Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/7343676/Gau-54640.inp" -scrdir="/scratch/7343676/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 54645. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 25-Aug-2017 ****************************************** %mem=36gb %nprocshared=12 Will use up to 12 processors via shared memory. %chk=23-hp-rs-16ooh-avtz-14-ts040.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 0.46386 1.48681 -1.40368 1 -0.544 1.80753 -1.68609 1 1.12903 2.35445 -1.47578 1 0.80268 0.72003 -2.10276 6 0.46504 0.96804 0.02585 1 0.08079 1.72463 0.72546 6 -0.34265 -0.32849 0.3426 1 0.58557 -0.56998 1.3004 6 -1.73334 -0.21322 0.93409 1 -1.6529 0.4013 1.83922 1 -2.05056 -1.21273 1.25492 6 -2.7945 0.38412 -0.01118 1 -2.88313 -0.20623 -0.9288 1 -3.7716 0.3929 0.4846 1 -2.55362 1.41658 -0.28813 8 1.81563 0.64778 0.38969 8 1.70204 -0.09185 1.6098 1 1.54478 -1.63256 -0.38492 8 -0.3529 -1.34515 -0.58849 8 0.95553 -1.58322 -1.16903 Add virtual bond connecting atoms C7 and H8 Dist= 2.56D+00. Add virtual bond connecting atoms O17 and H8 Dist= 2.37D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0947 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0956 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0915 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.5208 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.0998 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.56 calculate D2E/DX2 analytically ! ! R7 R(5,16) 1.4349 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.3555 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.5156 calculate D2E/DX2 analytically ! ! R10 R(7,19) 1.3786 calculate D2E/DX2 analytically ! ! R11 R(8,17) 1.2533 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.097 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.0966 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.5416 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.0947 calculate D2E/DX2 analytically ! ! R16 R(12,14) 1.0957 calculate D2E/DX2 analytically ! ! R17 R(12,15) 1.0958 calculate D2E/DX2 analytically ! ! R18 R(16,17) 1.4313 calculate D2E/DX2 analytically ! ! R19 R(18,20) 0.9821 calculate D2E/DX2 analytically ! ! R20 R(19,20) 1.4511 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 108.0569 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 109.0482 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 110.0691 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 109.0077 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 109.3611 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 111.2329 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 111.2862 calculate D2E/DX2 analytically ! ! A8 A(1,5,7) 118.2921 calculate D2E/DX2 analytically ! ! A9 A(1,5,16) 108.3736 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 105.1706 calculate D2E/DX2 analytically ! ! A11 A(6,5,16) 108.7295 calculate D2E/DX2 analytically ! ! A12 A(7,5,16) 104.4974 calculate D2E/DX2 analytically ! ! A13 A(5,7,8) 86.3875 calculate D2E/DX2 analytically ! ! A14 A(5,7,9) 119.4117 calculate D2E/DX2 analytically ! ! A15 A(5,7,19) 118.6598 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 111.4766 calculate D2E/DX2 analytically ! ! A17 A(8,7,19) 110.5449 calculate D2E/DX2 analytically ! ! A18 A(9,7,19) 108.2304 calculate D2E/DX2 analytically ! ! A19 A(7,8,17) 135.7653 calculate D2E/DX2 analytically ! ! A20 A(7,9,10) 107.2975 calculate D2E/DX2 analytically ! ! A21 A(7,9,11) 108.0755 calculate D2E/DX2 analytically ! ! A22 A(7,9,12) 114.9473 calculate D2E/DX2 analytically ! ! A23 A(10,9,11) 106.8819 calculate D2E/DX2 analytically ! ! A24 A(10,9,12) 109.8381 calculate D2E/DX2 analytically ! ! A25 A(11,9,12) 109.478 calculate D2E/DX2 analytically ! ! A26 A(9,12,13) 111.1468 calculate D2E/DX2 analytically ! ! A27 A(9,12,14) 109.8461 calculate D2E/DX2 analytically ! ! A28 A(9,12,15) 111.639 calculate D2E/DX2 analytically ! ! A29 A(13,12,14) 108.1438 calculate D2E/DX2 analytically ! ! A30 A(13,12,15) 108.3038 calculate D2E/DX2 analytically ! ! A31 A(14,12,15) 107.629 calculate D2E/DX2 analytically ! ! A32 A(5,16,17) 104.8787 calculate D2E/DX2 analytically ! ! A33 A(8,17,16) 93.2905 calculate D2E/DX2 analytically ! ! A34 A(7,19,20) 112.6114 calculate D2E/DX2 analytically ! ! A35 A(18,20,19) 103.2873 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,6) -56.4505 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,7) 65.4649 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,16) -175.9573 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,6) 62.1145 calculate D2E/DX2 analytically ! ! D5 D(3,1,5,7) -175.97 calculate D2E/DX2 analytically ! ! D6 D(3,1,5,16) -57.3923 calculate D2E/DX2 analytically ! ! D7 D(4,1,5,6) -177.4287 calculate D2E/DX2 analytically ! ! D8 D(4,1,5,7) -55.5133 calculate D2E/DX2 analytically ! ! D9 D(4,1,5,16) 63.0644 calculate D2E/DX2 analytically ! ! D10 D(1,5,7,8) 149.2713 calculate D2E/DX2 analytically ! ! D11 D(1,5,7,9) -98.0516 calculate D2E/DX2 analytically ! ! D12 D(1,5,7,19) 37.7879 calculate D2E/DX2 analytically ! ! D13 D(6,5,7,8) -85.7614 calculate D2E/DX2 analytically ! ! D14 D(6,5,7,9) 26.9157 calculate D2E/DX2 analytically ! ! D15 D(6,5,7,19) 162.7552 calculate D2E/DX2 analytically ! ! D16 D(16,5,7,8) 28.6789 calculate D2E/DX2 analytically ! ! D17 D(16,5,7,9) 141.356 calculate D2E/DX2 analytically ! ! D18 D(16,5,7,19) -82.8044 calculate D2E/DX2 analytically ! ! D19 D(1,5,16,17) -167.8315 calculate D2E/DX2 analytically ! ! D20 D(6,5,16,17) 71.0686 calculate D2E/DX2 analytically ! ! D21 D(7,5,16,17) -40.8373 calculate D2E/DX2 analytically ! ! D22 D(5,7,8,17) -11.1846 calculate D2E/DX2 analytically ! ! D23 D(9,7,8,17) -131.4453 calculate D2E/DX2 analytically ! ! D24 D(19,7,8,17) 108.1259 calculate D2E/DX2 analytically ! ! D25 D(5,7,9,10) -54.5811 calculate D2E/DX2 analytically ! ! D26 D(5,7,9,11) -169.5159 calculate D2E/DX2 analytically ! ! D27 D(5,7,9,12) 67.8906 calculate D2E/DX2 analytically ! ! D28 D(8,7,9,10) 43.7024 calculate D2E/DX2 analytically ! ! D29 D(8,7,9,11) -71.2324 calculate D2E/DX2 analytically ! ! D30 D(8,7,9,12) 166.174 calculate D2E/DX2 analytically ! ! D31 D(19,7,9,10) 165.4813 calculate D2E/DX2 analytically ! ! D32 D(19,7,9,11) 50.5466 calculate D2E/DX2 analytically ! ! D33 D(19,7,9,12) -72.047 calculate D2E/DX2 analytically ! ! D34 D(5,7,19,20) 42.6158 calculate D2E/DX2 analytically ! ! D35 D(8,7,19,20) -54.7475 calculate D2E/DX2 analytically ! ! D36 D(9,7,19,20) -177.0977 calculate D2E/DX2 analytically ! ! D37 D(7,8,17,16) -12.0125 calculate D2E/DX2 analytically ! ! D38 D(7,9,12,13) 58.1673 calculate D2E/DX2 analytically ! ! D39 D(7,9,12,14) 177.8095 calculate D2E/DX2 analytically ! ! D40 D(7,9,12,15) -62.8779 calculate D2E/DX2 analytically ! ! D41 D(10,9,12,13) 179.2616 calculate D2E/DX2 analytically ! ! D42 D(10,9,12,14) -61.0963 calculate D2E/DX2 analytically ! ! D43 D(10,9,12,15) 58.2163 calculate D2E/DX2 analytically ! ! D44 D(11,9,12,13) -63.6695 calculate D2E/DX2 analytically ! ! D45 D(11,9,12,14) 55.9726 calculate D2E/DX2 analytically ! ! D46 D(11,9,12,15) 175.2852 calculate D2E/DX2 analytically ! ! D47 D(5,16,17,8) 30.5864 calculate D2E/DX2 analytically ! ! D48 D(7,19,20,18) 48.5264 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 113 maximum allowed number of steps= 120. 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 0.463860 1.486811 -1.403682 2 1 0 -0.544003 1.807529 -1.686088 3 1 0 1.129031 2.354449 -1.475778 4 1 0 0.802679 0.720032 -2.102760 5 6 0 0.465041 0.968039 0.025853 6 1 0 0.080786 1.724628 0.725461 7 6 0 -0.342647 -0.328493 0.342597 8 1 0 0.585569 -0.569981 1.300400 9 6 0 -1.733336 -0.213216 0.934094 10 1 0 -1.652896 0.401296 1.839224 11 1 0 -2.050555 -1.212733 1.254919 12 6 0 -2.794503 0.384123 -0.011180 13 1 0 -2.883129 -0.206230 -0.928800 14 1 0 -3.771595 0.392898 0.484604 15 1 0 -2.553616 1.416583 -0.288134 16 8 0 1.815634 0.647777 0.389687 17 8 0 1.702036 -0.091851 1.609798 18 1 0 1.544780 -1.632560 -0.384924 19 8 0 -0.352896 -1.345146 -0.588485 20 8 0 0.955533 -1.583217 -1.169026 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094715 0.000000 3 H 1.095649 1.772680 0.000000 4 H 1.091539 1.780398 1.780711 0.000000 5 C 1.520755 2.157233 2.148933 2.169447 0.000000 6 H 2.176362 2.492549 2.518123 3.086936 1.099786 7 C 2.644858 2.952744 3.559565 2.896713 1.560026 8 H 3.399598 3.980904 4.068760 3.645925 2.001125 9 C 3.630834 3.516145 4.538010 4.065071 2.655772 10 H 4.021870 3.954107 4.747964 4.655178 2.845201 11 H 4.547305 4.476740 5.503750 4.811500 3.548886 12 C 3.711053 3.145815 4.628321 4.174597 3.311640 13 H 3.780772 3.178084 4.791001 3.977603 3.674304 14 H 4.764593 4.138893 5.630889 5.265496 4.300038 15 H 3.217847 2.479044 3.981454 3.878501 3.067910 16 O 2.397383 3.349889 2.619945 2.691392 1.434937 17 O 3.620265 4.417601 3.979133 3.905264 2.272093 18 H 3.454958 4.229687 4.154401 3.006054 2.845644 19 O 3.058041 3.343742 4.082940 2.809509 2.529280 20 O 3.117993 3.743410 3.953405 2.490016 2.859585 6 7 8 9 10 6 H 0.000000 7 C 2.131006 0.000000 8 H 2.418800 1.355466 0.000000 9 C 2.662669 1.515643 2.374612 0.000000 10 H 2.448944 2.118782 2.498887 1.096976 0.000000 11 H 3.667565 2.128653 2.713733 1.096627 1.761997 12 C 3.256821 2.577708 3.749059 1.541568 2.174294 13 H 3.905072 2.843492 4.139265 2.189166 3.089420 14 H 4.083180 3.506887 4.536247 2.173457 2.514747 15 H 2.839426 2.886433 4.040341 2.196121 2.523441 16 O 2.069311 2.369282 1.955861 3.692272 3.767308 17 O 2.590386 2.417132 1.253329 3.503296 3.398735 18 H 3.827133 2.406711 2.211216 3.807938 4.394148 19 O 3.367202 1.378623 2.247106 2.346301 3.260955 20 O 3.911023 2.354699 2.694733 3.678319 4.448793 11 12 13 14 15 11 H 0.000000 12 C 2.169427 0.000000 13 H 2.544574 1.094714 0.000000 14 H 2.476573 1.095713 1.773707 0.000000 15 H 3.089884 1.095766 1.775543 1.768764 0.000000 16 O 4.376933 4.635037 4.954403 5.593845 4.487856 17 O 3.932462 4.803435 5.242261 5.609071 4.897764 18 H 3.973886 4.799591 4.683652 5.755207 5.109158 19 O 2.509525 3.047146 2.795536 3.982439 3.544083 20 O 3.879347 4.390194 4.085233 5.383796 4.699883 16 17 18 19 20 16 O 0.000000 17 O 1.431302 0.000000 18 H 2.423494 2.525357 0.000000 19 O 3.103399 3.259746 1.930082 0.000000 20 O 2.854241 3.240880 0.982071 1.451100 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.463860 -1.486811 -1.403682 2 1 0 0.544003 -1.807529 -1.686088 3 1 0 -1.129031 -2.354449 -1.475778 4 1 0 -0.802679 -0.720032 -2.102760 5 6 0 -0.465041 -0.968039 0.025853 6 1 0 -0.080786 -1.724628 0.725461 7 6 0 0.342647 0.328493 0.342597 8 1 0 -0.585569 0.569981 1.300400 9 6 0 1.733336 0.213216 0.934094 10 1 0 1.652896 -0.401296 1.839224 11 1 0 2.050555 1.212733 1.254919 12 6 0 2.794503 -0.384123 -0.011180 13 1 0 2.883129 0.206230 -0.928800 14 1 0 3.771595 -0.392898 0.484604 15 1 0 2.553616 -1.416583 -0.288134 16 8 0 -1.815634 -0.647777 0.389687 17 8 0 -1.702036 0.091851 1.609798 18 1 0 -1.544780 1.632560 -0.384924 19 8 0 0.352896 1.345146 -0.588485 20 8 0 -0.955533 1.583217 -1.169026 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9369089 1.2210152 1.1673306 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 515.1613530976 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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 = 515.1486827375 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.71D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 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) = -497.810845181 A.U. after 20 cycles NFock= 20 Conv=0.48D-08 -V/T= 2.0064 = 0.0000 = 0.0000 = 0.5000 = 0.7593 S= 0.5046 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7593, after 0.7500 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 667 NBasis= 667 NAE= 37 NBE= 36 NFC= 0 NFV= 0 NROrb= 667 NOA= 37 NOB= 36 NVA= 630 NVB= 631 **** Warning!!: The largest alpha MO coefficient is 0.80837727D+02 **** Warning!!: The largest beta MO coefficient is 0.83877077D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 Differentiating once with respect to nuclear coordinates. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 7.31D-14 1.59D-09 XBig12= 2.05D-01 1.03D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 7.31D-14 1.59D-09 XBig12= 1.54D-02 2.12D-02. 57 vectors produced by pass 2 Test12= 7.31D-14 1.59D-09 XBig12= 5.92D-04 2.93D-03. 57 vectors produced by pass 3 Test12= 7.31D-14 1.59D-09 XBig12= 1.07D-05 3.88D-04. 57 vectors produced by pass 4 Test12= 7.31D-14 1.59D-09 XBig12= 1.67D-07 4.69D-05. 57 vectors produced by pass 5 Test12= 7.31D-14 1.59D-09 XBig12= 2.43D-09 4.60D-06. 57 vectors produced by pass 6 Test12= 7.31D-14 1.59D-09 XBig12= 3.09D-11 5.92D-07. 50 vectors produced by pass 7 Test12= 7.31D-14 1.59D-09 XBig12= 3.50D-13 4.92D-08. 24 vectors produced by pass 8 Test12= 7.31D-14 1.59D-09 XBig12= 2.95D-14 9.90D-09. 15 vectors produced by pass 9 Test12= 7.31D-14 1.59D-09 XBig12= 1.46D-14 7.86D-09. 13 vectors produced by pass 10 Test12= 7.31D-14 1.59D-09 XBig12= 9.81D-15 4.94D-09. 12 vectors produced by pass 11 Test12= 7.31D-14 1.59D-09 XBig12= 1.36D-14 6.15D-09. 9 vectors produced by pass 12 Test12= 7.31D-14 1.59D-09 XBig12= 6.63D-15 4.07D-09. 9 vectors produced by pass 13 Test12= 7.31D-14 1.59D-09 XBig12= 8.43D-15 3.93D-09. 9 vectors produced by pass 14 Test12= 7.31D-14 1.59D-09 XBig12= 1.50D-14 6.37D-09. 5 vectors produced by pass 15 Test12= 7.31D-14 1.59D-09 XBig12= 3.60D-15 3.74D-09. 5 vectors produced by pass 16 Test12= 7.31D-14 1.59D-09 XBig12= 1.54D-14 5.04D-09. 5 vectors produced by pass 17 Test12= 7.31D-14 1.59D-09 XBig12= 5.34D-15 4.46D-09. 5 vectors produced by pass 18 Test12= 7.31D-14 1.59D-09 XBig12= 1.36D-14 5.30D-09. 5 vectors produced by pass 19 Test12= 7.31D-14 1.59D-09 XBig12= 1.00D-14 4.42D-09. 5 vectors produced by pass 20 Test12= 7.31D-14 1.59D-09 XBig12= 1.67D-14 6.16D-09. 5 vectors produced by pass 21 Test12= 7.31D-14 1.59D-09 XBig12= 1.76D-14 6.11D-09. 3 vectors produced by pass 22 Test12= 7.31D-14 1.59D-09 XBig12= 5.31D-15 3.70D-09. 3 vectors produced by pass 23 Test12= 7.31D-14 1.59D-09 XBig12= 3.77D-15 2.85D-09. 2 vectors produced by pass 24 Test12= 7.31D-14 1.59D-09 XBig12= 4.02D-15 4.35D-09. InvSVY: IOpt=1 It= 1 EMax= 9.99D-16 Solved reduced A of dimension 583 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.36295 -19.33274 -19.31846 -19.30887 -10.38479 Alpha occ. eigenvalues -- -10.37022 -10.31835 -10.29932 -10.29417 -1.26406 Alpha occ. eigenvalues -- -1.22748 -1.05767 -0.98839 -0.90836 -0.85868 Alpha occ. eigenvalues -- -0.80578 -0.73913 -0.70410 -0.64010 -0.62862 Alpha occ. eigenvalues -- -0.59324 -0.57863 -0.55061 -0.53921 -0.53449 Alpha occ. eigenvalues -- -0.51393 -0.50210 -0.49326 -0.47952 -0.47579 Alpha occ. eigenvalues -- -0.45834 -0.44797 -0.43799 -0.42578 -0.39869 Alpha occ. eigenvalues -- -0.34588 -0.31193 Alpha virt. eigenvalues -- 0.02576 0.03379 0.03910 0.04039 0.05040 Alpha virt. eigenvalues -- 0.05485 0.05794 0.05972 0.06678 0.07106 Alpha virt. eigenvalues -- 0.08051 0.08382 0.09223 0.10598 0.10724 Alpha virt. eigenvalues -- 0.11337 0.11577 0.11899 0.12048 0.12515 Alpha virt. eigenvalues -- 0.12975 0.13395 0.13859 0.14451 0.14814 Alpha virt. eigenvalues -- 0.15018 0.15524 0.16255 0.16837 0.17579 Alpha virt. eigenvalues -- 0.18455 0.18865 0.19157 0.19854 0.20233 Alpha virt. eigenvalues -- 0.20640 0.20851 0.21170 0.22101 0.22948 Alpha virt. eigenvalues -- 0.23641 0.23929 0.24296 0.24826 0.25209 Alpha virt. eigenvalues -- 0.25738 0.25918 0.27407 0.27584 0.27934 Alpha virt. eigenvalues -- 0.28325 0.28818 0.28968 0.29605 0.30011 Alpha virt. eigenvalues -- 0.30339 0.31416 0.32035 0.32165 0.32607 Alpha virt. eigenvalues -- 0.33422 0.33631 0.34425 0.34897 0.35057 Alpha virt. eigenvalues -- 0.35312 0.35916 0.37097 0.37170 0.37486 Alpha virt. eigenvalues -- 0.38299 0.38321 0.38585 0.39418 0.40078 Alpha virt. eigenvalues -- 0.40556 0.41157 0.41774 0.42636 0.43091 Alpha virt. eigenvalues -- 0.43266 0.43874 0.44005 0.44573 0.45218 Alpha virt. eigenvalues -- 0.45524 0.45846 0.46384 0.46779 0.47214 Alpha virt. eigenvalues -- 0.47741 0.48675 0.48995 0.49115 0.49877 Alpha virt. eigenvalues -- 0.50513 0.50798 0.52007 0.52364 0.52726 Alpha virt. eigenvalues -- 0.53324 0.53914 0.54375 0.55200 0.55373 Alpha virt. eigenvalues -- 0.56052 0.56627 0.56814 0.57534 0.58549 Alpha virt. eigenvalues -- 0.58881 0.59604 0.59750 0.60342 0.61280 Alpha virt. eigenvalues -- 0.61660 0.62540 0.63267 0.63614 0.64397 Alpha virt. eigenvalues -- 0.66008 0.66310 0.67043 0.67668 0.68735 Alpha virt. eigenvalues -- 0.70231 0.70724 0.70771 0.72082 0.73369 Alpha virt. eigenvalues -- 0.74181 0.74290 0.75465 0.75991 0.76975 Alpha virt. eigenvalues -- 0.77481 0.77881 0.78061 0.79164 0.79526 Alpha virt. eigenvalues -- 0.80148 0.80423 0.80845 0.81834 0.82640 Alpha virt. eigenvalues -- 0.83204 0.84315 0.85095 0.85639 0.86482 Alpha virt. eigenvalues -- 0.86863 0.87738 0.88163 0.89032 0.89472 Alpha virt. eigenvalues -- 0.90075 0.90289 0.90825 0.91573 0.92353 Alpha virt. eigenvalues -- 0.92503 0.93456 0.94357 0.94966 0.95028 Alpha virt. eigenvalues -- 0.96192 0.97098 0.97651 0.98496 0.98936 Alpha virt. eigenvalues -- 0.99672 0.99949 1.01008 1.01837 1.02129 Alpha virt. eigenvalues -- 1.03087 1.03543 1.03729 1.04526 1.05023 Alpha virt. eigenvalues -- 1.05762 1.06565 1.07156 1.07670 1.08558 Alpha virt. eigenvalues -- 1.09518 1.10564 1.11030 1.11182 1.11975 Alpha virt. eigenvalues -- 1.12490 1.13149 1.13820 1.14784 1.15432 Alpha virt. eigenvalues -- 1.15522 1.16535 1.17210 1.17540 1.18435 Alpha virt. eigenvalues -- 1.19285 1.20612 1.20746 1.21313 1.22006 Alpha virt. eigenvalues -- 1.22319 1.24274 1.25257 1.26370 1.26930 Alpha virt. eigenvalues -- 1.27266 1.27767 1.29054 1.29287 1.30413 Alpha virt. eigenvalues -- 1.31982 1.32614 1.33251 1.33695 1.34713 Alpha virt. eigenvalues -- 1.35486 1.36386 1.36784 1.37640 1.39160 Alpha virt. eigenvalues -- 1.39388 1.40608 1.41396 1.41750 1.43144 Alpha virt. eigenvalues -- 1.43459 1.44463 1.45608 1.46733 1.47288 Alpha virt. eigenvalues -- 1.47344 1.48340 1.49188 1.49773 1.50881 Alpha virt. eigenvalues -- 1.51047 1.52227 1.53426 1.53554 1.54304 Alpha virt. eigenvalues -- 1.55175 1.55900 1.57100 1.57510 1.58306 Alpha virt. eigenvalues -- 1.58668 1.59291 1.59607 1.60452 1.60969 Alpha virt. eigenvalues -- 1.61321 1.62957 1.63430 1.64510 1.65329 Alpha virt. eigenvalues -- 1.66386 1.66899 1.68013 1.68236 1.68717 Alpha virt. eigenvalues -- 1.69407 1.69444 1.70486 1.71159 1.71764 Alpha virt. eigenvalues -- 1.72017 1.73381 1.73867 1.75682 1.75863 Alpha virt. eigenvalues -- 1.77338 1.78456 1.79531 1.80530 1.81081 Alpha virt. eigenvalues -- 1.81583 1.81873 1.83235 1.83773 1.85359 Alpha virt. eigenvalues -- 1.86141 1.87205 1.88140 1.88640 1.89593 Alpha virt. eigenvalues -- 1.91606 1.92300 1.93508 1.94146 1.95503 Alpha virt. eigenvalues -- 1.96198 1.96913 1.98119 1.98769 1.99603 Alpha virt. eigenvalues -- 2.02057 2.02949 2.04082 2.05419 2.06148 Alpha virt. eigenvalues -- 2.07577 2.08047 2.08812 2.10167 2.11188 Alpha virt. eigenvalues -- 2.12473 2.12748 2.13759 2.15087 2.16592 Alpha virt. eigenvalues -- 2.17093 2.17754 2.18618 2.20571 2.21521 Alpha virt. eigenvalues -- 2.22233 2.22914 2.24911 2.26572 2.26901 Alpha virt. eigenvalues -- 2.28269 2.28663 2.29866 2.30485 2.31290 Alpha virt. eigenvalues -- 2.32024 2.34330 2.35442 2.36835 2.37756 Alpha virt. eigenvalues -- 2.40509 2.41591 2.42973 2.43305 2.45092 Alpha virt. eigenvalues -- 2.46458 2.47154 2.48568 2.51648 2.52859 Alpha virt. eigenvalues -- 2.53987 2.55407 2.57473 2.58209 2.59806 Alpha virt. eigenvalues -- 2.62311 2.63326 2.64480 2.66483 2.68074 Alpha virt. eigenvalues -- 2.68694 2.69908 2.71215 2.71980 2.75176 Alpha virt. eigenvalues -- 2.78081 2.79859 2.81951 2.84034 2.84847 Alpha virt. eigenvalues -- 2.87107 2.88218 2.89959 2.90722 2.92228 Alpha virt. eigenvalues -- 2.93385 2.96571 2.97803 2.98567 3.01765 Alpha virt. eigenvalues -- 3.03693 3.05291 3.08639 3.09650 3.12927 Alpha virt. eigenvalues -- 3.15914 3.16826 3.18187 3.18443 3.20698 Alpha virt. eigenvalues -- 3.22541 3.23613 3.24402 3.25426 3.27855 Alpha virt. eigenvalues -- 3.29255 3.30489 3.31625 3.33073 3.35050 Alpha virt. eigenvalues -- 3.36889 3.37024 3.38799 3.41639 3.42371 Alpha virt. eigenvalues -- 3.43445 3.44528 3.45127 3.46963 3.47894 Alpha virt. eigenvalues -- 3.48517 3.49593 3.51046 3.52372 3.53438 Alpha virt. eigenvalues -- 3.54457 3.56232 3.57820 3.59345 3.60721 Alpha virt. eigenvalues -- 3.62124 3.63858 3.65470 3.66190 3.68124 Alpha virt. eigenvalues -- 3.69067 3.69974 3.70958 3.71353 3.72895 Alpha virt. eigenvalues -- 3.74300 3.75419 3.76795 3.77302 3.78325 Alpha virt. eigenvalues -- 3.80130 3.81966 3.82847 3.83623 3.84851 Alpha virt. eigenvalues -- 3.86775 3.87700 3.88972 3.90539 3.91759 Alpha virt. eigenvalues -- 3.92512 3.94505 3.94920 3.96420 3.98594 Alpha virt. eigenvalues -- 4.00323 4.01120 4.01983 4.04069 4.05365 Alpha virt. eigenvalues -- 4.06272 4.07246 4.09462 4.10639 4.11885 Alpha virt. eigenvalues -- 4.12913 4.14282 4.16744 4.17685 4.19358 Alpha virt. eigenvalues -- 4.20533 4.21948 4.24113 4.24914 4.27124 Alpha virt. eigenvalues -- 4.28187 4.29301 4.31218 4.33109 4.33472 Alpha virt. eigenvalues -- 4.35977 4.36393 4.37307 4.39156 4.40296 Alpha virt. eigenvalues -- 4.40682 4.41255 4.44951 4.47632 4.48841 Alpha virt. eigenvalues -- 4.50307 4.52667 4.53438 4.54114 4.56252 Alpha virt. eigenvalues -- 4.57270 4.59290 4.60173 4.60796 4.62037 Alpha virt. eigenvalues -- 4.63496 4.64142 4.65190 4.67680 4.68918 Alpha virt. eigenvalues -- 4.69396 4.70981 4.73134 4.74429 4.76406 Alpha virt. eigenvalues -- 4.77965 4.79669 4.82082 4.84279 4.86234 Alpha virt. eigenvalues -- 4.87460 4.89967 4.90892 4.91262 4.93345 Alpha virt. eigenvalues -- 4.95320 4.96995 4.99306 4.99924 5.00945 Alpha virt. eigenvalues -- 5.02337 5.04731 5.06000 5.07586 5.08156 Alpha virt. eigenvalues -- 5.09837 5.12032 5.14041 5.15958 5.17285 Alpha virt. eigenvalues -- 5.18564 5.18958 5.19708 5.22443 5.24487 Alpha virt. eigenvalues -- 5.27095 5.27779 5.28400 5.31210 5.32736 Alpha virt. eigenvalues -- 5.34420 5.36108 5.37345 5.40854 5.44547 Alpha virt. eigenvalues -- 5.45655 5.48087 5.48766 5.53837 5.56878 Alpha virt. eigenvalues -- 5.57202 5.60115 5.61160 5.65654 5.68235 Alpha virt. eigenvalues -- 5.72454 5.77247 5.81539 5.85138 5.88132 Alpha virt. eigenvalues -- 5.90186 5.90674 5.93297 5.94331 5.97098 Alpha virt. eigenvalues -- 6.01024 6.02884 6.04572 6.09692 6.12699 Alpha virt. eigenvalues -- 6.16696 6.20925 6.25517 6.29072 6.35339 Alpha virt. eigenvalues -- 6.38174 6.44136 6.46972 6.48666 6.51690 Alpha virt. eigenvalues -- 6.54495 6.56084 6.57694 6.59519 6.60469 Alpha virt. eigenvalues -- 6.63692 6.64540 6.66752 6.67272 6.69285 Alpha virt. eigenvalues -- 6.71938 6.75302 6.76487 6.77154 6.79133 Alpha virt. eigenvalues -- 6.87791 6.89334 6.92496 6.93404 6.94204 Alpha virt. eigenvalues -- 6.98246 6.98924 7.01383 7.03790 7.06085 Alpha virt. eigenvalues -- 7.07663 7.09026 7.11624 7.13496 7.18029 Alpha virt. eigenvalues -- 7.25362 7.29415 7.32409 7.37076 7.41222 Alpha virt. eigenvalues -- 7.45058 7.50544 7.59997 7.64898 7.67596 Alpha virt. eigenvalues -- 7.85712 7.89857 7.95222 8.11668 8.37084 Alpha virt. eigenvalues -- 8.42935 14.07614 14.98381 15.18133 15.44887 Alpha virt. eigenvalues -- 16.83749 17.32479 17.87686 18.15229 18.98815 Beta occ. eigenvalues -- -19.35897 -19.33251 -19.31754 -19.29887 -10.37835 Beta occ. eigenvalues -- -10.36987 -10.31862 -10.29873 -10.29407 -1.25751 Beta occ. eigenvalues -- -1.21695 -1.05212 -0.97121 -0.90204 -0.85362 Beta occ. eigenvalues -- -0.79666 -0.73625 -0.69959 -0.62374 -0.61867 Beta occ. eigenvalues -- -0.58275 -0.57161 -0.54813 -0.53386 -0.52714 Beta occ. eigenvalues -- -0.50920 -0.49155 -0.48849 -0.47382 -0.46935 Beta occ. eigenvalues -- -0.44907 -0.44369 -0.42774 -0.41308 -0.37906 Beta occ. eigenvalues -- -0.33050 Beta virt. eigenvalues -- -0.05985 0.02645 0.03430 0.03960 0.04109 Beta virt. eigenvalues -- 0.05173 0.05556 0.05828 0.06003 0.06839 Beta virt. eigenvalues -- 0.07263 0.08115 0.08455 0.09423 0.10725 Beta virt. eigenvalues -- 0.10852 0.11432 0.11642 0.12040 0.12138 Beta virt. eigenvalues -- 0.12862 0.13076 0.13436 0.13934 0.14549 Beta virt. eigenvalues -- 0.14860 0.15119 0.15590 0.16350 0.16897 Beta virt. eigenvalues -- 0.17648 0.18559 0.18992 0.19210 0.20054 Beta virt. eigenvalues -- 0.20513 0.20774 0.21077 0.21368 0.22325 Beta virt. eigenvalues -- 0.23198 0.23724 0.24204 0.24542 0.24983 Beta virt. eigenvalues -- 0.25521 0.25827 0.26082 0.27602 0.27671 Beta virt. eigenvalues -- 0.28046 0.28463 0.29065 0.29409 0.29853 Beta virt. eigenvalues -- 0.30156 0.30463 0.31707 0.32164 0.32278 Beta virt. eigenvalues -- 0.32839 0.33529 0.33774 0.34486 0.35001 Beta virt. eigenvalues -- 0.35116 0.35384 0.36123 0.37263 0.37391 Beta virt. eigenvalues -- 0.37679 0.38361 0.38495 0.38745 0.39646 Beta virt. eigenvalues -- 0.40159 0.40674 0.41261 0.41920 0.42762 Beta virt. eigenvalues -- 0.43171 0.43368 0.43966 0.44193 0.44737 Beta virt. eigenvalues -- 0.45341 0.45591 0.45893 0.46453 0.46856 Beta virt. eigenvalues -- 0.47333 0.47887 0.48846 0.49066 0.49366 Beta virt. eigenvalues -- 0.50083 0.50629 0.50896 0.52082 0.52431 Beta virt. eigenvalues -- 0.52961 0.53379 0.54016 0.54477 0.55264 Beta virt. eigenvalues -- 0.55430 0.56104 0.56727 0.56868 0.57647 Beta virt. eigenvalues -- 0.58664 0.59052 0.59673 0.59962 0.60470 Beta virt. eigenvalues -- 0.61359 0.61737 0.62664 0.63344 0.63693 Beta virt. eigenvalues -- 0.64511 0.66112 0.66380 0.67149 0.67810 Beta virt. eigenvalues -- 0.68861 0.70287 0.70788 0.70956 0.72242 Beta virt. eigenvalues -- 0.73498 0.74292 0.74382 0.75552 0.76106 Beta virt. eigenvalues -- 0.77052 0.77575 0.77973 0.78183 0.79249 Beta virt. eigenvalues -- 0.79704 0.80225 0.80518 0.80891 0.81929 Beta virt. eigenvalues -- 0.82725 0.83377 0.84396 0.85155 0.85759 Beta virt. eigenvalues -- 0.86567 0.86913 0.87792 0.88265 0.89160 Beta virt. eigenvalues -- 0.89574 0.90163 0.90369 0.90996 0.91617 Beta virt. eigenvalues -- 0.92422 0.92699 0.93520 0.94534 0.95026 Beta virt. eigenvalues -- 0.95142 0.96282 0.97173 0.97722 0.98568 Beta virt. eigenvalues -- 0.99008 0.99850 1.00067 1.01078 1.02015 Beta virt. eigenvalues -- 1.02232 1.03168 1.03724 1.03848 1.04662 Beta virt. eigenvalues -- 1.05084 1.05857 1.06620 1.07185 1.07725 Beta virt. eigenvalues -- 1.08648 1.09622 1.10641 1.11117 1.11251 Beta virt. eigenvalues -- 1.12054 1.12527 1.13275 1.14001 1.14879 Beta virt. eigenvalues -- 1.15501 1.15586 1.16664 1.17262 1.17654 Beta virt. eigenvalues -- 1.18505 1.19443 1.20700 1.20831 1.21413 Beta virt. eigenvalues -- 1.22155 1.22410 1.24431 1.25306 1.26420 Beta virt. eigenvalues -- 1.27014 1.27359 1.27919 1.29148 1.29404 Beta virt. eigenvalues -- 1.30565 1.32038 1.32647 1.33333 1.33765 Beta virt. eigenvalues -- 1.34811 1.35532 1.36490 1.36873 1.37686 Beta virt. eigenvalues -- 1.39287 1.39473 1.40662 1.41512 1.41864 Beta virt. eigenvalues -- 1.43276 1.43602 1.44552 1.45691 1.46822 Beta virt. eigenvalues -- 1.47376 1.47443 1.48465 1.49408 1.49903 Beta virt. eigenvalues -- 1.51007 1.51320 1.52324 1.53487 1.53769 Beta virt. eigenvalues -- 1.54390 1.55225 1.56021 1.57286 1.57595 Beta virt. eigenvalues -- 1.58422 1.58795 1.59449 1.59885 1.60601 Beta virt. eigenvalues -- 1.61042 1.61420 1.63188 1.63496 1.64664 Beta virt. eigenvalues -- 1.65436 1.66466 1.67079 1.68121 1.68388 Beta virt. eigenvalues -- 1.68882 1.69518 1.69615 1.70608 1.71296 Beta virt. eigenvalues -- 1.71880 1.72120 1.73651 1.74045 1.75817 Beta virt. eigenvalues -- 1.75990 1.77612 1.78584 1.79679 1.80706 Beta virt. eigenvalues -- 1.81253 1.81734 1.81996 1.83344 1.83903 Beta virt. eigenvalues -- 1.85538 1.86241 1.87319 1.88325 1.88892 Beta virt. eigenvalues -- 1.89798 1.91862 1.92473 1.93830 1.94333 Beta virt. eigenvalues -- 1.95706 1.96418 1.97080 1.98577 1.98856 Beta virt. eigenvalues -- 1.99845 2.02253 2.03132 2.04206 2.05613 Beta virt. eigenvalues -- 2.06267 2.07710 2.08215 2.08954 2.10383 Beta virt. eigenvalues -- 2.11373 2.12662 2.12973 2.13924 2.15199 Beta virt. eigenvalues -- 2.16729 2.17360 2.17893 2.18867 2.20692 Beta virt. eigenvalues -- 2.21950 2.22360 2.23062 2.25110 2.26801 Beta virt. eigenvalues -- 2.27072 2.28560 2.28782 2.30052 2.30827 Beta virt. eigenvalues -- 2.31439 2.32239 2.34586 2.35626 2.37197 Beta virt. eigenvalues -- 2.38017 2.40702 2.41911 2.43404 2.43616 Beta virt. eigenvalues -- 2.45270 2.46633 2.47492 2.48845 2.51987 Beta virt. eigenvalues -- 2.53106 2.54326 2.55718 2.57725 2.58536 Beta virt. eigenvalues -- 2.60173 2.62651 2.63537 2.64853 2.66650 Beta virt. eigenvalues -- 2.68215 2.68899 2.70172 2.71521 2.72235 Beta virt. eigenvalues -- 2.75461 2.78332 2.80044 2.82249 2.84349 Beta virt. eigenvalues -- 2.85104 2.87317 2.88506 2.90164 2.91019 Beta virt. eigenvalues -- 2.92455 2.93875 2.96986 2.98134 2.99148 Beta virt. eigenvalues -- 3.01936 3.04134 3.05564 3.08870 3.09994 Beta virt. eigenvalues -- 3.13135 3.16291 3.17126 3.18402 3.18751 Beta virt. eigenvalues -- 3.21035 3.22719 3.23797 3.24608 3.25691 Beta virt. eigenvalues -- 3.28073 3.29577 3.30812 3.31888 3.33486 Beta virt. eigenvalues -- 3.35460 3.37158 3.37553 3.39088 3.41779 Beta virt. eigenvalues -- 3.42675 3.43616 3.44691 3.45429 3.47243 Beta virt. eigenvalues -- 3.48265 3.48802 3.49817 3.51206 3.52526 Beta virt. eigenvalues -- 3.53661 3.54744 3.56555 3.58050 3.59538 Beta virt. eigenvalues -- 3.61120 3.62256 3.64154 3.65642 3.66490 Beta virt. eigenvalues -- 3.68320 3.69275 3.70201 3.71052 3.71628 Beta virt. eigenvalues -- 3.73176 3.74595 3.75647 3.77335 3.77479 Beta virt. eigenvalues -- 3.78688 3.80384 3.82239 3.83167 3.83891 Beta virt. eigenvalues -- 3.85051 3.87177 3.88031 3.89239 3.90737 Beta virt. eigenvalues -- 3.91988 3.93113 3.94854 3.95153 3.96696 Beta virt. eigenvalues -- 3.99279 4.00592 4.01314 4.02300 4.04464 Beta virt. eigenvalues -- 4.05479 4.06662 4.07517 4.09732 4.10893 Beta virt. eigenvalues -- 4.12118 4.13082 4.14551 4.17109 4.17893 Beta virt. eigenvalues -- 4.19657 4.20827 4.22217 4.24342 4.25146 Beta virt. eigenvalues -- 4.27364 4.28634 4.29634 4.31521 4.33269 Beta virt. eigenvalues -- 4.33778 4.36550 4.36725 4.37797 4.39467 Beta virt. eigenvalues -- 4.40580 4.41265 4.41557 4.45052 4.48002 Beta virt. eigenvalues -- 4.49178 4.50635 4.53075 4.53655 4.54351 Beta virt. eigenvalues -- 4.56534 4.57379 4.59415 4.60303 4.61156 Beta virt. eigenvalues -- 4.62232 4.63672 4.64375 4.65329 4.67935 Beta virt. eigenvalues -- 4.69084 4.69661 4.71328 4.73427 4.74624 Beta virt. eigenvalues -- 4.76729 4.78116 4.79844 4.82225 4.84550 Beta virt. eigenvalues -- 4.86366 4.87629 4.90203 4.91068 4.91450 Beta virt. eigenvalues -- 4.93489 4.95504 4.97175 4.99455 5.00071 Beta virt. eigenvalues -- 5.01117 5.02508 5.04933 5.06283 5.07743 Beta virt. eigenvalues -- 5.08287 5.10007 5.12163 5.14240 5.16135 Beta virt. eigenvalues -- 5.17372 5.18796 5.19150 5.19810 5.22770 Beta virt. eigenvalues -- 5.24660 5.27245 5.28014 5.28515 5.31518 Beta virt. eigenvalues -- 5.32864 5.34726 5.36290 5.37515 5.41075 Beta virt. eigenvalues -- 5.44706 5.45787 5.48218 5.48882 5.53967 Beta virt. eigenvalues -- 5.57183 5.57416 5.60427 5.61314 5.66074 Beta virt. eigenvalues -- 5.68572 5.72615 5.77485 5.81671 5.85558 Beta virt. eigenvalues -- 5.88863 5.90352 5.90790 5.93346 5.94416 Beta virt. eigenvalues -- 5.97215 6.01184 6.03046 6.04920 6.10018 Beta virt. eigenvalues -- 6.13084 6.17283 6.21960 6.25731 6.29633 Beta virt. eigenvalues -- 6.35823 6.38417 6.44464 6.47060 6.49322 Beta virt. eigenvalues -- 6.52085 6.54724 6.56418 6.57834 6.60103 Beta virt. eigenvalues -- 6.60778 6.64518 6.65652 6.67286 6.68000 Beta virt. eigenvalues -- 6.69836 6.72572 6.75590 6.76911 6.78067 Beta virt. eigenvalues -- 6.80171 6.88216 6.89733 6.93166 6.94042 Beta virt. eigenvalues -- 6.95201 6.99005 6.99434 7.02229 7.04189 Beta virt. eigenvalues -- 7.06761 7.08441 7.09616 7.12364 7.15490 Beta virt. eigenvalues -- 7.19946 7.26280 7.30459 7.33150 7.38022 Beta virt. eigenvalues -- 7.41804 7.45761 7.51934 7.60550 7.65210 Beta virt. eigenvalues -- 7.69241 7.86227 7.90694 7.96891 8.11864 Beta virt. eigenvalues -- 8.37489 8.43231 14.08875 14.98626 15.18341 Beta virt. eigenvalues -- 15.45233 16.84021 17.32714 17.87930 18.15372 Beta virt. eigenvalues -- 18.99129 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.069145 0.343632 0.445049 