.479 -0.448 0.3226 0.8388 0.4386 17 H(1) Bbb -0.0016 -0.861 -0.307 -0.287 -0.5045 -0.2397 0.8295 Bcc 0.0041 2.204 0.786 0.735 0.8009 -0.4888 0.3458 Baa -0.0028 -1.496 -0.534 -0.499 0.0356 0.6118 0.7903 18 H(1) Bbb -0.0023 -1.216 -0.434 -0.406 0.1795 0.7740 -0.6072 Bcc 0.0051 2.712 0.968 0.905 0.9831 -0.1634 0.0823 Baa -0.2647 19.155 6.835 6.389 0.2867 0.7431 0.6047 19 O(17) Bbb -0.1933 13.984 4.990 4.665 -0.4813 0.6575 -0.5798 Bcc 0.4580 -33.139 -11.825 -11.054 0.8284 0.1248 -0.5461 Baa -0.9327 67.491 24.083 22.513 0.6804 -0.3569 0.6401 20 O(17) Bbb -0.9216 66.685 23.795 22.244 0.0966 0.9094 0.4045 Bcc 1.8543 -134.176 -47.877 -44.756 0.7265 0.2134 -0.6532 Baa -0.0066 -3.525 -1.258 -1.176 0.6233 0.6057 0.4946 21 H(1) Bbb -0.0033 -1.761 -0.628 -0.587 -0.5220 -0.1487 0.8399 Bcc 0.0099 5.286 1.886 1.763 -0.5822 0.7817 -0.2235 Baa -0.2580 18.671 6.662 6.228 -0.0488 0.9943 0.0948 22 O(17) Bbb -0.2358 17.063 6.088 5.691 0.6893 -0.0352 0.7236 Bcc 0.4938 -35.733 -12.751 -11.919 0.7228 0.1007 -0.6836 Baa -0.0301 2.178 0.777 0.727 0.9591 0.2662 -0.0959 23 O(17) Bbb -0.0115 0.832 0.297 0.277 -0.0998 0.6355 0.7656 Bcc 0.0416 -3.010 -1.074 -1.004 -0.2648 0.7248 -0.6361 --------------------------------------------------------------------------------- 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 ----1794.8799 -13.1137 -6.9031 -0.0003 0.0007 0.0007 Low frequencies --- 6.3822 18.9437 79.3815 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 101.9087470 72.2070855 11.0214470 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 -- -1794.8797 17.6799 79.3718 Red. masses -- 1.1228 3.3403 5.2192 Frc consts -- 2.1312 0.0006 0.0194 IR Inten -- 928.1493 1.1534 7.4109 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.21 -0.07 -0.02 0.04 0.03 -0.05 2 1 0.00 0.00 0.00 0.17 -0.12 -0.03 -0.03 0.07 0.01 3 1 0.00 0.00 0.00 0.33 0.05 0.01 0.05 0.10 -0.13 4 1 0.00 0.00 0.00 0.28 -0.19 -0.06 0.09 -0.03 -0.05 5 6 0.00 0.00 0.01 0.02 0.00 0.02 0.05 -0.01 -0.01 6 6 0.00 0.00 0.01 -0.01 0.12 0.12 -0.02 0.09 -0.02 7 1 0.01 0.00 0.00 0.00 0.10 0.34 -0.06 0.07 0.02 8 1 0.01 0.00 0.00 -0.07 0.33 0.08 -0.05 0.13 -0.03 9 6 0.02 0.00 -0.07 0.01 0.01 0.02 0.00 0.10 -0.07 10 1 -0.62 -0.27 0.73 0.04 0.03 0.04 0.03 0.11 -0.05 11 6 0.00 0.00 0.01 0.08 -0.05 -0.01 0.04 0.05 -0.14 12 1 0.00 0.00 0.00 0.17 -0.05 0.04 0.11 0.09 -0.16 13 1 0.01 0.00 0.00 0.08 -0.13 -0.08 0.04 0.02 -0.17 14 1 -0.01 -0.01 0.00 0.03 -0.04 -0.02 0.01 0.00 -0.16 15 6 0.00 0.00 0.00 -0.12 -0.10 -0.08 0.03 -0.10 0.12 16 1 0.00 0.00 0.00 -0.26 -0.10 -0.01 0.05 -0.13 0.13 17 1 0.00 0.00 0.00 -0.07 -0.10 -0.10 -0.05 -0.07 0.18 18 1 0.00 0.00 0.00 -0.13 -0.18 -0.21 0.09 -0.17 0.13 19 8 -0.02 -0.01 -0.02 0.01 0.06 0.08 0.14 -0.05 -0.09 20 8 0.04 0.03 0.00 0.00 0.12 0.04 0.11 -0.07 -0.05 21 1 0.00 0.00 0.00 -0.07 -0.10 -0.12 -0.53 0.14 0.26 22 8 0.00 0.01 0.01 -0.10 0.00 -0.04 -0.05 0.05 0.01 23 8 0.00 0.00 0.00 -0.08 -0.09 -0.12 -0.29 -0.07 0.27 4 5 6 A A A Frequencies -- 144.7915 188.5840 230.5534 Red. masses -- 3.3198 1.1481 1.3830 Frc consts -- 0.0410 0.0241 0.0433 IR Inten -- 3.8169 0.4010 2.1223 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.10 0.10 0.00 -0.01 0.01 0.00 0.00 -0.02 2 1 -0.02 -0.17 0.05 -0.01 -0.02 0.01 0.29 0.01 -0.17 3 1 -0.03 -0.14 0.14 -0.01 -0.02 0.01 -0.05 -0.20 0.21 4 1 -0.01 -0.05 0.17 0.00 -0.01 0.03 -0.22 0.21 -0.12 5 6 0.02 -0.02 0.00 0.01 -0.01 -0.01 0.02 -0.01 -0.02 6 6 0.01 -0.05 -0.08 0.00 0.01 -0.03 0.01 0.00 -0.03 7 1 -0.02 -0.04 -0.18 -0.03 0.01 -0.06 -0.02 0.00 -0.10 8 1 0.01 -0.15 -0.06 0.00 -0.03 -0.02 0.07 -0.07 -0.01 9 6 0.00 0.01 -0.05 -0.01 0.02 0.00 -0.01 0.03 0.03 10 1 0.05 -0.04 -0.08 -0.02 0.04 0.00 -0.03 0.06 0.04 11 6 -0.06 0.07 0.22 0.03 -0.02 0.05 0.02 -0.01 0.02 12 1 -0.14 -0.08 0.41 -0.16 0.18 -0.41 0.11 -0.06 0.17 13 1 -0.07 0.00 0.18 -0.19 0.12 0.55 0.06 -0.09 -0.13 14 1 -0.03 0.33 0.30 0.47 -0.40 0.05 -0.10 0.11 0.03 15 6 0.04 0.03 -0.05 0.01 -0.02 0.02 0.03 -0.03 0.04 16 1 0.07 0.12 -0.13 0.03 0.02 -0.02 0.13 0.24 -0.23 17 1 0.01 -0.05 -0.10 -0.04 -0.05 0.02 -0.29 -0.30 -0.03 18 1 0.06 0.08 0.05 0.05 -0.03 0.08 0.25 -0.07 0.41 19 8 0.02 0.03 0.04 0.03 0.00 -0.01 0.05 -0.01 -0.03 20 8 0.05 0.07 -0.01 -0.01 0.02 0.00 -0.05 0.04 0.01 21 1 -0.33 -0.13 -0.16 0.00 -0.03 -0.05 0.05 0.00 0.00 22 8 0.09 0.08 -0.17 -0.04 0.01 0.00 -0.07 0.00 0.05 23 8 -0.13 -0.12 0.00 -0.02 0.00 -0.03 -0.01 -0.01 -0.05 7 8 9 A A A Frequencies -- 246.1204 260.1029 271.8883 Red. masses -- 1.8532 3.0778 1.6773 Frc consts -- 0.0661 0.1227 0.0731 IR Inten -- 3.4980 5.9306 4.3029 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.01 0.02 -0.05 0.10 -0.06 -0.02 -0.02 0.05 2 1 0.48 -0.04 -0.23 0.24 0.20 -0.15 -0.24 -0.06 0.13 3 1 0.03 -0.26 0.39 -0.10 -0.05 0.09 0.01 0.10 -0.09 4 1 -0.25 0.26 -0.15 -0.28 0.26 -0.24 0.14 -0.14 0.16 5 6 0.00 0.01 0.03 -0.05 0.01 0.03 -0.02 0.03 0.00 6 6 0.00 0.01 0.05 -0.01 -0.01 0.06 -0.02 0.05 0.01 7 1 0.00 0.00 0.07 0.05 -0.01 0.18 0.01 0.04 0.09 8 1 -0.01 0.03 0.05 -0.11 0.11 0.03 -0.07 0.12 -0.01 9 6 0.01 0.01 0.01 0.05 -0.07 -0.06 0.00 -0.01 -0.04 10 1 0.01 -0.07 0.03 0.06 -0.08 -0.06 0.03 -0.03 -0.06 11 6 -0.04 0.05 -0.07 0.01 -0.03 -0.03 0.07 -0.08 0.04 12 1 -0.11 0.13 -0.24 -0.06 0.00 -0.13 0.14 -0.08 0.09 13 1 -0.04 0.18 0.04 -0.03 0.03 0.09 0.03 -0.19 0.03 14 1 0.01 -0.11 -0.11 0.10 -0.11 -0.03 0.12 -0.03 0.06 15 6 -0.01 0.07 -0.08 -0.13 -0.11 0.09 -0.07 0.02 -0.06 16 1 -0.02 0.18 -0.16 -0.17 -0.01 0.04 -0.06 0.36 -0.33 17 1 0.02 -0.02 -0.17 -0.34 -0.21 0.11 -0.34 -0.31 -0.20 18 1 -0.02 0.14 -0.02 0.02 -0.26 0.20 0.11 -0.01 0.27 19 8 -0.06 -0.02 0.04 -0.04 0.03 0.03 -0.03 0.01 -0.01 20 8 0.06 -0.14 0.04 -0.02 0.12 -0.05 0.07 -0.08 -0.02 21 1 -0.07 0.02 0.00 -0.07 -0.20 -0.13 0.01 0.24 0.16 22 8 0.02 0.03 -0.03 0.19 -0.02 -0.11 0.01 -0.01 -0.03 23 8 -0.03 -0.01 0.00 0.05 -0.02 0.10 0.01 0.08 0.03 10 11 12 A A A Frequencies -- 282.7963 310.4126 332.8179 Red. masses -- 1.4387 2.0790 1.7254 Frc consts -- 0.0678 0.1180 0.1126 IR Inten -- 5.2032 19.8906 62.4774 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 -0.02 -0.12 -0.06 0.08 0.09 -0.02 -0.01 2 1 -0.27 0.07 0.15 -0.13 -0.10 0.05 0.12 -0.08 -0.06 3 1 0.07 0.25 -0.29 -0.22 -0.18 0.10 0.18 0.03 0.06 4 1 0.24 -0.20 0.05 -0.16 0.08 0.19 0.11 -0.08 -0.06 5 6 0.01 0.00 0.01 -0.01 -0.03 -0.01 -0.01 0.02 0.00 6 6 0.02 -0.02 0.03 0.02 0.02 0.03 -0.04 0.02 -0.02 7 1 0.02 -0.02 0.00 -0.04 0.01 0.01 0.00 0.02 0.02 8 1 0.06 -0.04 0.04 0.07 0.01 0.03 -0.07 0.05 -0.03 9 6 0.02 0.00 0.05 0.04 0.09 0.06 -0.06 -0.04 -0.04 10 1 -0.01 -0.03 0.08 -0.03 0.02 0.08 0.01 -0.04 -0.04 11 6 -0.06 0.08 -0.07 0.15 -0.01 -0.04 -0.04 -0.08 0.01 12 1 -0.12 0.11 -0.17 0.36 0.06 -0.02 -0.02 -0.10 0.06 13 1 -0.01 0.22 -0.05 0.15 -0.14 -0.14 -0.06 -0.13 -0.01 14 1 -0.11 -0.03 -0.11 0.09 -0.08 -0.08 -0.03 -0.02 0.02 15 6 0.02 0.02 -0.02 -0.03 -0.02 -0.06 0.05 0.05 0.05 16 1 0.07 0.25 -0.23 -0.09 -0.06 0.01 0.15 0.03 0.01 17 1 -0.19 -0.21 -0.11 0.07 0.01 -0.07 0.03 0.08 0.08 18 1 0.16 0.02 0.26 -0.09 -0.02 -0.16 0.06 0.10 0.11 19 8 -0.02 -0.01 0.01 0.01 -0.03 -0.04 -0.01 0.01 0.00 20 8 -0.04 -0.01 0.03 -0.06 -0.02 0.00 0.02 -0.01 -0.01 21 1 -0.02 -0.32 -0.21 -0.04 -0.50 -0.42 0.04 -0.68 -0.53 22 8 0.03 0.02 0.01 0.04 0.11 0.01 -0.03 -0.03 -0.02 23 8 0.00 -0.09 -0.01 -0.01 0.02 0.01 -0.01 0.12 0.07 13 14 15 A A A Frequencies -- 344.6618 373.1567 389.4086 Red. masses -- 3.0003 2.0523 2.9468 Frc consts -- 0.2100 0.1684 0.2633 IR Inten -- 6.3045 2.6413 2.1081 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.08 0.03 -0.05 -0.08 0.06 -0.09 0.09 -0.09 2 1 -0.04 0.12 0.03 -0.06 -0.19 -0.01 -0.06 0.41 0.09 3 1 -0.18 -0.03 0.01 -0.10 -0.18 0.14 -0.25 0.06 -0.35 4 1 -0.15 0.19 0.05 -0.06 0.03 0.19 -0.18 0.12 -0.21 5 6 0.01 0.05 0.00 0.01 -0.01 -0.04 0.07 -0.15 0.05 6 6 0.00 0.02 -0.03 -0.01 0.11 0.12 -0.02 -0.04 0.08 7 1 0.04 0.03 -0.05 0.05 0.07 0.56 -0.08 -0.07 0.23 8 1 0.01 0.00 -0.02 -0.12 0.54 0.03 -0.06 0.10 0.05 9 6 0.00 -0.01 0.00 0.01 -0.05 -0.01 -0.03 -0.02 -0.01 10 1 0.12 0.04 -0.04 0.02 -0.03 0.00 0.05 0.00 0.00 11 6 -0.09 0.06 0.05 -0.07 0.02 0.00 -0.02 -0.05 0.01 12 1 -0.22 -0.02 0.08 -0.20 -0.01 -0.04 -0.01 -0.05 0.01 13 1 -0.07 0.15 0.08 -0.05 0.14 0.05 -0.03 -0.07 0.02 14 1 -0.07 0.16 0.08 -0.06 0.02 0.00 0.00 -0.05 0.01 15 6 -0.13 -0.05 -0.10 0.07 0.04 -0.01 0.11 -0.02 -0.14 16 1 -0.34 -0.01 -0.02 0.16 0.05 -0.07 0.08 0.10 -0.22 17 1 -0.08 -0.09 -0.15 0.09 0.04 -0.03 0.26 -0.14 -0.31 18 1 -0.14 -0.15 -0.25 0.05 0.13 0.05 0.00 0.14 -0.13 19 8 0.12 0.06 -0.04 0.06 -0.02 -0.10 0.08 -0.09 0.12 20 8 0.19 -0.01 -0.03 -0.06 0.04 -0.07 0.03 0.08 0.06 21 1 0.15 -0.49 -0.26 0.03 0.05 0.08 -0.05 0.04 -0.04 22 8 -0.07 -0.09 0.12 0.01 -0.05 0.00 -0.04 0.01 -0.05 23 8 0.04 -0.05 0.01 0.03 -0.02 0.02 -0.06 0.11 0.01 16 17 18 A A A Frequencies -- 461.9130 507.9321 552.8319 Red. masses -- 4.4673 3.1634 4.0169 Frc consts -- 0.5616 0.4808 0.7233 IR Inten -- 3.1973 10.4859 3.6244 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.10 0.13 -0.03 0.02 0.05 0.10 0.11 0.15 2 1 0.04 0.05 0.10 -0.14 -0.03 0.07 0.12 0.13 0.16 3 1 0.06 0.08 0.15 -0.22 -0.16 0.00 0.13 0.15 0.16 4 1 0.08 0.12 0.19 -0.03 0.21 0.30 0.10 0.07 0.11 5 6 0.06 0.11 0.05 0.15 0.06 -0.11 0.05 -0.01 0.17 6 6 0.03 0.00 -0.03 0.15 0.07 -0.06 0.06 -0.04 0.01 7 1 0.12 0.04 -0.24 0.17 0.06 0.06 0.06 -0.03 -0.07 8 1 0.10 -0.22 0.01 0.18 0.18 -0.08 -0.15 -0.15 0.02 9 6 -0.08 -0.11 0.07 0.05 -0.05 -0.02 0.12 0.01 -0.16 10 1 -0.08 -0.05 0.23 -0.01 -0.10 0.02 -0.05 0.01 -0.15 11 6 -0.12 -0.14 -0.03 -0.02 0.02 -0.01 0.11 0.13 0.00 12 1 -0.07 -0.08 -0.11 -0.19 -0.03 -0.03 -0.14 -0.02 0.09 13 1 -0.07 -0.09 -0.10 0.03 0.20 0.00 0.08 0.23 0.12 14 1 -0.23 -0.27 -0.10 -0.09 0.06 -0.02 0.22 0.38 0.10 15 6 -0.08 0.02 -0.04 0.09 -0.16 -0.03 -0.04 0.02 0.01 16 1 -0.33 0.09 0.03 0.02 -0.24 0.08 -0.27 0.18 0.00 17 1 0.00 -0.06 -0.14 -0.13 -0.10 0.14 0.10 -0.14 -0.19 18 1 -0.10 -0.08 -0.22 0.28 -0.44 -0.05 -0.12 0.03 -0.13 19 8 0.22 0.00 -0.14 -0.14 0.07 0.06 -0.02 -0.15 -0.02 20 8 -0.15 -0.03 0.17 -0.03 -0.05 0.08 -0.16 0.00 -0.12 21 1 -0.10 0.19 0.06 -0.02 -0.01 -0.05 0.04 -0.10 -0.07 22 8 0.07 0.02 -0.13 -0.05 -0.05 -0.05 -0.08 -0.12 -0.02 23 8 -0.02 0.05 0.01 -0.05 0.09 0.00 -0.04 0.06 0.01 19 20 21 A A A Frequencies -- 581.9052 644.5813 794.6527 Red. masses -- 4.0656 4.4785 4.5024 Frc consts -- 0.8111 1.0963 1.6751 IR Inten -- 6.2484 2.3093 1.4355 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.00 -0.10 -0.15 -0.16 -0.04 -0.06 -0.06 2 1 -0.04 -0.11 -0.04 -0.07 -0.16 -0.19 -0.05 -0.12 -0.09 3 1 0.03 -0.01 0.05 -0.02 -0.07 -0.14 -0.05 -0.09 -0.05 4 1 0.04 -0.05 0.05 -0.09 -0.23 -0.25 -0.03 -0.07 -0.05 5 6 -0.02 0.01 -0.01 -0.12 -0.01 -0.04 0.01 -0.02 0.01 6 6 0.13 -0.14 0.19 0.07 -0.04 0.02 0.21 0.23 -0.19 7 1 0.13 -0.11 -0.11 0.12 -0.03 0.03 0.25 0.23 -0.12 8 1 0.40 -0.38 0.25 0.06 -0.01 0.02 0.29 0.24 -0.20 9 6 0.07 -0.10 0.22 0.14 -0.07 -0.04 0.01 -0.01 0.04 10 1 0.20 -0.23 0.10 0.06 -0.02 0.13 -0.06 0.00 -0.09 11 6 -0.02 -0.03 0.02 0.14 0.13 0.00 -0.07 -0.08 0.02 12 1 -0.09 0.02 -0.11 -0.14 -0.01 0.03 -0.13 -0.05 -0.08 13 1 0.12 0.21 -0.06 0.19 0.36 0.07 0.04 0.08 -0.07 14 1 -0.24 -0.20 -0.08 0.14 0.31 0.05 -0.27 -0.18 -0.07 15 6 -0.04 0.02 0.03 -0.12 0.11 0.06 -0.13 0.11 0.09 16 1 -0.02 0.01 0.03 0.04 0.04 0.03 -0.26 0.21 0.08 17 1 -0.08 0.03 0.05 -0.14 0.18 0.13 -0.08 0.05 -0.01 18 1 -0.01 -0.01 0.04 -0.14 0.19 0.15 -0.20 0.16 0.03 19 8 -0.02 0.01 -0.06 0.12 0.06 -0.02 0.02 -0.25 0.15 20 8 0.09 0.07 -0.21 -0.03 -0.03 0.23 0.02 0.06 -0.04 21 1 -0.08 0.12 -0.01 -0.02 -0.02 -0.05 0.00 0.01 0.00 22 8 -0.07 0.02 -0.05 -0.05 -0.12 -0.08 0.01 0.04 0.02 23 8 -0.11 0.13 -0.02 -0.05 0.08 0.01 -0.01 0.00 -0.01 22 23 24 A A A Frequencies -- 854.4635 899.3646 905.4897 Red. masses -- 2.5090 2.4976 2.0846 