0.385557 -0.189568 -0.061056 2 H 0.343632 0.361259 -0.007043 -0.027739 0.010622 -0.005966 3 H 0.445049 -0.007043 0.371097 0.009407 -0.008724 -0.020465 4 H 0.385557 -0.027739 0.009407 0.430690 -0.029820 0.006317 5 C -0.189568 0.010622 -0.008724 -0.029820 5.805346 0.369694 6 H -0.061056 -0.005966 -0.020465 0.006317 0.369694 0.588301 7 C -0.076011 0.008801 -0.017336 -0.082849 -0.087253 -0.153027 8 H 0.020665 -0.000149 -0.003034 0.003681 0.006771 -0.007063 9 C -0.024403 0.005266 0.002092 -0.003701 -0.118755 0.007062 10 H 0.005841 0.001708 0.000029 0.001314 -0.031375 -0.002200 11 H 0.002099 -0.000848 0.000821 -0.000500 0.027631 0.004136 12 C -0.006869 0.005384 -0.000099 -0.000093 -0.029313 -0.000540 13 H 0.002249 0.000292 0.000043 -0.000874 0.000441 -0.000247 14 H 0.001191 0.000598 0.000082 0.000100 -0.004658 -0.001777 15 H -0.011707 -0.002349 -0.000780 -0.002439 0.004190 0.002930 16 O 0.050134 -0.003666 0.009084 0.011923 -0.177702 -0.109977 17 O -0.014874 -0.000393 -0.001694 -0.000522 0.001144 0.017923 18 H -0.002678 0.000942 -0.000104 -0.005539 -0.015170 0.000932 19 O 0.064089 -0.000351 0.002760 0.025769 -0.018018 0.009861 20 O 0.014989 0.004737 -0.000434 -0.015864 -0.059093 0.005061 7 8 9 10 11 12 1 C -0.076011 0.020665 -0.024403 0.005841 0.002099 -0.006869 2 H 0.008801 -0.000149 0.005266 0.001708 -0.000848 0.005384 3 H -0.017336 -0.003034 0.002092 0.000029 0.000821 -0.000099 4 H -0.082849 0.003681 -0.003701 0.001314 -0.000500 -0.000093 5 C -0.087253 0.006771 -0.118755 -0.031375 0.027631 -0.029313 6 H -0.153027 -0.007063 0.007062 -0.002200 0.004136 -0.000540 7 C 7.017638 0.232553 -0.715945 -0.079498 -0.193483 0.051076 8 H 0.232553 0.613679 -0.222696 -0.009933 -0.052896 0.005958 9 C -0.715945 -0.222696 6.335125 0.469530 0.526448 0.003606 10 H -0.079498 -0.009933 0.469530 0.495791 -0.011800 -0.046187 11 H -0.193483 -0.052896 0.526448 -0.011800 0.518419 -0.082558 12 C 0.051076 0.005958 0.003606 -0.046187 -0.082558 5.866987 13 H 0.012697 0.001899 0.015795 0.003801 -0.002773 0.358571 14 H -0.010102 -0.000333 -0.056176 -0.021299 -0.002232 0.488701 15 H 0.000779 -0.000468 0.024776 -0.008767 0.003707 0.315799 16 O 0.091398 0.008630 -0.008391 -0.002308 -0.001151 0.002405 17 O -0.198188 0.038967 0.037657 0.005010 0.001212 -0.001280 18 H 0.024241 -0.021540 0.011329 0.001596 0.000168 0.000378 19 O -0.466319 0.008444 0.083879 -0.005172 0.028856 0.005848 20 O -0.124420 -0.009539 0.024112 0.004753 -0.004387 -0.003480 13 14 15 16 17 18 1 C 0.002249 0.001191 -0.011707 0.050134 -0.014874 -0.002678 2 H 0.000292 0.000598 -0.002349 -0.003666 -0.000393 0.000942 3 H 0.000043 0.000082 -0.000780 0.009084 -0.001694 -0.000104 4 H -0.000874 0.000100 -0.002439 0.011923 -0.000522 -0.005539 5 C 0.000441 -0.004658 0.004190 -0.177702 0.001144 -0.015170 6 H -0.000247 -0.001777 0.002930 -0.109977 0.017923 0.000932 7 C 0.012697 -0.010102 0.000779 0.091398 -0.198188 0.024241 8 H 0.001899 -0.000333 -0.000468 0.008630 0.038967 -0.021540 9 C 0.015795 -0.056176 0.024776 -0.008391 0.037657 0.011329 10 H 0.003801 -0.021299 -0.008767 -0.002308 0.005010 0.001596 11 H -0.002773 -0.002232 0.003707 -0.001151 0.001212 0.000168 12 C 0.358571 0.488701 0.315799 0.002405 -0.001280 0.000378 13 H 0.347812 -0.011246 0.009387 -0.000003 -0.000682 -0.000162 14 H -0.011246 0.410739 -0.010083 0.000210 -0.000036 -0.000031 15 H 0.009387 -0.010083 0.363796 0.000383 -0.000103 -0.000175 16 O -0.000003 0.000210 0.000383 8.832762 -0.193512 0.009685 17 O -0.000682 -0.000036 -0.000103 -0.193512 8.820161 0.002083 18 H -0.000162 -0.000031 -0.000175 0.009685 0.002083 0.508216 19 O 0.005731 -0.001260 0.000550 0.012638 0.018380 0.024657 20 O -0.000346 -0.000160 -0.001404 -0.012407 0.010597 0.203721 19 20 1 C 0.064089 0.014989 2 H -0.000351 0.004737 3 H 0.002760 -0.000434 4 H 0.025769 -0.015864 5 C -0.018018 -0.059093 6 H 0.009861 0.005061 7 C -0.466319 -0.124420 8 H 0.008444 -0.009539 9 C 0.083879 0.024112 10 H -0.005172 0.004753 11 H 0.028856 -0.004387 12 C 0.005848 -0.003480 13 H 0.005731 -0.000346 14 H -0.001260 -0.000160 15 H 0.000550 -0.001404 16 O 0.012638 -0.012407 17 O 0.018380 0.010597 18 H 0.024657 0.203721 19 O 8.935919 -0.148370 20 O -0.148370 8.491848 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.017582 -0.010593 0.010989 -0.005061 -0.004631 -0.000530 2 H -0.010593 0.008672 -0.004135 0.000698 0.008548 -0.000851 3 H 0.010989 -0.004135 0.005657 0.000513 -0.009614 -0.000219 4 H -0.005061 0.000698 0.000513 -0.005864 0.005681 0.000264 5 C -0.004631 0.008548 -0.009614 0.005681 0.025569 -0.000826 6 H -0.000530 -0.000851 -0.000219 0.000264 -0.000826 0.005745 7 C -0.009509 -0.000823 -0.000370 0.002396 -0.007927 -0.018393 8 H -0.002643 -0.001206 0.000400 -0.000332 0.010056 -0.001805 9 C 0.003942 -0.002161 0.000278 0.000383 0.011459 0.006785 10 H -0.000856 0.000411 -0.000116 -0.000242 0.001047 -0.000700 11 H 0.000904 -0.000248 0.000054 0.000111 0.000630 0.000621 12 C 0.000586 -0.000334 0.000158 -0.000151 -0.000932 -0.000595 13 H -0.000093 0.000287 -0.000026 -0.000045 -0.000603 -0.000229 14 H 0.000217 -0.000152 0.000014 0.000039 -0.000198 0.000149 15 H -0.000340 0.000347 -0.000031 0.000056 0.000259 -0.000006 16 O 0.003506 -0.000201 0.001337 -0.000226 -0.006706 -0.003703 17 O 0.003309 -0.000819 -0.000196 0.001421 0.008131 0.010854 18 H -0.000388 0.000141 -0.000038 -0.000199 -0.003205 -0.000363 19 O -0.002289 0.003210 -0.000828 -0.001564 0.001562 0.001648 20 O 0.003173 -0.001862 0.000738 0.000538 0.002582 0.000881 7 8 9 10 11 12 1 C -0.009509 -0.002643 0.003942 -0.000856 0.000904 0.000586 2 H -0.000823 -0.001206 -0.002161 0.000411 -0.000248 -0.000334 3 H -0.000370 0.000400 0.000278 -0.000116 0.000054 0.000158 4 H 0.002396 -0.000332 0.000383 -0.000242 0.000111 -0.000151 5 C -0.007927 0.010056 0.011459 0.001047 0.000630 -0.000932 6 H -0.018393 -0.001805 0.006785 -0.000700 0.000621 -0.000595 7 C 1.032785 -0.011504 -0.177207 0.012651 -0.056867 0.009459 8 H -0.011504 -0.091341 0.017819 0.000394 0.004896 -0.003411 9 C -0.177207 0.017819 0.057126 -0.009995 0.025977 -0.009123 10 H 0.012651 0.000394 -0.009995 -0.000180 -0.003385 0.001986 11 H -0.056867 0.004896 0.025977 -0.003385 0.022250 -0.000650 12 C 0.009459 -0.003411 -0.009123 0.001986 -0.000650 0.037631 13 H 0.002285 -0.000360 -0.001494 0.000402 -0.000928 -0.000509 14 H -0.001953 -0.000011 0.000926 0.000408 0.000294 0.002200 15 H -0.000771 -0.000280 0.000321 0.000118 -0.000210 -0.001131 16 O 0.013039 -0.000550 -0.002686 0.000134 -0.000447 0.000267 17 O -0.142889 -0.027792 0.020320 -0.000580 0.003064 -0.000745 18 H 0.017693 0.000622 -0.001975 0.000058 -0.000270 0.000115 19 O -0.105248 0.001097 0.013496 -0.000250 0.005650 0.001652 20 O -0.032147 0.003344 0.009630 -0.000714 0.001456 -0.000131 13 14 15 16 17 18 1 C -0.000093 0.000217 -0.000340 0.003506 0.003309 -0.000388 2 H 0.000287 -0.000152 0.000347 -0.000201 -0.000819 0.000141 3 H -0.000026 0.000014 -0.000031 0.001337 -0.000196 -0.000038 4 H -0.000045 0.000039 0.000056 -0.000226 0.001421 -0.000199 5 C -0.000603 -0.000198 0.000259 -0.006706 0.008131 -0.003205 6 H -0.000229 0.000149 -0.000006 -0.003703 0.010854 -0.000363 7 C 0.002285 -0.001953 -0.000771 0.013039 -0.142889 0.017693 8 H -0.000360 -0.000011 -0.000280 -0.000550 -0.027792 0.000622 9 C -0.001494 0.000926 0.000321 -0.002686 0.020320 -0.001975 10 H 0.000402 0.000408 0.000118 0.000134 -0.000580 0.000058 11 H -0.000928 0.000294 -0.000210 -0.000447 0.003064 -0.000270 12 C -0.000509 0.002200 -0.001131 0.000267 -0.000745 0.000115 13 H -0.000290 -0.000956 0.000781 0.000063 -0.000314 0.000050 14 H -0.000956 0.000484 -0.000135 -0.000003 0.000093 -0.000006 15 H 0.000781 -0.000135 0.000923 0.000019 0.000152 -0.000013 16 O 0.000063 -0.000003 0.000019 0.041927 -0.026073 0.002701 17 O -0.000314 0.000093 0.000152 -0.026073 0.517174 -0.006685 18 H 0.000050 -0.000006 -0.000013 0.002701 -0.006685 0.004233 19 O 0.000093 0.000044 0.000462 -0.001210 0.013053 -0.002961 20 O -0.000211 0.000101 0.000003 -0.003677 0.006334 -0.002961 19 20 1 C -0.002289 0.003173 2 H 0.003210 -0.001862 3 H -0.000828 0.000738 4 H -0.001564 0.000538 5 C 0.001562 0.002582 6 H 0.001648 0.000881 7 C -0.105248 -0.032147 8 H 0.001097 0.003344 9 C 0.013496 0.009630 10 H -0.000250 -0.000714 11 H 0.005650 0.001456 12 C 0.001652 -0.000131 13 H 0.000093 -0.000211 14 H 0.000044 0.000101 15 H 0.000462 0.000003 16 O -0.001210 -0.003677 17 O 0.013053 0.006334 18 H -0.002961 -0.002961 19 O 0.210977 -0.010998 20 O -0.010998 0.019918 Mulliken charges and spin densities: 1 2 1 C -1.017474 0.007276 2 H 0.305264 -0.001069 3 H 0.219249 0.004566 4 H 0.295183 -0.001582 5 C 0.543609 0.040883 6 H 0.350104 -0.001272 7 C 0.765249 0.524700 8 H 0.386405 -0.102607 9 C -0.396612 -0.036180 10 H 0.229164 0.000590 11 H 0.239127 0.002902 12 C -0.934291 0.036343 13 H 0.257613 -0.002096 14 H 0.217772 0.001555 15 H 0.311977 0.000525 16 O -0.520136 0.017511 17 O -0.541850 0.377813 18 H 0.257450 0.006552 19 O -0.587890 0.127596 20 O -0.379914 -0.004003 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.197778 0.009190 5 C 0.893712 0.039611 7 C 0.765249 0.524700 9 C 0.071679 -0.032689 12 C -0.146928 0.036326 16 O -0.520136 0.017511 17 O -0.155445 0.275206 19 O -0.587890 0.127596 20 O -0.122464 0.002548 APT charges: 1 1 C -2.127448 2 H 0.551392 3 H 0.800749 4 H 0.478970 5 C 0.134741 6 H 0.700736 7 C 0.161936 8 H 0.632297 9 C -1.042843 10 H 0.593220 11 H 0.654763 12 C -2.091752 13 H 0.476436 14 H 0.967336 15 H 0.458680 16 O -0.306005 17 O -0.614334 18 H 0.602632 19 O -0.288621 20 O -0.742886 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.296337 5 C 0.835477 7 C 0.161936 9 C 0.205140 12 C -0.189301 16 O -0.306005 17 O 0.017963 19 O -0.288621 20 O -0.140253 Electronic spatial extent (au): = 1254.3567 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.0936 Y= -1.0930 Z= -0.0684 Tot= 3.2818 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.6611 YY= -54.0978 ZZ= -58.0796 XY= -2.2280 XZ= 4.6539 YZ= 3.5408 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3816 YY= 2.1817 ZZ= -1.8001 XY= -2.2280 XZ= 4.6539 YZ= 3.5408 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.6861 YYY= 2.5080 ZZZ= -3.4777 XYY= -8.3057 XXY= 9.2057 XXZ= -5.5548 XZZ= 3.9676 YZZ= -0.5914 YYZ= 3.6773 XYZ= -1.4562 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -813.3453 YYYY= -393.6063 ZZZZ= -380.1880 XXXY= -10.8587 XXXZ= 17.1399 YYYX= -1.9289 YYYZ= 1.8368 ZZZX= 4.6323 ZZZY= -5.0987 XXYY= -194.0907 XXZZ= -206.8382 YYZZ= -130.2325 XXYZ= -2.4202 YYXZ= -0.6567 ZZXY= 3.5580 N-N= 5.151486827375D+02 E-N=-2.196618475690D+03 KE= 4.946212909986D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 105.324 0.965 88.073 -4.134 -0.857 96.977 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.00309 3.47328 1.23935 1.15856 2 H(1) 0.00022 0.99597 0.35539 0.33222 3 H(1) 0.00234 10.47678 3.73838 3.49468 4 H(1) -0.00020 -0.91369 -0.32603 -0.30477 5 C(13) -0.01526 -17.15537 -6.12146 -5.72242 6 H(1) 0.00142 6.33126 2.25915 2.11188 7 C(13) 0.05285 59.41018 21.19903 19.81710 8 H(1) -0.01296 -57.93776 -20.67363 -19.32596 9 C(13) -0.00897 -10.08661 -3.59915 -3.36453 10 H(1) 0.00214 9.56048 3.41142 3.18903 11 H(1) 0.00324 14.47076 5.16353 4.82693 12 C(13) 0.02140 24.05587 8.58373 8.02417 13 H(1) -0.00052 -2.31653 -0.82660 -0.77271 14 H(1) 0.00069 3.07759 1.09816 1.02657 15 H(1) -0.00047 -2.10148 -0.74986 -0.70098 16 O(17) 0.04620 -28.00903 -9.99432 -9.34281 17 O(17) 0.04032 -24.44299 -8.72187 -8.15330 18 H(1) 0.00161 7.18148 2.56253 2.39548 19 O(17) 0.02086 -12.64424 -4.51178 -4.21766 20 O(17) 0.02577 -15.62206 -5.57434 -5.21096 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.006611 -0.001362 0.007973 2 Atom -0.002741 0.001140 0.001601 3 Atom -0.002013 0.001575 0.000438 4 Atom -0.003080 -0.001845 0.004925 5 Atom 0.037705 0.000684 -0.038389 6 Atom -0.004438 0.010594 -0.006156 7 Atom -0.089734 -0.095364 0.185099 8 Atom 0.101900 -0.083544 -0.018357 9 Atom 0.016478 -0.009189 -0.007289 10 Atom 0.003796 -0.004224 0.000428 11 Atom 0.008263 -0.004656 -0.003606 12 Atom 0.020954 -0.017233 -0.003721 13 Atom 0.004057 -0.003843 -0.000214 14 Atom 0.005226 -0.003655 -0.001570 15 Atom 0.001740 0.002174 -0.003913 16 Atom -0.091870 0.196206 -0.104336 17 Atom 0.647136 -0.027152 -0.619985 18 Atom 0.003388 -0.001357 -0.002031 19 Atom -0.305171 -0.131214 0.436385 20 Atom -0.042311 0.085105 -0.042794 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.003769 0.005681 0.011797 2 Atom -0.001251 -0.002218 0.005309 3 Atom 0.001956 0.000293 0.002953 4 Atom 0.001661 0.002635 0.002953 5 Atom 0.060972 -0.004018 0.004966 6 Atom -0.001356 -0.000089 -0.002906 7 Atom -0.219553 -0.327682 0.331119 8 Atom 0.029657 -0.108251 -0.005544 9 Atom -0.004908 -0.003457 0.001234 10 Atom -0.005262 0.008088 -0.004140 11 Atom 0.005996 0.005587 0.001571 12 Atom -0.015954 -0.027994 0.010368 13 Atom -0.001233 -0.004253 -0.001688 14 Atom -0.001349 0.001568 0.000360 15 Atom -0.004034 -0.001930 0.003012 16 Atom 0.018621 -0.016028 -0.141356 17 Atom 1.108719 -0.586685 -0.422576 18 Atom -0.006180 0.002737 -0.008128 19 Atom -0.100517 -0.169120 0.460526 20 Atom -0.045300 -0.025683 -0.010412 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0094 -1.260 -0.450 -0.420 0.0808 0.8119 -0.5782 1 C(13) Bbb -0.0085 -1.141 -0.407 -0.381 0.9600 -0.2194 -0.1739 Bcc 0.0179 2.401 0.857 0.801 0.2681 0.5410 0.7972 Baa -0.0043 -2.309 -0.824 -0.770 0.5169 -0.5325 0.6702 2 H(1) Bbb -0.0030 -1.582 -0.565 -0.528 0.8218 0.5278 -0.2145 Bcc 0.0073 3.891 1.389 1.298 -0.2395 0.6617 0.7105 Baa -0.0032 -1.731 -0.618 -0.578 0.7610 -0.5343 0.3680 3 H(1) Bbb -0.0012 -0.653 -0.233 -0.218 -0.5949 -0.3485 0.7243 Bcc 0.0045 2.384 0.851 0.795 0.2588 0.7701 0.5831 Baa -0.0043 -2.284 -0.815 -0.762 0.8730 -0.4781 -0.0965 4 H(1) Bbb -0.0027 -1.431 -0.511 -0.477 0.3909 0.8042 -0.4477 Bcc 0.0070 3.715 1.326 1.239 0.2917 0.3531 0.8890 Baa -0.0485 -6.513 -2.324 -2.173 -0.5051 0.6793 -0.5323 5 C(13) Bbb -0.0344 -4.613 -1.646 -1.539 -0.3155 0.4288 0.8465 Bcc 0.0829 11.126 3.970 3.711 0.8033 0.5955 -0.0022 Baa -0.0067 -3.570 -1.274 -1.191 0.1436 0.1750 0.9740 6 H(1) Bbb -0.0045 -2.403 -0.858 -0.802 0.9860 0.0585 -0.1559 Bcc 0.0112 5.973 2.131 1.993 -0.0843 0.9828 -0.1642 Baa -0.3152 -42.294 -15.092 -14.108 0.2157 0.8733 -0.4368 7 C(13) Bbb -0.3076 -41.279 -14.729 -13.769 0.8479 0.0544 0.5274 Bcc 0.6228 83.574 29.821 27.877 -0.4843 0.4841 0.7288 Baa -0.0949 -50.613 -18.060 -16.883 -0.3891 0.7775 -0.4942 8 H(1) Bbb -0.0739 -39.448 -14.076 -13.159 0.3334 0.6189 0.7112 Bcc 0.1688 90.062 32.136 30.041 0.8587 0.1119 -0.5000 Baa -0.0102 -1.373 -0.490 -0.458 0.1469 0.9619 -0.2304 9 C(13) Bbb -0.0077 -1.029 -0.367 -0.343 0.1791 0.2032 0.9626 Bcc 0.0179 2.403 0.857 0.801 0.9728 -0.1827 -0.1424 Baa -0.0068 -3.651 -1.303 -1.218 0.3691 0.9223 0.1145 10 H(1) Bbb -0.0061 -3.273 -1.168 -1.092 -0.5824 0.1335 0.8019 Bcc 0.0130 6.925 2.471 2.310 0.7243 -0.3627 0.5864 Baa -0.0072 -3.844 -1.372 -1.282 -0.4400 0.8404 0.3163 11 H(1) Bbb -0.0055 -2.915 -1.040 -0.972 -0.1753 -0.4258 0.8877 Bcc 0.0127 6.759 2.412 2.255 0.8807 0.3352 0.3347 Baa -0.0230 -3.093 -1.104 -1.032 0.2593 0.9560 -0.1372 12 C(13) Bbb -0.0220 -2.949 -1.052 -0.984 0.5394 -0.0255 0.8417 Bcc 0.0450 6.042 2.156 2.015 0.8011 -0.2923 -0.5223 Baa -0.0055 -2.926 -1.044 -0.976 0.3337 0.7857 0.5209 13 H(1) Bbb -0.0012 -0.639 -0.228 -0.213 0.4017 -0.6184 0.6755 Bcc 0.0067 3.566 1.272 1.189 0.8528 -0.0162 -0.5219 Baa -0.0040 -2.141 -0.764 -0.714 0.1822 0.9491 -0.2571 14 H(1) Bbb -0.0017 -0.919 -0.328 -0.307 -0.1577 0.2863 0.9451 Bcc 0.0057 3.060 1.092 1.021 0.9705 -0.1317 0.2018 Baa -0.0052 -2.756 -0.983 -0.919 0.0548 -0.3531 0.9340 15 H(1) Bbb -0.0020 -1.043 -0.372 -0.348 0.7673 0.6134 0.1869 Bcc 0.0071 3.799 1.356 1.267 -0.6389 0.7064 0.3046 Baa -0.1613 11.673 4.165 3.894 0.1171 0.3599 0.9256 16 O(17) Bbb -0.0925 6.692 2.388 2.232 0.9909 -0.1053 -0.0845 Bcc 0.2538 -18.365 -6.553 -6.126 0.0670 0.9270 -0.3689 Baa -0.8568 62.000 22.123 20.681 0.6081 -0.4976 0.6185 17 O(17) Bbb -0.8378 60.624 21.632 20.222 -0.2026 0.6560 0.7270 Bcc 1.6947 -122.624 -43.755 -40.903 0.7676 0.5674 -0.2981 Baa -0.0103 -5.496 -1.961 -1.833 0.1996 0.7310 0.6525 18 H(1) Bbb -0.0012 -0.665 -0.237 -0.222 0.7548 0.3100 -0.5781 Bcc 0.0115 6.161 2.198 2.055 0.6249 -0.6079 0.4899 Baa -0.3890 28.144 10.043 9.388 0.1099 0.8774 -0.4671 19 O(17) Bbb -0.3419 24.741 8.828 8.253 0.9763 -0.0071 0.2163 Bcc 0.7309 -52.885 -18.871 -17.641 -0.1865 0.4797 0.8574 Baa -0.0783 5.666 2.022 1.890 0.7493 0.2469 0.6145 20 O(17) Bbb -0.0213 1.542 0.550 0.514 -0.5896 -0.1738 0.7888 Bcc 0.0996 -7.207 -2.572 -2.404 -0.3015 0.9533 -0.0153 --------------------------------------------------------------------------------- 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 -0.000850510 -0.000445706 0.001083718 2 1 0.003096087 -0.001488092 0.001392596 3 1 -0.002458242 -0.003382944 0.000888965 4 1 -0.001145140 0.002110268 0.002746863 5 6 0.007440250 -0.003431118 0.003168547 6 1 0.000497278 -0.002154613 -0.002080958 7 6 -0.003533263 -0.001955733 -0.010423005 8 1 0.011188113 0.004708741 0.003637094 9 6 0.000468585 0.000267237 0.000186283 10 1 0.000037885 -0.002022204 -0.003456486 11 1 0.001488728 0.003523642 -0.001476602 12 6 0.001268805 -0.000295618 0.000209360 13 1 0.000806296 0.001959534 0.003315137 14 1 0.004041236 -0.000148937 -0.001693012 15 1 -0.000081186 -0.003557801 0.001130808 16 8 -0.010141940 -0.004707048 0.009643108 17 8 -0.011082792 0.003155166 -0.016770655 18 1 -0.007450646 0.001145698 -0.008765966 19 8 0.014548484 0.003975517 0.001648473 20 8 -0.008138029 0.002744011 0.015615734 ------------------------------------------------------------------- Cartesian Forces: Max 0.016770655 RMS 0.005502113 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.017436496 RMS 0.003768682 Search for a saddle point. Step number 1 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.08264 -0.00779 0.00138 0.00175 0.00222 Eigenvalues --- 0.00505 0.00893 0.01752 0.02409 0.03141 Eigenvalues --- 0.03240 0.03503 0.03763 0.04359 0.04449 Eigenvalues --- 0.04481 0.04575 0.04873 0.05942 0.07174 Eigenvalues --- 0.07243 0.09419 0.10709 0.11179 0.11936 Eigenvalues --- 0.12213 0.13174 0.13627 0.14719 0.15315 Eigenvalues --- 0.15799 0.16767 0.18509 0.19349 0.20254 Eigenvalues --- 0.23337 0.25025 0.26843 0.27512 0.28882 Eigenvalues --- 0.29418 0.29896 0.32011 0.32509 0.32660 Eigenvalues --- 0.32886 0.33055 0.33177 0.33266 0.33603 Eigenvalues --- 0.33739 0.34351 0.42339 0.45912 Eigenvectors required to have negative eigenvalues: R11 R8 R18 D34 A13 1 0.73542 -0.59215 -0.14561 0.11636 0.10283 A19 R6 D48 D25 A33 1 -0.08117 0.06679 0.06221 -0.06185 -0.05828 RFO step: Lambda0=7.509365288D-04 Lambda=-7.92400143D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07645388 RMS(Int)= 0.04767329 Iteration 2 RMS(Cart)= 0.03359446 RMS(Int)= 0.02747865 Iteration 3 RMS(Cart)= 0.03288522 RMS(Int)= 0.00825334 Iteration 4 RMS(Cart)= 0.01274371 RMS(Int)= 0.00056322 Iteration 5 RMS(Cart)= 0.00051259 RMS(Int)= 0.00025578 Iteration 6 RMS(Cart)= 0.00000067 RMS(Int)= 0.00025578 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06871 -0.00365 0.00000 -0.01060 -0.01060 2.05811 R2 2.07048 -0.00423 0.00000 -0.01223 -0.01223 2.05825 R3 2.06271 -0.00360 0.00000 -0.01021 -0.01021 2.05250 R4 2.87381 -0.00684 0.00000 -0.02029 -0.02029 2.85352 R5 2.07830 -0.00298 0.00000 -0.00520 -0.00520 2.07310 R6 2.94802 -0.00854 0.00000 -0.00586 -0.00590 2.94212 R7 2.71164 -0.01021 0.00000 -0.04614 -0.04630 2.66534 R8 2.56146 -0.00110 0.00000 -0.03878 -0.03880 2.52266 R9 2.86415 -0.00809 0.00000 -0.01777 -0.01777 2.84638 R10 2.60522 -0.01153 0.00000 -0.00699 -0.00699 2.59823 R11 2.36845 -0.01255 0.00000 -0.00861 -0.00856 2.35988 R12 2.07298 -0.00398 0.00000 -0.01164 -0.01164 2.06134 R13 2.07232 -0.00408 0.00000 -0.01142 -0.01142 2.06091 R14 2.91314 -0.00676 0.00000 -0.02100 -0.02100 2.89214 R15 2.06871 -0.00390 0.00000 -0.01089 -0.01089 2.05782 R16 2.07060 -0.00437 0.00000 -0.01254 -0.01254 2.05805 R17 2.07070 -0.00366 0.00000 -0.01040 -0.01040 2.06030 R18 2.70477 -0.01374 0.00000 -0.08661 -0.08643 2.61833 R19 1.85584 -0.01153 0.00000 -0.03897 -0.03897 1.81687 R20 2.74218 -0.01744 0.00000 -0.07489 -0.07489 2.66729 A1 1.88595 0.00069 0.00000 0.00389 0.00389 1.88983 A2 1.90325 0.00053 0.00000 0.00006 0.00004 1.90329 A3 1.92107 -0.00063 0.00000 -0.00209 -0.00210 1.91897 A4 1.90254 0.00067 0.00000 0.00016 0.00017 1.90271 A5 1.90871 -0.00059 0.00000 0.00490 0.00490 1.91361 A6 1.94138 -0.00062 0.00000 -0.00662 -0.00662 1.93476 A7 1.94231 0.00045 0.00000 0.00038 -0.00009 1.94222 A8 2.06459 -0.00211 0.00000 -0.01777 -0.01796 2.04663 A9 1.89148 0.00093 0.00000 0.01817 0.01850 1.90998 A10 1.83557 0.00044 0.00000 -0.01888 -0.01907 1.81650 A11 1.89769 -0.00008 0.00000 0.00194 0.00189 1.89958 A12 1.82382 0.00044 0.00000 0.01765 0.01760 1.84142 A13 1.50775 -0.00159 0.00000 -0.01128 -0.01217 1.49557 A14 2.08413 -0.00092 0.00000 -0.03398 -0.03443 2.04970 A15 2.07100 0.00129 0.00000 0.01897 0.01807 2.08908 A16 1.94563 0.00107 0.00000 -0.00511 -0.00512 1.94051 A17 1.92937 0.00024 0.00000 0.07078 0.07055 1.99992 A18 1.88898 -0.00014 0.00000 -0.02200 -0.02231 1.86667 A19 2.36955 -0.00224 0.00000 -0.00645 -0.00687 2.36268 A20 1.87269 0.00105 0.00000 0.00396 0.00393 1.87662 A21 1.88627 0.00099 0.00000 0.00501 0.00502 1.89129 A22 2.00621 -0.00398 0.00000 -0.02015 -0.02016 1.98605 A23 1.86544 -0.00041 0.00000 0.00381 0.00377 1.86921 A24 1.91704 0.00102 0.00000 0.00316 0.00313 1.92017 A25 1.91075 0.00152 0.00000 0.00572 0.00572 1.91647 A26 1.93988 -0.00043 0.00000 -0.00328 -0.00329 1.93658 A27 1.91718 -0.00014 0.00000 0.00627 0.00628 1.92346 A28 1.94847 -0.00091 0.00000 -0.00672 -0.00673 1.94174 A29 1.88747 0.00046 0.00000 0.00172 0.00173 1.88919 A30 1.89026 0.00050 0.00000 -0.00045 -0.00048 1.88978 A31 1.87848 0.00060 0.00000 0.00279 0.00280 1.88128 A32 1.83048 0.00046 0.00000 0.00095 0.00052 1.83099 A33 1.62823 0.00281 0.00000 0.01680 0.01655 1.64477 A34 1.96544 -0.00310 0.00000 -0.01066 -0.01066 1.95477 A35 1.80270 -0.00143 0.00000 -0.01161 -0.01161 1.79110 D1 -0.98525 0.00034 0.00000 -0.00122 -0.00120 -0.98644 D2 1.14258 -0.00033 0.00000 -0.04116 -0.04111 1.10147 D3 -3.07103 -0.00043 0.00000 -0.01538 -0.01545 -3.08648 D4 1.08410 0.00045 0.00000 0.00526 0.00528 1.08938 D5 -3.07126 -0.00022 0.00000 -0.03469 -0.03463 -3.10589 D6 -1.00169 -0.00032 0.00000 -0.00891 -0.00897 -1.01066 D7 -3.09672 0.00051 0.00000 0.00447 0.00448 -3.09224 D8 -0.96889 -0.00016 0.00000 -0.03547 -0.03543 -1.00432 D9 1.10068 -0.00026 0.00000 -0.00969 -0.00977 1.09091 D10 2.60528 0.00018 0.00000 -0.01636 -0.01677 2.58851 D11 -1.71132 0.00034 0.00000 -0.03455 -0.03443 -1.74576 D12 0.65952 0.00061 0.00000 -0.09414 -0.09447 0.56506 D13 -1.49682 -0.00034 0.00000 -0.04440 -0.04450 -1.54132 D14 0.46977 -0.00018 0.00000 -0.06260 -0.06216 0.40760 D15 2.84061 0.00009 0.00000 -0.12218 -0.12220 2.71842 D16 0.50054 -0.00006 0.00000 -0.04260 -0.04308 0.45746 D17 2.46713 0.00010 0.00000 -0.06079 -0.06075 2.40638 D18 -1.44521 0.00036 0.00000 -0.12038 -0.12078 -1.56599 D19 -2.92921 0.00125 0.00000 0.02133 0.02112 -2.90809 D20 1.24038 0.00019 0.00000 0.00889 0.00883 1.24921 D21 -0.71275 -0.00048 0.00000 0.02122 0.02143 -0.69132 D22 -0.19521 -0.00046 0.00000 0.07241 0.07187 -0.12333 D23 -2.29415 0.00103 0.00000 0.11483 0.11481 -2.17934 D24 1.88715 0.00034 0.00000 0.09816 0.09764 1.98479 D25 -0.95262 0.00107 0.00000 0.00040 0.00086 -0.95176 D26 -2.95861 0.00052 0.00000 -0.00851 -0.00806 -2.96667 D27 1.18491 0.00052 0.00000 -0.00596 -0.00550 1.17942 D28 0.76275 -0.00068 0.00000 -0.03314 -0.03309 0.72966 D29 -1.24324 -0.00123 0.00000 -0.04205 -0.04201 -1.28525 D30 2.90028 -0.00123 0.00000 -0.03949 -0.03944 2.86084 D31 2.88819 0.00021 0.00000 0.03718 0.03667 2.92487 D32 0.88220 -0.00034 0.00000 0.02827 0.02776 0.90996 D33 -1.25746 -0.00035 0.00000 0.03082 0.03032 -1.22714 D34 0.74379 -0.00079 0.00000 0.07845 0.07903 0.82282 D35 -0.95552 0.00043 0.00000 0.04132 0.04098 -0.91454 D36 -3.09094 -0.00096 0.00000 0.01760 0.01736 -3.07358 D37 -0.20966 0.00041 0.00000 -0.06062 -0.06123 -0.27089 D38 1.01521 -0.00006 0.00000 -0.00234 -0.00234 1.01287 D39 3.10336 0.00016 0.00000 0.00181 0.00180 3.10516 D40 -1.09743 0.00023 0.00000 0.00515 0.00513 -1.09230 D41 3.12870 -0.00071 0.00000 -0.00889 -0.00889 3.11982 D42 -1.06633 -0.00049 0.00000 -0.00475 -0.00474 -1.07108 D43 1.01607 -0.00042 0.00000 -0.00141 -0.00142 1.01465 D44 -1.11124 0.00028 0.00000 0.00091 0.00093 -1.11031 D45 0.97691 0.00050 0.00000 0.00506 0.00507 0.98198 D46 3.05930 0.00057 0.00000 0.00840 0.00840 3.06770 D47 0.53383 0.00051 0.00000 0.01106 0.01099 0.54483 D48 0.84695 -0.00081 0.00000 0.67875 0.67875 1.52570 Item Value Threshold Converged? Maximum Force 0.017436 0.000450 NO RMS Force 0.003769 0.000300 NO Maximum Displacement 1.068985 0.001800 NO RMS Displacement 0.140729 0.001200 NO Predicted change in Energy=-4.745710D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.447413 1.505215 -1.378761 2 1 0 -0.571047 1.725679 -1.695436 3 1 0 1.033920 2.419964 -1.453284 4 1 0 0.871336 0.757869 -2.043185 5 6 0 0.448313 1.016669 0.050041 6 1 0 -0.023927 1.745493 0.720333 7 6 0 -0.301807 -0.314433 0.349098 8 1 0 0.616034 -0.500599 1.300394 9 6 0 -1.684272 -0.214737 0.938682 10 1 0 -1.614089 0.397462 1.838772 11 1 0 -1.996705 -1.211414 1.252360 12 6 0 -2.722202 0.377031 -0.017774 13 1 0 -2.789000 -0.210611 -0.932121 14 1 0 -3.704263 0.388106 0.452885 15 1 0 -2.470854 1.402873 -0.288236 16 8 0 1.777094 0.803752 0.472350 17 8 0 1.665678 0.079623 1.648364 18 1 0 1.301025 -2.198242 -0.570084 19 8 0 -0.343777 -1.302129 -0.606469 20 8 0 0.926904 -1.546833 -1.170149 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089104 0.000000 3 H 1.089179 1.765386 0.000000 4 H 1.086137 1.771455 1.771151 0.000000 5 C 1.510018 2.142074 2.138261 2.151167 0.000000 6 H 2.164738 2.477029 2.509694 3.068212 1.097035 7 C 2.618768 2.900804 3.536902 2.872127 1.556904 8 H 3.351059 3.916691 4.035723 3.581681 1.973224 9 C 3.587876 3.455873 4.477914 4.045815 2.618007 10 H 3.978621 3.916979 4.684026 4.623507 2.799371 11 H 4.502953 4.398695 5.449047 4.792113 3.519665 12 C 3.629262 3.043168 4.510291 4.142565 3.235105 13 H 3.690246 3.041576 4.669717 3.945944 3.598758 14 H 4.673250 4.027583 5.496572 5.225246 4.219155 15 H 3.117050 2.386144 3.830829 3.829635 2.963971 16 O 2.384684 3.326110 2.621549 2.674026 1.410438 17 O 3.560895 4.346658 3.936564 3.836474 2.216905 18 H 3.885641 4.490905 4.709482 3.330654 3.383390 19 O 3.017216 3.225697 4.058217 2.790026 2.536777 20 O 3.096518 3.637185 3.978328 2.465143 2.879141 6 7 8 9 10 6 H 0.000000 7 C 2.111475 0.000000 8 H 2.406439 1.334935 0.000000 9 C 2.578163 1.506240 2.346052 0.000000 10 H 2.365737 2.109030 2.463699 1.090814 0.000000 11 H 3.594191 2.119702 2.708131 1.090584 1.754638 12 C 3.114191 2.543823 3.694810 1.530456 2.162197 13 H 3.768631 2.799720 4.081969 2.172635 3.070507 14 H 3.931781 3.475780 4.491440 2.163280 2.507907 15 H 2.668717 2.839032 3.959271 2.177315 2.503809 16 O 2.047449 2.363759 1.932627 3.638109 3.678628 17 O 2.547769 2.390475 1.248797 3.436927 3.300629 18 H 4.355883 2.638693 2.617230 3.888787 4.586737 19 O 3.339267 1.374923 2.280310 2.316644 3.237515 20 O 3.913746 2.310119 2.700894 3.611078 4.392098 11 12 13 14 15 11 H 0.000000 12 C 2.159339 0.000000 13 H 2.530078 1.088951 0.000000 14 H 2.472525 1.089076 1.764769 0.000000 15 H 3.071278 1.090265 1.766108 1.760770 0.000000 16 O 4.348663 4.545985 4.883716 5.497128 4.356891 17 O 3.903415 4.702974 5.156287 5.510046 4.755240 18 H 3.894889 4.808683 4.561804 5.726131 5.222503 19 O 2.489105 2.970361 2.697513 3.907939 3.455830 20 O 3.811633 4.283129 3.956019 5.275029 4.585116 16 17 18 19 20 16 O 0.000000 17 O 1.385563 0.000000 18 H 3.213297 3.200493 0.000000 19 O 3.177527 3.321359 1.873424 0.000000 20 O 2.990965 3.336939 0.961446 1.411469 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.492130 -0.809119 -1.837665 2 1 0 0.520359 -0.960947 -2.209098 3 1 0 -1.128040 -1.591610 -2.249534 4 1 0 -0.853666 0.156716 -2.178472 5 6 0 -0.504641 -0.886173 -0.329666 6 1 0 -0.093983 -1.840105 0.023689 7 6 0 0.312277 0.188392 0.446158 8 1 0 -0.619427 0.066721 1.394408 9 6 0 1.669771 -0.210782 0.962520 10 1 0 1.539440 -1.107255 1.570159 11 1 0 2.030233 0.576431 1.625646 12 6 0 2.698105 -0.470661 -0.140787 13 1 0 2.824040 0.408561 -0.770806 14 1 0 3.664425 -0.718086 0.296353 15 1 0 2.395721 -1.304818 -0.774368 16 8 0 -1.830188 -0.760706 0.135650 17 8 0 -1.710015 -0.532924 1.497068 18 1 0 -1.153225 2.376864 0.286170 19 8 0 0.437620 1.455143 -0.073499 20 8 0 -0.800689 1.971934 -0.511407 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9002964 1.2716640 1.1824787 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 518.9061393532 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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 = 518.8934077463 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.50D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-16ooh-avtz-14-ts040.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.981058 -0.192440 0.006776 0.021117 Ang= -22.34 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7592 S= 0.5046 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.811593229 A.U. after 18 cycles NFock= 18 Conv=0.52D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7593 S= 0.5047 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7593, after 0.7500 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 0.000388466 0.000203109 0.000078638 2 1 0.000227787 -0.000261471 -0.000048501 3 1 -0.000028160 0.000082999 0.000046818 4 1 0.000105801 -0.000034800 -0.000309684 5 6 -0.002750010 0.000732926 -0.001255251 6 1 -0.000103425 0.000163456 -0.000693115 7 6 -0.001492858 -0.000276971 -0.000228466 8 1 0.003542169 -0.001556675 -0.000904512 9 6 0.000082839 0.000702556 0.000653851 10 1 -0.000005641 -0.000066190 0.000002979 11 1 0.000027042 -0.000039471 -0.000179065 12 6 -0.000285514 0.000102036 0.000182727 13 1 0.000018624 0.000179740 0.000019274 14 1 -0.000021999 0.000128625 0.000005717 15 1 -0.000115219 0.000009872 0.000143371 16 8 0.000545534 -0.001764649 -0.003925913 17 8 -0.001954312 -0.001410875 0.004848364 18 1 0.001259020 -0.001405983 0.003180601 19 8 -0.002560827 0.001565076 0.002932546 20 8 0.003120681 0.002946689 -0.004550378 ------------------------------------------------------------------- Cartesian Forces: Max 0.004848364 RMS 0.001573256 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005923257 RMS 0.001293879 Search for a saddle point. Step number 2 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.08203 0.00077 0.00150 0.00171 0.00223 Eigenvalues --- 0.00584 0.00914 0.01782 0.02407 0.03143 Eigenvalues --- 0.03242 0.03514 0.03767 0.04359 0.04449 Eigenvalues --- 0.04482 0.04575 0.04876 0.05935 0.07178 Eigenvalues --- 0.07251 0.09423 0.10707 0.11184 0.11935 Eigenvalues --- 0.12213 0.13161 0.13631 0.14730 0.15311 Eigenvalues --- 0.15802 0.16771 0.18565 0.19367 0.20478 Eigenvalues --- 0.23367 0.25137 0.26840 0.27501 0.28897 Eigenvalues --- 0.29649 0.29953 0.32013 0.32509 0.32659 Eigenvalues --- 0.32886 0.33055 0.33177 0.33269 0.33603 Eigenvalues --- 0.33739 0.34354 0.42508 0.45944 Eigenvectors required to have negative eigenvalues: R11 R8 R18 D34 A13 1 -0.73629 0.59429 0.14164 -0.11329 -0.10589 A19 R6 D25 A33 D27 1 0.08112 -0.06754 0.06357 0.05992 0.05861 RFO step: Lambda0=7.497788364D-05 Lambda=-1.91181501D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06521521 RMS(Int)= 0.02392104 Iteration 2 RMS(Cart)= 0.03404952 RMS(Int)= 0.00499083 Iteration 3 RMS(Cart)= 0.00703823 RMS(Int)= 0.00016199 Iteration 4 RMS(Cart)= 0.00015941 RMS(Int)= 0.00008024 Iteration 5 RMS(Cart)= 0.00000009 RMS(Int)= 0.00008024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05811 -0.00025 0.00000 -0.00059 -0.00059 2.05752 R2 2.05825 0.00005 0.00000 -0.00015 -0.00015 2.05810 R3 2.05250 0.00025 0.00000 -0.00003 -0.00003 2.05248 R4 2.85352 0.00022 0.00000 0.00027 0.00027 2.85379 R5 2.07310 -0.00027 0.00000 -0.00198 -0.00198 2.07112 R6 2.94212 -0.00158 0.00000 -0.00466 -0.00459 2.93754 R7 2.66534 0.00115 0.00000 0.00762 0.00756 2.67290 R8 2.52266 0.00118 0.00000 -0.02860 -0.02855 2.49412 R9 2.84638 0.00067 0.00000 -0.00133 -0.00133 2.84505 R10 2.59823 -0.00337 0.00000 -0.01147 -0.01147 2.58676 R11 2.35988 -0.00197 0.00000 0.03642 0.03641 2.39630 R12 2.06134 -0.00004 0.00000 0.00000 0.00000 2.06134 R13 2.06091 -0.00002 0.00000 -0.00066 -0.00066 2.06025 R14 2.89214 0.00021 0.00000 -0.00092 -0.00092 2.89122 R15 2.05782 -0.00011 0.00000 0.00001 0.00001 2.05783 R16 2.05805 0.00002 0.00000 -0.00026 -0.00026 2.05780 R17 2.06030 -0.00005 0.00000 0.00010 0.00010 2.06040 R18 2.61833 0.00375 0.00000 0.01200 0.01194 2.63027 R19 1.81687 0.00343 0.00000 0.01145 0.01145 1.82832 R20 2.66729 0.00422 0.00000 0.01303 0.01303 2.68033 A1 1.88983 0.00004 0.00000 0.00032 0.00032 1.89015 A2 1.90329 -0.00019 0.00000 -0.00203 -0.00203 1.90126 A3 1.91897 0.00002 0.00000 -0.00252 -0.00252 1.91644 A4 1.90271 -0.00008 0.00000 0.00230 0.00230 1.90501 A5 1.91361 -0.00009 0.00000 -0.00150 -0.00151 1.91211 A6 1.93476 0.00029 0.00000 0.00341 0.00341 1.93817 A7 1.94222 -0.00062 0.00000 -0.00325 -0.00332 1.93889 A8 2.04663 0.00095 0.00000 0.00694 0.00688 2.05351 A9 1.90998 0.00027 0.00000 -0.00164 -0.00156 1.90842 A10 1.81650 0.00045 0.00000 0.01012 0.01014 1.82664 A11 1.89958 0.00065 0.00000 0.00501 0.00502 1.90460 A12 1.84142 -0.00171 0.00000 -0.01719 -0.01720 1.82421 A13 1.49557 0.00163 0.00000 0.01800 0.01784 1.51342 A14 2.04970 0.00045 0.00000 0.00374 0.00367 2.05337 A15 2.08908 -0.00347 0.00000 -0.01485 -0.01497 2.07411 A16 1.94051 -0.00098 0.00000 0.00249 0.00256 1.94307 A17 1.99992 -0.00152 0.00000 -0.03951 -0.03959 1.96033 A18 1.86667 0.00319 0.00000 0.02318 0.02325 1.88992 A19 2.36268 0.00050 0.00000 -0.01178 -0.01187 2.35081 A20 1.87662 -0.00024 0.00000 -0.00324 -0.00324 1.87338 A21 1.89129 -0.00045 0.00000 -0.00053 -0.00054 1.89075 A22 1.98605 0.00105 0.00000 0.00110 0.00109 1.98715 A23 1.86921 0.00019 0.00000 0.00095 0.00095 1.87016 A24 1.92017 -0.00051 0.00000 -0.00278 -0.00278 1.91739 A25 1.91647 -0.00009 0.00000 0.00438 0.00438 1.92085 A26 1.93658 0.00016 0.00000 0.00196 0.00196 1.93854 A27 1.92346 0.00005 0.00000 0.00057 0.00057 1.92403 A28 1.94174 -0.00005 0.00000 -0.00131 -0.00131 1.94043 A29 1.88919 -0.00002 0.00000 0.00047 0.00047 1.88966 A30 1.88978 -0.00004 0.00000 -0.00020 -0.00019 1.88959 A31 1.88128 -0.00011 0.00000 -0.00156 -0.00156 1.87973 A32 1.83099 0.00091 0.00000 -0.00135 -0.00177 1.82923 A33 1.64477 -0.00182 0.00000 -0.01414 -0.01445 1.63032 A34 1.95477 -0.00592 0.00000 -0.00173 -0.00173 1.95304 A35 1.79110 -0.00119 0.00000 0.01047 0.01047 1.80156 D1 -0.98644 -0.00016 0.00000 -0.02437 -0.02436 -1.01081 D2 1.10147 0.00064 0.00000 -0.00823 -0.00823 1.09324 D3 -3.08648 -0.00075 0.00000 -0.02747 -0.02748 -3.11396 D4 1.08938 -0.00015 0.00000 -0.02643 -0.02642 1.06296 D5 -3.10589 0.00065 0.00000 -0.01029 -0.01029 -3.11618 D6 -1.01066 -0.00074 0.00000 -0.02953 -0.02954 -1.04019 D7 -3.09224 -0.00013 0.00000 -0.02237 -0.02237 -3.11460 D8 -1.00432 0.00067 0.00000 -0.00624 -0.00623 -1.01055 D9 1.09091 -0.00072 0.00000 -0.02548 -0.02548 1.06543 D10 2.58851 -0.00076 0.00000 0.00166 0.00154 2.59005 D11 -1.74576 -0.00095 0.00000 0.01446 0.01452 -1.73124 D12 0.56506 0.00071 0.00000 0.03991 0.03983 0.60489 D13 -1.54132 -0.00061 0.00000 0.00981 0.00975 -1.53156 D14 0.40760 -0.00080 0.00000 0.02261 0.02273 0.43034 D15 2.71842 0.00086 0.00000 0.04806 0.04805 2.76646 D16 0.45746 -0.00038 0.00000 0.01272 0.01255 0.47001 D17 2.40638 -0.00058 0.00000 0.02552 0.02553 2.43191 D18 -1.56599 0.00109 0.00000 0.05097 0.05084 -1.51515 D19 -2.90809 -0.00054 0.00000 -0.02816 -0.02825 -2.93634 D20 1.24921 -0.00035 0.00000 -0.02629 -0.02633 1.22288 D21 -0.69132 -0.00033 0.00000 -0.03185 -0.03184 -0.72316 D22 -0.12333 0.00136 0.00000 0.01581 0.01584 -0.10749 D23 -2.17934 0.00034 0.00000 0.00430 0.00430 -2.17504 D24 1.98479 -0.00200 0.00000 0.00072 0.00058 1.98537 D25 -0.95176 -0.00118 0.00000 -0.06396 -0.06389 -1.01565 D26 -2.96667 -0.00106 0.00000 -0.06312 -0.06305 -3.02972 D27 1.17942 -0.00132 0.00000 -0.06910 -0.06902 1.11039 D28 0.72966 0.00044 0.00000 -0.03905 -0.03903 0.69063 D29 -1.28525 0.00056 0.00000 -0.03822 -0.03820 -1.32344 D30 2.86084 0.00030 0.00000 -0.04420 -0.04417 2.81667 D31 2.92487 0.00011 0.00000 -0.07092 -0.07101 2.85386 D32 0.90996 0.00024 0.00000 -0.07008 -0.07017 0.83979 D33 -1.22714 -0.00003 0.00000 -0.07606 -0.07615 -1.30329 D34 0.82282 -0.00146 0.00000 -0.04033 -0.04011 0.78271 D35 -0.91454 -0.00061 0.00000 -0.02916 -0.02944 -0.94398 D36 -3.07358 -0.00073 0.00000 -0.02329 -0.02324 -3.09682 D37 -0.27089 -0.00164 0.00000 -0.03596 -0.03589 -0.30678 D38 1.01287 -0.00005 0.00000 -0.00604 -0.00604 1.00684 D39 3.10516 0.00006 0.00000 -0.00382 -0.00382 3.10135 D40 -1.09230 -0.00008 0.00000 -0.00624 -0.00623 -1.09853 D41 3.11982 -0.00001 0.00000 -0.01148 -0.01148 3.10833 D42 -1.07108 0.00011 0.00000 -0.00927 -0.00926 -1.08034 D43 1.01465 -0.00004 0.00000 -0.01168 -0.01168 1.00297 D44 -1.11031 -0.00013 0.00000 -0.00936 -0.00936 -1.11967 D45 0.98198 -0.00002 0.00000 -0.00714 -0.00714 0.97484 D46 3.06770 -0.00016 0.00000 -0.00955 -0.00956 3.05814 D47 0.54483 0.00114 0.00000 0.03628 0.03625 0.58108 D48 1.52570 -0.00217 0.00000 -0.42995 -0.42995 1.09575 Item Value Threshold Converged? Maximum Force 0.005923 0.000450 NO RMS Force 0.001294 0.000300 NO Maximum Displacement 0.681159 0.001800 NO RMS Displacement 0.096796 0.001200 NO Predicted change in Energy=-1.152915D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.426287 1.461481 -1.402070 2 1 0 -0.594150 1.683832 -1.709867 3 1 0 1.013089 2.375884 -1.477392 4 1 0 0.841991 0.715123 -2.072744 5 6 0 0.434608 0.971753 0.026455 6 1 0 -0.009737 1.713274 0.700171 7 6 0 -0.322454 -0.349002 0.340880 8 1 0 0.583214 -0.555863 1.278390 9 6 0 -1.704089 -0.239370 0.928851 10 1 0 -1.618317 0.327078 1.857101 11 1 0 -2.044566 -1.240691 1.193521 12 6 0 -2.719434 0.432211 0.002106 13 1 0 -2.796005 -0.099103 -0.945346 14 1 0 -3.703898 0.444051 0.467379 15 1 0 -2.439124 1.464940 -0.206922 16 8 0 1.767437 0.720720 0.427928 17 8 0 1.652465 0.028242 1.629838 18 1 0 1.481358 -1.837789 -0.406937 19 8 0 -0.333634 -1.343558 -0.599593 20 8 0 0.950732 -1.552475 -1.163971 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088793 0.000000 3 H 1.089101 1.765275 0.000000 4 H 1.086124 1.769909 1.772525 0.000000 5 C 1.510161 2.140144 2.137237 2.153709 0.000000 6 H 2.161696 2.480059 2.495396 3.067704 1.095988 7 C 2.622277 2.900310 3.537624 2.883379 1.554477 8 H 3.358447 3.915623 4.046512 3.593393 1.980665 9 C 3.586724 3.448696 4.473546 4.050081 2.618236 10 H 4.011168 3.951325 4.716010 4.652675 2.825132 11 H 4.488200 4.368776 5.437154 4.777646 3.521825 12 C 3.595368 3.002373 4.460774 4.131439 3.199950 13 H 3.609319 2.934539 4.573601 3.894740 3.539490 14 H 4.646335 3.993494 5.455646 5.214481 4.195249 15 H 3.104669 2.389705 3.789682 3.848277 2.925070 16 O 2.386693 3.327889 2.634171 2.666430 1.414437 17 O 3.570735 4.352228 3.946530 3.851985 2.223561 18 H 3.603976 4.290358 4.372663 3.114653 3.029363 19 O 3.014912 3.235068 4.051967 2.791135 2.518491 20 O 3.068496 3.627443 3.941335 2.445341 2.838173 6 7 8 9 10 6 H 0.000000 7 C 2.116569 0.000000 8 H 2.415556 1.319830 0.000000 9 C 2.595370 1.505538 2.335401 0.000000 10 H 2.418173 2.106009 2.441563 1.090812 0.000000 11 H 3.620751 2.118437 2.716877 1.090238 1.754972 12 C 3.077479 2.543733 3.675959 1.529968 2.159750 13 H 3.708872 2.799157 4.070964 2.173607 3.069574 14 H 3.913048 3.475500 4.476259 2.163159 2.508915 15 H 2.605074 2.840909 3.927381 2.175989 2.495725 16 O 2.053686 2.349367 1.937868 3.636508 3.696055 17 O 2.542937 2.388311 1.268066 3.439398 3.292259 18 H 4.007380 2.455494 2.300070 3.806092 4.406870 19 O 3.337442 1.368852 2.233360 2.330991 3.236786 20 O 3.881062 2.309529 2.663350 3.626599 4.388577 11 12 13 14 15 11 H 0.000000 12 C 2.161832 0.000000 13 H 2.538234 1.088955 0.000000 14 H 2.473665 1.088939 1.764958 0.000000 15 H 3.072028 1.090319 1.766031 1.759701 0.000000 16 O 4.354840 4.516257 4.835596 5.478468 4.318802 17 O 3.933015 4.682543 5.141661 5.496802 4.709447 18 H 3.917924 4.792376 4.648520 5.732198 5.130126 19 O 2.480549 3.034376 2.780554 3.961395 3.531988 20 O 3.824498 4.332301 4.024689 5.320996 4.638088 16 17 18 19 20 16 O 0.000000 17 O 1.391880 0.000000 18 H 2.706438 2.767634 0.000000 19 O 3.119542 3.285847 1.890920 0.000000 20 O 2.892847 3.285797 0.967506 1.418367 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.434489 -0.981702 -1.758254 2 1 0 0.585815 -1.118794 -2.112734 3 1 0 -1.028927 -1.831744 -2.090238 4 1 0 -0.839373 -0.072372 -2.192825 5 6 0 -0.447297 -0.914284 -0.249652 6 1 0 -0.013749 -1.820125 0.189298 7 6 0 0.319526 0.256498 0.426845 8 1 0 -0.590053 0.200110 1.381537 9 6 0 1.696464 -0.028569 0.964826 10 1 0 1.599909 -0.832711 1.695513 11 1 0 2.044192 0.854044 1.502132 12 6 0 2.711512 -0.422206 -0.110129 13 1 0 2.798673 0.353732 -0.869172 14 1 0 3.692931 -0.574793 0.336325 15 1 0 2.423322 -1.351250 -0.602693 16 8 0 -1.780300 -0.772857 0.201716 17 8 0 -1.666615 -0.448329 1.550451 18 1 0 -1.466300 1.914143 0.122727 19 8 0 0.345380 1.475589 -0.195173 20 8 0 -0.933557 1.848265 -0.682203 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9269297 1.2729534 1.1973836 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 520.5047096167 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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 = 520.4917295329 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.44D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-16ooh-avtz-14-ts040.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998619 0.047315 -0.002197 -0.022736 Ang= 6.02 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7593 S= 0.5047 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) = -497.812785731 A.U. after 18 cycles NFock= 18 Conv=0.61D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7594 S= 0.5047 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7594, 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 0.000078670 0.000022030 -0.000116989 2 1 0.000052605 0.000022172 -0.000070656 3 1 -0.000027764 0.000094650 -0.000026722 4 1 0.000078388 -0.000000840 0.000069595 5 6 -0.000335071 -0.000253793 -0.000402592 6 1 0.000196254 0.000006654 0.000103965 7 6 0.000289399 0.000546370 0.000791414 8 1 -0.001002795 -0.000146991 -0.000461925 9 6 -0.000103796 0.000043509 -0.000061808 10 1 0.000046841 -0.000072788 0.000120958 11 1 -0.000109810 -0.000048108 -0.000101927 12 6 -0.000060973 0.000074047 0.000050455 13 1 -0.000013890 -0.000033356 -0.000056601 14 1 -0.000052308 -0.000038998 -0.000002780 15 1 -0.000208170 -0.000039037 0.000058340 16 8 0.000267056 -0.000256315 0.000979064 17 8 0.001417005 0.000665745 -0.000300290 18 1 0.000091773 0.000352336 0.000329923 19 8 -0.000578854 -0.000844029 -0.000853670 20 8 -0.000024561 -0.000093256 -0.000047753 ------------------------------------------------------------------- Cartesian Forces: Max 0.001417005 RMS 0.000376067 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001287328 RMS 0.000276496 Search for a saddle point. Step number 3 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.08322 0.00082 0.00145 0.00196 0.00249 Eigenvalues --- 0.00602 0.00967 0.01777 0.02409 0.03151 Eigenvalues --- 0.03250 0.03516 0.03772 0.04359 0.04449 Eigenvalues --- 0.04485 0.04575 0.04886 0.05933 0.07178 Eigenvalues --- 0.07253 0.09424 0.10723 0.11185 0.11935 Eigenvalues --- 0.12213 0.13177 0.13641 0.14744 0.15324 Eigenvalues --- 0.15806 0.16803 0.18572 0.19388 0.20484 Eigenvalues --- 0.23367 0.25134 0.26846 0.27522 0.28897 Eigenvalues --- 0.29670 0.29967 0.32030 0.32509 0.32682 Eigenvalues --- 0.32886 0.33056 0.33177 0.33280 0.33604 Eigenvalues --- 0.33741 0.34355 0.42493 0.45947 Eigenvectors required to have negative eigenvalues: R11 R8 R18 D34 A13 1 0.73596 -0.59332 -0.14332 0.11223 0.10662 A19 D25 R6 D27 D26 1 -0.08168 -0.07092 0.06892 -0.06594 -0.06402 RFO step: Lambda0=1.129946632D-05 Lambda=-3.61960912D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05012196 RMS(Int)= 0.01823761 Iteration 2 RMS(Cart)= 0.03071370 RMS(Int)= 0.00288759 Iteration 3 RMS(Cart)= 0.00270600 RMS(Int)= 0.00027226 Iteration 4 RMS(Cart)= 0.00001184 RMS(Int)= 0.00027217 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00027217 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05752 -0.00002 0.00000 -0.00029 -0.00029 2.05723 R2 2.05810 0.00007 0.00000 0.00008 0.00008 2.05818 R3 2.05248 -0.00001 0.00000 0.00033 0.00033 2.05280 R4 2.85379 0.00018 0.00000 0.00012 0.00012 2.85391 R5 2.07112 -0.00001 0.00000 -0.00013 -0.00013 2.07099 R6 2.93754 0.00031 0.00000 -0.00159 -0.00163 2.93590 R7 2.67290 0.00054 0.00000 0.00277 0.00305 2.67595 R8 2.49412 -0.00002 0.00000 -0.00439 -0.00471 2.48941 R9 2.84505 0.00045 0.00000 -0.00134 -0.00134 2.84372 R10 2.58676 0.00082 0.00000 -0.00324 -0.00324 2.58351 R11 2.39630 0.00120 0.00000 0.01233 0.01215 2.40845 R12 2.06134 0.00007 0.00000 0.00023 0.00023 2.06156 R13 2.06025 0.00005 0.00000 -0.00015 -0.00015 2.06010 R14 2.89122 0.00017 0.00000 0.00014 0.00014 2.89136 R15 2.05783 0.00007 0.00000 0.00031 0.00031 2.05814 R16 2.05780 0.00005 0.00000 0.00001 0.00001 2.05781 R17 2.06040 -0.00010 0.00000 -0.00050 -0.00050 2.05990 R18 2.63027 -0.00071 0.00000 -0.00044 -0.00021 2.63006 R19 1.82832 0.00020 0.00000 0.00482 0.00482 1.83314 R20 2.68033 -0.00009 0.00000 -0.00576 -0.00576 2.67456 A1 1.89015 -0.00008 0.00000 -0.00028 -0.00028 1.88987 A2 1.90126 0.00001 0.00000 0.00104 0.00105 1.90231 A3 1.91644 0.00014 0.00000 0.00118 0.00118 1.91763 A4 1.90501 0.00002 0.00000 0.00065 0.00065 1.90566 A5 1.91211 0.00004 0.00000 0.00070 0.00070 1.91280 A6 1.93817 -0.00012 0.00000 -0.00323 -0.00323 1.93494 A7 1.93889 0.00008 0.00000 0.00438 0.00431 1.94321 A8 2.05351 0.00012 0.00000 -0.00236 -0.00208 2.05143 A9 1.90842 -0.00015 0.00000 -0.00487 -0.00466 1.90376 A10 1.82664 -0.00007 0.00000 0.00184 0.00177 1.82841 A11 1.90460 -0.00014 0.00000 0.00116 0.00117 1.90577 A12 1.82421 0.00014 0.00000 0.00006 -0.00037 1.82385 A13 1.51342 -0.00027 0.00000 -0.00438 -0.00520 1.50822 A14 2.05337 0.00050 0.00000 0.01133 0.01151 2.06488 A15 2.07411 -0.00003 0.00000 -0.00296 -0.00304 2.07107 A16 1.94307 0.00016 0.00000 0.01428 0.01465 1.95771 A17 1.96033 -0.00004 0.00000 -0.02805 -0.02791 1.93242 A18 1.88992 -0.00029 0.00000 0.00543 0.00523 1.89515 A19 2.35081 0.00021 0.00000 0.00690 0.00504 2.35585 A20 1.87338 -0.00019 0.00000 0.00240 0.00239 1.87578 A21 1.89075 -0.00023 0.00000 -0.00366 -0.00366 1.88709 A22 1.98715 0.00070 0.00000 0.00269 0.00268 1.98983 A23 1.87016 0.00010 0.00000 -0.00052 -0.00052 1.86964 A24 1.91739 -0.00011 0.00000 0.00150 0.00149 1.91888 A25 1.92085 -0.00031 0.00000 -0.00252 -0.00252 1.91833 A26 1.93854 -0.00001 0.00000 -0.00080 -0.00080 1.93774 A27 1.92403 -0.00005 0.00000 -0.00138 -0.00138 1.92265 A28 1.94043 0.00020 0.00000 0.00253 0.00253 1.94296 A29 1.88966 -0.00001 0.00000 -0.00087 -0.00087 1.88879 A30 1.88959 -0.00003 0.00000 0.00083 0.00083 1.89042 A31 1.87973 -0.00010 0.00000 -0.00035 -0.00035 1.87938 A32 1.82923 0.00025 0.00000 0.00895 0.00842 1.83764 A33 1.63032 -0.00019 0.00000 0.00533 0.00406 1.63439 A34 1.95304 -0.00129 0.00000 0.00735 0.00735 1.96039 A35 1.80156 -0.00027 0.00000 0.01460 0.01460 1.81616 D1 -1.01081 -0.00012 0.00000 -0.00108 -0.00107 -1.01188 D2 1.09324 -0.00005 0.00000 0.00329 0.00337 1.09661 D3 -3.11396 0.00010 0.00000 -0.00213 -0.00221 -3.11617 D4 1.06296 -0.00011 0.00000 -0.00029 -0.00028 1.06268 D5 -3.11618 -0.00005 0.00000 0.00408 0.00416 -3.11202 D6 -1.04019 0.00010 0.00000 -0.00133 -0.00142 -1.04161 D7 -3.11460 -0.00014 0.00000 -0.00109 -0.00107 -3.11568 D8 -1.01055 -0.00008 0.00000 0.00329 0.00336 -1.00719 D9 1.06543 0.00007 0.00000 -0.00213 -0.00222 1.06321 D10 2.59005 -0.00025 0.00000 0.02768 0.02759 2.61763 D11 -1.73124 -0.00014 0.00000 0.04331 0.04330 -1.68794 D12 0.60489 -0.00004 0.00000 0.06315 0.06322 0.66811 D13 -1.53156 -0.00012 0.00000 0.03333 0.03328 -1.49828 D14 0.43034 -0.00001 0.00000 0.04896 0.04900 0.47933 D15 2.76646 0.00009 0.00000 0.06880 0.06892 2.83538 D16 0.47001 -0.00024 0.00000 0.03539 0.03516 0.50517 D17 2.43191 -0.00013 0.00000 0.05103 0.05087 2.48278 D18 -1.51515 -0.00004 0.00000 0.07086 0.07079 -1.44436 D19 -2.93634 -0.00014 0.00000 0.01330 0.01344 -2.92290 D20 1.22288 -0.00006 0.00000 0.01023 0.01031 1.23318 D21 -0.72316 0.00001 0.00000 0.00763 0.00798 -0.71517 D22 -0.10749 0.00004 0.00000 -0.10237 -0.10242 -0.20991 D23 -2.17504 -0.00040 0.00000 -0.11492 -0.11495 -2.29000 D24 1.98537 -0.00011 0.00000 -0.11231 -0.11224 1.87313 D25 -1.01565 -0.00006 0.00000 -0.01004 -0.00982 -1.02546 D26 -3.02972 0.00003 0.00000 -0.00882 -0.00860 -3.03832 D27 1.11039 0.00012 0.00000 -0.00470 -0.00448 1.10592 D28 0.69063 -0.00007 0.00000 -0.00181 -0.00203 0.68860 D29 -1.32344 0.00002 0.00000 -0.00059 -0.00082 -1.32426 D30 2.81667 0.00010 0.00000 0.00353 0.00331 2.81998 D31 2.85386 -0.00021 0.00000 -0.02397 -0.02397 2.82989 D32 0.83979 -0.00012 0.00000 -0.02275 -0.02275 0.81703 D33 -1.30329 -0.00004 0.00000 -0.01863 -0.01863 -1.32192 D34 0.78271 -0.00028 0.00000 -0.01559 -0.01584 0.76688 D35 -0.94398 0.00010 0.00000 0.00880 0.00911 -0.93487 D36 -3.09682 0.00013 0.00000 0.00550 0.00543 -3.09139 D37 -0.30678 0.00000 0.00000 0.11275 0.11282 -0.19396 D38 1.00684 -0.00005 0.00000 -0.01996 -0.01996 0.98687 D39 3.10135 -0.00011 0.00000 -0.02248 -0.02248 3.07887 D40 -1.09853 -0.00014 0.00000 -0.02219 -0.02219 -1.12072 D41 3.10833 0.00010 0.00000 -0.01396 -0.01396 3.09437 D42 -1.08034 0.00004 0.00000 -0.01648 -0.01648 -1.09682 D43 1.00297 0.00001 0.00000 -0.01619 -0.01619 0.98678 D44 -1.11967 -0.00002 0.00000 -0.01521 -0.01521 -1.13489 D45 0.97484 -0.00008 0.00000 -0.01773 -0.01773 0.95711 D46 3.05814 -0.00011 0.00000 -0.01744 -0.01744 3.04070 D47 0.58108 -0.00018 0.00000 -0.05153 -0.05150 0.52958 D48 1.09575 -0.00075 0.00000 -0.37617 -0.37617 0.71958 Item Value Threshold Converged? Maximum Force 0.001287 0.000450 NO RMS Force 0.000276 0.000300 YES Maximum Displacement 0.588485 0.001800 NO RMS Displacement 0.072122 0.001200 NO Predicted change in Energy=-2.157304D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.409770 1.446115 -1.397440 2 1 0 -0.611830 1.700728 -1.674271 3 1 0 1.021036 2.343338 -1.484463 4 1 0 0.784149 0.691198 -2.082992 5 6 0 0.445949 0.944754 0.026674 6 1 0 0.045339 1.690786 0.722367 7 6 0 -0.336471 -0.358021 0.349638 8 1 0 0.570106 -0.573401 1.280827 9 6 0 -1.721984 -0.234614 0.923778 10 1 0 -1.642000 0.329432 1.854148 11 1 0 -2.071719 -1.233987 1.183374 12 6 0 -2.725681 0.441982 -0.012083 13 1 0 -2.784093 -0.080436 -0.965942 14 1 0 -3.717418 0.441520 0.437647 15 1 0 -2.450463 1.478795 -0.205715 16 8 0 1.785328 0.650707 0.379941 17 8 0 1.702159 -0.064775 1.570819 18 1 0 1.546685 -1.526376 -0.352750 19 8 0 -0.334562 -1.369273 -0.570376 20 8 0 0.951471 -1.597736 -1.115401 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088637 0.000000 3 H 1.089141 1.765001 0.000000 4 H 1.086296 1.770582 1.773109 0.000000 5 C 1.510223 2.140936 2.137825 2.151595 0.000000 6 H 2.164776 2.485125 2.499582 3.068396 1.095920 7 C 2.619936 2.900082 3.536112 2.876515 1.553612 8 H 3.358164 3.911680 4.044444 3.600042 1.973096 9 C 3.571733 3.424595 4.468738 4.022250 2.625955 10 H 4.003694 3.923193 4.721642 4.638765 2.842149 11 H 4.472285 4.348559 5.429525 4.746732 3.524701 12 C 3.571912 2.969121 4.452073 4.082852 3.211467 13 H 3.566134 2.897067 4.541206 3.817797 3.531214 14 H 4.627141 3.961121 5.455673 5.165275 4.213759 15 H 3.098744 2.363574 3.799203 3.821936 2.954388 16 O 2.384096 3.326965 2.631567 2.658954 1.416050 17 O 3.572621 4.359146 3.949390 3.842469 2.231949 18 H 3.349575 4.101196 4.065927 2.914246 2.731678 19 O 3.027288 3.274197 4.056683 2.790172 2.514038 20 O 3.104514 3.692710 3.958927 2.490672 2.832692 6 7 8 9 10 6 H 0.000000 7 C 2.117148 0.000000 8 H 2.390355 1.317339 0.000000 9 C 2.621290 1.504829 2.344341 0.000000 10 H 2.445674 2.107261 2.457075 1.090933 0.000000 11 H 3.639884 2.115069 2.724905 1.090161 1.754672 12 C 3.126896 2.545422 3.683047 1.530042 2.160984 13 H 3.740761 2.792608 4.067141 2.173221 3.070061 14 H 3.974930 3.475315 4.485964 2.162230 2.515233 15 H 2.671199 2.855044 3.942734 2.177661 2.493528 16 O 2.055866 2.349570 1.945970 3.657976 3.744740 17 O 2.558695 2.394429 1.274496 3.488877 3.379212 18 H 3.709454 2.324796 2.128483 3.739300 4.299085 19 O 3.343571 1.367136 2.208798 2.333428 3.236249 20 O 3.874641 2.311282 2.633744 3.628183 4.388426 11 12 13 14 15 11 H 0.000000 12 C 2.160013 0.000000 13 H 2.541204 1.089119 0.000000 14 H 2.464094 1.088944 1.764538 0.000000 15 H 3.071189 1.090055 1.766481 1.759269 0.000000 16 O 4.367423 4.532820 4.819292 5.507023 4.355531 17 O 3.969801 4.729498 5.153820 5.559876 4.773149 18 H 3.941829 4.716312 4.606776 5.675220 5.002986 19 O 2.472177 3.051195 2.796029 3.967215 3.566722 20 O 3.815279 4.347322 4.034721 5.326260 4.676080 16 17 18 19 20 16 O 0.000000 17 O 1.391769 0.000000 18 H 2.309432 2.420861 0.000000 19 O 3.078531 3.230273 1.900298 0.000000 20 O 2.826103 3.182653 0.970056 1.415319 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.369716 -1.459106 -1.402595 2 1 0 0.658943 -1.691398 -1.672838 3 1 0 -0.960767 -2.369379 -1.493648 4 1 0 -0.755973 -0.712346 -2.090487 5 6 0 -0.425983 -0.958975 0.021299 6 1 0 -0.013760 -1.696284 0.719502 7 6 0 0.325840 0.360420 0.349429 8 1 0 -0.591201 0.555838 1.274756 9 6 0 1.709968 0.267017 0.932504 10 1 0 1.636249 -0.298847 1.862288 11 1 0 2.036220 1.273693 1.194444 12 6 0 2.734158 -0.387398 0.003093 13 1 0 2.787366 0.136384 -0.950323 14 1 0 3.722723 -0.365489 0.459226 15 1 0 2.482791 -1.429901 -0.192405 16 8 0 -1.773690 -0.694180 0.365924 17 8 0 -1.713785 0.022668 1.557378 18 1 0 -1.577681 1.487741 -0.365017 19 8 0 0.307902 1.371601 -0.570490 20 8 0 -0.979242 1.572191 -1.123798 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9757775 1.2635205 1.1959185 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 521.6891836481 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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 = 521.6762642676 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.46D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-16ooh-avtz-14-ts040.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.989951 0.141015 0.004579 -0.009494 Ang= 16.26 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7593 S= 0.5047 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) = -497.812639764 A.U. after 17 cycles NFock= 17 Conv=0.96D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7591 S= 0.5045 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7591, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006329 0.000119315 -0.000008689 2 1 0.000134306 -0.000039094 -0.000081018 3 1 0.000039123 -0.000015155 -0.000025620 4 1 -0.000030042 -0.000005914 -0.000170217 5 6 -0.000960193 0.000752392 -0.000104481 6 1 0.000003589 0.000000792 -0.000036259 7 6 -0.000528575 -0.000564627 -0.000371708 8 1 0.001259893 -0.000188137 0.000518761 9 6 -0.000036042 0.000131944 0.000004667 10 1 -0.000019728 0.000000888 -0.000008141 11 1 0.000041712 -0.000006302 0.000043443 12 6 -0.000128356 0.000035069 0.000026366 13 1 0.000010143 0.000005602 -0.000002665 14 1 -0.000031513 0.000013197 0.000014675 15 1 -0.000058765 0.000004065 0.000060115 16 8 0.000437659 0.001068316 -0.002512617 17 8 -0.001045285 -0.001293998 0.002852120 18 1 0.000211052 -0.000925272 -0.000414081 19 8 -0.001213008 0.001463778 0.001326295 20 8 0.001920362 -0.000556860 -0.001110946 ------------------------------------------------------------------- Cartesian Forces: Max 0.002852120 RMS 0.000758026 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004154088 RMS 0.000625936 Search for a saddle point. Step number 4 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.08243 -0.00208 0.00147 0.00237 0.00356 Eigenvalues --- 0.00635 0.00975 0.01792 0.02414 0.03150 Eigenvalues --- 0.03251 0.03536 0.03779 0.04359 0.04449 Eigenvalues --- 0.04488 0.04575 0.04887 0.05952 0.07179 Eigenvalues --- 0.07252 0.09441 0.10725 0.11192 0.11935 Eigenvalues --- 0.12214 0.13193 0.13654 0.14749 0.15324 Eigenvalues --- 0.15808 0.16839 0.18565 0.19421 0.20543 Eigenvalues --- 0.23494 0.25297 0.26845 0.27549 0.28910 Eigenvalues --- 0.29701 0.30049 0.32179 0.32510 0.32672 Eigenvalues --- 0.32886 0.33057 0.33181 0.33271 0.33599 Eigenvalues --- 0.33739 0.34361 0.43030 0.46002 Eigenvectors required to have negative eigenvalues: R11 R8 R18 D34 A13 1 0.73610 -0.59022 -0.13972 0.11500 0.10696 A19 D25 R6 A33 D27 1 -0.08053 -0.06945 0.06792 -0.06506 -0.06390 RFO step: Lambda0=1.765590577D-05 Lambda=-2.10550993D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.14108502 RMS(Int)= 0.01094651 Iteration 2 RMS(Cart)= 0.01287214 RMS(Int)= 0.00009008 Iteration 3 RMS(Cart)= 0.00008990 RMS(Int)= 0.00005912 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005912 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05723 -0.00012 0.00000 -0.00099 -0.00099 2.05623 R2 2.05818 0.00001 0.00000 -0.00052 -0.00052 2.05765 R3 2.05280 0.00010 0.00000 0.00052 0.00052 2.05333 R4 2.85391 0.00029 0.00000 0.00041 0.00041 2.85431 R5 2.07099 -0.00002 0.00000 0.00020 0.00020 2.07119 R6 2.93590 0.00033 0.00000 0.00164 0.00163 2.93753 R7 2.67595 0.00030 0.00000 0.00405 0.00411 2.68006 R8 2.48941 0.00090 0.00000 0.01578 0.01577 2.50518 R9 2.84372 0.00027 0.00000 0.00524 0.00524 2.84896 R10 2.58351 0.00015 0.00000 0.00309 0.00309 2.58660 R11 2.40845 -0.00072 0.00000 -0.01333 -0.01334 2.39511 R12 2.06156 -0.00001 0.00000 0.00092 0.00092 2.06248 R13 2.06010 0.00000 0.00000 -0.00068 -0.00068 2.05942 R14 2.89136 0.00011 0.00000 0.00042 0.00042 2.89178 R15 2.05814 0.00000 0.00000 0.00119 0.00119 2.05933 R16 2.05781 0.00003 0.00000 0.00010 0.00010 2.05791 R17 2.05990 -0.00002 0.00000 -0.00071 -0.00071 2.05920 R18 2.63006 0.00281 0.00000 0.01173 0.01170 2.64176 R19 1.83314 -0.00026 0.00000 -0.00319 -0.00319 1.82995 R20 2.67456 0.00276 0.00000 0.01949 0.01949 2.69405 A1 1.88987 -0.00003 0.00000 0.00248 0.00246 1.89233 A2 1.90231 -0.00015 0.00000 -0.00525 -0.00525 1.89705 A3 1.91763 0.00012 0.00000 0.00248 0.00246 1.92009 A4 1.90566 -0.00007 0.00000 0.00147 0.00147 1.90713 A5 1.91280 -0.00002 0.00000 0.00461 0.00461 1.91741 A6 1.93494 0.00015 0.00000 -0.00566 -0.00566 1.92928 A7 1.94321 -0.00004 0.00000 0.00303 0.00301 1.94622 A8 2.05143 0.00016 0.00000 -0.00093 -0.00084 2.05059 A9 1.90376 0.00000 0.00000 -0.00135 -0.00139 1.90237 A10 1.82841 0.00003 0.00000 -0.00109 -0.00111 1.82730 A11 1.90577 0.00003 0.00000 -0.00204 -0.00197 1.90380 A12 1.82385 -0.00019 0.00000 0.00217 0.00209 1.82593 A13 1.50822 0.00038 0.00000 -0.00198 -0.00212 1.50610 A14 2.06488 -0.00019 0.00000 -0.00684 -0.00686 2.05802 A15 2.07107 0.00010 0.00000 -0.00286 -0.00311 2.06796 A16 1.95771 -0.00042 0.00000 -0.00903 -0.00909 1.94863 A17 1.93242 0.00031 0.00000 0.03776 0.03791 1.97033 A18 1.89515 -0.00009 0.00000 -0.00954 -0.00966 1.88549 A19 2.35585 0.00021 0.00000 0.00779 0.00759 2.36344 A20 1.87578 -0.00010 0.00000 0.00037 0.00035 1.87613 A21 1.88709 -0.00019 0.00000 -0.00830 -0.00829 1.87880 A22 1.98983 0.00045 0.00000 0.00973 0.00973 1.99956 A23 1.86964 0.00006 0.00000 0.00186 0.00186 1.87150 A24 1.91888 -0.00016 0.00000 -0.00133 -0.00135 1.91753 A25 1.91833 -0.00007 0.00000 -0.00274 -0.00271 1.91562 A26 1.93774 0.00001 0.00000 0.00054 0.00053 1.93827 A27 1.92265 0.00000 0.00000 -0.00124 -0.00124 1.92141 A28 1.94296 0.00001 0.00000 0.00358 0.00358 1.94654 A29 1.88879 0.00000 0.00000 -0.00301 -0.00301 1.88578 A30 1.89042 0.00001 0.00000 0.00280 0.00279 1.89320 A31 1.87938 -0.00004 0.00000 -0.00289 -0.00289 1.87649 A32 1.83764 -0.00024 0.00000 -0.00134 -0.00132 1.83632 A33 1.63439 -0.00033 0.00000 -0.00571 -0.00589 1.62849 A34 1.96039 0.00415 0.00000 0.00574 0.00574 1.96614 A35 1.81616 0.00106 0.00000 -0.00535 -0.00535 1.81081 D1 -1.01188 -0.00004 0.00000 -0.12490 -0.12489 -1.13677 D2 1.09661 0.00009 0.00000 -0.12455 -0.12452 0.97208 D3 -3.11617 -0.00005 0.00000 -0.12338 -0.12343 3.04358 D4 1.06268 -0.00002 0.00000 -0.11755 -0.11753 0.94515 D5 -3.11202 0.00011 0.00000 -0.11720 -0.11716 3.05401 D6 -1.04161 -0.00003 0.00000 -0.11603 -0.11607 -1.15768 D7 -3.11568 -0.00003 0.00000 -0.11632 -0.11632 3.05119 D8 -1.00719 0.00010 0.00000 -0.11597 -0.11595 -1.12314 D9 1.06321 -0.00004 0.00000 -0.11481 -0.11485 0.94836 D10 2.61763 0.00020 0.00000 -0.01679 -0.01672 2.60091 D11 -1.68794 -0.00011 0.00000 -0.02938 -0.02938 -1.71732 D12 0.66811 -0.00038 0.00000 -0.05865 -0.05862 0.60949 D13 -1.49828 0.00028 0.00000 -0.01431 -0.01423 -1.51251 D14 0.47933 -0.00003 0.00000 -0.02691 -0.02689 0.45244 D15 2.83538 -0.00031 0.00000 -0.05617 -0.05613 2.77925 D16 0.50517 0.00025 0.00000 -0.01614 -0.01602 0.48915 D17 2.48278 -0.00006 0.00000 -0.02873 -0.02867 2.45411 D18 -1.44436 -0.00034 0.00000 -0.05800 -0.05791 -1.50227 D19 -2.92290 -0.00011 0.00000 0.00130 0.00137 -2.92153 D20 1.23318 -0.00008 0.00000 -0.00031 -0.00024 1.23294 D21 -0.71517 -0.00004 0.00000 0.00074 0.00085 -0.71432 D22 -0.20991 0.00009 0.00000 0.03769 0.03778 -0.17214 D23 -2.29000 0.00021 0.00000 0.04742 0.04750 -2.24250 D24 1.87313 0.00040 0.00000 0.03913 0.03926 1.91239 D25 -1.02546 -0.00013 0.00000 -0.19816 -0.19812 -1.22359 D26 -3.03832 -0.00005 0.00000 -0.19635 -0.19631 3.04856 D27 1.10592 -0.00012 0.00000 -0.19325 -0.19320 0.91272 D28 0.68860 -0.00002 0.00000 -0.20941 -0.20944 0.47916 D29 -1.32426 0.00007 0.00000 -0.20759 -0.20763 -1.53188 D30 2.81998 -0.00001 0.00000 -0.20450 -0.20451 2.61547 D31 2.82989 0.00003 0.00000 -0.17425 -0.17427 2.65562 D32 0.81703 0.00011 0.00000 -0.17243 -0.17245 0.64458 D33 -1.32192 0.00004 0.00000 -0.16933 -0.16934 -1.49126 D34 0.76688 0.00062 0.00000 0.05140 0.05134 0.81822 D35 -0.93487 -0.00008 0.00000 0.03244 0.03246 -0.90241 D36 -3.09139 0.00031 0.00000 0.02550 0.02553 -3.06585 D37 -0.19396 -0.00013 0.00000 -0.03876 -0.03872 -0.23268 D38 0.98687 -0.00002 0.00000 -0.10058 -0.10058 0.88630 D39 3.07887 -0.00001 0.00000 -0.10480 -0.10480 2.97407 D40 -1.12072 -0.00005 0.00000 -0.10693 -0.10694 -1.22766 D41 3.09437 0.00003 0.00000 -0.09439 -0.09439 2.99999 D42 -1.09682 0.00004 0.00000 -0.09862 -0.09861 -1.19543 D43 0.98678 0.00001 0.00000 -0.10075 -0.10075 0.88603 D44 -1.13489 -0.00004 0.00000 -0.09455 -0.09455 -1.22943 D45 0.95711 -0.00003 0.00000 -0.09878 -0.09878 0.85834 D46 3.04070 -0.00007 0.00000 -0.10091 -0.10091 2.93979 D47 0.52958 0.00018 0.00000 0.01418 0.01404 0.54362 D48 0.71958 0.00145 0.00000 0.16329 0.16329 0.88287 Item Value Threshold Converged? Maximum Force 0.004154 0.000450 NO RMS Force 0.000626 0.000300 NO Maximum Displacement 0.622314 0.001800 NO RMS Displacement 0.143124 0.001200 NO Predicted change in Energy=-9.836726D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.393485 1.390798 -1.456313 2 1 0 -0.631119 1.460857 -1.815848 3 1 0 0.858232 2.371195 -1.548280 4 1 0 0.932092 0.679070 -2.075981 5 6 0 0.405347 0.950824 -0.011424 6 1 0 -0.054119 1.701997 0.641190 7 6 0 -0.323606 -0.376254 0.340550 8 1 0 0.579629 -0.517366 1.300598 9 6 0 -1.720698 -0.287209 0.900081 10 1 0 -1.644887 0.125107 1.907772 11 1 0 -2.103966 -1.302972 0.994926 12 6 0 -2.687960 0.554772 0.065107 13 1 0 -2.670848 0.248879 -0.980691 14 1 0 -3.704859 0.433627 0.435449 15 1 0 -2.443609 1.615351 0.118665 16 8 0 1.747401 0.741047 0.396306 17 8 0 1.658607 0.067062 1.617844 18 1 0 1.563541 -1.704728 -0.300374 19 8 0 -0.296354 -1.397502 -0.570408 20 8 0 1.009463 -1.633818 -1.091387 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088112 0.000000 3 H 1.088864 1.765920 0.000000 4 H 1.086574 1.767057 1.774038 0.000000 5 C 1.510438 2.142509 2.141141 2.147955 0.000000 6 H 2.167191 2.535373 2.464547 3.066270 1.096027 7 C 2.620193 2.849490 3.537357 2.920636 1.554475 8 H 3.358020 3.884780 4.066633 3.599580 1.976703 9 C 3.583026 3.408693 4.439872 4.102187 2.623668 10 H 4.132070 4.083785 4.822324 4.776818 2.927213 11 H 4.416133 4.208144 5.361158 4.751485 3.519799 12 C 3.536801 2.930797 4.298591 4.207669 3.119496 13 H 3.304593 2.515327 4.157016 3.790238 3.300785 14 H 4.614257 3.946064 5.339584 5.279095 4.166651 15 H 3.252704 2.655434 3.775203 4.133818 2.928321 16 O 2.384840 3.327027 2.688758 2.603992 1.418224 17 O 3.578163 4.356117 3.996745 3.814017 2.237456 18 H 3.505354 4.139339 4.320634 3.038751 2.911505 19 O 3.005881 3.135826 4.061081 2.843938 2.513858 20 O 3.108199 3.576782 4.033825 2.514928 2.865598 6 7 8 9 10 6 H 0.000000 7 C 2.117105 0.000000 8 H 2.400422 1.325684 0.000000 9 C 2.607959 1.507604 2.346250 0.000000 10 H 2.573199 2.110291 2.393721 1.091418 0.000000 11 H 3.654701 2.111088 2.812880 1.089800 1.755976 12 C 2.930036 2.555943 3.654183 1.530264 2.160562 13 H 3.404309 2.765142 4.044380 2.174276 3.067758 14 H 3.870271 3.478187 4.473221 2.161569 2.550766 15 H 2.447488 2.917213 3.883994 2.180125 2.461643 16 O 2.056422 2.353835 1.940371 3.652234 3.764509 17 O 2.561308 2.399412 1.267436 3.472808 3.316700 18 H 3.887049 2.395194 2.222841 3.773153 4.303279 19 O 3.336696 1.368771 2.245584 2.328915 3.205971 20 O 3.906494 2.325723 2.674475 3.637730 4.374282 11 12 13 14 15 11 H 0.000000 12 C 2.157968 0.000000 13 H 2.575395 1.089751 0.000000 14 H 2.427272 1.088997 1.763169 0.000000 15 H 3.065909 1.089680 1.768465 1.757150 0.000000 16 O 4.401067 4.451608 4.653953 5.461061 4.290228 17 O 4.052404 4.641282 5.052685 5.504471 4.633887 18 H 3.910220 4.828476 4.712692 5.733240 5.220706 19 O 2.393045 3.151988 2.918411 3.997836 3.763350 20 O 3.762393 4.449533 4.135395 5.369394 4.893366 16 17 18 19 20 16 O 0.000000 17 O 1.397961 0.000000 18 H 2.549702 2.613013 0.000000 19 O 3.112050 3.279522 1.904341 0.000000 20 O 2.897889 3.264095 0.968366 1.425631 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.356829 -1.125277 -1.676185 2 1 0 0.664001 -1.086545 -2.050878 3 1 0 -0.780646 -2.095153 -1.931809 4 1 0 -0.935128 -0.342584 -2.159512 5 6 0 -0.364559 -0.940942 -0.177057 6 1 0 0.136890 -1.771659 0.332583 7 6 0 0.312498 0.337307 0.392211 8 1 0 -0.580598 0.270819 1.369655 9 6 0 1.720820 0.216230 0.916460 10 1 0 1.678698 -0.365984 1.838656 11 1 0 2.061778 1.216764 1.181685 12 6 0 2.709816 -0.425632 -0.059044 13 1 0 2.663056 0.054227 -1.036339 14 1 0 3.726356 -0.324413 0.318204 15 1 0 2.511901 -1.489525 -0.186958 16 8 0 -1.707716 -0.864683 0.271803 17 8 0 -1.628441 -0.407185 1.590403 18 1 0 -1.639639 1.670144 0.005343 19 8 0 0.227170 1.497554 -0.328956 20 8 0 -1.095656 1.761037 -0.790619 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9042540 1.2817474 1.1923805 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 519.9043113881 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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 = 519.8912256408 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.50D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-16ooh-avtz-14-ts040.