Frc consts -- 1.0793 1.1903 1.0070 IR Inten -- 4.9048 8.1171 1.8421 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 -0.01 -0.03 -0.10 0.04 -0.03 -0.06 -0.08 2 1 -0.02 -0.04 -0.03 0.21 0.36 0.21 -0.11 -0.13 -0.08 3 1 0.00 -0.01 0.02 -0.01 0.06 -0.20 -0.12 -0.17 -0.10 4 1 -0.01 -0.01 0.00 -0.20 -0.23 -0.42 -0.01 0.01 0.04 5 6 -0.03 0.01 0.02 -0.01 -0.10 0.17 0.05 0.03 0.04 6 6 -0.11 0.21 0.03 0.08 0.08 -0.07 0.07 0.06 0.17 7 1 -0.20 0.27 -0.58 0.08 0.07 -0.01 0.09 0.12 -0.30 8 1 0.10 -0.40 0.15 0.00 0.08 -0.07 0.10 -0.40 0.25 9 6 -0.04 0.02 0.08 0.03 -0.01 0.00 0.02 0.08 -0.11 10 1 0.05 -0.18 0.09 -0.03 0.01 0.00 0.01 0.09 -0.05 11 6 0.05 0.05 0.04 -0.01 -0.05 0.01 -0.09 -0.07 -0.08 12 1 0.07 0.13 -0.07 -0.12 -0.05 -0.05 -0.16 -0.23 0.14 13 1 0.16 0.18 -0.06 0.08 0.12 -0.03 -0.30 -0.30 0.14 14 1 -0.12 -0.08 -0.05 -0.16 -0.07 -0.03 0.27 0.22 0.09 15 6 0.05 -0.07 -0.02 0.03 -0.06 0.06 0.02 0.01 0.02 16 1 0.13 -0.04 -0.09 -0.06 0.12 -0.05 -0.12 0.08 0.04 17 1 0.18 -0.08 -0.09 0.31 -0.21 -0.20 0.02 -0.06 -0.04 18 1 -0.03 0.08 0.00 -0.17 0.16 -0.01 0.02 -0.05 -0.05 19 8 -0.01 -0.02 0.01 -0.04 0.17 -0.09 0.00 0.02 0.00 20 8 0.01 0.02 -0.02 -0.02 -0.04 -0.03 -0.02 -0.02 0.00 21 1 0.05 -0.01 0.05 0.00 0.00 -0.01 0.00 -0.02 -0.01 22 8 -0.02 -0.13 -0.12 0.01 0.03 0.02 0.00 0.03 0.02 23 8 0.07 -0.02 0.06 -0.02 0.01 -0.01 0.02 -0.02 0.01 25 26 27 A A A Frequencies -- 946.8503 959.0806 992.1391 Red. masses -- 1.5700 1.8095 1.7597 Frc consts -- 0.8293 0.9806 1.0205 IR Inten -- 2.4310 2.0569 5.3907 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.04 -0.04 0.03 0.06 0.06 -0.04 0.04 0.07 2 1 -0.04 -0.37 -0.33 0.02 0.08 0.07 0.10 0.03 -0.01 3 1 0.29 0.27 0.37 0.04 0.07 0.07 0.19 0.25 0.18 4 1 0.10 -0.26 -0.09 0.02 0.07 0.06 0.00 -0.16 -0.14 5 6 -0.07 0.07 0.02 -0.11 -0.02 -0.04 -0.11 -0.02 -0.01 6 6 -0.01 0.00 -0.01 -0.02 0.06 0.01 0.14 0.00 0.01 7 1 0.08 0.01 0.02 0.03 0.09 -0.16 0.24 0.01 0.08 8 1 -0.08 0.02 -0.02 0.00 -0.11 0.04 0.33 0.10 -0.01 9 6 0.03 -0.03 -0.01 0.08 -0.03 -0.03 -0.04 0.04 0.00 10 1 0.01 0.03 -0.02 0.02 0.04 -0.02 -0.03 0.02 0.03 11 6 0.02 -0.02 0.00 0.02 -0.09 -0.04 -0.07 0.07 -0.02 12 1 -0.11 -0.08 0.00 -0.39 -0.30 0.03 0.32 0.18 0.08 13 1 0.05 0.09 0.02 0.06 0.20 0.09 -0.27 -0.40 0.00 14 1 -0.03 0.04 0.00 -0.02 0.19 0.04 0.23 -0.03 0.02 15 6 0.11 -0.06 0.01 -0.04 -0.08 -0.07 -0.01 -0.06 -0.04 16 1 -0.19 0.12 0.02 0.49 -0.28 -0.19 0.25 -0.14 -0.12 17 1 0.20 -0.27 -0.21 0.02 0.17 0.10 0.07 0.03 0.01 18 1 0.07 -0.15 -0.21 -0.09 0.22 0.24 -0.07 0.12 0.11 19 8 0.00 -0.02 0.01 0.02 -0.02 0.01 0.01 0.00 0.00 20 8 0.01 0.01 0.02 0.00 0.00 0.01 0.01 0.00 0.01 21 1 -0.01 0.00 -0.01 -0.02 0.01 -0.02 0.01 -0.01 0.01 22 8 0.02 0.03 0.04 0.04 0.06 0.07 -0.02 -0.04 -0.04 23 8 -0.03 0.01 -0.02 -0.04 0.01 -0.03 0.02 0.00 0.02 28 29 30 A A A Frequencies -- 1010.3773 1037.2539 1079.1241 Red. masses -- 5.3892 1.4318 4.5928 Frc consts -- 3.2415 0.9076 3.1512 IR Inten -- 6.0786 0.6415 10.1855 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.01 -0.04 -0.05 -0.05 0.07 -0.02 0.01 -0.07 2 1 -0.11 -0.05 0.00 0.21 0.23 0.11 -0.11 -0.17 -0.14 3 1 -0.14 -0.19 -0.09 0.11 0.20 -0.05 -0.04 -0.06 0.01 4 1 0.03 0.16 0.17 -0.15 -0.26 -0.38 0.03 0.02 0.05 5 6 0.02 0.01 0.02 0.00 0.01 0.00 -0.03 0.06 0.01 6 6 -0.02 0.07 0.02 -0.02 0.04 0.02 0.03 -0.02 0.01 7 1 0.05 0.10 -0.14 -0.10 0.04 -0.07 0.28 0.03 -0.01 8 1 -0.11 -0.12 0.06 0.05 -0.04 0.03 -0.39 -0.09 0.01 9 6 -0.05 -0.01 -0.01 0.00 0.01 0.01 0.03 -0.01 -0.07 10 1 0.01 -0.07 0.00 0.00 -0.03 0.04 -0.30 0.07 0.12 11 6 -0.04 0.10 0.03 0.00 -0.01 -0.01 -0.02 0.01 0.09 12 1 0.42 0.30 0.00 -0.04 -0.04 0.01 0.18 0.22 -0.13 13 1 -0.11 -0.26 -0.08 -0.01 0.01 0.02 0.12 0.04 -0.17 14 1 0.09 -0.16 -0.02 0.02 0.04 0.01 -0.24 -0.29 -0.07 15 6 -0.01 -0.03 0.03 0.04 0.08 -0.08 0.00 -0.03 -0.03 16 1 0.05 0.04 -0.06 -0.09 -0.12 0.15 0.15 -0.08 -0.07 17 1 0.15 -0.05 -0.07 -0.38 0.16 0.20 0.01 0.05 0.04 18 1 -0.13 0.15 0.05 0.35 -0.38 -0.10 0.00 0.03 0.06 19 8 -0.02 -0.01 -0.02 0.03 -0.02 0.03 0.20 0.16 0.25 20 8 0.01 0.01 0.01 -0.02 -0.01 -0.03 -0.15 -0.17 -0.20 21 1 0.14 -0.04 0.00 0.02 -0.01 0.00 0.01 -0.01 -0.01 22 8 0.30 -0.20 0.17 0.04 -0.03 0.02 -0.02 0.01 0.00 23 8 -0.26 0.11 -0.18 -0.03 0.01 -0.02 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1086.2117 1133.8420 1191.9090 Red. masses -- 1.7722 1.8824 1.3105 Frc consts -- 1.2319 1.4258 1.0969 IR Inten -- 12.6801 7.8570 67.0336 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.01 -0.03 0.06 0.00 0.03 -0.02 0.00 2 1 0.03 0.04 0.03 -0.01 -0.12 -0.11 -0.02 0.06 0.08 3 1 0.00 0.01 -0.03 0.12 0.12 0.20 -0.06 -0.07 -0.07 4 1 -0.01 0.03 0.01 0.10 -0.04 0.08 -0.03 0.09 0.04 5 6 0.01 0.00 -0.07 0.03 -0.10 -0.03 -0.06 0.02 0.00 6 6 -0.06 0.00 -0.06 0.02 -0.02 0.02 0.02 -0.01 0.03 7 1 -0.22 -0.04 0.06 -0.63 -0.15 0.07 0.22 0.02 0.05 8 1 0.36 0.18 -0.08 0.39 0.11 0.01 0.13 -0.01 0.03 9 6 -0.03 -0.02 0.12 0.05 0.18 -0.04 -0.11 0.00 0.04 10 1 0.05 -0.20 0.28 -0.10 0.20 -0.05 -0.49 0.72 -0.10 11 6 0.03 0.00 -0.11 -0.02 -0.08 0.05 0.05 -0.01 -0.01 12 1 -0.14 -0.22 0.17 -0.17 -0.05 -0.11 -0.08 -0.06 -0.01 13 1 -0.15 -0.05 0.20 0.09 0.08 -0.06 0.09 0.18 0.05 14 1 0.37 0.39 0.10 -0.28 -0.14 -0.04 -0.02 0.14 0.02 15 6 0.00 0.00 0.06 -0.02 0.02 0.02 0.03 0.00 0.01 16 1 -0.14 0.17 0.00 -0.06 0.03 0.03 -0.05 0.02 0.02 17 1 0.14 -0.13 -0.12 -0.03 0.01 0.01 0.01 -0.06 -0.03 18 1 -0.13 0.09 -0.06 -0.06 0.06 0.01 0.04 -0.07 -0.06 19 8 0.04 0.05 0.08 0.00 0.04 0.00 0.00 -0.01 0.00 20 8 -0.03 -0.04 -0.07 -0.01 -0.02 0.01 0.03 0.00 -0.01 21 1 0.01 0.02 0.02 0.05 -0.03 0.01 -0.03 -0.01 -0.03 22 8 0.03 -0.02 -0.01 0.03 -0.08 -0.02 0.03 -0.03 -0.03 23 8 -0.01 0.01 -0.01 -0.01 0.01 -0.01 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1209.9237 1239.4725 1254.9710 Red. masses -- 2.5676 1.8801 2.9114 Frc consts -- 2.2146 1.7017 2.7016 IR Inten -- 25.4612 4.2620 19.5919 