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995203 -0.095536 -0.011903 -0.017412 Ang= -11.23 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7592 S= 0.5046 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.811917277 A.U. after 17 cycles NFock= 17 Conv=0.46D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7594 S= 0.5047 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7594, 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 0.000264283 -0.000288919 0.000158235 2 1 -0.000490279 0.000481654 0.000235370 3 1 0.000129728 -0.000076203 -0.000024861 4 1 -0.000165393 -0.000151761 -0.000013818 5 6 0.001892104 -0.000665206 0.002011890 6 1 0.000173880 -0.000025483 -0.000168560 7 6 -0.000131574 0.001690738 -0.002267021 8 1 0.002244987 -0.001092166 -0.000373455 9 6 0.000146733 -0.000367236 0.000295215 10 1 -0.000534155 0.000240883 -0.000155992 11 1 0.000144903 -0.000061518 0.000713804 12 6 -0.000182336 -0.000402003 -0.000356198 13 1 -0.000515084 -0.000201674 0.000195538 14 1 0.000038889 0.000102280 0.000124236 15 1 0.000661163 0.000081016 -0.000777620 16 8 -0.000656283 -0.001234115 0.001511709 17 8 -0.002651192 0.001046458 -0.002941400 18 1 -0.000381636 0.000102537 0.000829103 19 8 0.003197451 -0.001736486 0.000567557 20 8 -0.003186189 0.002557204 0.000436268 ------------------------------------------------------------------- Cartesian Forces: Max 0.003197451 RMS 0.001143717 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004694126 RMS 0.000860013 Search for a saddle point. Step number 5 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.08230 0.00119 0.00237 0.00275 0.00343 Eigenvalues --- 0.00636 0.01016 0.01806 0.02420 0.03150 Eigenvalues --- 0.03251 0.03537 0.03779 0.04359 0.04451 Eigenvalues --- 0.04488 0.04576 0.04887 0.05957 0.07180 Eigenvalues --- 0.07256 0.09444 0.10725 0.11192 0.11936 Eigenvalues --- 0.12213 0.13188 0.13658 0.14752 0.15324 Eigenvalues --- 0.15810 0.16848 0.18566 0.19440 0.20550 Eigenvalues --- 0.23504 0.25338 0.26846 0.27551 0.28911 Eigenvalues --- 0.29701 0.30060 0.32240 0.32510 0.32674 Eigenvalues --- 0.32887 0.33057 0.33183 0.33273 0.33601 Eigenvalues --- 0.33739 0.34362 0.43297 0.46018 Eigenvectors required to have negative eigenvalues: R11 R8 R18 D34 A13 1 0.73623 -0.59168 -0.13897 0.11296 0.10659 A19 R6 D25 A33 D27 1 -0.08155 0.06775 -0.06452 -0.06298 -0.05906 RFO step: Lambda0=1.848909564D-05 Lambda=-1.45136220D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08924988 RMS(Int)= 0.00473456 Iteration 2 RMS(Cart)= 0.00562350 RMS(Int)= 0.00004598 Iteration 3 RMS(Cart)= 0.00001780 RMS(Int)= 0.00004414 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004414 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05623 0.00041 0.00000 0.00123 0.00123 2.05746 R2 2.05765 -0.00001 0.00000 0.00036 0.00036 2.05802 R3 2.05333 0.00003 0.00000 -0.00055 -0.00055 2.05278 R4 2.85431 -0.00035 0.00000 -0.00017 -0.00017 2.85415 R5 2.07119 -0.00019 0.00000 -0.00047 -0.00047 2.07072 R6 2.93753 -0.00052 0.00000 0.00008 0.00009 2.93762 R7 2.68006 -0.00121 0.00000 -0.00448 -0.00447 2.67558 R8 2.50518 -0.00060 0.00000 -0.01070 -0.01074 2.49444 R9 2.84896 0.00020 0.00000 -0.00203 -0.00203 2.84692 R10 2.58660 -0.00191 0.00000 0.00043 0.00043 2.58704 R11 2.39511 -0.00221 0.00000 0.00636 0.00633 2.40144 R12 2.06248 -0.00009 0.00000 -0.00078 -0.00078 2.06170 R13 2.05942 0.00007 0.00000 0.00078 0.00078 2.06021 R14 2.89178 0.00021 0.00000 0.00030 0.00030 2.89208 R15 2.05933 -0.00014 0.00000 -0.00089 -0.00089 2.05844 R16 2.05791 -0.00001 0.00000 0.00003 0.00003 2.05793 R17 2.05920 0.00019 0.00000 0.00066 0.00066 2.05986 R18 2.64176 -0.00263 0.00000 -0.01109 -0.01104 2.63072 R19 1.82995 0.00045 0.00000 0.00040 0.00040 1.83035 R20 2.69405 -0.00417 0.00000 -0.01419 -0.01419 2.67986 A1 1.89233 0.00001 0.00000 -0.00237 -0.00239 1.88995 A2 1.89705 0.00024 0.00000 0.00316 0.00316 1.90021 A3 1.92009 -0.00036 0.00000 -0.00291 -0.00292 1.91716 A4 1.90713 0.00003 0.00000 -0.00035 -0.00035 1.90679 A5 1.91741 0.00003 0.00000 -0.00261 -0.00262 1.91479 A6 1.92928 0.00005 0.00000 0.00502 0.00502 1.93430 A7 1.94622 -0.00022 0.00000 -0.00485 -0.00485 1.94137 A8 2.05059 -0.00026 0.00000 0.00310 0.00310 2.05369 A9 1.90237 0.00019 0.00000 0.00425 0.00431 1.90669 A10 1.82730 0.00037 0.00000 0.00049 0.00049 1.82779 A11 1.90380 0.00002 0.00000 -0.00156 -0.00160 1.90220 A12 1.82593 -0.00008 0.00000 -0.00167 -0.00171 1.82422 A13 1.50610 -0.00034 0.00000 0.00363 0.00359 1.50969 A14 2.05802 0.00013 0.00000 0.00120 0.00113 2.05915 A15 2.06796 -0.00029 0.00000 0.00475 0.00479 2.07274 A16 1.94863 0.00042 0.00000 0.00134 0.00141 1.95004 A17 1.97033 -0.00059 0.00000 -0.01866 -0.01868 1.95165 A18 1.88549 0.00048 0.00000 0.00447 0.00440 1.88989 A19 2.36344 -0.00037 0.00000 -0.00812 -0.00834 2.35510 A20 1.87613 0.00027 0.00000 -0.00047 -0.00047 1.87566 A21 1.87880 0.00080 0.00000 0.00802 0.00802 1.88682 A22 1.99956 -0.00123 0.00000 -0.00732 -0.00732 1.99224 A23 1.87150 -0.00034 0.00000 -0.00262 -0.00262 1.86888 A24 1.91753 0.00050 0.00000 0.00192 0.00191 1.91943 A25 1.91562 0.00005 0.00000 0.00073 0.00075 1.91637 A26 1.93827 0.00015 0.00000 -0.00032 -0.00032 1.93795 A27 1.92141 -0.00002 0.00000 0.00108 0.00108 1.92249 A28 1.94654 -0.00002 0.00000 -0.00199 -0.00199 1.94455 A29 1.88578 -0.00017 0.00000 0.00097 0.00097 1.88674 A30 1.89320 -0.00020 0.00000 -0.00288 -0.00289 1.89032 A31 1.87649 0.00026 0.00000 0.00329 0.00329 1.87978 A32 1.83632 -0.00032 0.00000 -0.00476 -0.00491 1.83142 A33 1.62849 0.00090 0.00000 0.00140 0.00123 1.62972 A34 1.96614 -0.00469 0.00000 -0.01057 -0.01057 1.95557 A35 1.81081 -0.00146 0.00000 -0.00429 -0.00429 1.80652 D1 -1.13677 0.00026 0.00000 0.05563 0.05562 -1.08115 D2 0.97208 0.00038 0.00000 0.05461 0.05460 1.02668 D3 3.04358 0.00024 0.00000 0.05784 0.05785 3.10143 D4 0.94515 0.00007 0.00000 0.04929 0.04929 0.99443 D5 3.05401 0.00019 0.00000 0.04827 0.04826 3.10227 D6 -1.15768 0.00005 0.00000 0.05149 0.05151 -1.10617 D7 3.05119 0.00016 0.00000 0.05038 0.05037 3.10156 D8 -1.12314 0.00028 0.00000 0.04935 0.04934 -1.07379 D9 0.94836 0.00015 0.00000 0.05258 0.05259 1.00095 D10 2.60091 -0.00005 0.00000 0.00033 0.00027 2.60118 D11 -1.71732 0.00026 0.00000 0.00403 0.00402 -1.71330 D12 0.60949 0.00087 0.00000 0.01893 0.01893 0.62842 D13 -1.51251 -0.00021 0.00000 -0.00355 -0.00361 -1.51612 D14 0.45244 0.00010 0.00000 0.00014 0.00014 0.45259 D15 2.77925 0.00071 0.00000 0.01505 0.01505 2.79430 D16 0.48915 -0.00007 0.00000 -0.00577 -0.00589 0.48326 D17 2.45411 0.00024 0.00000 -0.00207 -0.00214 2.45197 D18 -1.50227 0.00085 0.00000 0.01283 0.01277 -1.48950 D19 -2.92153 0.00010 0.00000 -0.01545 -0.01546 -2.93700 D20 1.23294 0.00023 0.00000 -0.01117 -0.01120 1.22175 D21 -0.71432 -0.00016 0.00000 -0.01029 -0.01028 -0.72460 D22 -0.17214 0.00036 0.00000 0.03159 0.03150 -0.14064 D23 -2.24250 0.00030 0.00000 0.02859 0.02856 -2.21394 D24 1.91239 -0.00021 0.00000 0.03538 0.03530 1.94769 D25 -1.22359 0.00077 0.00000 0.13578 0.13581 -1.08778 D26 3.04856 0.00063 0.00000 0.13506 0.13508 -3.09955 D27 0.91272 0.00079 0.00000 0.13304 0.13307 1.04579 D28 0.47916 0.00065 0.00000 0.14159 0.14158 0.62074 D29 -1.53188 0.00052 0.00000 0.14086 0.14085 -1.39103 D30 2.61547 0.00068 0.00000 0.13884 0.13884 2.75431 D31 2.65562 0.00053 0.00000 0.12199 0.12197 2.77759 D32 0.64458 0.00039 0.00000 0.12127 0.12125 0.76582 D33 -1.49126 0.00055 0.00000 0.11925 0.11924 -1.37202 D34 0.81822 -0.00130 0.00000 -0.04463 -0.04469 0.77353 D35 -0.90241 -0.00037 0.00000 -0.04015 -0.04008 -0.94248 D36 -3.06585 -0.00085 0.00000 -0.03249 -0.03252 -3.09837 D37 -0.23268 -0.00061 0.00000 -0.03965 -0.03966 -0.27235 D38 0.88630 0.00047 0.00000 0.07363 0.07363 0.95993 D39 2.97407 0.00034 0.00000 0.07534 0.07534 3.04941 D40 -1.22766 0.00064 0.00000 0.07890 0.07890 -1.14876 D41 2.99999 0.00034 0.00000 0.06935 0.06935 3.06934 D42 -1.19543 0.00020 0.00000 0.07106 0.07106 -1.12437 D43 0.88603 0.00050 0.00000 0.07462 0.07462 0.96065 D44 -1.22943 0.00025 0.00000 0.06774 0.06774 -1.16169 D45 0.85834 0.00012 0.00000 0.06945 0.06945 0.92779 D46 2.93979 0.00042 0.00000 0.07301 0.07301 3.01280 D47 0.54362 0.00051 0.00000 0.02319 0.02327 0.56689 D48 0.88287 -0.00002 0.00000 0.07383 0.07383 0.95670 Item Value Threshold Converged? Maximum Force 0.004694 0.000450 NO RMS Force 0.000860 0.000300 NO Maximum Displacement 0.432763 0.001800 NO RMS Displacement 0.089713 0.001200 NO Predicted change in Energy=-8.958003D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.412545 1.433665 -1.419778 2 1 0 -0.614872 1.591752 -1.743551 3 1 0 0.944903 2.380535 -1.497717 4 1 0 0.879688 0.705056 -2.076223 5 6 0 0.430880 0.955410 0.012735 6 1 0 -0.002393 1.703239 0.686350 7 6 0 -0.326783 -0.360925 0.344016 8 1 0 0.579752 -0.550813 1.284517 9 6 0 -1.714307 -0.251887 0.920653 10 1 0 -1.631306 0.264016 1.878382 11 1 0 -2.074431 -1.259416 1.129852 12 6 0 -2.711717 0.478198 0.018241 13 1 0 -2.753937 0.019871 -0.969021 14 1 0 -3.709520 0.438457 0.452702 15 1 0 -2.444455 1.528004 -0.102781 16 8 0 1.768186 0.703233 0.403465 17 8 0 1.666037 0.021161 1.612736 18 1 0 1.525820 -1.723136 -0.355895 19 8 0 -0.323179 -1.372890 -0.577980 20 8 0 0.964862 -1.582791 -1.132923 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088764 0.000000 3 H 1.089056 1.765082 0.000000 4 H 1.086285 1.769354 1.773740 0.000000 5 C 1.510350 2.140810 2.139315 2.151244 0.000000 6 H 2.163474 2.508382 2.475127 3.066961 1.095779 7 C 2.622619 2.872956 3.539035 2.906793 1.554522 8 H 3.358471 3.897038 4.057951 3.600242 1.976942 9 C 3.583602 3.421366 4.455285 4.077477 2.623682 10 H 4.052563 3.989288 4.744950 4.705158 2.865532 11 H 4.465238 4.303013 5.410152 4.781725 3.525619 12 C 3.569570 2.956463 4.391798 4.163705 3.178628 13 H 3.496942 2.765195 4.419692 3.859872 3.461522 14 H 4.635520 3.966165 5.407352 5.246654 4.195679 15 H 3.147353 2.458366 3.763032 3.952424 2.934069 16 O 2.386527 3.328379 2.665639 2.634062 1.415857 17 O 3.572472 4.351318 3.970088 3.833338 2.226756 18 H 3.512353 4.182898 4.298993 3.045182 2.917086 19 O 3.021038 3.198866 4.067205 2.830103 2.517644 20 O 3.079992 3.598076 3.980129 2.476149 2.835513 6 7 8 9 10 6 H 0.000000 7 C 2.117355 0.000000 8 H 2.403632 1.320002 0.000000 9 C 2.609227 1.506527 2.341893 0.000000 10 H 2.479044 2.108699 2.430103 1.091004 0.000000 11 H 3.642438 2.116389 2.751496 1.090214 1.754280 12 C 3.047545 2.549151 3.673702 1.530424 2.161778 13 H 3.625600 2.785704 4.064184 2.173833 3.070441 14 H 3.923908 3.477605 4.479779 2.162505 2.526255 15 H 2.572373 2.872668 3.923252 2.179116 2.486741 16 O 2.053043 2.350502 1.939396 3.647944 3.731599 17 O 2.543862 2.393110 1.270787 3.461252 3.316929 18 H 3.893809 2.403670 2.227181 3.780552 4.348357 19 O 3.341258 1.369001 2.227103 2.331906 3.228680 20 O 3.878573 2.311417 2.656558 3.628557 4.383918 11 12 13 14 15 11 H 0.000000 12 C 2.158962 0.000000 13 H 2.550210 1.089282 0.000000 14 H 2.452512 1.089011 1.763420 0.000000 15 H 3.070181 1.090031 1.766528 1.759563 0.000000 16 O 4.375538 4.502063 4.774965 5.484322 4.322369 17 O 3.982984 4.681456 5.118754 5.515109 4.702098 18 H 3.922282 4.789841 4.661579 5.721459 5.137808 19 O 2.448766 3.080118 2.828654 3.976253 3.625027 20 O 3.802897 4.369221 4.052759 5.333807 4.728815 16 17 18 19 20 16 O 0.000000 17 O 1.392118 0.000000 18 H 2.553944 2.633959 0.000000 19 O 3.106015 3.271024 1.894938 0.000000 20 O 2.869098 3.256218 0.968578 1.418122 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.395449 -1.165915 -1.646816 2 1 0 0.633737 -1.251297 -1.991624 3 1 0 -0.913783 -2.093549 -1.885287 4 1 0 -0.874320 -0.343296 -2.170260 5 6 0 -0.418826 -0.938649 -0.153845 6 1 0 0.026489 -1.783631 0.383213 7 6 0 0.319659 0.313282 0.397378 8 1 0 -0.588241 0.326884 1.355469 9 6 0 1.709482 0.128420 0.948597 10 1 0 1.635542 -0.544066 1.804510 11 1 0 2.054888 1.090926 1.326544 12 6 0 2.716334 -0.422571 -0.063755 13 1 0 2.750310 0.197602 -0.958610 14 1 0 3.714061 -0.442458 0.372239 15 1 0 2.464535 -1.440351 -0.361899 16 8 0 -1.759168 -0.776566 0.272608 17 8 0 -1.665427 -0.308706 1.580398 18 1 0 -1.553999 1.746952 -0.062647 19 8 0 0.299680 1.467174 -0.339029 20 8 0 -0.992138 1.749209 -0.851602 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9329532 1.2724042 1.1968682 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 520.6874280479 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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 = 520.6744056061 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.48D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-16ooh-avtz-14-ts040.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999813 0.007842 0.004807 0.016999 Ang= 2.21 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7594 S= 0.5047 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) = -497.812778626 A.U. after 17 cycles NFock= 17 Conv=0.79D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7593 S= 0.5047 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7593, after 0.7500 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 -0.000067600 0.000008002 -0.000000378 2 1 -0.000040930 0.000073861 0.000070790 3 1 0.000124768 -0.000078606 -0.000028965 4 1 -0.000115251 -0.000074936 -0.000011136 5 6 0.000085627 0.000013950 0.000079604 6 1 -0.000243543 -0.000060587 0.000045051 7 6 0.000016894 0.000185044 0.000081278 8 1 -0.000348180 -0.000313564 -0.000034622 9 6 0.000092713 -0.000131968 -0.000051929 10 1 -0.000112622 0.000260287 -0.000107374 11 1 0.000233581 -0.000034797 0.000116880 12 6 0.000009266 -0.000206206 -0.000088275 13 1 -0.000031344 -0.000126798 -0.000000809 14 1 0.000040786 0.000160802 0.000092027 15 1 0.000176932 0.000030037 -0.000085017 16 8 -0.000008851 0.000195834 0.000044805 17 8 0.000281337 0.000010805 0.000086273 18 1 0.000006019 -0.000060786 -0.000044037 19 8 -0.000343472 0.000158787 -0.000100010 20 8 0.000243870 -0.000009163 -0.000064155 ------------------------------------------------------------------- Cartesian Forces: Max 0.000348180 RMS 0.000134276 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000439283 RMS 0.000122129 Search for a saddle point. Step number 6 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.08272 0.00118 0.00236 0.00283 0.00367 Eigenvalues --- 0.00634 0.01043 0.01806 0.02418 0.03152 Eigenvalues --- 0.03252 0.03537 0.03780 0.04359 0.04451 Eigenvalues --- 0.04488 0.04576 0.04887 0.05954 0.07180 Eigenvalues --- 0.07256 0.09446 0.10727 0.11194 0.11936 Eigenvalues --- 0.12214 0.13194 0.13664 0.14754 0.15326 Eigenvalues --- 0.15811 0.16856 0.18565 0.19453 0.20563 Eigenvalues --- 0.23503 0.25347 0.26850 0.27552 0.28920 Eigenvalues --- 0.29705 0.30070 0.32246 0.32510 0.32674 Eigenvalues --- 0.32887 0.33057 0.33183 0.33272 0.33601 Eigenvalues --- 0.33740 0.34362 0.43328 0.46026 Eigenvectors required to have negative eigenvalues: R11 R8 R18 D34 A13 1 -0.73569 0.59112 0.13853 -0.11393 -0.10741 A19 R6 A33 D25 D12 1 0.08181 -0.06851 0.06348 0.06325 0.05983 RFO step: Lambda0=7.449456906D-07 Lambda=-1.61436020D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03784287 RMS(Int)= 0.00088129 Iteration 2 RMS(Cart)= 0.00098506 RMS(Int)= 0.00000401 Iteration 3 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000399 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05746 0.00003 0.00000 -0.00003 -0.00003 2.05743 R2 2.05802 0.00000 0.00000 0.00013 0.00013 2.05815 R3 2.05278 0.00000 0.00000 -0.00004 -0.00004 2.05274 R4 2.85415 -0.00005 0.00000 -0.00009 -0.00009 2.85406 R5 2.07072 0.00008 0.00000 0.00057 0.00057 2.07130 R6 2.93762 -0.00018 0.00000 -0.00116 -0.00116 2.93646 R7 2.67558 0.00004 0.00000 -0.00008 -0.00008 2.67550 R8 2.49444 -0.00003 0.00000 0.00385 0.00385 2.49830 R9 2.84692 -0.00043 0.00000 -0.00244 -0.00244 2.84449 R10 2.58704 0.00008 0.00000 -0.00066 -0.00066 2.58638 R11 2.40144 0.00027 0.00000 -0.00418 -0.00417 2.39726 R12 2.06170 0.00002 0.00000 -0.00009 -0.00009 2.06161 R13 2.06021 -0.00002 0.00000 -0.00006 -0.00006 2.06015 R14 2.89208 -0.00015 0.00000 -0.00062 -0.00062 2.89146 R15 2.05844 0.00005 0.00000 -0.00018 -0.00018 2.05826 R16 2.05793 -0.00001 0.00000 -0.00007 -0.00007 2.05786 R17 2.05986 0.00008 0.00000 0.00046 0.00046 2.06032 R18 2.63072 0.00007 0.00000 0.00152 0.00152 2.63224 R19 1.83035 -0.00003 0.00000 -0.00030 -0.00030 1.83004 R20 2.67986 0.00028 0.00000 0.00234 0.00234 2.68221 A1 1.88995 0.00004 0.00000 0.00059 0.00058 1.89053 A2 1.90021 0.00003 0.00000 0.00107 0.00107 1.90128 A3 1.91716 -0.00008 0.00000 -0.00015 -0.00015 1.91702 A4 1.90679 0.00000 0.00000 -0.00141 -0.00141 1.90538 A5 1.91479 0.00002 0.00000 -0.00156 -0.00156 1.91324 A6 1.93430 -0.00001 0.00000 0.00145 0.00145 1.93575 A7 1.94137 0.00004 0.00000 0.00015 0.00014 1.94152 A8 2.05369 -0.00013 0.00000 -0.00191 -0.00190 2.05178 A9 1.90669 0.00007 0.00000 -0.00072 -0.00071 1.90597 A10 1.82779 -0.00003 0.00000 -0.00093 -0.00093 1.82686 A11 1.90220 0.00001 0.00000 0.00241 0.00241 1.90461 A12 1.82422 0.00004 0.00000 0.00140 0.00140 1.82562 A13 1.50969 0.00010 0.00000 0.00127 0.00126 1.51095 A14 2.05915 -0.00030 0.00000 -0.00302 -0.00302 2.05613 A15 2.07274 0.00011 0.00000 0.00018 0.00018 2.07292 A16 1.95004 0.00002 0.00000 -0.00138 -0.00138 1.94866 A17 1.95165 0.00000 0.00000 0.00228 0.00228 1.95392 A18 1.88989 0.00008 0.00000 0.00095 0.00095 1.89084 A19 2.35510 -0.00009 0.00000 -0.00038 -0.00040 2.35471 A20 1.87566 0.00012 0.00000 -0.00119 -0.00121 1.87445 A21 1.88682 0.00011 0.00000 0.00219 0.00220 1.88902 A22 1.99224 -0.00044 0.00000 -0.00439 -0.00439 1.98784 A23 1.86888 -0.00003 0.00000 0.00193 0.00193 1.87081 A24 1.91943 0.00007 0.00000 -0.00167 -0.00168 1.91775 A25 1.91637 0.00019 0.00000 0.00347 0.00348 1.91984 A26 1.93795 -0.00007 0.00000 -0.00015 -0.00015 1.93780 A27 1.92249 0.00004 0.00000 0.00113 0.00113 1.92362 A28 1.94455 -0.00013 0.00000 -0.00331 -0.00331 1.94124 A29 1.88674 0.00006 0.00000 0.00284 0.00284 1.88958 A30 1.89032 0.00007 0.00000 0.00006 0.00005 1.89037 A31 1.87978 0.00004 0.00000 -0.00042 -0.00042 1.87936 A32 1.83142 0.00004 0.00000 0.00226 0.00225 1.83366 A33 1.62972 -0.00004 0.00000 0.00239 0.00238 1.63210 A34 1.95557 0.00013 0.00000 -0.00024 -0.00024 1.95533 A35 1.80652 0.00007 0.00000 -0.00037 -0.00037 1.80615 D1 -1.08115 0.00013 0.00000 0.05896 0.05896 -1.02219 D2 1.02668 0.00002 0.00000 0.05636 0.05637 1.08305 D3 3.10143 0.00004 0.00000 0.05634 0.05634 -3.12542 D4 0.99443 0.00015 0.00000 0.05864 0.05864 1.05308 D5 3.10227 0.00004 0.00000 0.05604 0.05604 -3.12487 D6 -1.10617 0.00006 0.00000 0.05602 0.05602 -1.05015 D7 3.10156 0.00016 0.00000 0.05680 0.05680 -3.12483 D8 -1.07379 0.00005 0.00000 0.05420 0.05420 -1.01960 D9 1.00095 0.00007 0.00000 0.05417 0.05417 1.05512 D10 2.60118 0.00007 0.00000 -0.00449 -0.00450 2.59668 D11 -1.71330 0.00010 0.00000 -0.00585 -0.00585 -1.71915 D12 0.62842 0.00000 0.00000 -0.00787 -0.00787 0.62055 D13 -1.51612 0.00002 0.00000 -0.00633 -0.00633 -1.52246 D14 0.45259 0.00005 0.00000 -0.00769 -0.00769 0.44490 D15 2.79430 -0.00006 0.00000 -0.00971 -0.00971 2.78459 D16 0.48326 0.00003 0.00000 -0.00346 -0.00347 0.47979 D17 2.45197 0.00006 0.00000 -0.00482 -0.00482 2.44715 D18 -1.48950 -0.00005 0.00000 -0.00684 -0.00684 -1.49634 D19 -2.93700 0.00011 0.00000 0.01035 0.01035 -2.92665 D20 1.22175 0.00000 0.00000 0.00912 0.00912 1.23086 D21 -0.72460 0.00002 0.00000 0.00851 0.00851 -0.71610 D22 -0.14064 -0.00010 0.00000 -0.00334 -0.00334 -0.14398 D23 -2.21394 0.00018 0.00000 -0.00039 -0.00039 -2.21432 D24 1.94769 0.00007 0.00000 -0.00225 -0.00225 1.94544 D25 -1.08778 0.00021 0.00000 0.05587 0.05587 -1.03191 D26 -3.09955 0.00013 0.00000 0.05313 0.05313 -3.04642 D27 1.04579 0.00010 0.00000 0.05000 0.05000 1.09580 D28 0.62074 0.00020 0.00000 0.05517 0.05517 0.67591 D29 -1.39103 0.00012 0.00000 0.05244 0.05244 -1.33860 D30 2.75431 0.00009 0.00000 0.04930 0.04931 2.80362 D31 2.77759 0.00027 0.00000 0.05779 0.05779 2.83538 D32 0.76582 0.00019 0.00000 0.05506 0.05506 0.82088 D33 -1.37202 0.00016 0.00000 0.05192 0.05193 -1.32009 D34 0.77353 0.00015 0.00000 0.01240 0.01240 0.78593 D35 -0.94248 -0.00002 0.00000 0.00935 0.00935 -0.93313 D36 -3.09837 -0.00010 0.00000 0.00893 0.00893 -3.08944 D37 -0.27235 0.00013 0.00000 0.00847 0.00847 -0.26388 D38 0.95993 0.00008 0.00000 0.03213 0.03213 0.99206 D39 3.04941 0.00014 0.00000 0.03633 0.03632 3.08573 D40 -1.14876 0.00013 0.00000 0.03442 0.03442 -1.11435 D41 3.06934 -0.00001 0.00000 0.02632 0.02633 3.09567 D42 -1.12437 0.00005 0.00000 0.03052 0.03052 -1.09385 D43 0.96065 0.00004 0.00000 0.02861 0.02861 0.98926 D44 -1.16169 0.00011 0.00000 0.02975 0.02976 -1.13194 D45 0.92779 0.00016 0.00000 0.03395 0.03395 0.96173 D46 3.01280 0.00016 0.00000 0.03204 0.03204 3.04484 D47 0.56689 -0.00009 0.00000 -0.00829 -0.00830 0.55859 D48 0.95670 0.00011 0.00000 0.01130 0.01130 0.96800 Item Value Threshold Converged? Maximum Force 0.000439 0.000450 YES RMS Force 0.000122 0.000300 YES Maximum Displacement 0.167151 0.001800 NO RMS Displacement 0.037865 0.001200 NO Predicted change in Energy=-8.558073D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.417222 1.451667 -1.405225 2 1 0 -0.605435 1.669334 -1.708810 3 1 0 1.000501 2.367938 -1.485410 4 1 0 0.832513 0.704641 -2.075638 5 6 0 0.434627 0.962817 0.023670 6 1 0 0.001059 1.705850 0.702875 7 6 0 -0.327006 -0.353584 0.342467 8 1 0 0.582275 -0.559322 1.279843 9 6 0 -1.710120 -0.241021 0.925617 10 1 0 -1.625689 0.314731 1.860603 11 1 0 -2.056974 -1.243541 1.176906 12 6 0 -2.718339 0.445261 0.001652 13 1 0 -2.783120 -0.068582 -0.956520 14 1 0 -3.707507 0.444188 0.457070 15 1 0 -2.440562 1.483027 -0.184299 16 8 0 1.771621 0.704403 0.411221 17 8 0 1.671662 0.001003 1.609332 18 1 0 1.508423 -1.741184 -0.369598 19 8 0 -0.333782 -1.353534 -0.592020 20 8 0 0.954404 -1.573355 -1.145955 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088747 0.000000 3 H 1.089127 1.765498 0.000000 4 H 1.086263 1.769997 1.772891 0.000000 5 C 1.510304 2.140650 2.138200 2.152222 0.000000 6 H 2.163766 2.487045 2.495162 3.068202 1.096083 7 C 2.620541 2.894384 3.536961 2.882977 1.553908 8 H 3.358706 3.912749 4.048505 3.594367 1.979060 9 C 3.581005 3.436566 4.468466 4.045589 2.619671 10 H 4.016434 3.951781 4.723170 4.657121 2.835355 11 H 4.478078 4.349616 5.429443 4.766926 3.522221 12 C 3.581047 2.981341 4.442725 4.122009 3.195237 13 H 3.571369 2.885932 4.531240 3.863043 3.518302 14 H 4.636437 3.976791 5.444206 5.205211 4.196914 15 H 3.107824 2.393017 3.783764 3.859542 2.929262 16 O 2.385849 3.328065 2.638027 2.658269 1.415813 17 O 3.572898 4.356439 3.953513 3.844253 2.229274 18 H 3.529523 4.230072 4.288112 3.057693 2.935868 19 O 3.015703 3.233999 4.053124 2.792392 2.516945 20 O 3.083268 3.642106 3.956153 2.463420 2.840838 6 7 8 9 10 6 H 0.000000 7 C 2.116315 0.000000 8 H 2.408673 1.322041 0.000000 9 C 2.601549 1.505237 2.341339 0.000000 10 H 2.433486 2.106646 2.444659 1.090957 0.000000 11 H 3.627549 2.116860 2.728440 1.090183 1.755465 12 C 3.078299 2.544166 3.679267 1.530097 2.160236 13 H 3.695112 2.793043 4.070384 2.173362 3.069651 14 H 3.925006 3.475249 4.481765 2.163007 2.514086 15 H 2.607344 2.849165 3.930959 2.176649 2.492099 16 O 2.054956 2.351233 1.940630 3.644304 3.714063 17 O 2.553249 2.392770 1.268578 3.458683 3.321759 18 H 3.912082 2.408583 2.230516 3.779827 4.361564 19 O 3.338967 1.368654 2.230202 2.331355 3.235350 20 O 3.883326 2.311981 2.655416 3.628528 4.388752 11 12 13 14 15 11 H 0.000000 12 C 2.161175 0.000000 13 H 2.541520 1.089185 0.000000 14 H 2.467965 1.088972 1.765124 0.000000 15 H 3.071513 1.090274 1.766681 1.759458 0.000000 16 O 4.363358 4.516042 4.818079 5.485495 4.324740 17 O 3.954567 4.696180 5.141353 5.519019 4.724816 18 H 3.918083 4.773246 4.643211 5.715344 5.101406 19 O 2.471960 3.045361 2.789842 3.964142 3.556801 20 O 3.817441 4.345210 4.033524 5.326686 4.668195 16 17 18 19 20 16 O 0.000000 17 O 1.392922 0.000000 18 H 2.580667 2.641595 0.000000 19 O 3.110356 3.271471 1.895643 0.000000 20 O 2.877641 3.253408 0.968417 1.419362 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.405335 -1.158676 -1.651412 2 1 0 0.620030 -1.313519 -1.983105 3 1 0 -0.983899 -2.046843 -1.901653 4 1 0 -0.820259 -0.303043 -2.176480 5 6 0 -0.433134 -0.939633 -0.157335 6 1 0 -0.000002 -1.792886 0.377225 7 6 0 0.320569 0.298864 0.401848 8 1 0 -0.594974 0.326394 1.355167 9 6 0 1.700849 0.086342 0.963453 10 1 0 1.613673 -0.631420 1.780402 11 1 0 2.041621 1.027158 1.396165 12 6 0 2.717476 -0.415721 -0.063971 13 1 0 2.785328 0.265014 -0.911509 14 1 0 3.704021 -0.494535 0.390317 15 1 0 2.445569 -1.402902 -0.438454 16 8 0 -1.773494 -0.761200 0.262337 17 8 0 -1.683612 -0.288586 1.569543 18 1 0 -1.517184 1.786886 -0.056108 19 8 0 0.328032 1.452956 -0.333833 20 8 0 -0.957986 1.765911 -0.846481 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9390468 1.2700835 1.1966964 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 520.6946459306 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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 = 520.6816455254 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.45D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-16ooh-avtz-14-ts040.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999974 -0.003611 0.002481 0.005805 Ang= -0.83 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7594 S= 0.5047 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) = -497.812850861 A.U. after 15 cycles NFock= 15 Conv=0.60D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7593 S= 0.5047 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7593, after 0.7500 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 0.000072260 -0.000033869 -0.000011499 2 1 0.000065903 0.000046380 -0.000039796 3 1 -0.000020919 0.000026118 0.000004586 4 1 0.000007867 0.000064298 0.000006005 5 6 0.000139945 -0.000016753 0.000132835 6 1 0.000124320 0.000011698 -0.000037826 7 6 0.000074160 0.000180607 -0.000105382 8 1 0.000225097 -0.000034759 -0.000138691 9 6 -0.000096698 0.000051788 0.000061583 10 1 -0.000019563 -0.000078310 0.000039899 11 1 -0.000064491 0.000002360 0.000019111 12 6 -0.000088866 0.000018042 -0.000007935 13 1 -0.000057603 0.000037875 0.000039403 14 1 -0.000020274 -0.000029743 -0.000009659 15 1 -0.000124384 -0.000065373 -0.000007484 16 8 0.000019598 -0.000312478 0.000051323 17 8 -0.000241941 0.000216379 -0.000136538 18 1 0.000015263 0.000098028 0.000165278 19 8 0.000388132 -0.000348063 -0.000010246 20 8 -0.000397806 0.000165774 -0.000014968 ------------------------------------------------------------------- Cartesian Forces: Max 0.000397806 RMS 0.000127719 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000541168 RMS 0.000144736 Search for a saddle point. Step number 7 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.08336 0.00101 0.00235 0.00258 0.00360 Eigenvalues --- 0.00639 0.01046 0.01824 0.02421 0.03154 Eigenvalues --- 0.03254 0.03539 0.03778 0.04360 0.04450 Eigenvalues --- 0.04491 0.04575 0.04887 0.05959 0.07179 Eigenvalues --- 0.07253 0.09455 0.10730 0.11194 0.11935 Eigenvalues --- 0.12215 0.13200 0.13672 0.14757 0.15326 Eigenvalues --- 0.15811 0.16867 0.18571 0.19470 0.20576 Eigenvalues --- 0.23502 0.25374 0.26850 0.27561 0.28902 Eigenvalues --- 0.29712 0.30088 0.32293 0.32510 0.32686 Eigenvalues --- 0.32888 0.33058 0.33184 0.33275 0.33601 Eigenvalues --- 0.33741 0.34363 0.43450 0.46039 Eigenvectors required to have negative eigenvalues: R11 R8 R18 D34 A13 1 0.73592 -0.59013 -0.13878 0.11798 0.10716 A19 R6 D25 A33 D12 1 -0.08124 0.06831 -0.06618 -0.06352 -0.06229 RFO step: Lambda0=1.946189427D-07 Lambda=-2.45538310D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01080705 RMS(Int)= 0.00006810 Iteration 2 RMS(Cart)= 0.00007221 RMS(Int)= 0.00000361 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000361 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05743 -0.00004 0.00000 -0.00009 -0.00009 2.05734 R2 2.05815 0.00001 0.00000 0.00010 0.00010 2.05825 R3 2.05274 -0.00005 0.00000 -0.00017 -0.00017 2.05257 R4 2.85406 0.00007 0.00000 0.00013 0.00013 2.85419 R5 2.07130 -0.00006 0.00000 -0.00035 -0.00035 2.07095 R6 2.93646 0.00025 0.00000 0.00101 0.00101 2.93747 R7 2.67550 -0.00004 0.00000 0.00028 0.00028 2.67578 R8 2.49830 -0.00008 0.00000 -0.00213 -0.00213 2.49617 R9 2.84449 0.00048 0.00000 0.00101 0.00101 2.84549 R10 2.58638 -0.00003 0.00000 0.00006 0.00006 2.58644 R11 2.39726 -0.00021 0.00000 0.00248 0.00249 2.39975 R12 2.06161 -0.00001 0.00000 -0.00003 -0.00003 2.06158 R13 2.06015 0.00002 0.00000 0.00020 0.00020 2.06035 R14 2.89146 0.00017 0.00000 0.00013 0.00013 2.89159 R15 2.05826 -0.00005 0.00000 -0.00016 -0.00016 2.05810 R16 2.05786 0.00001 0.00000 0.00010 0.00010 2.05796 R17 2.06032 -0.00009 0.00000 -0.00027 -0.00027 2.06005 R18 2.63224 -0.00024 0.00000 -0.00090 -0.00089 2.63135 R19 1.83004 0.00012 0.00000 0.00035 0.00035 1.83039 R20 2.68221 -0.00045 0.00000 -0.00153 -0.00153 2.68068 A1 1.89053 -0.00005 0.00000 -0.00077 -0.00077 1.88977 A2 1.90128 -0.00004 0.00000 0.00028 0.00028 1.90156 A3 1.91702 0.00010 0.00000 0.00073 0.00072 1.91774 A4 1.90538 -0.00002 0.00000 -0.00021 -0.00020 1.90517 A5 1.91324 -0.00004 0.00000 -0.00106 -0.00106 1.91218 A6 1.93575 0.00004 0.00000 0.00099 0.00099 1.93674 A7 1.94152 -0.00007 0.00000 -0.00029 -0.00029 1.94122 A8 2.05178 0.00020 0.00000 0.00238 0.00239 2.05417 A9 1.90597 -0.00010 0.00000 -0.00059 -0.00058 1.90539 A10 1.82686 0.00002 0.00000 0.00063 0.00063 1.82749 A11 1.90461 0.00001 0.00000 -0.00080 -0.00080 1.90381 A12 1.82562 -0.00006 0.00000 -0.00154 -0.00155 1.82407 A13 1.51095 -0.00013 0.00000 -0.00012 -0.00012 1.51083 A14 2.05613 0.00038 0.00000 0.00412 0.00412 2.06025 A15 2.07292 -0.00013 0.00000 0.00022 0.00022 2.07314 A16 1.94866 -0.00002 0.00000 -0.00319 -0.00319 1.94547 A17 1.95392 -0.00005 0.00000 -0.00268 -0.00268 1.95124 A18 1.89084 -0.00008 0.00000 0.00038 0.00037 1.89120 A19 2.35471 0.00011 0.00000 -0.00038 -0.00040 2.35431 A20 1.87445 -0.00015 0.00000 -0.00011 -0.00012 1.87433 A21 1.88902 -0.00014 0.00000 -0.00146 -0.00146 1.88756 A22 1.98784 0.00054 0.00000 