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.07 -0.08 -0.07 -0.03 0.03 0.09 -0.01 -0.04 2 1 -0.17 -0.34 -0.26 0.15 0.00 -0.08 -0.19 0.02 0.12 3 1 0.03 -0.06 0.26 0.09 0.17 -0.01 -0.16 -0.23 -0.12 4 1 0.18 -0.07 0.13 -0.06 -0.23 -0.23 -0.04 0.25 0.12 5 6 0.09 -0.12 0.23 0.18 0.10 -0.06 -0.20 0.04 0.09 6 6 0.06 0.03 -0.06 -0.01 -0.01 0.00 0.02 -0.01 -0.09 7 1 -0.03 -0.01 0.09 -0.16 -0.04 0.01 -0.22 -0.05 0.04 8 1 -0.24 -0.01 -0.06 -0.52 -0.09 0.00 -0.45 0.12 -0.12 9 6 -0.11 -0.01 0.10 0.08 0.00 0.09 0.23 0.11 0.15 10 1 -0.03 0.00 0.10 -0.26 0.41 0.02 -0.05 0.13 0.12 11 6 0.04 0.01 -0.06 -0.03 0.00 -0.02 -0.09 -0.02 -0.03 12 1 -0.06 -0.11 0.08 0.02 -0.04 0.08 -0.03 -0.10 0.13 13 1 -0.04 0.07 0.13 -0.10 -0.10 0.04 -0.24 -0.28 0.05 14 1 0.13 0.23 0.04 0.05 -0.01 0.00 0.03 -0.11 -0.02 15 6 -0.04 0.03 -0.10 -0.07 -0.05 0.01 0.07 0.01 -0.03 16 1 0.14 -0.26 0.05 0.13 0.03 -0.14 -0.01 -0.06 0.07 17 1 -0.24 0.26 0.21 0.13 0.11 0.04 -0.04 -0.10 -0.05 18 1 0.15 -0.05 0.19 -0.18 0.23 0.15 0.17 -0.21 -0.12 19 8 -0.01 0.04 -0.03 -0.02 -0.03 0.00 0.00 -0.02 -0.01 20 8 0.01 0.00 -0.02 0.01 0.01 -0.01 0.01 0.01 0.00 21 1 0.03 0.01 0.03 -0.03 0.01 -0.02 0.00 0.00 0.00 22 8 0.02 -0.01 -0.02 0.00 -0.03 -0.03 -0.01 -0.06 -0.05 23 8 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 0.02 0.01 37 38 39 A A A Frequencies -- 1275.9062 1316.1526 1367.2193 Red. masses -- 2.7644 1.8898 1.5719 Frc consts -- 2.6515 1.9288 1.7312 IR Inten -- 32.2030 28.0015 21.3362 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.06 0.00 -0.01 -0.03 -0.03 -0.03 0.00 -0.01 2 1 -0.01 0.01 0.04 -0.06 -0.12 -0.07 0.09 0.10 0.00 3 1 -0.08 -0.05 -0.19 -0.11 -0.11 -0.11 0.10 0.07 0.13 4 1 -0.13 -0.02 -0.16 -0.03 -0.06 -0.10 0.08 -0.02 0.13 5 6 0.00 0.21 0.05 0.05 0.14 0.16 0.05 -0.08 -0.02 6 6 0.06 -0.10 0.00 -0.12 -0.03 -0.03 -0.14 -0.03 -0.01 7 1 0.21 -0.09 0.16 -0.07 -0.02 0.06 0.86 0.17 -0.07 8 1 -0.14 0.13 -0.05 0.78 0.20 -0.04 0.10 0.09 -0.03 9 6 -0.15 0.23 0.00 0.08 -0.05 -0.03 0.07 0.10 0.04 10 1 0.26 -0.47 0.10 -0.07 0.18 -0.07 0.04 0.01 0.05 11 6 0.06 -0.07 0.00 -0.03 0.01 0.02 0.00 -0.01 0.00 12 1 -0.26 -0.12 -0.12 0.05 0.04 0.01 -0.11 -0.08 0.03 13 1 0.10 0.18 0.09 0.00 -0.06 -0.08 -0.06 -0.08 0.05 14 1 -0.23 0.14 -0.01 0.06 -0.09 0.00 -0.10 -0.08 -0.04 15 6 -0.02 -0.06 -0.01 -0.03 -0.03 -0.05 0.00 0.01 0.00 16 1 0.21 -0.06 -0.13 0.19 -0.14 -0.06 -0.10 0.05 0.02 17 1 0.17 0.03 -0.04 0.12 0.10 0.00 -0.05 0.06 0.06 18 1 -0.02 0.02 0.07 0.08 -0.04 0.14 -0.01 0.04 0.03 19 8 0.01 -0.04 0.00 0.00 -0.02 0.00 -0.01 0.01 0.00 20 8 -0.01 0.02 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 21 1 0.13 -0.03 0.08 -0.07 0.02 -0.05 0.06 -0.02 0.03 22 8 0.03 -0.05 -0.02 -0.01 0.01 0.01 0.00 -0.03 -0.02 23 8 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 40 41 42 A A A Frequencies -- 1406.3423 1408.9723 1423.4665 Red. masses -- 1.3390 1.3117 1.2692 Frc consts -- 1.5603 1.5342 1.5152 IR Inten -- 23.3033 10.4902 11.8243 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.06 0.06 0.00 0.00 0.00 -0.05 -0.08 -0.09 2 1 -0.01 -0.27 -0.15 0.01 0.01 0.00 0.12 0.45 0.18 3 1 -0.21 -0.09 -0.16 0.01 0.00 0.01 0.32 0.16 0.28 4 1 0.00 -0.15 -0.23 0.01 0.00 0.01 0.08 0.16 0.42 5 6 0.02 -0.05 -0.03 0.00 -0.01 0.00 0.02 0.02 0.01 6 6 -0.01 0.00 0.00 -0.01 -0.01 -0.01 0.01 0.00 0.00 7 1 0.11 0.03 -0.03 0.09 0.01 0.00 -0.11 -0.02 -0.03 8 1 -0.04 -0.01 0.01 -0.04 0.01 -0.01 -0.02 0.04 -0.01 9 6 0.00 0.01 0.01 0.03 0.04 0.01 -0.01 -0.02 0.00 10 1 0.00 0.01 0.01 0.04 -0.01 0.02 -0.02 0.01 -0.01 11 6 0.01 0.01 0.00 -0.11 -0.11 0.00 0.01 0.01 0.00 12 1 -0.06 -0.04 0.02 0.50 0.25 -0.14 -0.02 -0.01 0.02 13 1 -0.03 -0.06 0.03 0.21 0.50 -0.11 -0.01 -0.03 0.00 14 1 -0.05 -0.05 -0.03 0.34 0.37 0.24 0.00 -0.02 -0.01 15 6 -0.09 0.09 0.05 -0.01 0.01 0.01 -0.06 0.04 0.02 16 1 0.42 -0.23 0.03 0.06 -0.03 0.00 0.26 -0.15 0.00 17 1 0.23 -0.26 -0.38 0.03 -0.03 -0.05 0.21 -0.11 -0.23 18 1 0.17 -0.38 -0.12 0.03 -0.06 -0.02 0.14 -0.25 -0.01 19 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.01 0.00 0.01 0.00 0.00 0.00 0.07 -0.03 0.04 22 8 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.01 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1428.7415 1477.9784 1483.2377 Red. masses -- 1.1216 1.0884 1.0496 Frc consts -- 1.3489 1.4008 1.3605 IR Inten -- 56.7005 4.6425 4.2868 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.01 0.00 0.00 -0.01 0.01 0.00 0.00 2 1 -0.02 -0.04 -0.01 -0.05 0.05 0.06 -0.14 0.01 0.08 3 1 -0.03 -0.02 -0.02 0.02 -0.04 0.08 0.03 -0.03 0.10 4 1 -0.01 -0.01 -0.04 0.00 -0.02 -0.03 -0.05 0.01 -0.10 5 6 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 -0.01 6 6 0.00 0.00 0.00 -0.02 0.05 -0.06 0.00 0.01 -0.01 7 1 -0.03 0.00 0.00 0.04 -0.04 0.66 0.01 -0.01 0.15 8 1 0.03 0.00 0.00 0.11 -0.64 0.09 0.03 -0.14 0.02 9 6 0.01 -0.02 0.00 0.02 0.01 0.00 -0.02 0.02 -0.02 10 1 -0.06 0.04 -0.04 -0.02 -0.04 -0.02 -0.01 -0.05 -0.04 11 6 0.00 0.00 0.00 0.01 -0.01 0.00 -0.03 0.02 -0.03 12 1 -0.01 -0.01 0.01 0.02 0.09 -0.14 0.14 -0.28 0.56 13 1 0.02 0.00 -0.04 -0.08 -0.10 0.09 0.08 0.39 0.06 14 1 0.05 -0.02 0.01 -0.15 0.15 0.01 0.17 -0.48 -0.12 15 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 16 1 -0.02 0.01 0.00 -0.02 -0.02 0.03 -0.03 0.09 -0.05 17 1 -0.01 0.01 0.02 0.05 -0.01 -0.03 0.12 0.10 0.02 18 1 -0.01 0.02 0.00 0.03 -0.01 0.04 0.07 -0.08 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 1 0.82 -0.31 0.45 0.01 -0.01 0.01 -0.01 0.00 -0.01 22 8 0.00 0.04 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 23 8 -0.05 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 1485.1997 1495.1574 1498.1012 Red. masses -- 1.0567 1.0462 1.0504 Frc consts -- 1.3733 1.3780 1.3889 IR Inten -- 1.1221 0.7862 5.3784 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 0.01 0.01 -0.03 0.02 0.00 0.00 0.01 2 1 0.40 -0.02 -0.22 -0.07 -0.23 -0.08 0.08 -0.03 -0.06 3 1 -0.07 0.11 -0.31 0.19 0.34 -0.22 -0.01 0.04 -0.09 4 1 0.14 0.00 0.28 -0.28 0.35 0.01 0.01 0.03 0.06 5 6 0.00 0.02 0.02 0.00 -0.02 -0.01 -0.01 0.00 0.00 6 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 7 1 0.00 -0.02 0.13 0.02 0.01 0.00 -0.05 0.00 -0.12 8 1 0.03 -0.10 0.01 -0.02 -0.01 0.00 0.02 0.10 -0.01 9 6 0.00 0.01 0.00 0.00 0.00 0.00 0.02 -0.02 -0.02 10 1 -0.01 -0.02 -0.02 0.01 0.00 0.01 -0.02 -0.02 -0.04 11 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.02 -0.02 -0.04 12 1 0.06 -0.08 0.18 -0.04 0.00 -0.02 0.41 0.07 0.10 13 1 0.02 0.13 0.04 0.03 -0.02 -0.06 -0.27 0.14 0.61 14 1 0.04 -0.14 -0.04 0.05 -0.01 0.01 -0.50 0.13 -0.10 15 6 0.04 0.02 0.00 -0.01 0.01 -0.04 0.00 -0.01 0.00 16 1 0.10 -0.27 0.18 -0.28 -0.21 0.29 -0.05 0.05 -0.02 17 1 -0.35 -0.32 -0.09 0.21 -0.04 -0.17 0.09 0.07 0.02 18 1 -0.20 0.25 -0.11 0.17 0.09 0.45 0.06 -0.04 0.06 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.01 0.00 0.00 0.00 0.00 0.00 0.03 -0.01 0.02 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 1500.1832 1519.1316 1645.6533 Red. masses -- 1.0536 1.0555 1.0510 Frc consts -- 1.3971 1.4351 1.6770 IR Inten -- 1.6613 7.7357 13.7640 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.02 0.00 -0.03 0.01 0.00 0.00 0.00 2 1 0.45 0.03 -0.22 -0.02 -0.23 -0.12 0.01 0.01 0.00 3 1 -0.19 -0.02 -0.28 0.20 0.36 -0.25 0.00 0.00 -0.01 4 1 0.26 -0.13 0.28 -0.25 0.36 0.08 0.00 0.00 0.01 5 6 -0.04 -0.01 0.00 0.01 -0.03 0.03 0.00 0.00 0.00 6 6 0.01 0.01 -0.01 -0.01 0.01 -0.01 0.00 0.01 -0.01 7 1 -0.03 -0.01 0.06 0.02 0.00 0.07 -0.01 0.00 0.03 8 1 -0.03 -0.06 0.01 0.03 -0.07 0.01 0.00 -0.03 -0.01 9 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.04 10 1 0.00 -0.02 0.00 -0.01 0.00 0.00 0.59 0.48 0.63 11 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 12 1 -0.08 -0.01 -0.02 -0.02 0.00 -0.01 0.03 0.01 0.03 13 1 0.05 -0.03 -0.12 0.00 -0.02 -0.02 0.01 0.03 0.02 14 1 0.10 -0.02 0.02 0.02 0.00 0.01 -0.05 -0.05 -0.02 15 6 -0.02 -0.02 -0.01 -0.01 -0.01 0.03 0.00 0.00 0.00 16 1 -0.17 0.23 -0.12 0.25 0.26 -0.32 0.00 0.00 0.00 17 1 0.34 0.30 0.08 -0.09 0.14 0.18 0.00 0.00 0.00 18 1 0.21 -0.21 0.17 -0.08 -0.19 -0.38 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.02 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.01 0.02 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3037.5287 3053.7288 3057.0325 Red. masses -- 1.0447 1.0360 1.0501 Frc consts -- 5.6791 5.6919 5.7822 IR Inten -- 18.7820 14.5404 11.3812 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.01 0.02 0.02 2 1 0.00 0.00 0.00 0.07 -0.09 0.13 -0.16 0.21 -0.31 3 1 0.00 0.00 0.00 -0.11 0.09 0.05 0.28 -0.23 -0.13 4 1 0.00 0.00 0.00 0.12 0.09 -0.08 -0.27 -0.21 0.17 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 -0.05 7 1 0.00 0.03 0.00 0.01 -0.08 -0.01 0.06 -0.30 -0.05 8 1 0.00 -0.01 -0.05 0.00 0.03 0.14 -0.02 0.13 0.64 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 0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.03 0.04 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.14 -0.31 -0.20 0.00 0.00 0.00 0.00 -0.01 -0.01 13 1 -0.27 0.11 -0.16 0.00 0.00 0.00 -0.01 0.00 -0.01 14 1 -0.19 -0.23 0.80 0.00 0.00 0.01 -0.01 -0.01 0.04 15 6 0.00 0.00 0.00 0.04 -0.03 -0.01 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.19 0.26 0.34 0.01 0.02 0.03 17 1 0.00 0.00 0.00 -0.21 0.36 -0.45 -0.02 0.03 -0.04 18 1 0.00 0.00 0.00 -0.40 -0.29 0.20 -0.03 -0.02 0.02 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3060.2370 3120.6250 3123.9596 Red. masses -- 1.0480 1.0952 1.0965 Frc consts -- 5.7824 6.2838 6.3049 IR Inten -- 19.4629 1.9000 16.0637 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.02 0.00 0.00 0.00 0.00 -0.01 0.01 2 1 0.16 -0.20 0.30 -0.02 0.02 -0.03 -0.03 0.03 -0.05 3 1 -0.28 0.23 0.13 0.01 -0.01 0.00 0.02 -0.01 -0.01 4 1 0.29 0.22 -0.18 0.04 0.03 -0.02 0.06 0.05 -0.04 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.01 -0.05 0.01 -0.05 -0.03 0.01 -0.06 -0.03 7 1 0.05 -0.26 -0.04 -0.10 0.52 0.07 -0.12 0.66 0.08 8 1 -0.02 0.12 0.58 -0.01 0.04 0.24 -0.01 0.05 0.30 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.03 0.06 0.00 -0.02 -0.05 12 1 0.00 -0.01 -0.01 0.22 -0.51 -0.30 -0.16 0.37 0.22 13 1 -0.01 0.00 -0.01 -0.25 0.10 -0.12 0.22 -0.09 0.11 14 1 -0.01 -0.01 0.03 0.09 0.11 -0.36 -0.07 -0.08 0.27 15 6 -0.01 0.01 0.00 0.00 0.01 -0.01 0.01 0.01 -0.02 16 1 -0.07 -0.10 -0.12 0.00 0.01 0.01 0.01 0.02 0.02 17 1 0.07 -0.12 0.15 0.03 -0.05 0.06 0.06 -0.10 0.12 18 1 0.14 0.10 -0.07 -0.07 -0.05 0.03 -0.14 -0.10 0.07 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3130.7629 3139.5916 3143.7001 Red. masses -- 1.1019 1.1023 1.1036 Frc consts -- 6.3634 6.4017 6.4263 IR Inten -- 7.8951 18.9380 11.9848 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.02 0.00 0.07 -0.06 -0.08 0.02 0.03 2 1 -0.08 0.09 -0.14 0.31 -0.37 0.57 0.07 -0.11 0.17 3 1 -0.03 0.02 0.02 0.15 -0.11 -0.09 0.54 -0.46 -0.27 4 1 0.12 0.09 -0.07 -0.41 -0.30 0.24 0.36 0.30 -0.23 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.05 -0.26 -0.03 0.00 0.02 0.00 0.01 -0.06 -0.01 8 1 0.00 -0.02 -0.12 0.00 0.01 0.03 0.00 0.00 -0.03 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.01 -0.03 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.03 0.01 -0.02 0.00 0.00 0.00 -0.01 0.00 0.00 14 1 0.01 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.01 0.05 -0.07 0.00 0.01 -0.02 0.02 0.01 0.02 16 1 0.10 0.15 0.16 0.04 0.06 0.07 -0.10 -0.15 -0.19 17 1 0.24 -0.40 0.49 0.08 -0.13 0.15 -0.02 0.05 -0.05 18 1 -0.44 -0.30 0.20 -0.11 -0.08 0.05 -0.10 -0.07 0.05 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3146.2249 3163.0994 3789.8673 Red. masses -- 1.1029 1.1013 1.0682 Frc consts -- 6.4322 6.4918 9.0397 IR Inten -- 18.3544 5.5767 30.9280 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.01 -0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.16 -0.14 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.14 