0.00346 0.00345 1.99130 A23 1.87081 0.00005 0.00000 -0.00116 -0.00116 1.86964 A24 1.91775 -0.00009 0.00000 0.00074 0.00074 1.91849 A25 1.91984 -0.00023 0.00000 -0.00171 -0.00171 1.91814 A26 1.93780 0.00005 0.00000 0.00039 0.00039 1.93819 A27 1.92362 -0.00005 0.00000 -0.00101 -0.00101 1.92261 A28 1.94124 0.00014 0.00000 0.00152 0.00152 1.94277 A29 1.88958 -0.00004 0.00000 -0.00067 -0.00067 1.88891 A30 1.89037 -0.00006 0.00000 0.00008 0.00008 1.89044 A31 1.87936 -0.00005 0.00000 -0.00037 -0.00037 1.87899 A32 1.83366 -0.00003 0.00000 -0.00135 -0.00136 1.83230 A33 1.63210 0.00004 0.00000 -0.00170 -0.00171 1.63039 A34 1.95533 -0.00050 0.00000 0.00040 0.00040 1.95573 A35 1.80615 -0.00018 0.00000 0.00094 0.00094 1.80709 D1 -1.02219 -0.00005 0.00000 0.00577 0.00577 -1.01641 D2 1.08305 0.00006 0.00000 0.00820 0.00820 1.09125 D3 -3.12542 0.00005 0.00000 0.00734 0.00734 -3.11808 D4 1.05308 -0.00008 0.00000 0.00463 0.00463 1.05771 D5 -3.12487 0.00003 0.00000 0.00706 0.00706 -3.11781 D6 -1.05015 0.00002 0.00000 0.00619 0.00619 -1.04396 D7 -3.12483 -0.00010 0.00000 0.00431 0.00431 -3.12052 D8 -1.01960 0.00002 0.00000 0.00674 0.00674 -1.01285 D9 1.05512 0.00000 0.00000 0.00588 0.00588 1.06100 D10 2.59668 -0.00009 0.00000 0.00080 0.00080 2.59748 D11 -1.71915 -0.00013 0.00000 -0.00226 -0.00227 -1.72142 D12 0.62055 0.00006 0.00000 0.00392 0.00392 0.62447 D13 -1.52246 -0.00004 0.00000 0.00252 0.00252 -1.51994 D14 0.44490 -0.00007 0.00000 -0.00055 -0.00054 0.44435 D15 2.78459 0.00011 0.00000 0.00564 0.00564 2.79023 D16 0.47979 -0.00005 0.00000 0.00126 0.00126 0.48105 D17 2.44715 -0.00008 0.00000 -0.00180 -0.00181 2.44534 D18 -1.49634 0.00010 0.00000 0.00438 0.00438 -1.49196 D19 -2.92665 -0.00020 0.00000 -0.00760 -0.00760 -2.93425 D20 1.23086 -0.00005 0.00000 -0.00638 -0.00638 1.22448 D21 -0.71610 -0.00005 0.00000 -0.00603 -0.00603 -0.72212 D22 -0.14398 0.00014 0.00000 0.00528 0.00528 -0.13870 D23 -2.21432 -0.00022 0.00000 0.00133 0.00133 -2.21299 D24 1.94544 -0.00007 0.00000 0.00504 0.00504 1.95048 D25 -1.03191 -0.00002 0.00000 0.00925 0.00925 -1.02266 D26 -3.04642 0.00007 0.00000 0.01140 0.01140 -3.03501 D27 1.09580 0.00010 0.00000 0.01234 0.01234 1.10814 D28 0.67591 -0.00001 0.00000 0.00918 0.00917 0.68508 D29 -1.33860 0.00008 0.00000 0.01133 0.01132 -1.32727 D30 2.80362 0.00011 0.00000 0.01227 0.01226 2.81588 D31 2.83538 -0.00014 0.00000 0.00394 0.00394 2.83932 D32 0.82088 -0.00005 0.00000 0.00609 0.00609 0.82697 D33 -1.32009 -0.00001 0.00000 0.00703 0.00703 -1.31306 D34 0.78593 -0.00031 0.00000 -0.00801 -0.00801 0.77792 D35 -0.93313 -0.00006 0.00000 -0.00633 -0.00632 -0.93946 D36 -3.08944 0.00005 0.00000 -0.00077 -0.00078 -3.09022 D37 -0.26388 -0.00019 0.00000 -0.00911 -0.00911 -0.27300 D38 0.99206 0.00000 0.00000 -0.00237 -0.00237 0.98968 D39 3.08573 -0.00005 0.00000 -0.00363 -0.00363 3.08210 D40 -1.11435 -0.00006 0.00000 -0.00377 -0.00377 -1.11812 D41 3.09567 0.00011 0.00000 0.00037 0.00038 3.09604 D42 -1.09385 0.00006 0.00000 -0.00088 -0.00088 -1.09473 D43 0.98926 0.00005 0.00000 -0.00102 -0.00102 0.98824 D44 -1.13194 -0.00003 0.00000 -0.00163 -0.00163 -1.13356 D45 0.96173 -0.00008 0.00000 -0.00288 -0.00288 0.95885 D46 3.04484 -0.00008 0.00000 -0.00302 -0.00302 3.04182 D47 0.55859 0.00014 0.00000 0.00743 0.00743 0.56601 D48 0.96800 -0.00020 0.00000 -0.02307 -0.02307 0.94493 Item Value Threshold Converged? Maximum Force 0.000541 0.000450 NO RMS Force 0.000145 0.000300 YES Maximum Displacement 0.044444 0.001800 NO RMS Displacement 0.010817 0.001200 NO Predicted change in Energy=-1.220892D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.427189 1.453751 -1.405958 2 1 0 -0.592492 1.685994 -1.708573 3 1 0 1.021969 2.362882 -1.483609 4 1 0 0.832759 0.703877 -2.078987 5 6 0 0.439681 0.961747 0.021978 6 1 0 0.011617 1.706867 0.702092 7 6 0 -0.329192 -0.351138 0.340509 8 1 0 0.577490 -0.560963 1.277908 9 6 0 -1.711595 -0.237559 0.926517 10 1 0 -1.625751 0.323584 1.858129 11 1 0 -2.053950 -1.239706 1.185795 12 6 0 -2.727981 0.437419 0.003061 13 1 0 -2.794545 -0.082274 -0.951730 14 1 0 -3.714903 0.431879 0.463416 15 1 0 -2.459093 1.476031 -0.190260 16 8 0 1.774893 0.693991 0.409866 17 8 0 1.668102 -0.002201 1.611043 18 1 0 1.510035 -1.717665 -0.372642 19 8 0 -0.337284 -1.352901 -0.592073 20 8 0 0.948822 -1.572874 -1.148700 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088698 0.000000 3 H 1.089179 1.765013 0.000000 4 H 1.086171 1.770058 1.772730 0.000000 5 C 1.510373 2.141197 2.137530 2.152920 0.000000 6 H 2.163479 2.485295 2.495687 3.068333 1.095900 7 C 2.622954 2.901375 3.538213 2.883947 1.554443 8 H 3.359285 3.916216 4.046283 3.596349 1.978635 9 C 3.588226 3.449080 4.476983 4.048839 2.623835 10 H 4.018221 3.955395 4.726137 4.657228 2.836319 11 H 4.486419 4.367259 5.437430 4.771731 3.524069 12 C 3.601855 3.008146 4.469868 4.133375 3.210818 13 H 3.597954 2.923802 4.563711 3.878927 3.535294 14 H 4.657865 4.004971 5.473357 5.217186 4.211436 15 H 3.131939 2.415276 3.817990 3.872958 2.951681 16 O 2.385530 3.328118 2.633883 2.661222 1.415960 17 O 3.572387 4.356620 3.948161 3.848722 2.227855 18 H 3.506876 4.217847 4.257149 3.038779 2.912152 19 O 3.020617 3.247552 4.055792 2.794683 2.517604 20 O 3.082004 3.648196 3.950657 2.462214 2.837960 6 7 8 9 10 6 H 0.000000 7 C 2.117139 0.000000 8 H 2.407245 1.320914 0.000000 9 C 2.607799 1.505770 2.338370 0.000000 10 H 2.435337 2.107008 2.444044 1.090940 0.000000 11 H 3.630817 2.116330 2.719128 1.090290 1.754783 12 C 3.099280 2.547525 3.680779 1.530166 2.160820 13 H 3.716275 2.796451 4.070755 2.173639 3.070196 14 H 3.945822 3.477249 4.480376 2.162372 2.514261 15 H 2.637041 2.856001 3.940266 2.177690 2.493690 16 O 2.054375 2.350378 1.939634 3.645588 3.714707 17 O 2.547753 2.392738 1.269893 3.456345 3.319135 18 H 3.889438 2.399736 2.220791 3.775901 4.356166 19 O 3.340475 1.368687 2.227286 2.332131 3.236392 20 O 3.880784 2.311645 2.655236 3.628693 4.389305 11 12 13 14 15 11 H 0.000000 12 C 2.160075 0.000000 13 H 2.541091 1.089099 0.000000 14 H 2.464709 1.089024 1.764667 0.000000 15 H 3.071302 1.090133 1.766545 1.759149 0.000000 16 O 4.359047 4.528486 4.830765 5.496310 4.347226 17 O 3.945368 4.701533 5.146789 5.521070 4.739578 18 H 3.919077 4.769310 4.641040 5.711349 5.097738 19 O 2.473979 3.045465 2.789619 3.963307 3.558986 20 O 3.818051 4.345885 4.034041 5.326189 4.672078 16 17 18 19 20 16 O 0.000000 17 O 1.392449 0.000000 18 H 2.549226 2.627319 0.000000 19 O 3.107240 3.271037 1.895729 0.000000 20 O 2.872316 3.255850 0.968602 1.418553 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.424110 -1.160446 -1.651447 2 1 0 0.596902 -1.332784 -1.987747 3 1 0 -1.017516 -2.040306 -1.896448 4 1 0 -0.828232 -0.300221 -2.177247 5 6 0 -0.442182 -0.938272 -0.157613 6 1 0 -0.015597 -1.795108 0.376104 7 6 0 0.323987 0.294497 0.398768 8 1 0 -0.586216 0.328607 1.355419 9 6 0 1.704471 0.076278 0.959114 10 1 0 1.616052 -0.646031 1.771888 11 1 0 2.044708 1.014182 1.398780 12 6 0 2.724890 -0.417612 -0.068614 13 1 0 2.794161 0.268183 -0.911837 14 1 0 3.710191 -0.495931 0.388574 15 1 0 2.457933 -1.403403 -0.449849 16 8 0 -1.779064 -0.746812 0.267866 17 8 0 -1.677309 -0.282311 1.576606 18 1 0 -1.514388 1.767507 -0.058787 19 8 0 0.334126 1.450109 -0.334554 20 8 0 -0.950294 1.767594 -0.846180 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9407277 1.2664083 1.1951653 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 520.5755173856 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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 = 520.5625599990 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.46D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-16ooh-avtz-14-ts040.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000200 -0.001521 0.002063 Ang= 0.29 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7593 S= 0.5047 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) = -497.812854199 A.U. after 15 cycles NFock= 15 Conv=0.29D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7593 S= 0.5047 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7593, after 0.7500 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 -0.000019589 0.000001167 0.000024555 2 1 -0.000093458 -0.000029640 0.000037205 3 1 -0.000025919 0.000013441 -0.000000804 4 1 0.000008545 0.000010351 0.000001376 5 6 -0.000030873 -0.000030601 -0.000055849 6 1 0.000010793 0.000000915 0.000000701 7 6 -0.000045023 -0.000009603 0.000013024 8 1 -0.000099945 0.000028601 0.000034319 9 6 0.000017597 -0.000024885 -0.000007522 10 1 0.000005291 -0.000000258 -0.000007217 11 1 -0.000002448 0.000004315 0.000002307 12 6 0.000037428 0.000002367 -0.000017588 13 1 0.000004101 0.000000114 0.000001212 14 1 -0.000001245 0.000000626 -0.000007554 15 1 0.000111236 0.000032275 -0.000050410 16 8 0.000000683 0.000153257 0.000012690 17 8 0.000107704 -0.000109842 0.000002036 18 1 -0.000007258 -0.000114141 -0.000026357 19 8 -0.000065721 0.000053542 0.000050251 20 8 0.000088102 0.000017998 -0.000006373 ------------------------------------------------------------------- Cartesian Forces: Max 0.000153257 RMS 0.000046583 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000421683 RMS 0.000087362 Search for a saddle point. Step number 8 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08376 -0.00116 0.00131 0.00254 0.00397 Eigenvalues --- 0.00734 0.01085 0.01891 0.02516 0.03170 Eigenvalues --- 0.03266 0.03578 0.03862 0.04365 0.04452 Eigenvalues --- 0.04530 0.04576 0.04897 0.05960 0.07184 Eigenvalues --- 0.07257 0.09596 0.10745 0.11243 0.11936 Eigenvalues --- 0.12220 0.13270 0.13841 0.14780 0.15336 Eigenvalues --- 0.15816 0.16884 0.18578 0.19679 0.20587 Eigenvalues --- 0.23504 0.25400 0.26867 0.27575 0.28948 Eigenvalues --- 0.29755 0.30147 0.32343 0.32510 0.32710 Eigenvalues --- 0.32893 0.33061 0.33185 0.33294 0.33607 Eigenvalues --- 0.33741 0.34362 0.43568 0.46060 Eigenvectors required to have negative eigenvalues: R11 R8 R18 D34 A13 1 0.73604 -0.58957 -0.13874 0.11789 0.10699 A19 R6 A33 D25 D12 1 -0.08135 0.06863 -0.06421 -0.06314 -0.06295 RFO step: Lambda0=6.437243788D-08 Lambda=-1.16070923D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.12755904 RMS(Int)= 0.00848451 Iteration 2 RMS(Cart)= 0.01047716 RMS(Int)= 0.00005193 Iteration 3 RMS(Cart)= 0.00004887 RMS(Int)= 0.00003896 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003896 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05734 0.00007 0.00000 0.00175 0.00175 2.05909 R2 2.05825 0.00000 0.00000 0.00041 0.00041 2.05866 R3 2.05257 0.00000 0.00000 -0.00020 -0.00020 2.05237 R4 2.85419 -0.00006 0.00000 -0.00176 -0.00176 2.85243 R5 2.07095 0.00000 0.00000 -0.00028 -0.00028 2.07067 R6 2.93747 -0.00009 0.00000 -0.00323 -0.00326 2.93421 R7 2.67578 0.00002 0.00000 -0.00344 -0.00343 2.67235 R8 2.49617 0.00001 0.00000 0.01527 0.01524 2.51141 R9 2.84549 -0.00019 0.00000 -0.00574 -0.00574 2.83976 R10 2.58644 0.00001 0.00000 -0.00200 -0.00200 2.58444 R11 2.39975 0.00010 0.00000 -0.00612 -0.00611 2.39364 R12 2.06158 -0.00001 0.00000 -0.00118 -0.00118 2.06040 R13 2.06035 0.00000 0.00000 0.00029 0.00029 2.06064 R14 2.89159 -0.00004 0.00000 0.00073 0.00073 2.89232 R15 2.05810 0.00000 0.00000 -0.00120 -0.00120 2.05689 R16 2.05796 0.00000 0.00000 -0.00022 -0.00022 2.05774 R17 2.06005 0.00007 0.00000 0.00165 0.00165 2.06170 R18 2.63135 0.00007 0.00000 0.00537 0.00541 2.63676 R19 1.83039 -0.00001 0.00000 -0.00058 -0.00058 1.82982 R20 2.68068 0.00010 0.00000 0.00102 0.00102 2.68170 A1 1.88977 0.00003 0.00000 -0.00107 -0.00110 1.88866 A2 1.90156 0.00003 0.00000 0.00437 0.00439 1.90595 A3 1.91774 -0.00011 0.00000 -0.00854 -0.00855 1.90919 A4 1.90517 0.00000 0.00000 -0.00287 -0.00287 1.90230 A5 1.91218 0.00003 0.00000 -0.00223 -0.00225 1.90993 A6 1.93674 0.00002 0.00000 0.01013 0.01014 1.94689 A7 1.94122 -0.00001 0.00000 -0.00345 -0.00349 1.93774 A8 2.05417 -0.00011 0.00000 -0.00598 -0.00599 2.04819 A9 1.90539 0.00009 0.00000 0.01177 0.01182 1.91721 A10 1.82749 0.00001 0.00000 -0.00270 -0.00274 1.82475 A11 1.90381 -0.00001 0.00000 -0.00266 -0.00266 1.90115 A12 1.82407 0.00003 0.00000 0.00283 0.00280 1.82687 A13 1.51083 0.00005 0.00000 0.00122 0.00124 1.51207 A14 2.06025 -0.00026 0.00000 -0.01258 -0.01256 2.04769 A15 2.07314 0.00014 0.00000 0.00785 0.00786 2.08100 A16 1.94547 0.00007 0.00000 0.01509 0.01519 1.96066 A17 1.95124 -0.00001 0.00000 -0.01151 -0.01152 1.93972 A18 1.89120 0.00002 0.00000 0.00084 0.00083 1.89203 A19 2.35431 -0.00005 0.00000 -0.00970 -0.00984 2.34447 A20 1.87433 0.00010 0.00000 -0.00134 -0.00144 1.87289 A21 1.88756 0.00016 0.00000 0.01434 0.01440 1.90197 A22 1.99130 -0.00042 0.00000 -0.02213 -0.02215 1.96915 A23 1.86964 -0.00006 0.00000 -0.00059 -0.00062 1.86902 A24 1.91849 0.00011 0.00000 0.00223 0.00210 1.92059 A25 1.91814 0.00013 0.00000 0.00857 0.00865 1.92679 A26 1.93819 -0.00001 0.00000 -0.00113 -0.00116 1.93703 A27 1.92261 0.00004 0.00000 0.00575 0.00575 1.92836 A28 1.94277 -0.00008 0.00000 -0.00924 -0.00925 1.93351 A29 1.88891 0.00000 0.00000 0.00233 0.00233 1.89124 A30 1.89044 0.00001 0.00000 -0.00233 -0.00236 1.88808 A31 1.87899 0.00005 0.00000 0.00498 0.00500 1.88399 A32 1.83230 0.00001 0.00000 -0.00660 -0.00665 1.82565 A33 1.63039 0.00001 0.00000 0.00315 0.00309 1.63349 A34 1.95573 0.00021 0.00000 0.00505 0.00505 1.96078 A35 1.80709 0.00004 0.00000 0.00056 0.00056 1.80765 D1 -1.01641 0.00002 0.00000 0.15984 0.15982 -0.85659 D2 1.09125 -0.00006 0.00000 0.14868 0.14868 1.23993 D3 -3.11808 -0.00002 0.00000 0.15763 0.15760 -2.96048 D4 1.05771 0.00001 0.00000 0.15201 0.15202 1.20972 D5 -3.11781 -0.00007 0.00000 0.14086 0.14088 -2.97693 D6 -1.04396 -0.00003 0.00000 0.14980 0.14980 -0.89416 D7 -3.12052 0.00004 0.00000 0.15345 0.15345 -2.96707 D8 -1.01285 -0.00004 0.00000 0.14229 0.14231 -0.87054 D9 1.06100 0.00000 0.00000 0.15123 0.15123 1.21223 D10 2.59748 0.00009 0.00000 0.01347 0.01343 2.61091 D11 -1.72142 0.00017 0.00000 0.02945 0.02944 -1.69198 D12 0.62447 0.00005 0.00000 0.02472 0.02472 0.64919 D13 -1.51994 0.00002 0.00000 0.00273 0.00271 -1.51723 D14 0.44435 0.00009 0.00000 0.01870 0.01872 0.46307 D15 2.79023 -0.00002 0.00000 0.01398 0.01399 2.80423 D16 0.48105 0.00003 0.00000 -0.00016 -0.00022 0.48083 D17 2.44534 0.00010 0.00000 0.01581 0.01578 2.46112 D18 -1.49196 -0.00001 0.00000 0.01109 0.01106 -1.48090 D19 -2.93425 0.00010 0.00000 -0.01097 -0.01099 -2.94523 D20 1.22448 0.00006 0.00000 -0.01240 -0.01240 1.21209 D21 -0.72212 0.00004 0.00000 -0.00956 -0.00950 -0.73162 D22 -0.13870 -0.00010 0.00000 0.01919 0.01918 -0.11952 D23 -2.21299 0.00015 0.00000 0.03009 0.03003 -2.18296 D24 1.95048 0.00008 0.00000 0.02643 0.02643 1.97691 D25 -1.02266 0.00003 0.00000 0.20084 0.20088 -0.82178 D26 -3.03501 -0.00003 0.00000 0.19503 0.19506 -2.83995 D27 1.10814 -0.00003 0.00000 0.18832 0.18843 1.29657 D28 0.68508 0.00001 0.00000 0.20536 0.20528 0.89035 D29 -1.32727 -0.00005 0.00000 0.19954 0.19946 -1.12781 D30 2.81588 -0.00005 0.00000 0.19284 0.19283 3.00871 D31 2.83932 0.00006 0.00000 0.20136 0.20133 3.04066 D32 0.82697 0.00000 0.00000 0.19554 0.19552 1.02249 D33 -1.31306 0.00000 0.00000 0.18884 0.18889 -1.12417 D34 0.77792 0.00019 0.00000 0.00476 0.00473 0.78265 D35 -0.93946 0.00007 0.00000 0.00650 0.00655 -0.93291 D36 -3.09022 -0.00004 0.00000 -0.00555 -0.00557 -3.09579 D37 -0.27300 0.00013 0.00000 -0.02532 -0.02529 -0.29829 D38 0.98968 0.00002 0.00000 -0.00375 -0.00376 0.98593 D39 3.08210 0.00004 0.00000 0.00220 0.00219 3.08430 D40 -1.11812 0.00007 0.00000 0.00627 0.00624 -1.11188 D41 3.09604 -0.00005 0.00000 -0.01904 -0.01903 3.07701 D42 -1.09473 -0.00004 0.00000 -0.01309 -0.01308 -1.10781 D43 0.98824 0.00000 0.00000 -0.00903 -0.00904 0.97920 D44 -1.13356 0.00002 0.00000 -0.01330 -0.01328 -1.14684 D45 0.95885 0.00003 0.00000 -0.00734 -0.00733 0.95153 D46 3.04182 0.00007 0.00000 -0.00328 -0.00329 3.03853 D47 0.56601 -0.00009 0.00000 0.01650 0.01659 0.58260 D48 0.94493 0.00020 0.00000 0.04030 0.04030 0.98523 Item Value Threshold Converged? Maximum Force 0.000422 0.000450 YES RMS Force 0.000087 0.000300 YES Maximum Displacement 0.484309 0.001800 NO RMS Displacement 0.127799 0.001200 NO Predicted change in Energy=-3.380472D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.424788 1.518334 -1.348243 2 1 0 -0.565134 1.929284 -1.544344 3 1 0 1.153264 2.321964 -1.449659 4 1 0 0.643637 0.748177 -2.082071 5 6 0 0.471296 0.972994 0.058474 6 1 0 0.080130 1.702792 0.776145 7 6 0 -0.329457 -0.325647 0.347017 8 1 0 0.594208 -0.598452 1.262772 9 6 0 -1.699372 -0.172720 0.945480 10 1 0 -1.615454 0.533950 1.771532 11 1 0 -2.009004 -1.127753 1.371046 12 6 0 -2.736819 0.322406 -0.065033 13 1 0 -2.786354 -0.338560 -0.928410 14 1 0 -3.724285 0.364238 0.392003 15 1 0 -2.486723 1.324253 -0.417237 16 8 0 1.804791 0.656406 0.406856 17 8 0 1.695602 -0.067994 1.594384 18 1 0 1.445116 -1.779405 -0.427612 19 8 0 -0.381878 -1.303913 -0.607265 20 8 0 0.887423 -1.559616 -1.188054 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089625 0.000000 3 H 1.089395 1.765235 0.000000 4 H 1.086067 1.773497 1.771009 0.000000 5 C 1.509441 2.134879 2.135244 2.159208 0.000000 6 H 2.160054 2.419160 2.547389 3.065653 1.095750 7 C 2.615924 2.952543 3.526521 2.828512 1.552717 8 H 3.365544 3.951383 4.024756 3.606082 1.983654 9 C 3.554278 3.450239 4.483043 3.937488 2.609835 10 H 3.855463 3.747688 4.608564 4.472096 2.735297 11 H 4.507732 4.464273 5.464143 4.741269 3.505405 12 C 3.615609 3.080038 4.587827 3.959445 3.275747 13 H 3.733061 3.233621 4.782329 3.778461 3.647793 14 H 4.644911 4.022318 5.569101 5.034599 4.252614 15 H 3.062897 2.308449 3.912905 3.592031 3.016548 16 O 2.393261 3.323244 2.577832 2.747992 1.414145 17 O 3.576374 4.353350 3.907969 3.910126 2.222970 18 H 3.572634 4.363780 4.236861 3.125424 2.959781 19 O 3.027349 3.371241 4.026571 2.727235 2.520996 20 O 3.116644 3.795958 3.899459 2.486887 2.853262 6 7 8 9 10 6 H 0.000000 7 C 2.113403 0.000000 8 H 2.407656 1.328980 0.000000 9 C 2.590916 1.502735 2.354237 0.000000 10 H 2.287355 2.102840 2.534517 1.090315 0.000000 11 H 3.567964 2.124355 2.658682 1.090443 1.754003 12 C 3.247806 2.526885 3.702267 1.530550 2.162216 13 H 3.910160 2.768252 4.036957 2.172670 3.069522 14 H 4.051279 3.464508 4.509367 2.166779 2.525682 15 H 2.855903 2.821356 4.001420 2.172061 2.484834 16 O 2.050793 2.350111 1.942363 3.640979 3.684482 17 O 2.532774 2.392315 1.266657 3.458018 3.369986 18 H 3.929111 2.421275 2.230716 3.788750 4.422096 19 O 3.341788 1.367629 2.224288 2.329465 3.249327 20 O 3.892699 2.315151 2.648841 3.628630 4.405288 11 12 13 14 15 11 H 0.000000 12 C 2.166795 0.000000 13 H 2.552371 1.088462 0.000000 14 H 2.475228 1.088908 1.765539 0.000000 15 H 3.072215 1.091005 1.765226 1.762968 0.000000 16 O 4.319481 4.578258 4.883800 5.536809 4.420660 17 O 3.859672 4.748939 5.150302 5.568457 4.845287 18 H 3.948514 4.694428 4.498018 5.655942 5.009207 19 O 2.567545 2.912847 2.610852 3.866904 3.372498 20 O 3.889060 4.235364 3.880081 5.240767 4.505077 16 17 18 19 20 16 O 0.000000 17 O 1.395313 0.000000 18 H 2.599785 2.660853 0.000000 19 O 3.106898 3.269659 1.896384 0.000000 20 O 2.880288 3.258842 0.968298 1.419093 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.425321 -1.214431 -1.618916 2 1 0 0.559359 -1.613259 -1.861039 3 1 0 -1.171055 -1.960962 -1.889758 4 1 0 -0.598995 -0.314008 -2.200824 5 6 0 -0.504379 -0.940452 -0.136655 6 1 0 -0.156933 -1.803798 0.441776 7 6 0 0.320437 0.254784 0.412909 8 1 0 -0.625784 0.381307 1.337487 9 6 0 1.665027 -0.051520 1.009957 10 1 0 1.534809 -0.897062 1.685893 11 1 0 1.985471 0.796608 1.615810 12 6 0 2.722199 -0.382292 -0.046244 13 1 0 2.818101 0.426464 -0.768370 14 1 0 3.692366 -0.540719 0.422154 15 1 0 2.457540 -1.292023 -0.587205 16 8 0 -1.839915 -0.651633 0.227670 17 8 0 -1.751336 -0.165905 1.532707 18 1 0 -1.388047 1.884310 -0.124030 19 8 0 0.430679 1.391978 -0.338784 20 8 0 -0.811254 1.792636 -0.896368 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9677596 1.2604133 1.1939588 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 520.8161366577 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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 = 520.8032833447 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.43D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-16ooh-avtz-14-ts040.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999708 0.005363 0.012854 0.019757 Ang= 2.77 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7595 S= 0.5047 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) = -497.812003244 A.U. after 16 cycles NFock= 16 Conv=0.65D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7593 S= 0.5047 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7593, after 0.7500 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 0.000068813 0.000578306 -0.000369813 2 1 0.000821344 -0.000340160 -0.000710804 3 1 -0.000207248 0.000185833 0.000026003 4 1 0.000377992 -0.000149382 0.000031584 5 6 0.000020841 0.000022350 -0.000299889 6 1 0.000480133 0.000136727 -0.000183371 7 6 0.001453287 -0.000901169 0.001031635 8 1 0.000366824 0.002442561 0.000902071 9 6 -0.000951275 -0.000138768 -0.000170516 10 1 -0.000230448 -0.000718855 0.000529742 11 1 -0.000308306 -0.000375745 -0.001025987 12 6 -0.000600934 0.000912720 0.000567105 13 1 -0.000253216 0.000034596 0.000125808 14 1 0.000092542 0.000244282 0.000143074 15 1 -0.000863434 -0.000563846 0.000124329 16 8 -0.000106071 -0.000703895 0.000525797 17 8 -0.000009572 -0.000912878 -0.001252183 18 1 -0.000046078 0.000243803 0.000285396 19 8 0.000234326 -0.000871271 -0.000460306 20 8 -0.000339519 0.000874790 0.000180326 ------------------------------------------------------------------- Cartesian Forces: Max 0.002442561 RMS 0.000637914 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004363677 RMS 0.000910757 Search for a saddle point. Step number 9 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08374 0.00074 0.00212 0.00279 0.00359 Eigenvalues --- 0.00738 0.01130 0.01883 0.02519 0.03169 Eigenvalues --- 0.03266 0.03582 0.03875 0.04365 0.04453 Eigenvalues --- 0.04536 0.04576 0.04899 0.05956 0.07181 Eigenvalues --- 0.07256 0.09634 0.10749 0.11253 0.11936 Eigenvalues --- 0.12220 0.13289 0.13925 0.14806 0.15335 Eigenvalues --- 0.15818 0.16881 0.18586 0.19786 0.20581 Eigenvalues --- 0.23504 0.25394 0.26870 0.27587 0.28967 Eigenvalues --- 0.29793 0.30295 0.32359 0.32511 0.32736 Eigenvalues --- 0.32898 0.33062 0.33186 0.33323 0.33609 Eigenvalues --- 0.33739 0.34364 0.43574 0.46055 Eigenvectors required to have negative eigenvalues: R11 R8 R18 D34 A13 1 0.73556 -0.58996 -0.13899 0.11819 0.10713 A19 R6 D25 A33 D12 1 -0.08010 0.07007 -0.06669 -0.06485 -0.06457 RFO step: Lambda0=6.229048503D-06 Lambda=-1.20168622D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08243406 RMS(Int)= 0.00325800 Iteration 2 RMS(Cart)= 0.00439866 RMS(Int)= 0.00003902 Iteration 3 RMS(Cart)= 0.00000880 RMS(Int)= 0.00003871 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003871 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05909 -0.00075 0.00000 -0.00180 -0.00180 2.05730 R2 2.05866 -0.00001 0.00000 -0.00017 -0.00017 2.05849 R3 2.05237 0.00016 0.00000 0.00007 0.00007 2.05244 R4 2.85243 0.00103 0.00000 0.00217 0.00217 2.85460 R5 2.07067 -0.00020 0.00000 -0.00001 -0.00001 2.07066 R6 2.93421 0.00128 0.00000 0.00454 0.00451 2.93872 R7 2.67235 0.00002 0.00000 0.00324 0.00325 2.67560 R8 2.51141 0.00001 0.00000 -0.01485 -0.01487 2.49654 R9 2.83976 0.00290 0.00000 0.00606 0.00606 2.84581 R10 2.58444 -0.00018 0.00000 0.00213 0.00213 2.58658 R11 2.39364 -0.00092 0.00000 0.00341 0.00342 2.39705 R12 2.06040 -0.00008 0.00000 0.00077 0.00077 2.06117 R13 2.06064 0.00002 0.00000 -0.00009 -0.00009 2.06055 R14 2.89232 0.00067 0.00000 -0.00052 -0.00052 2.89180 R15 2.05689 -0.00011 0.00000 0.00063 0.00063 2.05752 R16 2.05774 -0.00001 0.00000 0.00016 0.00016 2.05790 R17 2.06170 -0.00076 0.00000 -0.00171 -0.00171 2.05999 R18 2.63676 -0.00059 0.00000 -0.00560 -0.00555 2.63120 R19 1.82982 0.00015 0.00000 0.00042 0.00042 1.83023 R20 2.68170 -0.00074 0.00000 -0.00148 -0.00148 2.68022 A1 1.88866 -0.00044 0.00000 0.00001 -0.00001 1.88866 A2 1.90595 -0.00035 0.00000 -0.00219 -0.00217 1.90377 A3 1.90919 0.00127 0.00000 0.00893 0.00893 1.91812 A4 1.90230 0.00006 0.00000 0.00086 0.00085 1.90315 A5 1.90993 -0.00006 0.00000 -0.00041 -0.00043 1.90950 A6 1.94689 -0.00049 0.00000 -0.00704 -0.00704 1.93985 A7 1.93774 0.00020 0.00000 0.00310 0.00306 1.94080 A8 2.04819 0.00087 0.00000 0.00607 0.00608 2.05426 A9 1.91721 -0.00074 0.00000 -0.01193 -0.01187 1.90534 A10 1.82475 -0.00014 0.00000 0.00240 0.00236 1.82711 A11 1.90115 0.00000 0.00000 0.00309 0.00308 1.90423 A12 1.82687 -0.00023 0.00000 -0.00232 -0.00237 1.82450 A13 1.51207 -0.00066 0.00000 -0.00156 -0.00154 1.51053 A14 2.04769 0.00269 0.00000 0.01385 0.01387 2.06157 A15 2.08100 -0.00174 0.00000 -0.00818 -0.00817 2.07283 A16 1.96066 -0.00037 0.00000 -0.01451 -0.01441 1.94625 A17 1.93972 0.00022 0.00000 0.00995 0.00993 1.94965 A18 1.89203 -0.00028 0.00000 -0.00091 -0.00093 1.89110 A19 2.34447 0.00089 0.00000 0.01123 0.01108 2.35555 A20 1.87289 -0.00101 0.00000 0.00065 0.00057 1.87346 A21 1.90197 -0.00152 0.00000 -0.01286 -0.01280 1.88916 A22 1.96915 0.00436 0.00000 0.02173 0.02172 1.99087 A23 1.86902 0.00070 0.00000 0.00017 0.00014 1.86916 A24 1.92059 -0.00127 0.00000 -0.00253 -0.00264 1.91796 A25 1.92679 -0.00142 0.00000 -0.00803 -0.00796 1.91883 A26 1.93703 0.00016 0.00000 0.00172 0.00170 1.93874 A27 1.92836 -0.00039 0.00000 -0.00576 -0.00576 1.92261 A28 1.93351 0.00092 0.00000 0.00843 0.00842 1.94194 A29 1.89124 0.00000 0.00000 -0.00155 -0.00155 1.88969 A30 1.88808 -0.00027 0.00000 0.00134 0.00131 1.88939 A31 1.88399 -0.00045 0.00000 -0.00441 -0.00440 1.87959 A32 1.82565 0.00015 0.00000 0.00752 0.00744 1.83309 A33 1.63349 -0.00010 0.00000 -0.00226 -0.00233 1.63115 A34 1.96078 -0.00276 0.00000 -0.00624 -0.00624 1.95454 A35 1.80765 -0.00045 0.00000 -0.00153 -0.00153 1.80612 D1 -0.85659 -0.00055 0.00000 -0.07471 -0.07473 -0.93132 D2 1.23993 0.00008 0.00000 -0.06441 -0.06440 1.17553 D3 -2.96048 -0.00019 0.00000 -0.07272 -0.07274 -3.03321 D4 1.20972 -0.00037 0.00000 -0.06967 -0.06967 1.14005 D5 -2.97693 0.00026 0.00000 -0.05936 -0.05935 -3.03628 D6 -0.89416 -0.00001 0.00000 -0.06767 -0.06768 -0.96184 D7 -2.96707 -0.00065 0.00000 -0.07340 -0.07340 -3.04047 D8 -0.87054 -0.00002 0.00000 -0.06310 -0.06308 -0.93362 D9 1.21223 -0.00029 0.00000 -0.07140 -0.07141 1.14082 D10 2.61091 -0.00103 0.00000 -0.01566 -0.01570 2.59521 D11 -1.69198 -0.00137 0.00000 -0.03077 -0.03078 -1.72275 D12 0.64919 -0.00060 0.00000 -0.02492 -0.02493 0.62426 D13 -1.51723 -0.00030 0.00000 -0.00577 -0.00579 -1.52302 D14 0.46307 -0.00065 0.00000 -0.02088 -0.02086 0.44221 D15 2.80423 0.00012 0.00000 -0.01502 -0.01501 2.78922 D16 0.48083 -0.00045 0.00000 -0.00230 -0.00237 0.47846 D17 2.46112 -0.00080 0.00000 -0.01741 -0.01744 2.44368 D18 -1.48090 -0.00003 0.00000 -0.01156 -0.01159 -1.49249 D19 -2.94523 -0.00033 0.00000 0.01454 0.01453 -2.93071 D20 1.21209 -0.00011 0.00000 0.01623 0.01623 1.22832 D21 -0.73162 0.00015 0.00000 0.01332 0.01339 -0.71823 D22 -0.11952 0.00056 0.00000 -0.01838 -0.01839 -0.13791 D23 -2.18296 -0.00203 0.00000 -0.03060 -0.03066 -2.21362 D24 1.97691 -0.00157 0.00000 -0.02633 -0.02635 1.95056 D25 -0.82178 -0.00092 0.00000 -0.13495 -0.13490 -0.95669 D26 -2.83995 -0.00043 0.00000 -0.12893 -0.12888 -2.96883 D27 1.29657 -0.00049 0.00000 -0.12416 -0.12405 1.17252 D28 0.89035 -0.00063 0.00000 -0.13851 -0.13859 0.75176 D29 -1.12781 -0.00015 0.00000 -0.13249 -0.13257 -1.26038 D30 3.00871 -0.00020 0.00000 -0.12772 -0.12774 2.88097 D31 3.04066 -0.00080 0.00000 -0.13619 -0.13621 2.90445 D32 1.02249 -0.00031 0.00000 -0.13016 -0.13019 0.89230 D33 -1.12417 -0.00037 0.00000 -0.12540 -0.12536 -1.24953 D34 0.78265 -0.00156 0.00000 -0.00013 -0.00015 0.78250 D35 -0.93291 -0.00005 0.00000 -0.00052 -0.00048 -0.93338 D36 -3.09579 0.00046 0.00000 0.01180 0.01178 -3.08401 D37 -0.29829 -0.00053 0.00000 0.02660 0.02663 -0.27166 D38 0.98593 0.00000 0.00000 0.01098 0.01098 0.99690 D39 3.08430 -0.00015 0.00000 0.00635 0.00635 3.09064 D40 -1.11188 -0.00038 0.00000 0.00254 0.00252 -1.10937 D41 3.07701 0.00071 0.00000 0.02443 0.02444 3.10145 D42 -1.10781 0.00056 0.00000 0.01980 0.01981 -1.08800 D43 0.97920 0.00034 0.00000 0.01599 0.01598 0.99518 D44 -1.14684 -0.00007 0.00000 0.01818 0.01819 -1.12865 D45 0.95153 -0.00022 0.00000 0.01355 0.01356 0.96509 D46 3.03853 -0.00045 0.00000 0.00974 0.00974 3.04827 D47 0.58260 0.00020 0.00000 -0.01943 -0.01932 0.56328 D48 0.98523 -0.00045 0.00000 -0.01059 -0.01059 0.97464 Item Value Threshold Converged? Maximum Force 0.004364 0.000450 NO RMS Force 0.000911 0.000300 NO Maximum Displacement 0.305245 0.001800 NO RMS Displacement 0.082907 0.001200 NO Predicted change in Energy=-7.227866D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.439125 1.478081 -1.390722 2 1 0 -0.564390 1.802796 -1.660406 3 1 0 1.108086 2.333579 -1.475583 4 1 0 0.760904 0.706482 -2.084059 5 6 0 0.450526 0.971220 0.032247 6 1 0 0.030006 1.712961 0.720460 7 6 0 -0.329673 -0.338474 0.339389 8 1 0 0.579316 -0.567153 1.270397 9 6 0 -1.709215 -0.220515 0.931675 10 1 0 -1.624953 0.387129 1.833531 11 1 0 -2.032817 -1.213963 1.243613 12 6 0 -2.744203 0.392430 -0.014286 13 1 0 -2.814779 -0.177031 -0.939600 14 1 0 -3.725656 0.400212 0.457515 15 1 0 -2.489261 1.422067 -0.265619 16 8 0 1.784193 0.688288 0.414287 17 8 0 1.675107 -0.023459 1.606017 18 1 0 1.487067 -1.745120 -0.386744 19 8 0 -0.348955 -1.330244 -0.603752 20 8 0 0.935345 -1.558547 -1.160580 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088674 0.000000 3 H 1.089306 1.764388 0.000000 4 H 1.086104 1.771381 1.771502 0.000000 5 C 1.510589 2.141646 2.135873 2.155265 0.000000 6 H 2.163247 2.455586 2.523891 3.067986 1.095744 7 C 2.623777 2.939271 3.535695 2.855590 1.555103 8 H 3.359195 3.938823 4.029174 3.592700 1.978938 9 C 3.590838 3.481852 4.500607 4.006927 2.625583 10 H 3.980754 3.916185 4.712579 4.598022 2.809520 11 H 4.505255 4.437391 5.462998 4.750409 3.522702 12 C 3.634114 3.074155 4.554511 4.082691 3.247069 13 H 3.678423 3.082779 4.688210 3.856928 3.595161 14 H 4.682219 4.055420 5.553362 5.165522 4.236437 15 H 3.137585 2.407388 3.903303 3.792409 2.989036 16 O 2.385590 3.326007 2.595325 2.699848 1.415864 17 O 3.572496 4.361202 3.920893 3.871078 2.228394 18 H 3.534852 4.291667 4.238511 3.068965 2.937426 19 O 3.021106 3.313438 4.038150 2.751609 2.518016 20 O 3.085500 3.714520 3.908671 2.452264 2.838592 6 7 8 9 10 6 H 0.000000 7 C 2.117302 0.000000 8 H 2.408960 1.321109 0.000000 9 C 2.609182 1.505939 2.339287 0.000000 10 H 2.394921 2.106349 2.467098 1.090722 0.000000 11 H 3.618814 2.117735 2.691156 1.090396 1.754381 12 C 3.159096 2.547403 3.690120 1.530275 2.160364 13 H 3.797456 2.799577 4.068926 2.173898 3.069888 14 H 3.987161 3.477400 4.486575 2.162444 2.511283 15 H 2.720970 2.851203 3.966422 2.177167 2.494905 16 O 2.054475 2.351229 1.939274 3.646575 3.705027 17 O 2.550632 2.392221 1.268464 3.456473 3.333278 18 H 3.912448 2.409661 2.226598 3.778739 4.377302 19 O 3.340396 1.368757 2.226304 2.332240 3.243129 20 O 3.880813 2.310574 2.649390 3.627886 4.393800 11 12 13 14 15 11 H 0.000000 12 C 2.160758 0.000000 13 H 2.540297 1.088794 0.000000 14 H 2.467634 1.088994 1.764890 0.000000 15 H 3.071608 1.090099 1.765595 1.759483 0.000000 16 O 4.344641 4.558242 4.871584 5.517544 4.388976 17 O 3.911181 4.725319 5.163606 5.537761 4.789001 18 H 3.915326 4.755154 4.611988 5.699799 5.084971 19 O 2.502332 3.008702 2.742805 3.939908 3.502922 20 O 3.835214 4.319649 4.002605 5.308474 4.627412 16 17 18 19 20 16 O 0.000000 17 O 1.392374 0.000000 18 H 2.579033 2.640185 0.000000 19 O 3.108246 3.269189 1.894780 0.000000 20 O 2.872109 3.249277 0.968518 1.418311 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.448718 -1.188793 -1.633181 2 1 0 0.552997 -1.475440 -1.948794 3 1 0 -1.128062 -2.005863 -1.872918 4 1 0 -0.753518 -0.302102 -2.181357 5 6 0 -0.467268 -0.941424 -0.143099 6 1 0 -0.063296 -1.799279 0.406034 7 6 0 0.327135 0.281693 0.396581 8 1 0 -0.587769 0.355497 1.346757 9 6 0 1.699171 0.040568 0.968620 10 1 0 1.598121 -0.715664 1.748091 11 1 0 2.032815 0.958331 1.453755 12 6 0 2.735128 -0.410615 -0.063354 13 1 0 2.822218 0.312390 -0.872768 14 1 0 3.711756 -0.516147 0.406717 15 1 0 2.469068 -1.375719 -0.494749 16 8 0 -1.800735 -0.710905 0.273311 17 8 0 -1.693859 -0.222786 1.572935 18 1 0 -1.463719 1.821159 -0.082329 19 8 0 0.368689 1.424214 -0.356025 20 8 0 -0.907007 1.766259 -0.872952 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9511251 1.2592649 1.1925139 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 520.3917436646 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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 = 520.3788714267 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.45D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-16ooh-avtz-14-ts040.