0.11 -0.08 0.00 0.00 0.00 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 0.03 0.00 0.01 -0.04 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 -0.07 0.06 -0.02 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.16 -0.39 -0.25 0.00 0.00 0.00 13 1 0.01 0.00 0.00 0.72 -0.28 0.39 0.00 0.00 0.00 14 1 0.00 0.00 0.00 -0.03 -0.01 0.09 0.00 0.00 0.00 15 6 -0.06 -0.05 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.30 0.44 0.57 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.04 -0.10 0.10 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.39 0.27 -0.20 -0.01 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.51 0.53 -0.67 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.03 0.04 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 149.08138 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 892.534741959.595832040.34339 X 0.99953 0.02033 0.02282 Y -0.02191 0.99724 0.07089 Z -0.02132 -0.07135 0.99722 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09704 0.04420 0.04245 Rotational constants (GHZ): 2.02204 0.92098 0.88453 1 imaginary frequencies ignored. Zero-point vibrational energy 493545.9 (Joules/Mol) 117.96031 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 25.44 114.20 208.32 271.33 331.71 (Kelvin) 354.11 374.23 391.19 406.88 446.61 478.85 495.89 536.89 560.27 664.59 730.80 795.40 837.23 927.41 1143.33 1229.38 1293.98 1302.80 1362.30 1379.90 1427.47 1453.71 1492.38 1552.62 1562.81 1631.34 1714.89 1740.81 1783.32 1805.62 1835.74 1893.65 1967.12 2023.41 2027.19 2048.05 2055.64 2126.48 2134.05 2136.87 2151.20 2155.43 2158.43 2185.69 2367.73 4370.32 4393.63 4398.38 4402.99 4489.88 4494.68 4504.46 4517.17 4523.08 4526.71 4550.99 5452.77 Zero-point correction= 0.187982 (Hartree/Particle) Thermal correction to Energy= 0.199559 Thermal correction to Enthalpy= 0.200503 Thermal correction to Gibbs Free Energy= 0.149906 Sum of electronic and zero-point Energies= -536.958453 Sum of electronic and thermal Energies= -536.946876 Sum of electronic and thermal Enthalpies= -536.945932 Sum of electronic and thermal Free Energies= -536.996529 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 125.225 43.170 106.491 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.908 Rotational 0.889 2.981 29.658 Vibrational 123.448 37.208 34.547 Vibration 1 0.593 1.986 6.879 Vibration 2 0.600 1.963 3.906 Vibration 3 0.616 1.908 2.740 Vibration 4 0.633 1.856 2.242 Vibration 5 0.652 1.794 1.875 Vibration 6 0.661 1.769 1.758 Vibration 7 0.668 1.746 1.661 Vibration 8 0.675 1.725 1.584 Vibration 9 0.682 1.706 1.517 Vibration 10 0.699 1.654 1.360 Vibration 11 0.715 1.610 1.246 Vibration 12 0.723 1.586 1.190 Vibration 13 0.745 1.527 1.067 Vibration 14 0.757 1.493 1.002 Vibration 15 0.820 1.335 0.761 Vibration 16 0.863 1.232 0.639 Vibration 17 0.908 1.133 0.538 Vibration 18 0.939 1.070 0.482 Q Log10(Q) Ln(Q) Total Bot 0.111732D-68 -68.951824 -158.767442 Total V=0 0.326272D+18 17.513579 40.326506 Vib (Bot) 0.115468D-82 -82.937538 -190.970739 Vib (Bot) 1 0.117174D+02 1.068831 2.461075 Vib (Bot) 2 0.259492D+01 0.414124 0.953556 Vib (Bot) 3 0.140249D+01 0.146900 0.338250 Vib (Bot) 4 0.106182D+01 0.026053 0.059989 Vib (Bot) 5 0.854078D+00 -0.068502 -0.157732 Vib (Bot) 6 0.794441D+00 -0.099938 -0.230116 Vib (Bot) 7 0.746712D+00 -0.126847 -0.292076 Vib (Bot) 8 0.710126D+00 -0.148665 -0.342313 Vib (Bot) 9 0.678853D+00 -0.168224 -0.387351 Vib (Bot) 10 0.609020D+00 -0.215368 -0.495903 Vib (Bot) 11 0.560431D+00 -0.251478 -0.579049 Vib (Bot) 12 0.537151D+00 -0.269904 -0.621476 Vib (Bot) 13 0.486835D+00 -0.312618 -0.719830 Vib (Bot) 14 0.461230D+00 -0.336082 -0.773858 Vib (Bot) 15 0.367642D+00 -0.434575 -1.000645 Vib (Bot) 16 0.321288D+00 -0.493105 -1.135417 Vib (Bot) 17 0.283098D+00 -0.548063 -1.261962 Vib (Bot) 18 0.261368D+00 -0.582748 -1.341827 Vib (V=0) 0.337182D+04 3.527865 8.123209 Vib (V=0) 1 0.122281D+02 1.087358 2.503734 Vib (V=0) 2 0.314265D+01 0.497296 1.145067 Vib (V=0) 3 0.198895D+01 0.298625 0.687608 Vib (V=0) 4 0.167366D+01 0.223666 0.515011 Vib (V=0) 5 0.148967D+01 0.173091 0.398556 Vib (V=0) 6 0.143869D+01 0.157967 0.363732 Vib (V=0) 7 0.139865D+01 0.145710 0.335510 Vib (V=0) 8 0.136849D+01 0.136242 0.313710 Vib (V=0) 9 0.134311D+01 0.128113 0.294991 Vib (V=0) 10 0.128798D+01 0.109908 0.253072 Vib (V=0) 11 0.125105D+01 0.097276 0.223987 Vib (V=0) 12 0.123385D+01 0.091261 0.210137 Vib (V=0) 13 0.119786D+01 0.078406 0.180536 Vib (V=0) 14 0.118025D+01 0.071972 0.165722 Vib (V=0) 15 0.112061D+01 0.049456 0.113876 Vib (V=0) 16 0.109433D+01 0.039148 0.090141 Vib (V=0) 17 0.107458D+01 0.031240 0.071932 Vib (V=0) 18 0.106419D+01 0.027020 0.062216 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.715468D+08 7.854590 18.085863 Rotational 0.676229D+06 5.830094 13.424287 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000449 0.000000388 -0.000001287 2 1 0.000000585 0.000001094 -0.000001087 3 1 0.000000316 0.000001189 -0.000001995 4 1 0.000000782 -0.000000491 -0.000002058 5 6 0.000001382 -0.000002250 -0.000000465 6 6 -0.000002550 0.000005907 0.000003715 7 1 -0.000000609 0.000000215 0.000000412 8 1 0.000001062 -0.000000084 0.000000651 9 6 0.000000133 -0.000002957 0.000005958 10 1 -0.000001412 -0.000001165 -0.000004411 11 6 -0.000000369 0.000000047 0.000000709 12 1 -0.000000603 -0.000000015 0.000002168 13 1 -0.000000308 0.000000291 0.000001559 14 1 0.000000012 0.000001511 0.000001737 15 6 -0.000000213 -0.000000766 0.000000181 16 1 -0.000000308 -0.000001741 0.000001051 17 1 0.000000040 -0.000000029 0.000000815 18 1 -0.000000298 -0.000001482 -0.000000688 19 8 -0.000000384 -0.000003035 -0.000005107 20 8 0.000001884 0.000002654 0.000001400 21 1 0.000000369 -0.000000556 -0.000000973 22 8 -0.000000590 0.000002211 -0.000001982 23 8 0.000001527 -0.000000934 -0.000000303 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005958 RMS 0.000001829 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000017231 RMS 0.000002735 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.15929 0.00019 0.00273 0.00291 0.00356 Eigenvalues --- 0.00922 0.01596 0.02155 0.03270 0.03866 Eigenvalues --- 0.03971 0.04394 0.04435 0.04527 0.04586 Eigenvalues --- 0.04622 0.04841 0.05684 0.05692 0.07189 Eigenvalues --- 0.07604 0.08017 0.11109 0.12255 0.12288 Eigenvalues --- 0.12505 0.12620 0.13328 0.14229 0.14292 Eigenvalues --- 0.14465 0.15052 0.15919 0.17251 0.18143 Eigenvalues --- 0.19136 0.19916 0.23304 0.24496 0.26632 Eigenvalues --- 0.27841 0.28436 0.29248 0.30449 0.31574 Eigenvalues --- 0.33224 0.33340 0.33472 0.34027 0.34249 Eigenvalues --- 0.34285 0.34387 0.34467 0.34494 0.34819 Eigenvalues --- 0.34909 0.35077 0.35318 0.44878 0.51504 Eigenvalues --- 0.74240 0.79897 1.57411 Eigenvectors required to have negative eigenvalues: R13 R20 R12 D44 A15 1 -0.94505 0.18344 -0.08725 -0.06866 0.05909 D33 D41 D37 D29 A35 1 0.05846 0.05593 -0.05570 0.05448 0.05400 Angle between quadratic step and forces= 88.18 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00025530 RMS(Int)= 0.00000002 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 2.05920 0.00000 0.00000 0.00000 0.00000 2.05920 R2 2.05823 0.00000 0.00000 0.00000 0.00000 2.05823 R3 2.05863 0.00000 0.00000 0.00000 0.00000 2.05863 R4 2.87187 0.00000 0.00000 0.00000 0.00000 2.87188 R5 2.95774 0.00000 0.00000 -0.00002 -0.00002 2.95772 R6 2.87585 0.00000 0.00000 0.00000 0.00000 2.87585 R7 2.71283 -0.00001 0.00000 0.00000 0.00000 2.71283 R8 2.05736 0.00000 0.00000 0.00000 0.00000 2.05736 R9 2.06452 0.00000 0.00000 0.00000 0.00000 2.06452 R10 2.84617 0.00000 0.00000 0.00000 0.00000 2.84618 R11 2.84269 0.00000 0.00000 0.00000 0.00000 2.84269 R12 2.61966 0.00000 0.00000 -0.00001 -0.00001 2.61965 R13 2.28110 0.00000 0.00000 -0.00003 -0.00003 2.28107 R14 2.05766 0.00000 0.00000 0.00000 0.00000 2.05766 R15 2.05380 0.00000 0.00000 0.00000 0.00000 2.05380 R16 2.06677 0.00000 0.00000 0.00000 0.00000 2.06677 R17 2.05726 0.00000 0.00000 0.00000 0.00000 2.05726 R18 2.06095 0.00000 0.00000 0.00000 0.00000 2.06095 R19 2.05880 0.00000 0.00000 0.00000 0.00000 2.05880 R20 2.61684 0.00000 0.00000 0.00001 0.00001 2.61685 R21 1.82469 0.00000 0.00000 0.00000 0.00000 1.82469 R22 2.68739 0.00000 0.00000 0.00001 0.00001 2.68740 A1 1.89944 0.00000 0.00000 0.00000 0.00000 1.89944 A2 1.89312 0.00000 0.00000 0.00000 0.00000 1.89312 A3 1.91672 0.00000 0.00000 0.00000 0.00000 1.91672 A4 1.90122 0.00000 0.00000 0.00000 0.00000 1.90121 A5 1.92679 0.00000 0.00000 0.00000 0.00000 1.92679 A6 1.92598 0.00000 0.00000 -0.00001 -0.00001 1.92598 A7 1.94618 0.00000 0.00000 0.00001 0.00001 1.94620 A8 1.94979 0.00000 0.00000 0.00000 0.00000 1.94979 A9 1.80240 0.00000 0.00000 0.00000 0.00000 1.80240 A10 1.93111 0.00000 0.00000 -0.00001 -0.00001 1.93110 A11 1.90918 -0.00001 0.00000 0.00000 0.00000 1.90918 A12 1.92100 0.00000 0.00000 -0.00001 -0.00001 1.92099 A13 1.91493 0.00000 0.00000 0.00002 0.00002 1.91496 A14 1.90420 0.00000 0.00000 -0.00001 -0.00001 1.90419 A15 1.98147 -0.00001 0.00000 -0.00002 -0.00002 1.98145 A16 1.87458 0.00000 0.00000 0.00001 0.00001 1.87459 A17 1.87873 0.00000 0.00000 0.00000 0.00000 1.87872 A18 1.90692 0.00000 0.00000 0.00001 0.00001 1.90693 A19 2.07121 0.00000 0.00000 -0.00001 -0.00001 2.07120 A20 1.87430 0.00000 0.00000 0.00001 0.00001 1.87431 A21 2.02361 0.00000 0.00000 0.00000 0.00000 2.02361 A22 1.92030 0.00000 0.00000 0.00000 0.00000 1.92030 A23 1.93214 0.00000 0.00000 0.00000 0.00000 1.93214 A24 1.92175 0.00000 0.00000 0.00000 0.00000 1.92174 A25 1.90048 0.00000 0.00000 0.00000 0.00000 1.90048 A26 1.89374 0.00000 0.00000 0.00000 0.00000 1.89374 A27 1.89473 0.00000 0.00000 0.00000 0.00000 1.89473 A28 1.92645 0.00000 0.00000 -0.00002 -0.00002 1.92643 A29 1.92131 0.00000 0.00000 0.00001 0.00001 1.92132 A30 1.92378 0.00000 0.00000 0.00001 0.00001 1.92379 A31 1.89701 0.00000 0.00000 0.00000 0.00000 1.89700 A32 1.89836 0.00000 0.00000 0.00001 0.00001 1.89837 A33 1.89633 0.00000 0.00000 0.00000 0.00000 1.89633 A34 1.91874 -0.00002 0.00000 -0.00001 -0.00001 1.91873 A35 1.71419 -0.00001 0.00000 -0.00003 -0.00003 1.71416 A36 1.91771 0.00000 0.00000 0.00001 0.00001 1.91771 A37 1.75954 0.00000 0.00000 0.00000 0.00000 1.75953 D1 -1.11806 0.00000 0.00000 -0.00014 -0.00014 -1.11819 D2 1.05298 0.00000 0.00000 -0.00014 -0.00014 1.05284 D3 3.11686 0.00000 0.00000 -0.00014 -0.00014 3.11672 D4 0.97639 0.00000 0.00000 -0.00013 -0.00013 0.97626 D5 -3.13576 0.00000 0.00000 -0.00013 -0.00013 -3.13589 D6 -1.07188 0.00000 0.00000 -0.00014 -0.00014 -1.07202 D7 3.07901 0.00000 0.00000 -0.00013 -0.00013 3.07887 D8 -1.03314 0.00000 0.00000 -0.00013 -0.00013 -1.03328 D9 1.03074 0.00000 0.00000 -0.00014 -0.00014 1.03060 D10 2.20785 0.00000 0.00000 0.00037 0.00037 2.20821 D11 0.15859 0.00000 0.00000 0.00036 0.00036 0.15895 D12 -1.97258 0.00000 0.00000 0.00037 0.00037 -1.97222 D13 0.02636 0.00000 0.00000 0.00036 0.00036 0.02672 D14 -2.02290 0.00000 0.00000 0.00035 0.00035 -2.02255 D15 2.12911 0.00000 0.00000 0.00036 0.00036 2.12947 D16 -2.09277 0.00000 0.00000 0.00038 0.00038 -2.09239 D17 2.14116 0.00000 0.00000 0.00036 0.00036 2.14153 D18 0.00998 0.00000 0.00000 0.00038 0.00038 0.01036 D19 3.03720 0.00000 0.00000 -0.00016 -0.00016 3.03704 D20 -1.15183 0.00000 0.00000 -0.00017 -0.00017 -1.15200 D21 0.93978 0.00000 0.00000 -0.00016 -0.00016 0.93963 D22 -1.06654 0.00000 0.00000 -0.00014 -0.00014 -1.06668 D23 1.02761 0.00000 0.00000 -0.00015 -0.00015 1.02746 D24 3.11923 0.00000 0.00000 -0.00014 -0.00014 3.11908 D25 1.04559 0.00000 0.00000 -0.00015 -0.00015 1.04544 D26 3.13974 0.00000 0.00000 -0.00016 -0.00016 3.13958 D27 -1.05182 0.00000 0.00000 -0.00015 -0.00015 -1.05198 D28 3.02376 0.00000 0.00000 -0.00018 -0.00018 3.02358 D29 0.94965 0.00000 0.00000 -0.00020 -0.00020 0.94945 