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999868 0.000826 -0.011255 -0.011676 Ang= 1.86 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7593 S= 0.5046 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.812745526 A.U. after 16 cycles NFock= 16 Conv=0.66D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7593 S= 0.5047 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7593, after 0.7500 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 0.000025697 -0.000047416 0.000064970 2 1 -0.000132378 -0.000197468 -0.000037151 3 1 -0.000131313 0.000121833 0.000054732 4 1 0.000183588 0.000056424 -0.000004327 5 6 -0.000343652 -0.000088106 -0.000143124 6 1 0.000153473 0.000123302 0.000058284 7 6 -0.000182715 0.000069058 -0.000004830 8 1 -0.000206889 0.000198438 0.000175112 9 6 0.000187343 0.000092677 -0.000050413 10 1 0.000084396 -0.000191210 0.000172502 11 1 -0.000077631 -0.000052357 -0.000231895 12 6 0.000162723 0.000136548 0.000019290 13 1 -0.000000942 -0.000055939 -0.000021432 14 1 -0.000014872 0.000011160 0.000001727 15 1 0.000101929 0.000084196 -0.000009244 16 8 0.000004675 -0.000192634 -0.000081650 17 8 0.000169810 0.000018076 -0.000022434 18 1 0.000023380 0.000121876 0.000019690 19 8 -0.000128646 -0.000095545 0.000131852 20 8 0.000122023 -0.000112911 -0.000091658 ------------------------------------------------------------------- Cartesian Forces: Max 0.000343652 RMS 0.000122072 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000452178 RMS 0.000114810 Search for a saddle point. Step number 10 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 6 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08462 0.00080 0.00167 0.00275 0.00414 Eigenvalues --- 0.00748 0.01158 0.01855 0.02517 0.03165 Eigenvalues --- 0.03267 0.03572 0.03857 0.04365 0.04454 Eigenvalues --- 0.04527 0.04576 0.04900 0.05960 0.07184 Eigenvalues --- 0.07256 0.09630 0.10744 0.11250 0.11937 Eigenvalues --- 0.12220 0.13287 0.13910 0.14804 0.15343 Eigenvalues --- 0.15819 0.16900 0.18581 0.19752 0.20622 Eigenvalues --- 0.23490 0.25421 0.26887 0.27581 0.28982 Eigenvalues --- 0.29778 0.30234 0.32366 0.32511 0.32714 Eigenvalues --- 0.32897 0.33062 0.33185 0.33297 0.33616 Eigenvalues --- 0.33745 0.34366 0.43609 0.46078 Eigenvectors required to have negative eigenvalues: R11 R8 R18 D34 A13 1 0.73647 -0.58882 -0.13875 0.12068 0.10660 A19 D25 R6 D27 A33 1 -0.08098 -0.06871 0.06799 -0.06442 -0.06404 RFO step: Lambda0=8.365782603D-08 Lambda=-3.32872703D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08059063 RMS(Int)= 0.00377012 Iteration 2 RMS(Cart)= 0.00422609 RMS(Int)= 0.00001071 Iteration 3 RMS(Cart)= 0.00001099 RMS(Int)= 0.00000632 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000632 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05730 0.00007 0.00000 0.00053 0.00053 2.05782 R2 2.05849 0.00001 0.00000 -0.00038 -0.00038 2.05811 R3 2.05244 0.00002 0.00000 0.00019 0.00019 2.05263 R4 2.85460 -0.00010 0.00000 -0.00112 -0.00112 2.85348 R5 2.07066 0.00006 0.00000 0.00076 0.00076 2.07141 R6 2.93872 -0.00029 0.00000 -0.00433 -0.00433 2.93438 R7 2.67560 0.00005 0.00000 -0.00025 -0.00025 2.67535 R8 2.49654 0.00002 0.00000 0.00556 0.00556 2.50209 R9 2.84581 -0.00045 0.00000 -0.00286 -0.00286 2.84296 R10 2.58658 0.00002 0.00000 -0.00019 -0.00019 2.58639 R11 2.39705 0.00013 0.00000 0.00102 0.00102 2.39807 R12 2.06117 0.00004 0.00000 0.00070 0.00070 2.06187 R13 2.06055 0.00000 0.00000 -0.00052 -0.00052 2.06003 R14 2.89180 -0.00009 0.00000 -0.00019 -0.00019 2.89161 R15 2.05752 0.00005 0.00000 0.00111 0.00111 2.05863 R16 2.05790 0.00001 0.00000 0.00001 0.00001 2.05791 R17 2.05999 0.00010 0.00000 0.00067 0.00067 2.06066 R18 2.63120 0.00000 0.00000 0.00103 0.00103 2.63224 R19 1.83023 0.00001 0.00000 0.00010 0.00010 1.83033 R20 2.68022 0.00016 0.00000 0.00181 0.00181 2.68203 A1 1.88866 0.00005 0.00000 0.00214 0.00215 1.89080 A2 1.90377 0.00001 0.00000 -0.00336 -0.00338 1.90039 A3 1.91812 -0.00009 0.00000 -0.00292 -0.00293 1.91519 A4 1.90315 0.00000 0.00000 0.00323 0.00324 1.90638 A5 1.90950 -0.00001 0.00000 0.00460 0.00460 1.91411 A6 1.93985 0.00004 0.00000 -0.00352 -0.00353 1.93631 A7 1.94080 0.00000 0.00000 -0.00054 -0.00054 1.94025 A8 2.05426 -0.00010 0.00000 -0.00199 -0.00198 2.05228 A9 1.90534 0.00004 0.00000 0.00296 0.00297 1.90831 A10 1.82711 0.00005 0.00000 -0.00013 -0.00013 1.82697 A11 1.90423 0.00001 0.00000 -0.00083 -0.00083 1.90340 A12 1.82450 0.00001 0.00000 0.00046 0.00045 1.82495 A13 1.51053 0.00009 0.00000 0.00056 0.00056 1.51109 A14 2.06157 -0.00021 0.00000 -0.00816 -0.00815 2.05341 A15 2.07283 0.00003 0.00000 0.00179 0.00177 2.07460 A16 1.94625 -0.00002 0.00000 0.00410 0.00410 1.95035 A17 1.94965 -0.00001 0.00000 0.00259 0.00258 1.95223 A18 1.89110 0.00011 0.00000 0.00054 0.00052 1.89162 A19 2.35555 -0.00010 0.00000 -0.00443 -0.00445 2.35110 A20 1.87346 0.00009 0.00000 0.00123 0.00123 1.87469 A21 1.88916 0.00014 0.00000 0.00130 0.00129 1.89046 A22 1.99087 -0.00045 0.00000 -0.00677 -0.00677 1.98409 A23 1.86916 -0.00006 0.00000 0.00193 0.00192 1.87108 A24 1.91796 0.00014 0.00000 0.00129 0.00129 1.91924 A25 1.91883 0.00015 0.00000 0.00152 0.00152 1.92036 A26 1.93874 -0.00003 0.00000 -0.00174 -0.00174 1.93700 A27 1.92261 0.00004 0.00000 0.00222 0.00223 1.92483 A28 1.94194 -0.00010 0.00000 -0.00121 -0.00121 1.94073 A29 1.88969 0.00000 0.00000 -0.00102 -0.00102 1.88866 A30 1.88939 0.00005 0.00000 0.00143 0.00143 1.89082 A31 1.87959 0.00004 0.00000 0.00037 0.00037 1.87996 A32 1.83309 0.00002 0.00000 -0.00255 -0.00256 1.83053 A33 1.63115 -0.00004 0.00000 -0.00020 -0.00021 1.63094 A34 1.95454 -0.00011 0.00000 0.00123 0.00123 1.95578 A35 1.80612 -0.00001 0.00000 0.00098 0.00098 1.80710 D1 -0.93132 -0.00012 0.00000 -0.12486 -0.12485 -1.05617 D2 1.17553 -0.00013 0.00000 -0.12701 -0.12700 1.04853 D3 -3.03321 -0.00016 0.00000 -0.12542 -0.12542 3.12455 D4 1.14005 -0.00012 0.00000 -0.12121 -0.12121 1.01884 D5 -3.03628 -0.00013 0.00000 -0.12336 -0.12335 3.12355 D6 -0.96184 -0.00016 0.00000 -0.12177 -0.12177 -1.08362 D7 -3.04047 -0.00010 0.00000 -0.11640 -0.11640 3.12631 D8 -0.93362 -0.00011 0.00000 -0.11855 -0.11855 -1.05217 D9 1.14082 -0.00014 0.00000 -0.11696 -0.11697 1.02385 D10 2.59521 0.00006 0.00000 0.00653 0.00653 2.60174 D11 -1.72275 0.00005 0.00000 0.01025 0.01025 -1.71250 D12 0.62426 0.00001 0.00000 0.00293 0.00293 0.62719 D13 -1.52302 0.00003 0.00000 0.00438 0.00438 -1.51864 D14 0.44221 0.00002 0.00000 0.00810 0.00810 0.45031 D15 2.78922 -0.00002 0.00000 0.00078 0.00079 2.79000 D16 0.47846 0.00006 0.00000 0.00359 0.00359 0.48205 D17 2.44368 0.00006 0.00000 0.00731 0.00731 2.45099 D18 -1.49249 0.00002 0.00000 0.00000 -0.00001 -1.49250 D19 -2.93071 0.00004 0.00000 -0.00748 -0.00748 -2.93819 D20 1.22832 0.00001 0.00000 -0.00815 -0.00815 1.22017 D21 -0.71823 -0.00006 0.00000 -0.00787 -0.00786 -0.72609 D22 -0.13791 -0.00010 0.00000 0.00319 0.00319 -0.13471 D23 -2.21362 0.00009 0.00000 0.01120 0.01120 -2.20241 D24 1.95056 -0.00003 0.00000 0.00578 0.00577 1.95633 D25 -0.95669 -0.00016 0.00000 -0.10827 -0.10826 -1.06495 D26 -2.96883 -0.00020 0.00000 -0.11180 -0.11179 -3.08062 D27 1.17252 -0.00020 0.00000 -0.11013 -0.11012 1.06241 D28 0.75176 -0.00016 0.00000 -0.10900 -0.10901 0.64275 D29 -1.26038 -0.00021 0.00000 -0.11253 -0.11254 -1.37292 D30 2.88097 -0.00020 0.00000 -0.11086 -0.11087 2.77011 D31 2.90445 -0.00011 0.00000 -0.10268 -0.10268 2.80176 D32 0.89230 -0.00016 0.00000 -0.10620 -0.10621 0.78609 D33 -1.24953 -0.00016 0.00000 -0.10454 -0.10454 -1.35407 D34 0.78250 0.00003 0.00000 -0.00824 -0.00823 0.77426 D35 -0.93338 -0.00008 0.00000 -0.01138 -0.01138 -0.94476 D36 -3.08401 -0.00013 0.00000 -0.01862 -0.01863 -3.10264 D37 -0.27166 0.00007 0.00000 -0.00764 -0.00764 -0.27930 D38 0.99690 0.00002 0.00000 -0.02004 -0.02004 0.97687 D39 3.09064 0.00003 0.00000 -0.02098 -0.02098 3.06966 D40 -1.10937 0.00005 0.00000 -0.01984 -0.01985 -1.12921 D41 3.10145 -0.00006 0.00000 -0.02214 -0.02214 3.07931 D42 -1.08800 -0.00005 0.00000 -0.02308 -0.02308 -1.11108 D43 0.99518 -0.00004 0.00000 -0.02195 -0.02195 0.97323 D44 -1.12865 0.00004 0.00000 -0.01810 -0.01810 -1.14675 D45 0.96509 0.00005 0.00000 -0.01905 -0.01904 0.94605 D46 3.04827 0.00006 0.00000 -0.01791 -0.01791 3.03036 D47 0.56328 -0.00002 0.00000 0.00752 0.00753 0.57081 D48 0.97464 -0.00023 0.00000 -0.03597 -0.03597 0.93867 Item Value Threshold Converged? Maximum Force 0.000452 0.000450 NO RMS Force 0.000115 0.000300 YES Maximum Displacement 0.351416 0.001800 NO RMS Displacement 0.080615 0.001200 NO Predicted change in Energy=-2.073615D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.404993 1.437603 -1.410703 2 1 0 -0.623132 1.616835 -1.721596 3 1 0 0.955025 2.374292 -1.489638 4 1 0 0.850681 0.703889 -2.076188 5 6 0 0.428139 0.953550 0.019418 6 1 0 -0.006837 1.697928 0.696343 7 6 0 -0.327255 -0.363455 0.345139 8 1 0 0.583132 -0.559711 1.286302 9 6 0 -1.711381 -0.249723 0.923552 10 1 0 -1.626320 0.284091 1.871336 11 1 0 -2.071574 -1.253395 1.149964 12 6 0 -2.703548 0.468673 0.006521 13 1 0 -2.754338 -0.014966 -0.968293 14 1 0 -3.700265 0.456074 0.445062 15 1 0 -2.419583 1.510971 -0.142038 16 8 0 1.766150 0.701776 0.407536 17 8 0 1.665152 0.015765 1.615598 18 1 0 1.525924 -1.708024 -0.367393 19 8 0 -0.327979 -1.371137 -0.581037 20 8 0 0.958790 -1.580299 -1.142103 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088953 0.000000 3 H 1.089106 1.765821 0.000000 4 H 1.086207 1.769556 1.773464 0.000000 5 C 1.509997 2.139217 2.138543 2.152310 0.000000 6 H 2.162641 2.496563 2.482169 3.067634 1.096143 7 C 2.619729 2.877583 3.536369 2.896477 1.552810 8 H 3.360779 3.903828 4.056171 3.602028 1.979641 9 C 3.574192 3.415425 4.451815 4.058568 2.615888 10 H 4.028474 3.961282 4.725297 4.679178 2.845800 11 H 4.464512 4.310692 5.411831 4.772692 3.520981 12 C 3.551109 2.938162 4.388055 4.126202 3.169027 13 H 3.505289 2.787880 4.442941 3.839315 3.470123 14 H 4.610901 3.938340 5.393918 5.208572 4.179997 15 H 3.097277 2.394462 3.734880 3.884192 2.906254 16 O 2.387505 3.328543 2.656031 2.647069 1.415732 17 O 3.573251 4.351612 3.963511 3.842676 2.226529 18 H 3.498565 4.184136 4.272080 3.032039 2.904949 19 O 3.019042 3.211848 4.062006 2.816105 2.517227 20 O 3.080028 3.613856 3.969835 2.470165 2.837448 6 7 8 9 10 6 H 0.000000 7 C 2.115494 0.000000 8 H 2.406876 1.324050 0.000000 9 C 2.598160 1.504427 2.343602 0.000000 10 H 2.449953 2.106220 2.436380 1.091094 0.000000 11 H 3.630320 2.117165 2.747226 1.090119 1.755703 12 C 3.042889 2.540446 3.673919 1.530174 2.161487 13 H 3.640574 2.781596 4.064314 2.173004 3.070073 14 H 3.904709 3.472580 4.481852 2.163969 2.522912 15 H 2.561090 2.851080 3.917165 2.176482 2.487604 16 O 2.054072 2.349671 1.939874 3.642093 3.718336 17 O 2.543668 2.393232 1.269005 3.456933 3.312278 18 H 3.883478 2.397882 2.223102 3.778005 4.349376 19 O 3.339759 1.368658 2.230580 2.331342 3.231037 20 O 3.880605 2.312252 2.660802 3.628660 4.386292 11 12 13 14 15 11 H 0.000000 12 C 2.161567 0.000000 13 H 2.546937 1.089380 0.000000 14 H 2.464104 1.089001 1.764718 0.000000 15 H 3.071173 1.090455 1.767270 1.760012 0.000000 16 O 4.370586 4.493701 4.779271 5.472063 4.298510 17 O 3.973752 4.677584 5.119504 5.509240 4.691480 18 H 3.930782 4.771399 4.642000 5.714582 5.097033 19 O 2.459746 3.061609 2.806489 3.970377 3.588046 20 O 3.813600 4.350901 4.033335 5.326603 4.687162 16 17 18 19 20 16 O 0.000000 17 O 1.392920 0.000000 18 H 2.542707 2.631175 0.000000 19 O 3.107993 3.274335 1.896337 0.000000 20 O 2.874209 3.263630 0.968571 1.419267 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.383743 -1.129740 -1.669379 2 1 0 0.647961 -1.233034 -2.002147 3 1 0 -0.921382 -2.039549 -1.932713 4 1 0 -0.835831 -0.285852 -2.182522 5 6 0 -0.419431 -0.933431 -0.172623 6 1 0 0.022032 -1.790128 0.349593 7 6 0 0.317586 0.303800 0.408138 8 1 0 -0.599407 0.302567 1.363247 9 6 0 1.700474 0.095921 0.962853 10 1 0 1.618050 -0.613020 1.788138 11 1 0 2.046779 1.040521 1.382570 12 6 0 2.705817 -0.418713 -0.069558 13 1 0 2.754736 0.245872 -0.931347 14 1 0 3.700336 -0.480005 0.369873 15 1 0 2.435883 -1.415452 -0.419900 16 8 0 -1.762265 -0.777631 0.247879 17 8 0 -1.675420 -0.338587 1.566941 18 1 0 -1.549475 1.739521 -0.041999 19 8 0 0.309518 1.472334 -0.304383 20 8 0 -0.977321 1.771577 -0.822859 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9336093 1.2764581 1.2001788 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 521.0150502918 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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 = 521.0019889500 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.45D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-16ooh-avtz-14-ts040.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999797 -0.014106 0.000003 -0.014367 Ang= -2.31 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7593 S= 0.5047 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) = -497.812810112 A.U. after 16 cycles NFock= 16 Conv=0.65D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7593 S= 0.5047 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7593, after 0.7500 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 -0.000079170 0.000126099 -0.000200452 2 1 0.000270909 0.000124793 -0.000104397 3 1 0.000031690 -0.000046342 -0.000036113 4 1 -0.000037998 -0.000023104 0.000029028 5 6 0.000538454 0.000157941 0.000079527 6 1 0.000116863 -0.000111447 -0.000035935 7 6 0.000252855 -0.000356183 -0.000051853 8 1 0.000333438 0.000376420 0.000132056 9 6 -0.000415284 -0.000021315 0.000105830 10 1 -0.000202317 -0.000000498 -0.000070252 11 1 0.000032964 -0.000004165 0.000049161 12 6 -0.000317806 0.000017004 0.000086306 13 1 -0.000099466 0.000050914 0.000086611 14 1 0.000043952 0.000040901 0.000052026 15 1 -0.000284673 -0.000215768 -0.000051600 16 8 -0.000049882 0.000367396 -0.000085094 17 8 -0.000301875 -0.000583396 -0.000102175 18 1 0.000009301 -0.000093171 0.000038115 19 8 0.000421905 0.000130611 -0.000021013 20 8 -0.000263861 0.000063309 0.000100224 ------------------------------------------------------------------- Cartesian Forces: Max 0.000583396 RMS 0.000198187 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001432974 RMS 0.000284045 Search for a saddle point. Step number 11 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 5 6 7 8 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08467 0.00118 0.00242 0.00294 0.00417 Eigenvalues --- 0.00744 0.01176 0.01844 0.02517 0.03190 Eigenvalues --- 0.03279 0.03572 0.03888 0.04365 0.04456 Eigenvalues --- 0.04545 0.04579 0.04900 0.05960 0.07183 Eigenvalues --- 0.07259 0.09685 0.10746 0.11271 0.11939 Eigenvalues --- 0.12222 0.13287 0.14020 0.14817 0.15347 Eigenvalues --- 0.15826 0.16901 0.18585 0.19874 0.20662 Eigenvalues --- 0.23550 0.25426 0.26904 0.27597 0.29106 Eigenvalues --- 0.29796 0.30313 0.32380 0.32512 0.32727 Eigenvalues --- 0.32903 0.33064 0.33186 0.33319 0.33621 Eigenvalues --- 0.33744 0.34368 0.43649 0.46080 Eigenvectors required to have negative eigenvalues: R11 R8 R18 D34 A13 1 0.73600 -0.59012 -0.13888 0.12144 0.10645 A19 R6 D25 A33 D12 1 -0.07941 0.06904 -0.06601 -0.06433 -0.06302 RFO step: Lambda0=2.130814715D-06 Lambda=-1.05457035D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03053471 RMS(Int)= 0.00041858 Iteration 2 RMS(Cart)= 0.00050637 RMS(Int)= 0.00000398 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000398 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05782 -0.00021 0.00000 -0.00044 -0.00044 2.05738 R2 2.05811 -0.00002 0.00000 0.00005 0.00005 2.05816 R3 2.05263 -0.00002 0.00000 -0.00001 -0.00001 2.05262 R4 2.85348 0.00035 0.00000 0.00071 0.00071 2.85419 R5 2.07141 -0.00014 0.00000 -0.00044 -0.00044 2.07097 R6 2.93438 0.00079 0.00000 0.00315 0.00315 2.93753 R7 2.67535 -0.00014 0.00000 0.00000 0.00000 2.67535 R8 2.50209 0.00001 0.00000 -0.00654 -0.00654 2.49555 R9 2.84296 0.00123 0.00000 0.00257 0.00257 2.84552 R10 2.58639 -0.00015 0.00000 -0.00015 -0.00015 2.58624 R11 2.39807 -0.00046 0.00000 0.00184 0.00184 2.39992 R12 2.06187 -0.00008 0.00000 -0.00031 -0.00031 2.06156 R13 2.06003 0.00000 0.00000 0.00028 0.00028 2.06031 R14 2.89161 0.00028 0.00000 -0.00002 -0.00002 2.89159 R15 2.05863 -0.00010 0.00000 -0.00051 -0.00051 2.05812 R16 2.05791 -0.00002 0.00000 0.00000 0.00000 2.05792 R17 2.06066 -0.00027 0.00000 -0.00058 -0.00058 2.06008 R18 2.63224 0.00019 0.00000 -0.00052 -0.00051 2.63172 R19 1.83033 0.00005 0.00000 0.00006 0.00006 1.83039 R20 2.68203 -0.00028 0.00000 -0.00128 -0.00128 2.68074 A1 1.89080 -0.00014 0.00000 -0.00083 -0.00082 1.88998 A2 1.90039 -0.00008 0.00000 0.00076 0.00076 1.90115 A3 1.91519 0.00033 0.00000 0.00236 0.00236 1.91755 A4 1.90638 0.00000 0.00000 -0.00096 -0.00096 1.90543 A5 1.91411 -0.00001 0.00000 -0.00128 -0.00128 1.91283 A6 1.93631 -0.00010 0.00000 -0.00008 -0.00008 1.93624 A7 1.94025 0.00003 0.00000 0.00104 0.00104 1.94129 A8 2.05228 0.00035 0.00000 0.00134 0.00135 2.05363 A9 1.90831 -0.00020 0.00000 -0.00248 -0.00247 1.90584 A10 1.82697 -0.00012 0.00000 0.00026 0.00025 1.82722 A11 1.90340 -0.00003 0.00000 0.00037 0.00037 1.90378 A12 1.82495 -0.00004 0.00000 -0.00053 -0.00054 1.82441 A13 1.51109 -0.00022 0.00000 -0.00021 -0.00021 1.51089 A14 2.05341 0.00073 0.00000 0.00622 0.00623 2.05964 A15 2.07460 -0.00021 0.00000 -0.00153 -0.00153 2.07307 A16 1.95035 -0.00003 0.00000 -0.00342 -0.00341 1.94694 A17 1.95223 0.00000 0.00000 -0.00134 -0.00134 1.95088 A18 1.89162 -0.00027 0.00000 -0.00061 -0.00062 1.89100 A19 2.35110 0.00031 0.00000 0.00331 0.00330 2.35440 A20 1.87469 -0.00031 0.00000 -0.00036 -0.00037 1.87432 A21 1.89046 -0.00047 0.00000 -0.00266 -0.00265 1.88780 A22 1.98409 0.00143 0.00000 0.00689 0.00689 1.99098 A23 1.87108 0.00020 0.00000 -0.00131 -0.00132 1.86976 A24 1.91924 -0.00041 0.00000 -0.00082 -0.00082 1.91842 A25 1.92036 -0.00049 0.00000 -0.00216 -0.00216 1.91820 A26 1.93700 0.00008 0.00000 0.00111 0.00111 1.93811 A27 1.92483 -0.00015 0.00000 -0.00214 -0.00214 1.92269 A28 1.94073 0.00033 0.00000 0.00197 0.00197 1.94269 A29 1.88866 -0.00001 0.00000 0.00024 0.00024 1.88890 A30 1.89082 -0.00013 0.00000 -0.00049 -0.00050 1.89032 A31 1.87996 -0.00013 0.00000 -0.00075 -0.00075 1.87921 A32 1.83053 -0.00005 0.00000 0.00189 0.00188 1.83241 A33 1.63094 0.00009 0.00000 -0.00020 -0.00021 1.63073 A34 1.95578 0.00013 0.00000 0.00003 0.00003 1.95580 A35 1.80710 -0.00001 0.00000 -0.00025 -0.00025 1.80685 D1 -1.05617 -0.00004 0.00000 0.02707 0.02707 -1.02910 D2 1.04853 0.00008 0.00000 0.02931 0.02931 1.07784 D3 3.12455 0.00011 0.00000 0.02757 0.02757 -3.13106 D4 1.01884 -0.00002 0.00000 0.02671 0.02671 1.04556 D5 3.12355 0.00011 0.00000 0.02895 0.02895 -3.13068 D6 -1.08362 0.00014 0.00000 0.02721 0.02721 -1.05640 D7 3.12631 -0.00009 0.00000 0.02463 0.02463 -3.13225 D8 -1.05217 0.00003 0.00000 0.02687 0.02687 -1.02530 D9 1.02385 0.00006 0.00000 0.02513 0.02513 1.04898 D10 2.60174 -0.00020 0.00000 -0.00360 -0.00360 2.59814 D11 -1.71250 -0.00024 0.00000 -0.00663 -0.00663 -1.71913 D12 0.62719 -0.00004 0.00000 -0.00167 -0.00167 0.62552 D13 -1.51864 -0.00003 0.00000 -0.00113 -0.00113 -1.51977 D14 0.45031 -0.00007 0.00000 -0.00416 -0.00416 0.44615 D15 2.79000 0.00013 0.00000 0.00080 0.00080 2.79080 D16 0.48205 -0.00013 0.00000 -0.00083 -0.00083 0.48121 D17 2.45099 -0.00017 0.00000 -0.00386 -0.00387 2.44712 D18 -1.49250 0.00003 0.00000 0.00110 0.00109 -1.49141 D19 -2.93819 -0.00009 0.00000 0.00522 0.00522 -2.93297 D20 1.22017 0.00002 0.00000 0.00525 0.00525 1.22542 D21 -0.72609 0.00019 0.00000 0.00506 0.00507 -0.72103 D22 -0.13471 0.00016 0.00000 -0.00560 -0.00561 -0.14032 D23 -2.20241 -0.00054 0.00000 -0.01177 -0.01177 -2.21419 D24 1.95633 -0.00017 0.00000 -0.00757 -0.00757 1.94876 D25 -1.06495 0.00003 0.00000 0.04059 0.04059 -1.02435 D26 -3.08062 0.00020 0.00000 0.04365 0.04365 -3.03697 D27 1.06241 0.00020 0.00000 0.04372 0.04373 1.10614 D28 0.64275 0.00008 0.00000 0.04129 0.04128 0.68404 D29 -1.37292 0.00025 0.00000 0.04436 0.04435 -1.32857 D30 2.77011 0.00026 0.00000 0.04443 0.04442 2.81453 D31 2.80176 -0.00012 0.00000 0.03690 0.03689 2.83866 D32 0.78609 0.00005 0.00000 0.03996 0.03996 0.82605 D33 -1.35407 0.00005 0.00000 0.04003 0.04003 -1.31403 D34 0.77426 -0.00024 0.00000 0.00465 0.00466 0.77892 D35 -0.94476 0.00014 0.00000 0.00648 0.00648 -0.93828 D36 -3.10264 0.00036 0.00000 0.01213 0.01212 -3.09052 D37 -0.27930 -0.00006 0.00000 0.00866 0.00867 -0.27064 D38 0.97687 -0.00001 0.00000 0.01382 0.01382 0.99069 D39 3.06966 -0.00007 0.00000 0.01343 0.01343 3.08309 D40 -1.12921 -0.00012 0.00000 0.01236 0.01236 -1.11685 D41 3.07931 0.00027 0.00000 0.01745 0.01745 3.09676 D42 -1.11108 0.00021 0.00000 0.01706 0.01706 -1.09402 D43 0.97323 0.00016 0.00000 0.01599 0.01599 0.98922 D44 -1.14675 -0.00004 0.00000 0.01404 0.01404 -1.13270 D45 0.94605 -0.00010 0.00000 0.01366 0.01366 0.95970 D46 3.03036 -0.00015 0.00000 0.01258 0.01258 3.04294 D47 0.57081 0.00000 0.00000 -0.00642 -0.00641 0.56439 D48 0.93867 0.00016 0.00000 0.01138 0.01138 0.95004 Item Value Threshold Converged? Maximum Force 0.001433 0.000450 NO RMS Force 0.000284 0.000300 YES Maximum Displacement 0.122320 0.001800 NO RMS Displacement 0.030531 0.001200 NO Predicted change in Energy=-5.299357D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.425092 1.454331 -1.404832 2 1 0 -0.596680 1.673557 -1.710165 3 1 0 1.008634 2.370786 -1.481006 4 1 0 0.841485 0.709399 -2.076788 5 6 0 0.439687 0.961674 0.022860 6 1 0 0.011775 1.706061 0.703887 7 6 0 -0.328719 -0.351602 0.341061 8 1 0 0.578276 -0.561778 1.277619 9 6 0 -1.711610 -0.237752 0.925904 10 1 0 -1.626260 0.322307 1.858202 11 1 0 -2.055195 -1.239865 1.183597 12 6 0 -2.726240 0.439347 0.002070 13 1 0 -2.792765 -0.079695 -0.953088 14 1 0 -3.713553 0.435032 0.461550 15 1 0 -2.455422 1.477604 -0.190539 16 8 0 1.775137 0.694410 0.409443 17 8 0 1.669773 -0.003932 1.609728 18 1 0 1.509352 -1.723151 -0.371834 19 8 0 -0.336658 -1.352875 -0.591889 20 8 0 0.949664 -1.573120 -1.148000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088718 0.000000 3 H 1.089134 1.765127 0.000000 4 H 1.086201 1.769840 1.772879 0.000000 5 C 1.510373 2.141077 2.137968 2.152581 0.000000 6 H 2.163538 2.489764 2.491856 3.068210 1.095911 7 C 2.622550 2.894927 3.538338 2.888096 1.554475 8 H 3.359123 3.912046 4.049093 3.596835 1.978518 9 C 3.586219 3.441661 4.471846 4.053585 2.623393 10 H 4.017077 3.952108 4.721148 4.660875 2.836443 11 H 4.484472 4.357655 5.433595 4.777081 3.523993 12 C 3.597285 2.998341 4.458615 4.138024 3.208793 13 H 3.593315 2.910300 4.553480 3.884990 3.533507 14 H 4.653035 3.995646 5.460743 5.221763 4.209419 15 H 3.126085 2.408855 3.802994 3.875264 2.948454 16 O 2.385727 3.328210 2.640371 2.655800 1.415734 17 O 3.572581 4.355740 3.953357 3.845167 2.227927 18 H 3.512705 4.214751 4.270983 3.044702 2.916890 19 O 3.020190 3.236888 4.057830 2.801057 2.517491 20 O 3.083278 3.639797 3.958379 2.466626 2.838339 6 7 8 9 10 6 H 0.000000 7 C 2.116968 0.000000 8 H 2.406904 1.320589 0.000000 9 C 2.607251 1.505786 2.339289 0.000000 10 H 2.435236 2.107008 2.445130 1.090931 0.000000 11 H 3.630560 2.116507 2.720995 1.090269 1.754839 12 C 3.097392 2.547278 3.680911 1.530166 2.160759 13 H 3.714826 2.796476 4.070919 2.173590 3.070129 14 H 3.943642 3.477127 4.481004 2.162416 2.513988 15 H 2.634246 2.855077 3.939276 2.177648 2.493905 16 O 2.054162 2.350537 1.940158 3.645965 3.715759 17 O 2.548251 2.392563 1.269981 3.457750 3.321446 18 H 3.893508 2.401639 2.221798 3.776921 4.357640 19 O 3.340289 1.368578 2.226657 2.331885 3.236086 20 O 3.880999 2.311638 2.654123 3.628590 4.389223 11 12 13 14 15 11 H 0.000000 12 C 2.160107 0.000000 13 H 2.540754 1.089109 0.000000 14 H 2.465113 1.089003 1.764652 0.000000 15 H 3.071331 1.090146 1.766483 1.759281 0.000000 16 O 4.360296 4.526964 4.829229 5.495062 4.344077 17 O 3.947722 4.701701 5.146651 5.521884 4.738476 18 H 3.919047 4.770371 4.641877 5.712357 5.098739 19 O 2.473559 3.045480 2.789967 3.963554 3.558350 20 O 3.817930 4.345683 4.034116 5.326248 4.671003 16 17 18 19 20 16 O 0.000000 17 O 1.392648 0.000000 18 H 2.554532 2.628315 0.000000 19 O 3.107043 3.269943 1.895596 0.000000 20 O 2.872059 3.253609 0.968603 1.418588 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.418726 -1.172233 -1.643399 2 1 0 0.604879 -1.332193 -1.977989 3 1 0 -0.999603 -2.061792 -1.883146 4 1 0 -0.834181 -0.320928 -2.174916 5 6 0 -0.440596 -0.939894 -0.151163 6 1 0 -0.013662 -1.792247 0.389432 7 6 0 0.323110 0.297746 0.397828 8 1 0 -0.588358 0.337353 1.352612 9 6 0 1.703809 0.084686 0.959670 10 1 0 1.615958 -0.631594 1.777811 11 1 0 2.043749 1.026023 1.392119 12 6 0 2.724048 -0.416542 -0.064678 13 1 0 2.793276 0.263377 -0.912661 14 1 0 3.709401 -0.491825 0.392858 15 1 0 2.456693 -1.404837 -0.439128 16 8 0 -1.778341 -0.747578 0.270448 17 8 0 -1.679819 -0.272364 1.575797 18 1 0 -1.515430 1.770519 -0.069695 19 8 0 0.332430 1.448261 -0.343275 20 8 0 -0.952095 1.761127 -0.857576 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9412486 1.2668394 1.1953485 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 520.6043267867 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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 = 520.5913597535 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.46D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-16ooh-avtz-14-ts040.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999921 0.011136 -0.001125 0.005797 Ang= 1.44 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7593 S= 0.5047 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) = -497.812857544 A.U. after 15 cycles NFock= 15 Conv=0.79D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7593 S= 0.5047 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7593, after 0.7500 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 0.000008490 -0.000008520 0.000023115 2 1 -0.000051793 0.000004289 0.000034398 3 1 0.000002616 0.000010158 -0.000009791 4 1 0.000003075 -0.000062375 -0.000000954 5 6 -0.000138891 -0.000004479 -0.000020060 6 1 -0.000022157 0.000009040 -0.000012599 7 6 0.000013870 0.000056575 0.000014711 8 1 -0.000146883 0.000017356 -0.000000337 9 6 0.000042703 -0.000003496 0.000015874 10 1 -0.000000501 -0.000002156 0.000004022 11 1 0.000001273 -0.000002256 0.000007815 12 6 0.000035833 -0.000005681 -0.000029540 13 1 0.000001043 -0.000002136 0.000001193 14 1 -0.000008436 0.000006544 -0.000001810 15 1 0.000067359 0.000022281 -0.000022181 16 8 0.000052858 -0.000016151 0.000123421 17 8 0.000178303 0.000047640 -0.000040986 18 1 -0.000008124 -0.000066099 -0.000021450 19 8 -0.000079673 -0.000081281 -0.000060331 20 8 0.000049035 0.000080747 -0.000004510 ------------------------------------------------------------------- Cartesian Forces: Max 0.000178303 RMS 0.000049846 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000267467 RMS 0.000054620 Search for a saddle point. Step number 12 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 6 7 8 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08518 0.00086 0.00201 0.00287 0.00496 Eigenvalues --- 0.00777 0.01196 0.01879 0.02536 0.03201 Eigenvalues --- 0.03289 0.03581 0.03897 0.04369 0.04457 Eigenvalues --- 0.04559 0.04585 0.04908 0.05962 0.07185 Eigenvalues --- 0.07262 0.09725 0.10759 0.11294 0.11940 Eigenvalues --- 0.12232 0.13309 0.14108 0.14839 0.15352 Eigenvalues --- 0.15830 0.16910 0.18592 0.19972 0.20727 Eigenvalues --- 0.23573 0.25445 0.26919 0.27601 0.29164 Eigenvalues --- 0.29806 0.30351 0.32415 0.32512 0.32749 Eigenvalues --- 0.32909 0.33068 0.33187 0.33339 0.33627 Eigenvalues --- 0.33746 0.34381 0.43722 0.46085 Eigenvectors required to have negative eigenvalues: R11 R8 R18 D34 A13 1 0.73670 -0.58968 -0.13937 0.11915 0.10607 A19 R6 A33 D12 D25 1 -0.07989 0.06859 -0.06496 -0.06120 -0.05875 RFO step: Lambda0=1.858099577D-07 Lambda=-3.14931602D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00255470 RMS(Int)= 0.00001309 Iteration 2 RMS(Cart)= 0.00001287 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 2.05738 0.00004 0.00000 0.00010 0.00010 2.05748 R2 2.05816 0.00001 0.00000 0.00003 0.00003 2.05820 R3 2.05262 0.00004 0.00000 0.00005 0.00005 2.05267 R4 2.85419 -0.00006 0.00000 -0.00008 -0.00008 2.85412 R5 2.07097 0.00001 0.00000 0.00004 0.00004 2.07101 R6 2.93753 -0.00012 0.00000 -0.00051 -0.00051 2.93702 R7 2.67535 0.00009 0.00000 0.00029 0.00029 2.67564 R8 2.49555 0.00001 0.00000 0.00148 0.00148 2.49704 R9 2.84552 -0.00014 0.00000 -0.00031 -0.00031 2.84521 R10 2.58624 0.00011 0.00000 0.00047 0.00047 2.58671 R11 2.39992 0.00016 0.00000 -0.00121 -0.00121 2.39870 R12 2.06156 0.00000 0.00000 -0.00002 -0.00002 2.06154 R13 2.06031 0.00000 0.00000 0.00001 0.00001 2.06033 R14 2.89159 -0.00003 0.00000 0.00007 0.00007 2.89166 R15 2.05812 0.00000 0.00000 -0.00001 -0.00001 2.05810 R16 2.05792 0.00001 0.00000 0.00002 0.00002 2.05793 R17 2.06008 0.00004 0.00000 0.00009 0.00009 2.06017 R18 2.63172 -0.00007 0.00000 -0.00029 -0.00029 2.63144 R19 1.83039 -0.00001 0.00000 -0.00011 -0.00011 1.83029 R20 2.68074 0.00005 0.00000 -0.00004 -0.00004 2.68071 A1 1.88998 0.00002 0.00000 -0.00003 -0.00003 1.88995 A2 1.90115 0.00004 0.00000 0.00023 0.00023 1.90138 A3 1.91755 -0.00007 0.00000 -0.00043 -0.00043 1.91713 A4 1.90543 0.00002 0.00000 0.00017 0.00017 1.90560 A5 1.91283 0.00004 0.00000 0.00016 0.00016 1.91299 A6 1.93624 -0.00004 0.00000 -0.00010 -0.00010 1.93613 A7 1.94129 0.00002 0.00000 -0.00016 -0.00016 1.94114 A8 2.05363 -0.00012 0.00000 -0.00043 -0.00043 2.05320 A9 1.90584 0.00006 0.00000 0.00018 0.00018 1.90601 A10 1.82722 0.00004 0.00000 0.00010 0.00010 1.82733 A11 1.90378 -0.00001 0.00000 0.00004 0.00004 1.90381 A12 1.82441 0.00002 0.00000 0.00031 0.00031 1.82472 A13 1.51089 0.00001 0.00000 -0.00023 -0.00023 1.51066 A14 2.05964 -0.00011 0.00000 -0.00070 -0.00070 2.05894 A15 2.07307 0.00003 0.00000 0.00021 0.00021 2.07328 A16 1.94694 0.00003 0.00000 0.00030 0.00030 1.94724 A17 1.95088 0.00002 0.00000 0.00062 0.00062 1.95150 A18 1.89100 0.00003 0.00000 -0.00005 -0.00005 1.89094 A19 2.35440 -0.00002 0.00000 0.00008 0.00008 2.35448 A20 1.87432 0.00007 0.00000 0.00015 0.00015 1.87447 A21 1.88780 0.00009 0.00000 0.00063 0.00063 1.88844 A22 1.99098 -0.00027 0.00000 -0.00125 -0.00125 1.98973 A23 1.86976 -0.00004 0.00000 0.00005 0.00005 1.86982 A24 1.91842 0.00007 0.00000 0.00008 0.00007 1.91849 A25 1.91820 0.00009 0.00000 0.00041 0.00041 1.91861 A26 1.93811 0.00000 0.00000 -0.00010 -0.00010 1.93801 A27 1.92269 0.00003 0.00000 0.00037 0.00037 1.92306 A28 1.94269 -0.00006 0.00000 -0.00048 -0.00048 1.94221 A29 1.88890 0.00000 0.00000 0.00011 0.00011 1.88901 A30 1.89032 0.00001 0.00000 -0.00010 -0.00010 1.89022 A31 1.87921 0.00003 0.00000 0.00021 0.00021 1.87942 A32 1.83241 0.00002 0.00000 0.00016 0.00016 1.83258 A33 1.63073 -0.00003 0.00000 0.00030 0.00030 1.63104 A34 1.95580 0.00000 0.00000 -0.00062 -0.00062 1.95518 A35 1.80685 0.00003 0.00000 -0.00051 -0.00051 1.80634 D1 -1.02910 0.00002 0.00000 0.00266 0.00266 -1.02644 D2 1.07784 -0.00001 0.00000 0.00234 0.00234 1.08018 D3 -3.13106 -0.00001 0.00000 0.00260 0.00260 -3.12847 D4 1.04556 0.00002 0.00000 0.00247 0.00247 1.04803 D5 -3.13068 -0.00001 0.00000 0.00215 0.00215 -3.12853 D6 -1.05640 -0.00001 0.00000 0.00240 0.00240 -1.05400 D7 -3.13225 0.00004 0.00000 0.00272 0.00272 -3.12952 D8 -1.02530 0.00001 0.00000 0.00240 0.00240 -1.02290 D9 1.04898 0.00001 0.00000 0.00266 0.00266 1.05164 D10 2.59814 0.00003 0.00000 -0.00023 -0.00023 2.59791 D11 -1.71913 0.00005 0.00000 -0.00013 -0.00013 -1.71926 D12 0.62552 -0.00001 0.00000 -0.00085 -0.00085 0.62467 D13 -1.51977 0.00000 0.00000 -0.00064 -0.00064 -1.52041 D14 0.44615 0.00002 0.00000 -0.00054 -0.00054 0.44561 D15 2.79080 -0.00004 0.00000 -0.00126 -0.00126 2.78954 D16 0.48121 0.00001 0.00000 -0.00043 -0.00043 0.48078 D17 2.44712 0.00003 0.00000 -0.00033 -0.00033 2.44679 D18 -1.49141 -0.00003 0.00000 -0.00105 -0.00105 -1.49246 D19 -2.93297 0.00007 0.00000 0.00092 0.00092 -2.93205 D20 1.22542 0.00002 0.00000 0.00098 0.00098 1.22640 D21 -0.72103 -0.00002 0.00000 0.00070 0.00070 -0.72033 D22 -0.14032 -0.00005 0.00000 -0.00019 -0.00019 -0.14050 D23 -2.21419 0.00006 0.00000 0.00062 0.00062 -2.21357 D24 1.94876 -0.00001 0.00000 0.00004 0.00004 1.94880 D25 -1.02435 0.00001 0.00000 0.00156 0.00156 -1.02280 D26 -3.03697 -0.00002 0.00000 0.00110 0.00110 -3.03586 D27 1.10614 -0.00002 0.00000 0.00095 0.00095 1.10709 D28 0.68404 -0.00001 0.00000 0.00112 0.00112 0.68516 D29 -1.32857 -0.00004 0.00000 0.00067 0.00067 -1.32791 D30 2.81453 -0.00004 0.00000 0.00052 0.00052 2.81505 D31 2.83866 0.00005 0.00000 0.00206 0.00206 2.84072 D32 0.82605 0.00002 0.00000 0.00161 0.00161 0.82765 D33 -1.31403 0.00002 0.00000 0.00146 0.00146 -1.31258 D34 0.77892 0.00004 0.00000 -0.00103 -0.00103 0.77789 D35 -0.93828 0.00000 0.00000 -0.00123 -0.00123 -0.93951 D36 -3.09052 -0.00007 0.00000 -0.00198 -0.00198 -3.09250 D37 -0.27064 0.00004 0.00000 0.00059 0.00059 -0.27005 D38 0.99069 0.00001 0.00000 0.00193 0.00193 0.99261 D39 3.08309 0.00002 0.00000 0.00224 0.00224 3.08534 D40 -1.11685 0.00004 0.00000 0.00244 0.00244 -1.11441 D41 3.09676 -0.00003 0.00000 0.00132 0.00132 3.09808 D42 -1.09402 -0.00002 0.00000 0.00164 0.00164 -1.09238 D43 0.98922 0.00000 0.00000 0.00184 0.00184 0.99105 D44 -1.13270 0.00001 0.00000 0.00168 0.00168 -1.13103 D45 0.95970 0.00002 0.00000 0.00199 0.00199 0.96170 D46 3.04294 0.00004 0.00000 0.00219 0.00219 3.04513 D47 0.56439 -0.00003 0.00000 -0.00075 -0.00075 0.56365 D48 0.95004 0.00012 0.00000 0.01264 0.01264 0.96269 Item Value Threshold Converged? Maximum Force 0.000267 0.000450 YES RMS Force 0.000055 0.000300 YES Maximum Displacement 0.015671 0.001800 NO RMS Displacement 0.002557 0.001200 NO Predicted change in Energy=-1.481752D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.423813 1.454808 -1.403821 2 1 0 -0.598123 1.675355 -1.707840 3 1 0 1.008415 2.370544 -1.480756 4 1 0 0.838494 0.709100 -2.076016 5 6 0 0.439000 0.962289 0.023870 6 1 0 0.010280 1.706384 0.704739 7 6 0 -0.328389 -0.351378 0.341592 8 1 0 0.579525 -0.561199 1.278448 9 6 0 -1.711114 -0.237616 0.926421 10 1 0 -1.626146 0.323751 1.857957 11 1 0 -2.054816 -1.239384 1.185329 12 6 0 -2.724769 0.438572 0.000792 13 1 0 -2.791723 -0.082726 -0.953099 14 1 0 -3.712253 0.437069 0.459941 15 1 0 -2.451901 1.475864 -0.194368 16 8 0 1.774810 0.696312 0.410660 17 8 0 1.670196 -0.003023 1.610258 18 1 0 1.507541 -1.731443 -0.374628 19 8 0 -0.336565 -1.352347 -0.592045 20 8 0 0.949497 -1.570194 -1.149654 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088771 0.000000 3 H 1.089152 1.765168 0.000000 4 H 1.086227 1.770049 1.773022 0.000000 5 C 1.510333 2.140772 2.138063 2.152492 0.000000 6 H 2.163406 2.488303 2.492743 3.068080 1.095930 7 C 2.621942 2.894923 3.537917 2.886358 1.554205 8 H 3.359031 3.912409 4.048736 3.596269 1.978567 9 C 3.585002 3.440572 4.471335 4.051099 2.622472 10 H 4.015074 3.949503 4.719881 4.658229 2.834861 11 H 4.483968 4.357532 5.433505 4.775375 3.523559 12 C 3.594334 2.995276 4.456923 4.133178 3.206906 13 H 3.592608 2.910733 4.553900 3.881547 3.533283 14 H 4.649349 3.991295 5.457961 5.216740 4.207007 15 H 3.119768 2.401435 3.798557 3.867199 2.944265 16 O 2.385969 3.328270 2.639672 2.657144 1.415888 17 O 3.572591 4.355686 3.952991 3.845447 2.228070 18 H 3.519361 4.221085 4.277727 3.049360 2.925197 19 O 3.019482 3.237343 4.056932 2.798660 2.517616 20 O 3.080840 3.638721 3.955062 2.462853 2.837470 6 7 8 9 10 6 H 0.000000 7 C 2.116827 0.000000 8 H 2.407304 1.321375 0.000000 9 C 2.606046 1.505621 2.340012 0.000000 10 H 2.432997 2.106973 2.446212 1.090922 0.000000 11 H 3.629482 2.116836 2.721830 1.090277 1.754872 12 C 3.095704 2.546135 3.681074 1.530201 2.160838 13 H 3.714910 2.795784 4.071123 2.173545 3.070151 14 H 3.940601 3.476520 4.481724 2.162720 2.513788 15 H 2.631325 2.852258 3.938065 2.177372 2.494249 16 O 2.054336 2.350717 1.939869 3.645531 3.714831 17 O 2.548992 2.392740 1.269339 3.457734 3.321747 18 H 3.901985 2.405866 2.227857 3.779417 4.362139 19 O 3.340327 1.368826 2.227977 2.331898 3.236485 20 O 3.880318 2.311346 2.655302 3.628320 4.389384 11 12 13 14 15 11 H 0.000000 12 C 2.160440 0.000000 13 H 2.540426 1.089101 0.000000 14 H 2.466532 1.089011 1.764722 0.000000 15 H 3.071452 1.090193 1.766453 1.759461 0.000000 16 O 4.360397 4.525553 4.829074 5.493405 4.340374 17 O 3.947767 4.701181 5.146442 5.521563 4.736609 18 H 3.919946 4.770991 4.640751 5.713598 5.098677 19 O 2.474713 3.043413 2.787489 3.962821 3.554092 20 O 3.819356 4.342682 4.030870 5.324642 4.664820 16 17 18 19 20 16 O 0.000000 17 O 1.392497 0.000000 18 H 2.565561 2.636981 0.000000 19 O 3.108106 3.270765 1.895181 0.000000 20 O 2.872763 3.254619 0.968546 1.418570 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.417179 -1.162102 -1.649720 2 1 0 0.606696 -1.322363 -1.983518 3 1 0 -0.999605 -2.048943 -1.895778 4 1 0 -0.829934 -0.306529 -2.176518 5 6 0 -0.440478 -0.938781 -0.156170 6 1 0 -0.013730 -1.794339 0.379524 7 6 0 0.322752 0.295471 0.400296 8 1 0 -0.590253 0.329657 1.354909 9 6 0 1.702747 0.078132 0.961788 10 1 0 1.614203 -0.644092 1.774601 11 1 0 2.043198 1.016063 1.401200 12 6 0 2.722342 -0.416515 -0.066447 13 1 0 2.793062 0.270382 -0.908654 14 1 0 3.707507 -0.497957 0.390457 15 1 0 2.452474 -1.400950 -0.449302 16 8 0 -1.778725 -0.749294 0.265647 17 8 0 -1.681485 -0.280840 1.573371 18 1 0 -1.512245 1.781348 -0.061378 19 8 0 0.333661 1.450201 -0.334660 20 8 0 -0.950011 1.764994 -0.849861 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9412782 1.2673854 1.1958207 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 520.6333135770 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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 = 520.6203402182 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.46D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-16ooh-avtz-14-ts040.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.002825 0.000344 0.000210 Ang= -0.33 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7593 S= 0.5047 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) = -497.812858755 A.U. after 11 cycles NFock= 11 Conv=0.73D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7593 S= 0.5047 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7593, after 0.7500 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 -0.000002770 -0.000005555 -0.000003085 2 1 0.000013815 -0.000000170 -0.000005193 3 1 0.000002374 -0.000004861 -0.000001843 4 1 -0.000010933 0.000046923 0.000002729 5 6 0.000021203 -0.000008474 -0.000020252 6 1 -0.000004442 -0.000002740 -0.000002535 7 6 0.000022509 -0.000035015 0.000034160 8 1 -0.000010973 0.000022342 0.000005899 9 6 -0.000010546 0.000000048 -0.000005423 10 1 0.000003060 -0.000007439 0.000004032 11 1 -0.000004248 0.000000016 -0.000015780 12 6 -0.000000455 0.000013381 0.000009034 13 1 -0.000002460 0.000000784 0.000001484 14 1 0.000001719 0.000004653 0.000000550 15 1 -0.000007198 -0.000004507 0.000001957 16 8 -0.000016303 0.000019324 -0.000040127 17 8 -0.000001375 -0.000026142 0.000018125 18 1 0.000008088 0.000028983 0.000011093 19 8 -0.000026537 0.000024717 0.000011061 20 8 0.000025470 -0.000066267 -0.000005885 ------------------------------------------------------------------- Cartesian Forces: Max 0.000066267 RMS 0.000017706 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000062175 RMS 0.000016655 Search for a saddle point. Step number 13 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 6 7 8 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08596 0.00152 0.00178 0.00282 0.00597 Eigenvalues --- 0.00921 0.01233 0.01902 0.02550 0.03213 Eigenvalues --- 0.03291 0.03601 0.03895 0.04376 0.04457 Eigenvalues --- 0.04560 0.04589 0.04935 0.05963 0.07185 Eigenvalues --- 0.07262 0.09736 0.10798 0.11302 0.11942 Eigenvalues --- 0.12263 0.13407 0.14138 0.14934 0.15365 Eigenvalues --- 0.15830 0.16922 0.18608 0.20013 0.20769 Eigenvalues --- 0.23642 0.25462 0.26927 0.27600 0.29172 Eigenvalues --- 0.29814 0.30397 0.32426 0.32513 0.32751 Eigenvalues --- 0.32911 0.33068 0.33189 0.33336 0.33633 Eigenvalues --- 0.33751 0.34427 0.43801 0.46103 Eigenvectors required to have negative eigenvalues: R11 R8 R18 D34 A13 1 0.73733 -0.58804 -0.14014 0.11987 0.10586 A19 R6 A33 D12 D25 1 -0.08029 0.06712 -0.06529 -0.06217 -0.05802 RFO step: Lambda0=9.869260270D-11 Lambda=-6.81042368D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00180254 RMS(Int)= 0.00000238 Iteration 2 RMS(Cart)= 0.00000255 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05748 -0.00001 0.00000 -0.00004 -0.00004 2.05744 R2 2.05820 0.00000 0.00000 0.00000 0.00000 2.05820 R3 2.05267 -0.00004 0.00000 -0.00005 -0.00005 2.05262 R4 2.85412 0.00002 0.00000 0.00001 0.00001 2.85412 R5 2.07101 0.00000 0.00000 0.00001 0.00001 2.07102 R6 2.93702 0.00004 0.00000 0.00010 0.00010 2.93712 R7 2.67564 -0.00002 0.00000 -0.00006 -0.00006 2.67558 R8 2.49704 -0.00002 0.00000 -0.00039 -0.00039 2.49664 R9 2.84521 0.00002 0.00000 0.00009 0.00009 2.84530 R10 2.58671 0.00000 0.00000 -0.00011 -0.00011 2.58660 R11 2.39870 -0.00001 0.00000 0.00033 0.00033 2.39903 R12 2.06154 0.00000 0.00000 0.00002 0.00002 2.06156 R13 2.06033 0.00000 0.00000 -0.00002 -0.00002 2.06031 R14 2.89166 0.00000 0.00000 -0.00001 -0.00001 2.89165 R15 2.05810 0.00000 0.00000 0.00002 0.00002 2.05812 R16 2.05793 0.00000 0.00000 0.00000 0.00000 2.05793 R17 2.06017 -0.00001 0.00000 -0.00003 -0.00003 2.06014 R18 2.63144 0.00003 0.00000 0.00015 0.00015 2.63158 R19 1.83029 0.00001 0.00000 0.00004 0.00004 1.83033 R20 2.68071 0.00003 0.00000 0.00012 0.00012 2.68083 A1 1.88995 0.00000 0.00000 -0.00001 -0.00001 1.88994 A2 1.90138 -0.00002 0.00000 -0.00003 -0.00003 1.90134 A3 1.91713 0.00001 0.00000 0.00012 0.00012 1.91725 A4 1.90560 -0.00002 0.00000 -0.00014 -0.00014 1.90546 A5 1.91299 -0.00001 0.00000 -0.00013 -0.00013 1.91286 A6 1.93613 0.00004 0.00000 0.00019 0.00019 1.93632 A7 1.94114 -0.00002 0.00000 -0.00007 -0.00007 1.94107 A8 2.05320 0.00006 0.00000 0.00024 0.00024 2.05344 A9 1.90601 -0.00002 0.00000 -0.00010 -0.00010 1.90592 A10 1.82733 -0.00002 0.00000 -0.00009 -0.00009 1.82724 A11 1.90381 0.00001 0.00000 0.00005 0.00005 1.90386 A12 1.82472 -0.00001 0.00000 -0.00004 -0.00004 1.82468 A13 1.51066 0.00001 0.00000 -0.00001 -0.00001 1.51065 A14 2.05894 -0.00002 0.00000 -0.00001 -0.00001 2.05893 A15 2.07328 0.00003 0.00000 0.00000 0.00000 2.07328 A16 1.94724 0.00000 0.00000 0.00016 0.00016 1.94740 A17 1.95150 -0.00001 0.00000 -0.00013 -0.00013 1.95138 A18 1.89094 0.00000 0.00000 -0.00001 -0.00001 1.89093 A19 2.35448 0.00000 0.00000 0.00009 0.00009 2.35457 A20 1.87447 -0.00001 0.00000 -0.00001 -0.00001 1.87447 A21 1.88844 -0.00001 0.00000 -0.00017 -0.00017 1.88827 A22 1.98973 0.00003 0.00000 0.00026 0.00026 1.98999 A23 1.86982 0.00001 0.00000 0.00004 0.00004 1.86986 A24 1.91849 -0.00001 0.00000 -0.00005 -0.00005 1.91844 A25 1.91861 -0.00001 0.00000 -0.00008 -0.00008 1.91853 A26 1.93801 0.00000 0.00000 0.00002 0.00002 1.93803 A27 1.92306 0.00000 0.00000 -0.00006 -0.00006 1.92300 A28 1.94221 0.00001 0.00000 0.00012 0.00012 1.94233 A29 1.88901 0.00000 0.00000 -0.00003 -0.00003 1.88898 A30 1.89022 0.00000 0.00000 0.00002 0.00002 1.89025 A31 1.87942 0.00000 0.00000 -0.00007 -0.00007 1.87935 A32 1.83258 0.00001 0.00000 0.00005 0.00005 1.83263 A33 1.63104 0.00000 0.00000 -0.00001 -0.00001 1.63103 A34 1.95518 0.00002 0.00000 0.00023 0.00023 1.95542 A35 1.80634 -0.00001 0.00000 0.00015 0.00015 1.80649 D1 -1.02644 0.00000 0.00000 0.00076 0.00076 -1.02568 D2 1.08018 0.00000 0.00000 0.00077 0.00077 1.08095 D3 -3.12847 0.00001 0.00000 0.00080 0.00080 -3.12766 D4 1.04803 0.00000 0.00000 0.00074 0.00074 1.04877 D5 -3.12853 -0.00001 0.00000 0.00075 0.00075 -3.12779 D6 -1.05400 0.00001 0.00000 0.00078 0.00078 -1.05322 D7 -3.12952 -0.00001 0.00000 0.00060 0.00060 -3.12892 D8 -1.02290 -0.00001 0.00000 0.00061 0.00061 -1.02229 D9 1.05164 0.00000 0.00000 0.00064 0.00064 1.05228 D10 2.59791 0.00001 0.00000 0.00045 0.00045 2.59836 D11 -1.71926 0.00001 0.00000 0.00063 0.00063 -1.71863 D12 0.62467 0.00002 0.00000 0.00060 0.00060 0.62527 D13 -1.52041 0.00000 0.00000 0.00045 0.00045 -1.51995 D14 0.44561 0.00000 0.00000 0.00063 0.00063 0.44624 D15 2.78954 0.00001 0.00000 0.00060 0.00060 2.79014 D16 0.48078 0.00000 0.00000 0.00045 0.00045 0.48123 D17 2.44679 0.00000 0.00000 0.00063 0.00063 2.44743 D18 -1.49246 0.00001 0.00000 0.00061 0.00061 -1.49185 D19 -2.93205 -0.00004 0.00000 -0.00017 -0.00017 -2.93222 D20 1.22640 -0.00001 0.00000 -0.00007 -0.00007 1.22633 D21 -0.72033 0.00002 0.00000 0.00004 0.00004 -0.72029 D22 -0.14050 -0.00001 0.00000 -0.00113 -0.00113 -0.14163 D23 -2.21357 0.00000 0.00000 -0.00114 -0.00114 -2.21471 D24 1.94880 0.00002 0.00000 -0.00115 -0.00115 1.94765 D25 -1.02280 0.00000 0.00000 -0.00318 -0.00318 -1.02598 D26 -3.03586 0.00000 0.00000 -0.00314 -0.00314 -3.03900 D27 1.10709 0.00000 0.00000 -0.00309 -0.00309 1.10400 D28 0.68516 0.00000 0.00000 -0.00310 -0.00310 0.68206 D29 -1.32791 0.00000 0.00000 -0.00306 -0.00306 -1.33097 D30 2.81505 0.00000 0.00000 -0.00301 -0.00301 2.81204 D31 2.84072 -0.00002 0.00000 -0.00316 -0.00316 2.83756 D32 0.82765 -0.00002 0.00000 -0.00312 -0.00312 0.82453 D33 -1.31258 -0.00002 0.00000 -0.00307 -0.00307 -1.31564 D34 0.77789 0.00003 0.00000 0.00057 0.00057 0.77846 D35 -0.93951 0.00001 0.00000 0.00066 0.00066 -0.93885 D36 -3.09250 0.00002 0.00000 0.00055 0.00055 -3.09195 D37 -0.27005 0.00002 0.00000 0.00121 0.00121 -0.26883 D38 0.99261 0.00000 0.00000 -0.00007 -0.00007 0.99255 D39 3.08534 0.00000 0.00000 -0.00013 -0.00013 3.08520 D40 -1.11441 0.00000 0.00000 -0.00019 -0.00019 -1.11460 D41 3.09808 0.00000 0.00000 0.00006 0.00006 3.09814 D42 -1.09238 0.00000 0.00000 -0.00001 -0.00001 -1.09239 D43 0.99105 0.00000 0.00000 -0.00006 -0.00006 0.99099 D44 -1.13103 0.00000 0.00000 0.00003 0.00003 -1.13100 D45 0.96170 0.00000 0.00000 -0.00004 -0.00004 0.96166 D46 3.04513 0.00000 0.00000 -0.00009 -0.00009 3.04504 D47 0.56365 -0.00001 0.00000 -0.00051 -0.00051 0.56314 D48 0.96269 -0.00006 0.00000 -0.00423 -0.00423 0.95846 Item Value Threshold Converged? Maximum Force 0.000062 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.007156 0.001800 NO RMS Displacement 0.001802 0.001200 NO Predicted change in Energy=-3.404717D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.423053 1.454179 -1.404491 2 1 0 -0.598830 1.675053 -1.708375 3 1 0 1.007955 2.369711 -1.481608 4 1 0 0.837398 0.708420 -2.076798 5 6 0 0.438478 0.961901 0.023283 6 1 0 0.009483 1.705993 0.703992 7 6 0 -0.328319 -0.352026 0.341618 8 1 0 0.579362 -0.560777 1.278646 9 6 0 -1.711368 -0.238630 0.925874 10 1 0 -1.626578 0.320592 1.858727 11 1 0 -2.055731 -1.240799 1.182300 12 6 0 -2.724303 0.440156 0.001372 13 1 0 -2.791144 -0.078940 -0.953736 14 1 0 -3.711961 0.438020 0.460140 15 1 0 -2.451007 1.477786 -0.191302 16 8 0 1.774422 0.696596 0.409959 17 8 0 1.670333 -0.002440 1.609866 18 1 0 1.509307 -1.728649 -0.372355 19 8 0 -0.335616 -1.353576 -0.591320 20 8 0 0.950841 -1.571832 -1.148015 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088750 0.000000 3 H 1.089153 1.765143 0.000000 4 H 1.086202 1.769990 1.772915 0.000000 5 C 1.510336 2.140848 2.137973 2.152610 0.000000 6 H 2.163366 2.488075 2.492853 3.068125 1.095935 7 C 2.622181 2.895634 3.538027 2.886551 1.554258 8 H 3.359123 3.912719 4.048513 3.596728 1.978468 9 C 3.584963 3.440812 4.471480 4.050821 2.622553 10 H 4.016791 3.951588 4.722023 4.659394 2.836299 11 H 4.483165 4.356690 5.433080 4.774031 3.523675 12 C 3.593124 2.994300 4.455576 4.132368 3.205601 13 H 3.589527 2.907269 4.550571 3.879114 3.531059 14 H 4.648417 3.990525 5.457053 5.215922 4.206119 15 H 3.119713 2.402287 3.798004 3.867897 2.943010 16 O 2.385866 3.328219 2.639093 2.657463 1.415857 17 O 3.572646 4.355894 3.952602 3.845854 2.228154 18 H 3.517904 4.220708 4.275319 3.048917 2.922715 19 O 3.019987 3.238779 4.057175 2.799007 2.517617 20 O 3.082383 3.641119 3.956047 2.464763 2.838003 6 7 8 9 10 6 H 0.000000 7 C 2.116807 0.000000 8 H 2.406915 1.321167 0.000000 9 C 2.606170 1.505669 2.340015 0.000000 10 H 2.435046 2.107015 2.445297 1.090932 0.000000 11 H 3.630079 2.116746 2.723128 1.090267 1.754898 12 C 3.093478 2.546381 3.680692 1.530193 2.160802 13 H 3.711814 2.796074 4.071365 2.173557 3.070145 14 H 3.939083 3.476673 4.481406 2.162669 2.513694 15 H 2.628240 2.852722 3.936956 2.177437 2.494274 16 O 2.054348 2.350701 1.940044 3.645758 3.715792 17 O 2.549073 2.392755 1.269514 3.458256 3.322034 18 H 3.899328 2.404520 2.225877 3.778664 4.360148 19 O 3.340343 1.368769 2.227664 2.331883 3.236071 20 O 3.880751 2.311533 2.654979 3.628471 4.389175 11 12 13 14 15 11 H 0.000000 12 C 2.160368 0.000000 13 H 2.540354 1.089109 0.000000 14 H 2.466383 1.089010 1.764709 0.000000 15 H 3.071438 1.090179 1.766464 1.759402 0.000000 16 O 4.361201 4.524514 4.827578 5.492702 4.338896 17 O 3.949671 4.700635 5.146134 5.521320 4.735053 18 H 3.919750 4.771461 4.642567 5.713943 5.098833 19 O 2.473305 3.045420 2.790280 3.964227 3.556896 20 O 3.818301 4.344637 4.033476 5.326105 4.667767 16 17 18 19 20 16 O 0.000000 17 O 1.392575 0.000000 18 H 2.562052 2.633425 0.000000 19 O 3.107736 3.270263 1.895354 0.000000 20 O 2.872513 3.253701 0.968569 1.418632 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.415511 -1.170112 -1.644531 2 1 0 0.608406 -1.331520 -1.977575 3 1 0 -0.997530 -2.058408 -1.886274 4 1 0 -0.828698 -0.317428 -2.175606 5 6 0 -0.439066 -0.939676 -0.152063 6 1 0 -0.011274 -1.792187 0.387653 7 6 0 0.322608 0.298093 0.398846 8 1 0 -0.590082 0.335164 1.353365 9 6 0 1.703172 0.085140 0.960750 10 1 0 1.615483 -0.631249 1.778815 11 1 0 2.043566 1.026352 1.393108 12 6 0 2.722342 -0.416503 -0.064501 13 1 0 2.792299 0.264325 -0.911695 14 1 0 3.707801 -0.494176 0.392425 15 1 0 2.452808 -1.403819 -0.440065 16 8 0 -1.777553 -0.749851 0.268733 17 8 0 -1.681081 -0.275202 1.574361 18 1 0 -1.515368 1.776357 -0.068371 19 8 0 0.331595 1.449627 -0.341029 20 8 0 -0.952796 1.761043 -0.856663 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9409384 1.2675378 1.1957403 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 520.6282302883 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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 = 520.6152558875 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.46D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-16ooh-avtz-14-ts040.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002278 -0.000049 -0.000458 Ang= 0.27 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7593 S= 0.5047 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) = -497.812858805 A.U. after 10 cycles NFock= 10 Conv=0.37D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7593 S= 0.5047 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7593, after 0.7500 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 -0.000001976 0.000004019 0.000000416 2 1 -0.000000374 -0.000000735 0.000000342 3 1 -0.000001409 0.000000261 -0.000001989 4 1 0.000005599 -0.000025856 -0.000002069 5 6 -0.000001634 0.000001845 0.000001155 6 1 0.000001008 -0.000000863 0.000001076 7 6 0.000007060 0.000001293 0.000008344 8 1 -0.000022263 -0.000000139 -0.000010926 9 6 0.000002000 0.000002339 0.000000110 10 1 -0.000001431 -0.000000592 0.000000420 11 1 -0.000001678 0.000001776 0.000000345 12 6 0.000001419 0.000000826 0.000000542 13 1 0.000000347 0.000000641 0.000000848 14 1 0.000000101 0.000000660 0.000000042 15 1 0.000003298 0.000001409 -0.000001455 16 8 0.000000035 -0.000009444 0.000000851 17 8 0.000016062 0.000006470 -0.000000998 18 1 0.000004004 0.000011122 0.000007359 19 8 -0.000011412 -0.000003403 -0.000002877 20 8 0.000001244 0.000008371 -0.000001533 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025856 RMS 0.000006224 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000058821 RMS 0.000009687 Search for a saddle point. Step number 14 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 6 7 8 10 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08618 0.00115 0.00148 0.00246 0.00607 Eigenvalues --- 0.00911 0.01233 0.01963 0.02555 0.03214 Eigenvalues --- 0.03288 0.03612 0.03893 0.04377 0.04459 Eigenvalues --- 0.04559 0.04588 0.04955 0.05968 0.07185 Eigenvalues --- 0.07263 0.09744 0.10786 0.11305 0.11943 Eigenvalues --- 0.12272 0.13457 0.14147 0.14970 0.15370 Eigenvalues --- 0.15828 0.16927 0.18594 0.20022 0.20810 Eigenvalues --- 0.23684 0.25465 0.26932 0.27598 0.29209 Eigenvalues --- 0.29833 0.30398 0.32435 0.32513 0.32747 Eigenvalues --- 0.32911 0.33069 0.33190 0.33331 0.33638 Eigenvalues --- 0.33755 0.34438 0.44050 0.46140 Eigenvectors required to have negative eigenvalues: R11 R8 R18 D34 A13 1 0.73805 -0.58757 -0.14087 0.12083 0.10550 A19 R6 A33 D25 D12 1 -0.08041 0.06663 -0.06505 -0.06272 -0.06043 RFO step: Lambda0=2.719126500D-09 Lambda=-2.22783976D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00191967 RMS(Int)= 0.00000209 Iteration 2 RMS(Cart)= 0.00000247 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05744 0.00000 0.00000 0.00000 0.00000 2.05744 R2 2.05820 0.00000 0.00000 0.00000 0.00000 2.05820 R3 2.05262 0.00002 0.00000 0.00010 0.00010 2.05273 R4 2.85412 -0.00001 0.00000 0.00002 0.00002 2.85414 R5 2.07102 0.00000 0.00000 -0.00001 -0.00001 2.07101 R6 2.93712 -0.00002 0.00000 -0.00010 -0.00010 2.93702 R7 2.67558 0.00000 0.00000 0.00009 0.00009 2.67567 R8 2.49664 -0.00001 0.00000 -0.00021 -0.00021 2.49644 R9 2.84530 0.00000 0.00000 -0.00002 -0.00002 2.84529 R10 2.58660 -0.00001 0.00000 -0.00002 -0.00002 2.58658 R11 2.39903 0.00002 0.00000 0.00015 0.00015 2.39918 R12 2.06156 0.00000 0.00000 0.00001 0.00001 2.06157 R13 2.06031 0.00000 0.00000 -0.00001 -0.00001 2.06030 R14 2.89165 0.00000 0.00000 -0.00002 -0.00002 2.89163 R15 2.05812 0.00000 0.00000 0.00001 0.00001 2.05813 R16 2.05793 0.00000 0.00000 0.00000 0.00000 2.05793 R17 2.06014 0.00000 0.00000 0.00000 0.00000 2.06014 R18 2.63158 -0.00001 0.00000 0.00012 0.00012 2.63171 R19 1.83033 0.00001 0.00000 0.00005 0.00005 1.83037 R20 2.68083 0.00000 0.00000 0.00000 0.00000 2.68083 A1 1.88994 0.00000 0.00000 0.00001 0.00001 1.88994 A2 1.90134 0.00001 0.00000 0.00010 0.00010 1.90145 A3 1.91725 0.00000 0.00000 0.00001 0.00001 1.91726 A4 1.90546 0.00001 0.00000 0.00015 0.00015 1.90561 A5 1.91286 0.00001 0.00000 0.00006 0.00006 1.91291 A6 1.93632 -0.00002 0.00000 -0.00032 -0.00032 1.93601 A7 1.94107 0.00001 0.00000 0.00029 0.00029 1.94136 A8 2.05344 -0.00002 0.00000 -0.00037 -0.00037 2.05307 A9 1.90592 0.00000 0.00000 -0.00010 -0.00010 1.90582 A10 1.82724 0.00001 0.00000 0.00021 0.00021 1.82745 A11 1.90386 0.00000 0.00000 0.00003 0.00003 1.90390 A12 1.82468 0.00000 0.00000 -0.00006 -0.00006 1.82462 A13 1.51065 0.00000 0.00000 0.00006 0.00006 1.51071 A14 2.05893 0.00001 0.00000 0.00020 0.00020 2.05914 A15 2.07328 -0.00002 0.00000 -0.00025 -0.00025 2.07303 A16 1.94740 0.00000 0.00000 0.00023 0.00023 1.94763 A17 1.95138 0.00000 0.00000 -0.00025 -0.00025 1.95113 A18 1.89093 0.00001 0.00000 0.00002 0.00002 1.89094 A19 2.35457 0.00000 0.00000 0.00006 0.00006 2.35464 A20 1.87447 0.00000 0.00000 0.00011 0.00011 1.87457 A21 1.88827 0.00000 0.00000 -0.00008 -0.00008 1.88819 A22 1.98999 -0.00001 0.00000 -0.00001 -0.00001 1.98998 A23 1.86986 0.00000 0.00000 -0.00001 -0.00001 1.86985 A24 1.91844 0.00000 0.00000 0.00002 0.00002 1.91846 A25 1.91853 0.00000 0.00000 -0.00002 -0.00002 1.91850 A26 1.93803 0.00000 0.00000 -0.00002 -0.00002 1.93801 A27 1.92300 0.00000 0.00000 -0.00001 -0.00001 1.92299 A28 1.94233 0.00000 0.00000 0.00003 0.00003 1.94236 A29 1.88898 0.00000 0.00000 -0.00002 -0.00002 1.88896 A30 1.89025 0.00000 0.00000 0.00001 0.00001 1.89025 A31 1.87935 0.00000 0.00000 0.00002 0.00002 1.87937 A32 1.83263 0.00000 0.00000 0.00009 0.00009 1.83272 A33 1.63103 -0.00001 0.00000 0.00000 0.00000 1.63103 A34 1.95542 -0.00006 0.00000 0.00006 0.00006 1.95548 A35 1.80649 0.00000 0.00000 0.00017 0.00017 1.80666 D1 -1.02568 0.00000 0.00000 0.00142 0.00142 -1.02426 D2 1.08095 0.00000 0.00000 0.00167 0.00167 1.08263 D3 -3.12766 -0.00001 0.00000 0.00127 0.00127 -3.12640 D4 1.04877 0.00000 0.00000 0.00147 0.00147 1.05024 D5 -3.12779 0.00000 0.00000 0.00172 0.00172 -3.12607 D6 -1.05322 0.00000 0.00000 0.00131 0.00131 -1.05190 D7 -3.12892 0.00000 0.00000 0.00149 0.00149 -3.12743 D8 -1.02229 0.00001 0.00000 0.00174 0.00174 -1.02055 D9 1.05228 0.00000 0.00000 0.00134 0.00134 1.05362 D10 2.59836 -0.00001 0.00000 -0.00008 -0.00008 2.59828 D11 -1.71863 -0.00001 0.00000 0.00025 0.00025 -1.71838 D12 0.62527 0.00000 0.00000 0.00022 0.00022 0.62549 D13 -1.51995 0.00000 0.00000 0.00022 0.00022 -1.51973 D14 0.44624 0.00000 0.00000 0.00056 0.00056 0.44680 D15 2.79014 0.00000 0.00000 0.00052 0.00052 2.79066 D16 0.48123 0.00000 0.00000 0.00032 0.00032 0.48156 D17 2.44743 0.00000 0.00000 0.00066 0.00066 2.44808 D18 -1.49185 0.00000 0.00000 0.00062 0.00062 -1.49123 D19 -2.93222 0.00002 0.00000 0.00066 0.00066 -2.93156 D20 1.22633 0.00000 0.00000 0.00035 0.00035 1.22668 D21 -0.72029 -0.00001 0.00000 0.00012 0.00012 -0.72017 D22 -0.14163 0.00001 0.00000 -0.00098 -0.00098 -0.14262 D23 -2.21471 -0.00001 0.00000 -0.00126 -0.00126 -2.21597 D24 1.94765 -0.00002 0.00000 -0.00127 -0.00127 1.94638 D25 -1.02598 -0.00001 0.00000 -0.00301 -0.00301 -1.02899 D26 -3.03900 -0.00001 0.00000 -0.00301 -0.00301 -3.04201 D27 1.10400 -0.00001 0.00000 -0.00291 -0.00291 1.10109 D28 0.68206 0.00000 0.00000 -0.00270 -0.00270 0.67936 D29 -1.33097 0.00000 0.00000 -0.00270 -0.00270 -1.33367 D30 2.81204 0.00000 0.00000 -0.00261 -0.00261 2.80944 D31 2.83756 0.00000 0.00000 -0.00285 -0.00285 2.83471 D32 0.82453 0.00000 0.00000 -0.00285 -0.00285 0.82168 D33 -1.31564 0.00000 0.00000 -0.00276 -0.00276 -1.31840 D34 0.77846 -0.00002 0.00000 -0.00070 -0.00070 0.77775 D35 -0.93885 -0.00001 0.00000 -0.00050 -0.00050 -0.93935 D36 -3.09195 -0.00001 0.00000 -0.00064 -0.00064 -3.09259 D37 -0.26883 -0.00001 0.00000 0.00109 0.00109 -0.26774 D38 0.99255 0.00000 0.00000 -0.00019 -0.00019 0.99235 D39 3.08520 0.00000 0.00000 -0.00023 -0.00023 3.08497 D40 -1.11460 0.00000 0.00000 -0.00020 -0.00020 -1.11480 D41 3.09814 0.00000 0.00000 -0.00004 -0.00004 3.09809 D42 -1.09239 0.00000 0.00000 -0.00009 -0.00009 -1.09247 D43 0.99099 0.00000 0.00000 -0.00005 -0.00005 0.99094 D44 -1.13100 0.00000 0.00000 -0.00006 -0.00006 -1.13106 D45 0.96166 0.00000 0.00000 -0.00010 -0.00010 0.96156 D46 3.04504 0.00000 0.00000 -0.00007 -0.00007 3.04497 D47 0.56314 0.00000 0.00000 -0.00052 -0.00052 0.56262 D48 0.95846 -0.00002 0.00000 -0.00333 -0.00333 0.95513 Item Value Threshold Converged? Maximum Force 0.000059 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.008037 0.001800 NO RMS Displacement 0.001919 0.001200 NO Predicted change in Energy=-1.100325D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.422272 1.452819 -1.405038 2 1 0 -0.599527 1.674577 -1.708557 3 1 0 1.008166 2.367621 -1.483265 4 1 0 0.835445 0.705795 -2.076749 5 6 0 0.437921 0.961656 0.023129 6 1 0 0.008846 1.705978 0.703530 7 6 0 -0.328372 -0.352391 0.341920 8 1 0 0.579154 -0.560423 1.279104 9 6 0 -1.711730 -0.239592 0.925538 10 1 0 -1.627368 0.317485 1.859716 11 1 0 -2.056694 -1.242187 1.179460 12 6 0 -2.723735 0.441667 0.001856 13 1 0 -2.790055 -0.075245 -0.954480 14 1 0 -3.711733 0.438803 0.459889 15 1 0 -2.449949 1.479638 -0.188262 16 8 0 1.774029 0.696813 0.409729 17 8 0 1.670388 -0.002120 1.609812 18 1 0 1.511397 -1.724396 -0.371566 19 8 0 -0.334658 -1.354286 -0.590640 20 8 0 0.951977 -1.571476 -1.147347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088749 0.000000 3 H 1.089153 1.765147 0.000000 4 H 1.086256 1.770098 1.773055 0.000000 5 C 1.510346 2.140862 2.138023 2.152435 0.000000 6 H 2.163577 2.487824 2.493689 3.068156 1.095932 7 C 2.621852 2.895960 3.537810 2.885167 1.554204 8 H 3.358924 3.912881 4.048232 3.595935 1.978420 9 C 3.584662 3.440857 4.471881 4.049146 2.622658 10 H 4.018535 3.953572 4.724894 4.659613 2.837856 11 H 4.481959 4.355628 5.432696 4.770954 3.523794 12 C 3.591537 2.992966 4.454433 4.130148 3.204202 13 H 3.585669 2.903261 4.546833 3.874759 3.528556 14 H 4.647169 3.989377 5.456522 5.213698 4.205206 15 H 3.119441 2.402782 3.797908 3.867690 2.941561 16 O 2.385827 3.328202 2.638479 2.657743 1.415905 17 O 3.572669 4.356077 3.952384 3.845648 2.228319 18 H 3.514108 4.218598 4.270096 3.044732 2.919420 19 O 3.019275 3.239430 4.056174 2.796711 2.517375 20 O 3.081129 3.641289 3.953794 2.462384 2.837433 6 7 8 9 10 6 H 0.000000 7 C 2.116922 0.000000 8 H 2.406888 1.321058 0.000000 9 C 2.606704 1.505660 2.340104 0.000000 10 H 2.437596 2.107090 2.444703 1.090935 0.000000 11 H 3.631066 2.116674 2.724413 1.090263 1.754891 12 C 3.091574 2.546358 3.680302 1.530182 2.160807 13 H 3.708854 2.795952 4.071347 2.173537 3.070143 14 H 3.937994 3.476642 4.481214 2.162652 2.513724 15 H 2.625298 2.852808 3.935794 2.177446 2.494284 16 O 2.054411 2.350641 1.940150 3.646015 3.716968 17 O 2.549444 2.392755 1.269591 3.458806 3.322618 18 H 3.896275 2.403375 2.224550 3.778316 4.358870 19 O 3.340372 1.368760 2.227378 2.331881 3.235763 20 O 3.880328 2.311575 2.654974 3.628512 4.389034 11 12 13 14 15 11 H 0.000000 12 C 2.160338 0.000000 13 H 2.540329 1.089116 0.000000 14 H 2.466305 1.089010 1.764703 0.000000 15 H 3.071424 1.090178 1.766472 1.759414 0.000000 16 O 4.361954 4.523422 4.825764 5.492055 4.337326 17 O 3.951469 4.700084 5.145531 5.521228 4.733482 18 H 3.920393 4.771543 4.643488 5.714178 5.098205 19 O 2.472091 3.046997 2.792365 3.965277 3.559142 20 O 3.817665 4.345604 4.034688 5.326783 4.669287 16 17 18 19 20 16 O 0.000000 17 O 1.392640 0.000000 18 H 2.557665 2.630090 0.000000 19 O 3.107138 3.269641 1.895493 0.000000 20 O 2.871479 3.252833 0.968592 1.418634 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.414031 -1.170867 -1.643559 2 1 0 0.609875 -1.332895 -1.976331 3 1 0 -0.996468 -2.058915 -1.885209 4 1 0 -0.826685 -0.317917 -2.174734 5 6 0 -0.437804 -0.939935 -0.151162 6 1 0 -0.009297 -1.791721 0.389123 7 6 0 0.322588 0.299001 0.398741 8 1 0 -0.589867 0.335796 1.353343 9 6 0 1.703665 0.088313 0.960212 10 1 0 1.616962 -0.625336 1.780778 11 1 0 2.044083 1.031103 1.389089 12 6 0 2.722139 -0.416377 -0.064218 13 1 0 2.791036 0.261611 -0.913782 14 1 0 3.708038 -0.492025 0.392095 15 1 0 2.452728 -1.405086 -0.436188 16 8 0 -1.776536 -0.750982 0.269409 17 8 0 -1.680691 -0.274933 1.574644 18 1 0 -1.518564 1.770864 -0.070289 19 8 0 0.329705 1.449979 -0.342004 20 8 0 -0.955125 1.758901 -0.858048 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9413420 1.2677100 1.1959867 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 520.6608829067 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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 = 520.6479066311 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.46D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-16ooh-avtz-14-ts040.