D30 -1.17557 0.00000 0.00000 -0.00018 -0.00018 -1.17576 D31 -2.63727 0.00000 0.00000 -0.00025 -0.00025 -2.63752 D32 1.30839 0.00000 0.00000 -0.00025 -0.00025 1.30814 D33 -0.51419 0.00000 0.00000 -0.00023 -0.00023 -0.51443 D34 -2.85172 0.00000 0.00000 -0.00024 -0.00024 -2.85196 D35 1.51624 0.00000 0.00000 -0.00023 -0.00023 1.51602 D36 -0.82128 0.00000 0.00000 -0.00023 -0.00023 -0.82151 D37 1.02403 0.00000 0.00000 -0.00005 -0.00005 1.02397 D38 3.12548 0.00000 0.00000 -0.00005 -0.00005 3.12543 D39 -1.06247 0.00000 0.00000 -0.00005 -0.00005 -1.06252 D40 -2.98751 0.00000 0.00000 -0.00004 -0.00004 -2.98756 D41 -0.88606 0.00000 0.00000 -0.00004 -0.00004 -0.88610 D42 1.20918 0.00000 0.00000 -0.00005 -0.00005 1.20913 D43 -2.87812 0.00000 0.00000 0.00000 0.00000 -2.87812 D44 1.04266 0.00000 0.00000 -0.00001 -0.00001 1.04265 D45 -1.10188 0.00000 0.00000 -0.00009 -0.00009 -1.10197 D46 1.59645 0.00000 0.00000 0.00003 0.00003 1.59648 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000819 0.001800 YES RMS Displacement 0.000255 0.001200 YES Predicted change in Energy=-6.384546D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0897 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0892 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0894 -DE/DX = 0.0 ! ! R4 R(1,5) 1.5197 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5652 -DE/DX = 0.0 ! ! R6 R(5,15) 1.5218 -DE/DX = 0.0 ! ! R7 R(5,19) 1.4356 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0887 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0925 -DE/DX = 0.0 ! ! R10 R(6,9) 1.5061 -DE/DX = 0.0 ! ! R11 R(9,11) 1.5043 -DE/DX = 0.0 ! ! R12 R(9,22) 1.3863 -DE/DX = 0.0 ! ! R13 R(10,20) 1.2071 -DE/DX = 0.0 ! ! R14 R(11,12) 1.0889 -DE/DX = 0.0 ! ! R15 R(11,13) 1.0868 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0937 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0887 -DE/DX = 0.0 ! ! R18 R(15,17) 1.0906 -DE/DX = 0.0 ! ! R19 R(15,18) 1.0895 -DE/DX = 0.0 ! ! R20 R(19,20) 1.3848 -DE/DX = 0.0 ! ! R21 R(21,23) 0.9656 -DE/DX = 0.0 ! ! R22 R(22,23) 1.4221 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.8296 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.4677 -DE/DX = 0.0 ! ! A3 A(2,1,5) 109.8199 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.9317 -DE/DX = 0.0 ! ! A5 A(3,1,5) 110.3968 -DE/DX = 0.0 ! ! A6 A(4,1,5) 110.3508 -DE/DX = 0.0 ! ! A7 A(1,5,6) 111.508 -DE/DX = 0.0 ! ! A8 A(1,5,15) 111.7147 -DE/DX = 0.0 ! ! A9 A(1,5,19) 103.27 -DE/DX = 0.0 ! ! A10 A(6,5,15) 110.6444 -DE/DX = 0.0 ! ! A11 A(6,5,19) 109.3881 -DE/DX = 0.0 ! ! A12 A(15,5,19) 110.0652 -DE/DX = 0.0 ! ! A13 A(5,6,7) 109.7177 -DE/DX = 0.0 ! ! A14 A(5,6,8) 109.1028 -DE/DX = 0.0 ! ! A15 A(5,6,9) 113.5298 -DE/DX = 0.0 ! ! A16 A(7,6,8) 107.4055 -DE/DX = 0.0 ! ! A17 A(7,6,9) 107.6431 -DE/DX = 0.0 ! ! A18 A(8,6,9) 109.2584 -DE/DX = 0.0 ! ! A19 A(6,9,11) 118.6715 -DE/DX = 0.0 ! ! A20 A(6,9,22) 107.3896 -DE/DX = 0.0 ! ! A21 A(11,9,22) 115.9444 -DE/DX = 0.0 ! ! A22 A(9,11,12) 110.0252 -DE/DX = 0.0 ! ! A23 A(9,11,13) 110.7033 -DE/DX = 0.0 ! ! A24 A(9,11,14) 110.1079 -DE/DX = 0.0 ! ! A25 A(12,11,13) 108.8893 -DE/DX = 0.0 ! ! A26 A(12,11,14) 108.5035 -DE/DX = 0.0 ! ! A27 A(13,11,14) 108.5601 -DE/DX = 0.0 ! ! A28 A(5,15,16) 110.3776 -DE/DX = 0.0 ! ! A29 A(5,15,17) 110.0832 -DE/DX = 0.0 ! ! A30 A(5,15,18) 110.2246 -DE/DX = 0.0 ! ! A31 A(16,15,17) 108.6904 -DE/DX = 0.0 ! ! A32 A(16,15,18) 108.768 -DE/DX = 0.0 ! ! A33 A(17,15,18) 108.6516 -DE/DX = 0.0 ! ! A34 A(5,19,20) 109.9355 -DE/DX = 0.0 ! ! A35 A(10,20,19) 98.2158 -DE/DX = 0.0 ! ! A36 A(9,22,23) 109.8766 -DE/DX = 0.0 ! ! A37 A(21,23,22) 100.8139 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) -64.0599 -DE/DX = 0.0 ! ! D2 D(2,1,5,15) 60.3311 -DE/DX = 0.0 ! ! D3 D(2,1,5,19) 178.5829 -DE/DX = 0.0 ! ! D4 D(3,1,5,6) 55.9429 -DE/DX = 0.0 ! ! D5 D(3,1,5,15) -179.6661 -DE/DX = 0.0 ! ! D6 D(3,1,5,19) -61.4143 -DE/DX = 0.0 ! ! D7 D(4,1,5,6) 176.4142 -DE/DX = 0.0 ! ! D8 D(4,1,5,15) -59.1947 -DE/DX = 0.0 ! ! D9 D(4,1,5,19) 59.057 -DE/DX = 0.0 ! ! D10 D(1,5,6,7) 126.5003 -DE/DX = 0.0 ! ! D11 D(1,5,6,8) 9.0867 -DE/DX = 0.0 ! ! D12 D(1,5,6,9) -113.0208 -DE/DX = 0.0 ! ! D13 D(15,5,6,7) 1.5101 -DE/DX = 0.0 ! ! D14 D(15,5,6,8) -115.9034 -DE/DX = 0.0 ! ! D15 D(15,5,6,9) 121.9891 -DE/DX = 0.0 ! ! D16 D(19,5,6,7) -119.9069 -DE/DX = 0.0 ! ! D17 D(19,5,6,8) 122.6796 -DE/DX = 0.0 ! ! D18 D(19,5,6,9) 0.572 -DE/DX = 0.0 ! ! D19 D(1,5,15,16) 174.0188 -DE/DX = 0.0 ! ! D20 D(1,5,15,17) -65.9952 -DE/DX = 0.0 ! ! D21 D(1,5,15,18) 53.8456 -DE/DX = 0.0 ! ! D22 D(6,5,15,16) -61.1083 -DE/DX = 0.0 ! ! D23 D(6,5,15,17) 58.8778 -DE/DX = 0.0 ! ! D24 D(6,5,15,18) 178.7185 -DE/DX = 0.0 ! ! D25 D(19,5,15,16) 59.9081 -DE/DX = 0.0 ! ! D26 D(19,5,15,17) 179.8941 -DE/DX = 0.0 ! ! D27 D(19,5,15,18) -60.2651 -DE/DX = 0.0 ! ! D28 D(1,5,19,20) 173.2489 -DE/DX = 0.0 ! ! D29 D(6,5,19,20) 54.4111 -DE/DX = 0.0 ! ! D30 D(15,5,19,20) -67.3553 -DE/DX = 0.0 ! ! D31 D(5,6,9,11) -151.1047 -DE/DX = 0.0 ! ! D32 D(5,6,9,22) 74.9651 -DE/DX = 0.0 ! ! D33 D(7,6,9,11) -29.4611 -DE/DX = 0.0 ! ! D34 D(7,6,9,22) -163.3914 -DE/DX = 0.0 ! ! D35 D(8,6,9,11) 86.8743 -DE/DX = 0.0 ! ! D36 D(8,6,9,22) -47.056 -DE/DX = 0.0 ! ! D37 D(6,9,11,12) 58.6723 -DE/DX = 0.0 ! ! D38 D(6,9,11,13) 179.0771 -DE/DX = 0.0 ! ! D39 D(6,9,11,14) -60.875 -DE/DX = 0.0 ! ! D40 D(22,9,11,12) -171.172 -DE/DX = 0.0 ! ! D41 D(22,9,11,13) -50.7672 -DE/DX = 0.0 ! ! D42 D(22,9,11,14) 69.2807 -DE/DX = 0.0 ! ! D43 D(6,9,22,23) -164.9041 -DE/DX = 0.0 ! ! D44 D(11,9,22,23) 59.7398 -DE/DX = 0.0 ! ! D45 D(5,19,20,10) -63.1333 -DE/DX = 0.0 ! ! 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LOSE THEIR MEMORIES. -- PETER'S THEORY OF RECIPROCAL INHIBITION OF FISCAL RECALL Job cpu time: 7 days 15 hours 52 minutes 9.8 seconds. File lengths (MBytes): RWF= 1883 Int= 0 D2E= 0 Chk= 59 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 27 18:28:13 2017.