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000470 -0.000052 -0.000391 Ang= 0.07 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7593 S= 0.5047 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) = -497.812858499 A.U. after 12 cycles NFock= 12 Conv=0.90D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7593 S= 0.5047 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7593, after 0.7500 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 0.000004149 -0.000011313 -0.000002657 2 1 0.000001810 -0.000003175 -0.000002119 3 1 0.000000989 -0.000003233 -0.000002556 4 1 -0.000008017 0.000040141 0.000002120 5 6 0.000011496 -0.000003274 0.000005345 6 1 -0.000001153 0.000000754 -0.000002641 7 6 -0.000005595 0.000000587 -0.000007913 8 1 0.000005269 -0.000010241 0.000001061 9 6 0.000000619 0.000000819 0.000004806 10 1 -0.000000250 0.000010896 -0.000004647 11 1 0.000002117 0.000003959 0.000010052 12 6 -0.000001324 -0.000003500 -0.000003191 13 1 -0.000000036 0.000000316 0.000000120 14 1 0.000000025 0.000002055 -0.000000817 15 1 -0.000000337 0.000000431 -0.000001326 16 8 0.000001924 0.000009390 0.000007032 17 8 -0.000007345 0.000008350 -0.000004221 18 1 -0.000007474 -0.000027683 -0.000012152 19 8 -0.000004555 0.000001453 0.000000470 20 8 0.000007688 -0.000016733 0.000013235 ------------------------------------------------------------------- Cartesian Forces: Max 0.000040141 RMS 0.000008547 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000094751 RMS 0.000017664 Search for a saddle point. Step number 15 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 6 7 8 10 11 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08626 0.00004 0.00200 0.00288 0.00699 Eigenvalues --- 0.00907 0.01256 0.01985 0.02554 0.03220 Eigenvalues --- 0.03299 0.03616 0.03881 0.04378 0.04461 Eigenvalues --- 0.04562 0.04590 0.04961 0.05965 0.07186 Eigenvalues --- 0.07266 0.09744 0.10781 0.11316 0.11944 Eigenvalues --- 0.12284 0.13477 0.14172 0.14962 0.15362 Eigenvalues --- 0.15829 0.16929 0.18588 0.20036 0.20868 Eigenvalues --- 0.23739 0.25467 0.26937 0.27598 0.29272 Eigenvalues --- 0.29830 0.30397 0.32440 0.32513 0.32742 Eigenvalues --- 0.32913 0.33069 0.33192 0.33329 0.33638 Eigenvalues --- 0.33758 0.34438 0.44164 0.46177 Eigenvectors required to have negative eigenvalues: R11 R8 R18 D34 A13 1 0.73941 -0.58821 -0.14032 0.11377 0.10566 A19 R6 A33 D25 D12 1 -0.08068 0.06616 -0.06566 -0.06208 -0.05537 RFO step: Lambda0=3.143383540D-10 Lambda=-6.27460266D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01025744 RMS(Int)= 0.00005595 Iteration 2 RMS(Cart)= 0.00006697 RMS(Int)= 0.00000041 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05744 0.00000 0.00000 0.00004 0.00004 2.05748 R2 2.05820 0.00000 0.00000 -0.00007 -0.00007 2.05813 R3 2.05273 -0.00003 0.00000 0.00013 0.00013 2.05286 R4 2.85414 0.00001 0.00000 -0.00006 -0.00006 2.85409 R5 2.07101 0.00000 0.00000 -0.00007 -0.00007 2.07094 R6 2.93702 0.00003 0.00000 -0.00017 -0.00017 2.93685 R7 2.67567 0.00000 0.00000 0.00012 0.00012 2.67579 R8 2.49644 0.00000 0.00000 0.00012 0.00012 2.49655 R9 2.84529 0.00000 0.00000 -0.00026 -0.00026 2.84503 R10 2.58658 0.00003 0.00000 -0.00035 -0.00035 2.58623 R11 2.39918 0.00000 0.00000 0.00024 0.00024 2.39942 R12 2.06157 0.00000 0.00000 -0.00005 -0.00005 2.06152 R13 2.06030 0.00000 0.00000 0.00004 0.00004 2.06034 R14 2.89163 0.00000 0.00000 -0.00005 -0.00005 2.89157 R15 2.05813 0.00000 0.00000 -0.00009 -0.00009 2.05804 R16 2.05793 0.00000 0.00000 0.00000 0.00000 2.05793 R17 2.06014 0.00000 0.00000 0.00006 0.00006 2.06019 R18 2.63171 0.00000 0.00000 0.00044 0.00044 2.63215 R19 1.83037 -0.00001 0.00000 0.00014 0.00014 1.83051 R20 2.68083 0.00001 0.00000 0.00029 0.00029 2.68112 A1 1.88994 0.00000 0.00000 0.00025 0.00025 1.89019 A2 1.90145 -0.00001 0.00000 -0.00050 -0.00050 1.90095 A3 1.91726 0.00000 0.00000 -0.00018 -0.00018 1.91708 A4 1.90561 -0.00002 0.00000 0.00073 0.00074 1.90634 A5 1.91291 -0.00001 0.00000 0.00083 0.00083 1.91374 A6 1.93601 0.00004 0.00000 -0.00110 -0.00110 1.93491 A7 1.94136 -0.00002 0.00000 0.00012 0.00012 1.94148 A8 2.05307 0.00004 0.00000 -0.00041 -0.00041 2.05266 A9 1.90582 -0.00001 0.00000 -0.00001 -0.00001 1.90581 A10 1.82745 -0.00001 0.00000 0.00040 0.00040 1.82784 A11 1.90390 0.00000 0.00000 0.00021 0.00021 1.90410 A12 1.82462 0.00000 0.00000 -0.00027 -0.00028 1.82435 A13 1.51071 0.00000 0.00000 0.00062 0.00062 1.51133 A14 2.05914 -0.00003 0.00000 0.00045 0.00045 2.05958 A15 2.07303 0.00005 0.00000 -0.00060 -0.00060 2.07243 A16 1.94763 0.00001 0.00000 -0.00119 -0.00119 1.94644 A17 1.95113 0.00000 0.00000 -0.00028 -0.00028 1.95084 A18 1.89094 -0.00002 0.00000 0.00071 0.00071 1.89165 A19 2.35464 0.00000 0.00000 -0.00045 -0.00045 2.35419 A20 1.87457 0.00000 0.00000 -0.00061 -0.00061 1.87396 A21 1.88819 0.00000 0.00000 0.00040 0.00040 1.88859 A22 1.98998 0.00000 0.00000 -0.00010 -0.00010 1.98988 A23 1.86985 0.00000 0.00000 0.00002 0.00002 1.86987 A24 1.91846 0.00000 0.00000 -0.00027 -0.00027 1.91819 A25 1.91850 0.00000 0.00000 0.00056 0.00056 1.91906 A26 1.93801 0.00000 0.00000 0.00021 0.00021 1.93822 A27 1.92299 0.00000 0.00000 0.00003 0.00003 1.92302 A28 1.94236 0.00000 0.00000 -0.00045 -0.00045 1.94191 A29 1.88896 0.00000 0.00000 0.00027 0.00027 1.88923 A30 1.89025 0.00000 0.00000 -0.00001 -0.00001 1.89025 A31 1.87937 0.00000 0.00000 -0.00004 -0.00004 1.87932 A32 1.83272 0.00000 0.00000 -0.00002 -0.00002 1.83270 A33 1.63103 0.00002 0.00000 -0.00045 -0.00045 1.63058 A34 1.95548 0.00009 0.00000 -0.00012 -0.00012 1.95536 A35 1.80666 0.00001 0.00000 0.00034 0.00034 1.80700 D1 -1.02426 0.00000 0.00000 -0.01979 -0.01979 -1.04405 D2 1.08263 -0.00001 0.00000 -0.01946 -0.01946 1.06316 D3 -3.12640 0.00001 0.00000 -0.02012 -0.02012 3.13667 D4 1.05024 0.00000 0.00000 -0.01909 -0.01909 1.03115 D5 -3.12607 -0.00001 0.00000 -0.01877 -0.01877 3.13835 D6 -1.05190 0.00000 0.00000 -0.01942 -0.01942 -1.07132 D7 -3.12743 -0.00001 0.00000 -0.01834 -0.01834 3.13742 D8 -1.02055 -0.00001 0.00000 -0.01801 -0.01801 -1.03856 D9 1.05362 0.00000 0.00000 -0.01866 -0.01866 1.03495 D10 2.59828 0.00002 0.00000 -0.00167 -0.00167 2.59661 D11 -1.71838 0.00002 0.00000 -0.00262 -0.00262 -1.72100 D12 0.62549 0.00001 0.00000 -0.00160 -0.00160 0.62389 D13 -1.51973 0.00000 0.00000 -0.00148 -0.00148 -1.52121 D14 0.44680 0.00001 0.00000 -0.00242 -0.00242 0.44437 D15 2.79066 -0.00001 0.00000 -0.00140 -0.00140 2.78926 D16 0.48156 0.00000 0.00000 -0.00119 -0.00120 0.48036 D17 2.44808 0.00000 0.00000 -0.00214 -0.00214 2.44594 D18 -1.49123 -0.00001 0.00000 -0.00112 -0.00112 -1.49236 D19 -2.93156 -0.00003 0.00000 0.00025 0.00025 -2.93130 D20 1.22668 0.00000 0.00000 -0.00001 -0.00001 1.22667 D21 -0.72017 0.00001 0.00000 -0.00042 -0.00042 -0.72059 D22 -0.14262 -0.00002 0.00000 0.00361 0.00361 -0.13901 D23 -2.21597 0.00002 0.00000 0.00304 0.00304 -2.21293 D24 1.94638 0.00004 0.00000 0.00317 0.00317 1.94955 D25 -1.02899 0.00002 0.00000 0.01613 0.01614 -1.01285 D26 -3.04201 0.00002 0.00000 0.01622 0.01622 -3.02579 D27 1.10109 0.00002 0.00000 0.01528 0.01528 1.11637 D28 0.67936 0.00001 0.00000 0.01641 0.01641 0.69576 D29 -1.33367 0.00000 0.00000 0.01649 0.01649 -1.31718 D30 2.80944 0.00001 0.00000 0.01555 0.01555 2.82499 D31 2.83471 0.00000 0.00000 0.01575 0.01575 2.85046 D32 0.82168 0.00000 0.00000 0.01584 0.01584 0.83752 D33 -1.31840 0.00000 0.00000 0.01490 0.01490 -1.30350 D34 0.77775 0.00004 0.00000 -0.00030 -0.00030 0.77746 D35 -0.93935 0.00002 0.00000 -0.00060 -0.00060 -0.93995 D36 -3.09259 0.00002 0.00000 0.00060 0.00060 -3.09200 D37 -0.26774 0.00002 0.00000 -0.00402 -0.00402 -0.27176 D38 0.99235 0.00000 0.00000 0.00471 0.00471 0.99706 D39 3.08497 0.00000 0.00000 0.00520 0.00520 3.09017 D40 -1.11480 0.00000 0.00000 0.00487 0.00487 -1.10993 D41 3.09809 0.00000 0.00000 0.00365 0.00365 3.10174 D42 -1.09247 0.00000 0.00000 0.00414 0.00414 -1.08834 D43 0.99094 0.00000 0.00000 0.00381 0.00381 0.99475 D44 -1.13106 0.00000 0.00000 0.00384 0.00384 -1.12722 D45 0.96156 0.00000 0.00000 0.00433 0.00433 0.96589 D46 3.04497 0.00000 0.00000 0.00401 0.00401 3.04898 D47 0.56262 -0.00001 0.00000 0.00196 0.00196 0.56458 D48 0.95513 0.00005 0.00000 -0.01105 -0.01105 0.94408 Item Value Threshold Converged? Maximum Force 0.000095 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.036561 0.001800 NO RMS Displacement 0.010259 0.001200 NO Predicted change in Energy=-3.135729D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.427589 1.455116 -1.402092 2 1 0 -0.595511 1.662444 -1.711456 3 1 0 1.000864 2.378204 -1.475801 4 1 0 0.854792 0.714263 -2.071974 5 6 0 0.441452 0.961267 0.025136 6 1 0 0.015508 1.705950 0.707046 7 6 0 -0.329847 -0.350474 0.340895 8 1 0 0.577622 -0.565805 1.276571 9 6 0 -1.711443 -0.234398 0.927684 10 1 0 -1.624713 0.333305 1.855192 11 1 0 -2.053561 -1.234741 1.194130 12 6 0 -2.727631 0.435224 0.000140 13 1 0 -2.799495 -0.094326 -0.948795 14 1 0 -3.713154 0.439906 0.463455 15 1 0 -2.453470 1.470211 -0.205261 16 8 0 1.776555 0.689907 0.410919 17 8 0 1.670126 -0.011191 1.609763 18 1 0 1.506485 -1.716338 -0.378850 19 8 0 -0.340893 -1.348951 -0.595007 20 8 0 0.944497 -1.568835 -1.153916 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088772 0.000000 3 H 1.089114 1.765293 0.000000 4 H 1.086328 1.769858 1.773544 0.000000 5 C 1.510317 2.140723 2.138566 2.151681 0.000000 6 H 2.163605 2.494873 2.487503 3.067701 1.095893 7 C 2.621425 2.886965 3.537918 2.891189 1.554115 8 H 3.358849 3.907639 4.052392 3.595574 1.979036 9 C 3.585773 3.436332 4.467554 4.059984 2.622816 10 H 4.010024 3.942949 4.708586 4.660012 2.830632 11 H 4.486847 4.354541 5.432441 4.787961 3.523363 12 C 3.600256 2.996927 4.455923 4.147925 3.212543 13 H 3.608368 2.919836 4.564414 3.907578 3.544934 14 H 4.653672 3.993061 5.453410 5.231616 4.210070 15 H 3.119796 2.399498 3.790929 3.873070 2.948335 16 O 2.385846 3.328213 2.647972 2.648584 1.415968 17 O 3.572846 4.354844 3.959524 3.840084 2.228533 18 H 3.502736 4.196474 4.268985 3.033018 2.909823 19 O 3.017406 3.221768 4.058053 2.804986 2.516694 20 O 3.077835 3.622657 3.960544 2.462401 2.836307 6 7 8 9 10 6 H 0.000000 7 C 2.117125 0.000000 8 H 2.408568 1.321119 0.000000 9 C 2.606912 1.505524 2.339096 0.000000 10 H 2.427492 2.106496 2.448159 1.090908 0.000000 11 H 3.628493 2.116867 2.716136 1.090286 1.754902 12 C 3.104718 2.546135 3.681852 1.530154 2.160563 13 H 3.729215 2.797869 4.071789 2.173626 3.070069 14 H 3.945266 3.476563 4.481448 2.162647 2.511948 15 H 2.642674 2.850080 3.940648 2.177122 2.494967 16 O 2.054585 2.350368 1.940002 3.645205 3.712373 17 O 2.549751 2.392704 1.269716 3.456886 3.321878 18 H 3.887703 2.399110 2.219668 3.776007 4.358483 19 O 3.339878 1.368573 2.227059 2.332214 3.237539 20 O 3.879486 2.311453 2.654794 3.628746 4.390183 11 12 13 14 15 11 H 0.000000 12 C 2.160733 0.000000 13 H 2.539506 1.089066 0.000000 14 H 2.468315 1.089007 1.764830 0.000000 15 H 3.071643 1.090208 1.766453 1.759407 0.000000 16 O 4.357462 4.530044 4.837776 5.495650 4.345303 17 O 3.941531 4.704300 5.150791 5.522428 4.742669 18 H 3.921750 4.764514 4.636510 5.709947 5.085811 19 O 2.479373 3.038750 2.782800 3.961376 3.544370 20 O 3.822733 4.339657 4.029110 5.323969 4.656386 16 17 18 19 20 16 O 0.000000 17 O 1.392873 0.000000 18 H 2.546898 2.624669 0.000000 19 O 3.106834 3.270292 1.895917 0.000000 20 O 2.871053 3.254338 0.968666 1.418786 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.422408 -1.151531 -1.656111 2 1 0 0.602504 -1.295831 -1.993980 3 1 0 -0.993962 -2.044117 -1.906682 4 1 0 -0.847391 -0.297173 -2.175312 5 6 0 -0.444021 -0.937677 -0.161167 6 1 0 -0.020352 -1.798079 0.369108 7 6 0 0.323793 0.290631 0.401855 8 1 0 -0.588586 0.323922 1.356743 9 6 0 1.702651 0.065939 0.962984 10 1 0 1.612186 -0.667596 1.765370 11 1 0 2.041989 0.997661 1.416270 12 6 0 2.724373 -0.414868 -0.069624 13 1 0 2.800134 0.285269 -0.900367 14 1 0 3.707608 -0.506946 0.389405 15 1 0 2.452741 -1.392162 -0.469206 16 8 0 -1.781404 -0.745176 0.262292 17 8 0 -1.681905 -0.284417 1.572977 18 1 0 -1.510969 1.767390 -0.054830 19 8 0 0.337986 1.448657 -0.327366 20 8 0 -0.944956 1.770023 -0.840920 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9439109 1.2662235 1.1959622 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 520.6807432903 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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 = 520.6677750408 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.46D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-16ooh-avtz-14-ts040.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 -0.005669 -0.000001 0.001720 Ang= -0.68 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7593 S= 0.5047 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) = -497.812851943 A.U. after 14 cycles NFock= 14 Conv=0.64D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7593 S= 0.5047 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7593, after 0.7500 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 0.000016085 -0.000030288 -0.000023488 2 1 0.000012993 0.000040193 -0.000002251 3 1 0.000034765 -0.000030981 -0.000019522 4 1 -0.000073297 0.000120039 -0.000000054 5 6 0.000016781 0.000001812 0.000001311 6 1 -0.000019602 -0.000022321 -0.000000506 7 6 0.000020632 -0.000106654 -0.000049296 8 1 -0.000022040 0.000119792 0.000090698 9 6 -0.000004463 0.000040537 0.000009244 10 1 0.000010570 -0.000055708 0.000033644 11 1 -0.000037373 0.000002924 -0.000046163 12 6 0.000013485 0.000051972 0.000016834 13 1 0.000003510 0.000002479 -0.000002819 14 1 -0.000004025 -0.000017864 -0.000009863 15 1 -0.000021651 -0.000003532 0.000001704 16 8 0.000013425 0.000089986 0.000099928 17 8 0.000011212 -0.000000809 -0.000135598 18 1 -0.000029659 -0.000106960 -0.000061340 19 8 0.000081478 -0.000035518 0.000016956 20 8 -0.000022826 -0.000059098 0.000080580 ------------------------------------------------------------------- Cartesian Forces: Max 0.000135598 RMS 0.000049934 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000404654 RMS 0.000070592 Search for a saddle point. Step number 16 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 6 7 8 10 11 12 13 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08714 0.00119 0.00240 0.00307 0.00484 Eigenvalues --- 0.00845 0.01169 0.01932 0.02555 0.03218 Eigenvalues --- 0.03298 0.03619 0.03868 0.04377 0.04461 Eigenvalues --- 0.04557 0.04587 0.04964 0.05964 0.07186 Eigenvalues --- 0.07264 0.09745 0.10772 0.11310 0.11944 Eigenvalues --- 0.12282 0.13487 0.14165 0.14966 0.15362 Eigenvalues --- 0.15830 0.16934 0.18580 0.20031 0.20899 Eigenvalues --- 0.23731 0.25470 0.26942 0.27599 0.29284 Eigenvalues --- 0.29841 0.30398 0.32437 0.32513 0.32734 Eigenvalues --- 0.32912 0.33069 0.33192 0.33322 0.33640 Eigenvalues --- 0.33760 0.34443 0.44221 0.46184 Eigenvectors required to have negative eigenvalues: R11 R8 R18 D34 A13 1 0.73840 -0.58727 -0.14182 0.11750 0.10524 A19 R6 A33 D25 D12 1 -0.08055 0.06589 -0.06526 -0.06051 -0.05865 RFO step: Lambda0=5.190092599D-09 Lambda=-1.28561973D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00861369 RMS(Int)= 0.00004016 Iteration 2 RMS(Cart)= 0.00004495 RMS(Int)= 0.00000021 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05748 0.00000 0.00000 -0.00003 -0.00003 2.05745 R2 2.05813 -0.00001 0.00000 0.00007 0.00007 2.05820 R3 2.05286 -0.00011 0.00000 -0.00023 -0.00023 2.05263 R4 2.85409 0.00008 0.00000 0.00005 0.00005 2.85414 R5 2.07094 -0.00001 0.00000 0.00009 0.00009 2.07102 R6 2.93685 0.00015 0.00000 0.00028 0.00028 2.93713 R7 2.67579 -0.00001 0.00000 -0.00024 -0.00024 2.67555 R8 2.49655 0.00000 0.00000 0.00044 0.00044 2.49699 R9 2.84503 0.00004 0.00000 0.00026 0.00026 2.84529 R10 2.58623 0.00012 0.00000 0.00044 0.00044 2.58667 R11 2.39942 0.00000 0.00000 -0.00085 -0.00085 2.39857 R12 2.06152 0.00000 0.00000 0.00004 0.00004 2.06156 R13 2.06034 0.00000 0.00000 -0.00003 -0.00003 2.06031 R14 2.89157 0.00002 0.00000 0.00008 0.00008 2.89165 R15 2.05804 0.00000 0.00000 0.00008 0.00008 2.05812 R16 2.05793 0.00000 0.00000 0.00001 0.00001 2.05793 R17 2.06019 -0.00001 0.00000 -0.00005 -0.00005 2.06014 R18 2.63215 -0.00007 0.00000 -0.00072 -0.00072 2.63143 R19 1.83051 -0.00005 0.00000 -0.00022 -0.00022 1.83029 R20 2.68112 -0.00003 0.00000 -0.00034 -0.00034 2.68078 A1 1.89019 -0.00001 0.00000 -0.00026 -0.00026 1.88993 A2 1.90095 -0.00005 0.00000 0.00037 0.00037 1.90131 A3 1.91708 0.00001 0.00000 0.00017 0.00017 1.91724 A4 1.90634 -0.00006 0.00000 -0.00083 -0.00083 1.90552 A5 1.91374 -0.00001 0.00000 -0.00079 -0.00079 1.91295 A6 1.93491 0.00012 0.00000 0.00131 0.00131 1.93622 A7 1.94148 -0.00005 0.00000 -0.00041 -0.00041 1.94107 A8 2.05266 0.00011 0.00000 0.00071 0.00071 2.05337 A9 1.90581 -0.00003 0.00000 0.00012 0.00012 1.90593 A10 1.82784 -0.00005 0.00000 -0.00066 -0.00066 1.82719 A11 1.90410 0.00000 0.00000 -0.00024 -0.00024 1.90387 A12 1.82435 0.00001 0.00000 0.00045 0.00045 1.82480 A13 1.51133 -0.00003 0.00000 -0.00076 -0.00076 1.51056 A14 2.05958 -0.00009 0.00000 -0.00068 -0.00068 2.05891 A15 2.07243 0.00020 0.00000 0.00091 0.00091 2.07333 A16 1.94644 0.00003 0.00000 0.00081 0.00081 1.94725 A17 1.95084 0.00002 0.00000 0.00075 0.00075 1.95159 A18 1.89165 -0.00011 0.00000 -0.00073 -0.00073 1.89092 A19 2.35419 -0.00002 0.00000 0.00046 0.00046 2.35464 A20 1.87396 0.00000 0.00000 0.00054 0.00053 1.87450 A21 1.88859 0.00000 0.00000 -0.00029 -0.00029 1.88830 A22 1.98988 0.00002 0.00000 0.00007 0.00007 1.98994 A23 1.86987 0.00000 0.00000 -0.00002 -0.00002 1.86985 A24 1.91819 0.00001 0.00000 0.00027 0.00027 1.91846 A25 1.91906 -0.00002 0.00000 -0.00056 -0.00056 1.91850 A26 1.93822 -0.00001 0.00000 -0.00021 -0.00021 1.93802 A27 1.92302 0.00000 0.00000 -0.00001 -0.00001 1.92301 A28 1.94191 0.00003 0.00000 0.00042 0.00042 1.94233 A29 1.88923 0.00000 0.00000 -0.00025 -0.00025 1.88898 A30 1.89025 -0.00001 0.00000 -0.00001 -0.00001 1.89023 A31 1.87932 -0.00001 0.00000 0.00005 0.00005 1.87937 A32 1.83270 -0.00001 0.00000 -0.00007 -0.00007 1.83263 A33 1.63058 0.00009 0.00000 0.00049 0.00049 1.63107 A34 1.95536 0.00040 0.00000 -0.00022 -0.00022 1.95514 A35 1.80700 0.00005 0.00000 -0.00069 -0.00069 1.80631 D1 -1.04405 0.00003 0.00000 0.01688 0.01688 -1.02716 D2 1.06316 0.00001 0.00000 0.01618 0.01618 1.07934 D3 3.13667 0.00007 0.00000 0.01736 0.01736 -3.12916 D4 1.03115 0.00001 0.00000 0.01618 0.01618 1.04733 D5 3.13835 -0.00001 0.00000 0.01548 0.01548 -3.12935 D6 -1.07132 0.00005 0.00000 0.01666 0.01666 -1.05466 D7 3.13742 0.00001 0.00000 0.01547 0.01547 -3.13030 D8 -1.03856 -0.00001 0.00000 0.01477 0.01477 -1.02379 D9 1.03495 0.00005 0.00000 0.01595 0.01595 1.05090 D10 2.59661 0.00005 0.00000 0.00126 0.00126 2.59787 D11 -1.72100 0.00006 0.00000 0.00165 0.00165 -1.71935 D12 0.62389 0.00002 0.00000 0.00068 0.00068 0.62457 D13 -1.52121 0.00003 0.00000 0.00066 0.00066 -1.52054 D14 0.44437 0.00003 0.00000 0.00106 0.00106 0.44543 D15 2.78926 -0.00001 0.00000 0.00009 0.00009 2.78935 D16 0.48036 0.00001 0.00000 0.00032 0.00032 0.48068 D17 2.44594 0.00002 0.00000 0.00071 0.00071 2.44665 D18 -1.49236 -0.00002 0.00000 -0.00026 -0.00026 -1.49262 D19 -2.93130 -0.00008 0.00000 -0.00067 -0.00067 -2.93197 D20 1.22667 -0.00001 0.00000 -0.00009 -0.00009 1.22658 D21 -0.72059 0.00004 0.00000 0.00054 0.00054 -0.72005 D22 -0.13901 -0.00008 0.00000 -0.00164 -0.00164 -0.14065 D23 -2.21293 0.00002 0.00000 -0.00071 -0.00071 -2.21364 D24 1.94955 0.00012 0.00000 -0.00086 -0.00086 1.94869 D25 -1.01285 0.00001 0.00000 -0.01254 -0.01254 -1.02539 D26 -3.02579 0.00001 0.00000 -0.01265 -0.01265 -3.03845 D27 1.11637 0.00003 0.00000 -0.01177 -0.01177 1.10461 D28 0.69576 -0.00005 0.00000 -0.01332 -0.01332 0.68244 D29 -1.31718 -0.00005 0.00000 -0.01344 -0.01344 -1.33061 D30 2.82499 -0.00003 0.00000 -0.01255 -0.01255 2.81244 D31 2.85046 -0.00008 0.00000 -0.01236 -0.01236 2.83810 D32 0.83752 -0.00008 0.00000 -0.01247 -0.01247 0.82505 D33 -1.30350 -0.00006 0.00000 -0.01158 -0.01158 -1.31508 D34 0.77746 0.00016 0.00000 0.00116 0.00116 0.77861 D35 -0.93995 0.00009 0.00000 0.00121 0.00121 -0.93874 D36 -3.09200 0.00011 0.00000 0.00021 0.00021 -3.09179 D37 -0.27176 0.00011 0.00000 0.00204 0.00204 -0.26972 D38 0.99706 -0.00001 0.00000 -0.00396 -0.00396 0.99309 D39 3.09017 -0.00002 0.00000 -0.00442 -0.00442 3.08575 D40 -1.10993 -0.00001 0.00000 -0.00409 -0.00409 -1.11403 D41 3.10174 0.00001 0.00000 -0.00303 -0.00303 3.09871 D42 -1.08834 -0.00001 0.00000 -0.00348 -0.00348 -1.09182 D43 0.99475 0.00000 0.00000 -0.00316 -0.00316 0.99159 D44 -1.12722 0.00000 0.00000 -0.00322 -0.00322 -1.13044 D45 0.96589 -0.00002 0.00000 -0.00367 -0.00367 0.96222 D46 3.04898 -0.00001 0.00000 -0.00335 -0.00335 3.04563 D47 0.56458 -0.00005 0.00000 -0.00124 -0.00124 0.56334 D48 0.94408 0.00020 0.00000 0.01844 0.01844 0.96252 Item Value Threshold Converged? Maximum Force 0.000405 0.000450 YES RMS Force 0.000071 0.000300 YES Maximum Displacement 0.029443 0.001800 NO RMS Displacement 0.008610 0.001200 NO Predicted change in Energy=-6.452898D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.423526 1.454410 -1.404465 2 1 0 -0.598457 1.673603 -1.709245 3 1 0 1.007015 2.370870 -1.481210 4 1 0 0.839592 0.709188 -2.076312 5 6 0 0.438508 0.962209 0.023349 6 1 0 0.009076 1.706244 0.703849 7 6 0 -0.328285 -0.351798 0.341386 8 1 0 0.579602 -0.560717 1.278435 9 6 0 -1.711189 -0.238499 0.925986 10 1 0 -1.626270 0.320912 1.858709 11 1 0 -2.055375 -1.240664 1.182683 12 6 0 -2.724433 0.439944 0.001566 13 1 0 -2.791814 -0.079705 -0.953201 14 1 0 -3.711879 0.438263 0.460796 15 1 0 -2.451014 1.477403 -0.191862 16 8 0 1.774343 0.697220 0.410563 17 8 0 1.669927 -0.002019 1.610231 18 1 0 1.508147 -1.731919 -0.373053 19 8 0 -0.335864 -1.353092 -0.591879 20 8 0 0.950618 -1.571114 -1.148548 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088755 0.000000 3 H 1.089150 1.765141 0.000000 4 H 1.086207 1.769977 1.772954 0.000000 5 C 1.510344 2.140855 2.138042 2.152549 0.000000 6 H 2.163372 2.488611 2.492407 3.068090 1.095938 7 C 2.622137 2.894880 3.538051 2.887021 1.554263 8 H 3.359025 3.912319 4.048768 3.596468 1.978497 9 C 3.585241 3.440748 4.471245 4.051961 2.622528 10 H 4.016813 3.951768 4.721396 4.660003 2.836039 11 H 4.483492 4.356467 5.433022 4.775332 3.523656 12 C 3.593844 2.994756 4.455425 4.134289 3.205844 13 H 3.591039 2.908007 4.551397 3.882118 3.531886 14 H 4.649014 3.991057 5.456585 5.217873 4.206138 15 H 3.119922 2.402688 3.797192 3.869030 2.942971 16 O 2.385869 3.328226 2.639830 2.656775 1.415842 17 O 3.572547 4.355708 3.953107 3.845240 2.228075 18 H 3.520355 4.221465 4.279254 3.050747 2.925677 19 O 3.019775 3.237027 4.057355 2.799685 2.517693 20 O 3.081738 3.638983 3.956397 2.464315 2.837838 6 7 8 9 10 6 H 0.000000 7 C 2.116773 0.000000 8 H 2.407231 1.321350 0.000000 9 C 2.605894 1.505662 2.340036 0.000000 10 H 2.434585 2.107029 2.445374 1.090928 0.000000 11 H 3.629808 2.116766 2.722976 1.090271 1.754896 12 C 3.093346 2.546342 3.680810 1.530196 2.160812 13 H 3.712198 2.796242 4.071611 2.173547 3.070151 14 H 3.938573 3.476660 4.481440 2.162676 2.513504 15 H 2.628061 2.852421 3.937047 2.177439 2.494497 16 O 2.054341 2.350801 1.939848 3.645568 3.715225 17 O 2.549141 2.392731 1.269267 3.457754 3.321286 18 H 3.902294 2.405751 2.227403 3.779144 4.361129 19 O 3.340275 1.368807 2.228006 2.331899 3.236173 20 O 3.880587 2.311326 2.654958 3.628329 4.389044 11 12 13 14 15 11 H 0.000000 12 C 2.160351 0.000000 13 H 2.540111 1.089108 0.000000 14 H 2.466561 1.089011 1.764709 0.000000 15 H 3.071447 1.090180 1.766456 1.759419 0.000000 16 O 4.360997 4.524649 4.828380 5.492560 4.338806 17 O 3.949039 4.700376 5.146295 5.520769 4.734805 18 H 3.919226 4.772008 4.642849 5.714339 5.099757 19 O 2.473545 3.045065 2.789939 3.964159 3.556061 20 O 3.818353 4.344320 4.033392 5.326017 4.666883 16 17 18 19 20 16 O 0.000000 17 O 1.392494 0.000000 18 H 2.566248 2.636691 0.000000 19 O 3.108318 3.270762 1.895196 0.000000 20 O 2.873097 3.254278 0.968550 1.418608 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.416608 -1.165182 -1.647836 2 1 0 0.607321 -1.324184 -1.982015 3 1 0 -0.997559 -2.053543 -1.891885 4 1 0 -0.831254 -0.311432 -2.176063 5 6 0 -0.439503 -0.939130 -0.154679 6 1 0 -0.011534 -1.793257 0.382341 7 6 0 0.322668 0.296898 0.399454 8 1 0 -0.590130 0.331705 1.354208 9 6 0 1.703057 0.081856 0.960970 10 1 0 1.615053 -0.637022 1.776809 11 1 0 2.043654 1.021639 1.396278 12 6 0 2.722262 -0.416872 -0.065671 13 1 0 2.792926 0.266858 -0.910465 14 1 0 3.707519 -0.496753 0.391309 15 1 0 2.452214 -1.402696 -0.444772 16 8 0 -1.777776 -0.750444 0.267257 17 8 0 -1.680687 -0.279358 1.574044 18 1 0 -1.513625 1.780699 -0.063148 19 8 0 0.332290 1.450369 -0.337461 20 8 0 -0.952057 1.763503 -0.852093 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9406750 1.2675609 1.1957382 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 520.6209014936 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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 = 520.6079270874 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.46D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-16ooh-avtz-14-ts040.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.003813 -0.000011 -0.001175 Ang= 0.46 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7593 S= 0.5047 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) = -497.812858826 A.U. after 14 cycles NFock= 14 Conv=0.73D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7593 S= 0.5047 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7593, after 0.7500 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 -0.000003962 -0.000002158 0.000002524 2 1 -0.000001468 0.000000750 0.000002141 3 1 0.000003365 -0.000002970 -0.000000886 4 1 -0.000002224 0.000005238 0.000000447 5 6 -0.000003509 -0.000003118 -0.000012792 6 1 0.000000326 -0.000000942 0.000000682 7 6 0.000002766 -0.000006007 0.000009132 8 1 0.000000089 0.000008424 0.000008301 9 6 -0.000002412 -0.000000574 -0.000006000 10 1 0.000002512 0.000001209 0.000000396 11 1 -0.000001527 0.000001597 0.000000412 12 6 0.000001905 0.000001649 0.000000350 13 1 0.000000634 0.000001655 -0.000000340 14 1 -0.000000142 0.000001000 -0.000000456 15 1 0.000001719 0.000002114 0.000000665 16 8 -0.000004055 -0.000002317 -0.000038635 17 8 -0.000003685 -0.000020000 0.000029777 18 1 0.000007706 0.000036512 0.000013711 19 8 -0.000007119 0.000013212 0.000007000 20 8 0.000009081 -0.000035275 -0.000016427 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038635 RMS 0.000010710 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000068775 RMS 0.000010071 Search for a saddle point. Step number 17 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 6 7 8 10 11 12 13 14 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08741 0.00115 0.00193 0.00228 0.00680 Eigenvalues --- 0.00938 0.01426 0.02071 0.02559 0.03225 Eigenvalues --- 0.03312 0.03636 0.03880 0.04382 0.04462 Eigenvalues --- 0.04563 0.04590 0.05001 0.05968 0.07187 Eigenvalues --- 0.07268 0.09756 0.10797 0.11320 0.11945 Eigenvalues --- 0.12307 0.13564 0.14199 0.15085 0.15397 Eigenvalues --- 0.15833 0.16945 0.18595 0.20067 0.20985 Eigenvalues --- 0.23803 0.25492 0.26947 0.27603 0.29351 Eigenvalues --- 0.29874 0.30452 0.32450 0.32514 0.32743 Eigenvalues --- 0.32915 0.33070 0.33193 0.33332 0.33645 Eigenvalues --- 0.33762 0.34495 0.44424 0.46219 Eigenvectors required to have negative eigenvalues: R11 R8 R18 D34 A13 1 0.73973 -0.58713 -0.14204 0.11559 0.10492 A19 A33 R6 D25 D12 1 -0.08065 -0.06576 0.06549 -0.06234 -0.05724 RFO step: Lambda0=2.480059429D-09 Lambda=-4.25011833D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00112166 RMS(Int)= 0.00000218 Iteration 2 RMS(Cart)= 0.00000203 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05745 0.00000 0.00000 -0.00001 -0.00001 2.05744 R2 2.05820 0.00000 0.00000 0.00000 0.00000 2.05820 R3 2.05263 -0.00001 0.00000 0.00001 0.00001 2.05265 R4 2.85414 -0.00001 0.00000 -0.00002 -0.00002 2.85412 R5 2.07102 0.00000 0.00000 0.00000 0.00000 2.07102 R6 2.93713 -0.00001 0.00000 -0.00005 -0.00005 2.93708 R7 2.67555 0.00000 0.00000 0.00003 0.00003 2.67559 R8 2.49699 0.00000 0.00000 -0.00029 -0.00029 2.49670 R9 2.84529 0.00000 0.00000 -0.00001 -0.00001 2.84528 R10 2.58667 -0.00001 0.00000 -0.00008 -0.00008 2.58659 R11 2.39857 -0.00001 0.00000 0.00038 0.00038 2.39894 R12 2.06156 0.00000 0.00000 0.00001 0.00001 2.06156 R13 2.06031 0.00000 0.00000 -0.00001 -0.00001 2.06030 R14 2.89165 0.00000 0.00000 -0.00002 -0.00002 2.89164 R15 2.05812 0.00000 0.00000 0.00000 0.00000 2.05812 R16 2.05793 0.00000 0.00000 0.00000 0.00000 2.05793 R17 2.06014 0.00000 0.00000 0.00000 0.00000 2.06014 R18 2.63143 0.00003 0.00000 0.00020 0.00020 2.63163 R19 1.83029 0.00001 0.00000 0.00004 0.00004 1.83034 R20 2.68078 0.00002 0.00000 0.00008 0.00008 2.68086 A1 1.88993 0.00000 0.00000 0.00001 0.00001 1.88994 A2 1.90131 0.00000 0.00000 0.00004 0.00004 1.90135 A3 1.91724 0.00000 0.00000 -0.00002 -0.00002 1.91722 A4 1.90552 0.00000 0.00000 0.00000 0.00000 1.90552 A5 1.91295 0.00000 0.00000 -0.00004 -0.00004 1.91291 A6 1.93622 0.00001 0.00000 0.00001 0.00001 1.93623 A7 1.94107 -0.00001 0.00000 0.00005 0.00005 1.94112 A8 2.05337 0.00001 0.00000 -0.00003 -0.00003 2.05334 A9 1.90593 0.00000 0.00000 0.00000 0.00000 1.90593 A10 1.82719 0.00000 0.00000 0.00006 0.00006 1.82725 A11 1.90387 0.00001 0.00000 0.00002 0.00002 1.90389 A12 1.82480 -0.00001 0.00000 -0.00011 -0.00011 1.82469 A13 1.51056 0.00001 0.00000 0.00006 0.00006 1.51063 A14 2.05891 -0.00001 0.00000 0.00004 0.00004 2.05895 A15 2.07333 -0.00001 0.00000 -0.00008 -0.00008 2.07326 A16 1.94725 0.00000 0.00000 0.00018 0.00018 1.94743 A17 1.95159 -0.00001 0.00000 -0.00026 -0.00026 1.95133 A18 1.89092 0.00002 0.00000 0.00004 0.00004 1.89096 A19 2.35464 0.00000 0.00000 -0.00003 -0.00003 2.35461 A20 1.87450 0.00000 0.00000 0.00001 0.00001 1.87450 A21 1.88830 0.00000 0.00000 -0.00002 -0.00002 1.88828 A22 1.98994 -0.00001 0.00000 -0.00001 -0.00001 1.98993 A23 1.86985 0.00000 0.00000 0.00000 0.00000 1.86986 A24 1.91846 0.00000 0.00000 -0.00001 -0.00001 1.91845 A25 1.91850 0.00000 0.00000 0.00003 0.00003 1.91853 A26 1.93802 0.00000 0.00000 0.00000 0.00000 1.93802 A27 1.92301 0.00000 0.00000 0.00000 0.00000 1.92301 A28 1.94233 0.00000 0.00000 -0.00001 -0.00001 1.94231 A29 1.88898 0.00000 0.00000 0.00001 0.00001 1.88899 A30 1.89023 0.00000 0.00000 0.00000 0.00000 1.89024 A31 1.87937 0.00000 0.00000 -0.00001 -0.00001 1.87936 A32 1.83263 0.00000 0.00000 0.00000 0.00000 1.83263 A33 1.63107 -0.00001 0.00000 -0.00004 -0.00004 1.63103 A34 1.95514 -0.00003 0.00000 0.00025 0.00025 1.95538 A35 1.80631 -0.00001 0.00000 0.00020 0.00020 1.80652 D1 -1.02716 0.00000 0.00000 0.00105 0.00105 -1.02611 D2 1.07934 0.00000 0.00000 0.00116 0.00116 1.08050 D3 -3.12916 0.00000 0.00000 0.00100 0.00100 -3.12816 D4 1.04733 0.00000 0.00000 0.00103 0.00103 1.04835 D5 -3.12935 0.00000 0.00000 0.00113 0.00113 -3.12822 D6 -1.05466 0.00000 0.00000 0.00097 0.00097 -1.05369 D7 -3.13030 0.00000 0.00000 0.00101 0.00101 -3.12928 D8 -1.02379 0.00000 0.00000 0.00112 0.00112 -1.02267 D9 1.05090 0.00000 0.00000 0.00096 0.00096 1.05185 D10 2.59787 0.00000 0.00000 0.00048 0.00048 2.59835 D11 -1.71935 0.00001 0.00000 0.00073 0.00073 -1.71862 D12 0.62457 0.00001 0.00000 0.00075 0.00075 0.62533 D13 -1.52054 0.00000 0.00000 0.00058 0.00058 -1.51996 D14 0.44543 0.00000 0.00000 0.00082 0.00082 0.44625 D15 2.78935 0.00001 0.00000 0.00085 0.00085 2.79020 D16 0.48068 0.00000 0.00000 0.00058 0.00058 0.48126 D17 2.44665 0.00001 0.00000 0.00083 0.00083 2.44748 D18 -1.49262 0.00001 0.00000 0.00086 0.00086 -1.49176 D19 -2.93197 -0.00001 0.00000 -0.00011 -0.00011 -2.93209 D20 1.22658 0.00000 0.00000 -0.00018 -0.00018 1.22639 D21 -0.72005 0.00000 0.00000 -0.00021 -0.00021 -0.72026 D22 -0.14065 0.00000 0.00000 -0.00109 -0.00109 -0.14174 D23 -2.21364 0.00000 0.00000 -0.00119 -0.00119 -2.21482 D24 1.94869 -0.00001 0.00000 -0.00119 -0.00119 1.94750 D25 -1.02539 -0.00001 0.00000 -0.00099 -0.00099 -1.02638 D26 -3.03845 -0.00001 0.00000 -0.00098 -0.00098 -3.03943 D27 1.10461 -0.00001 0.00000 -0.00100 -0.00100 1.10360 D28 0.68244 0.00000 0.00000 -0.00079 -0.00079 0.68165 D29 -1.33061 0.00000 0.00000 -0.00078 -0.00078 -1.33140 D30 2.81244 0.00000 0.00000 -0.00080 -0.00080 2.81164 D31 2.83810 0.00000 0.00000 -0.00096 -0.00096 2.83714 D32 0.82505 0.00000 0.00000 -0.00096 -0.00096 0.82409 D33 -1.31508 -0.00001 0.00000 -0.00098 -0.00098 -1.31606 D34 0.77861 -0.00001 0.00000 -0.00037 -0.00037 0.77824 D35 -0.93874 -0.00001 0.00000 -0.00025 -0.00025 -0.93900 D36 -3.09179 -0.00001 0.00000 -0.00034 -0.00034 -3.09213 D37 -0.26972 0.00000 0.00000 0.00102 0.00102 -0.26870 D38 0.99309 0.00000 0.00000 -0.00005 -0.00005 0.99304 D39 3.08575 0.00000 0.00000 -0.00004 -0.00004 3.08571 D40 -1.11403 0.00000 0.00000 -0.00005 -0.00005 -1.11407 D41 3.09871 0.00000 0.00000 -0.00006 -0.00006 3.09865 D42 -1.09182 0.00000 0.00000 -0.00004 -0.00004 -1.09186 D43 0.99159 0.00000 0.00000 -0.00006 -0.00006 0.99153 D44 -1.13044 0.00000 0.00000 -0.00004 -0.00004 -1.13048 D45 0.96222 0.00000 0.00000 -0.00003 -0.00003 0.96219 D46 3.04563 0.00000 0.00000 -0.00004 -0.00004 3.04559 D47 0.56334 0.00000 0.00000 -0.00028 -0.00028 0.56306 D48 0.96252 -0.00007 0.00000 -0.00455 -0.00455 0.95797 Item Value Threshold Converged? Maximum Force 0.000069 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.007612 0.001800 NO RMS Displacement 0.001121 0.001200 YES Predicted change in Energy=-2.112658D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.422915 1.453950 -1.404521 2 1 0 -0.599046 1.674289 -1.708532 3 1 0 1.007384 2.369749 -1.481712 4 1 0 0.837667 0.708231 -2.076641 5 6 0 0.438392 0.961823 0.023304 6 1 0 0.009352 1.705924 0.703977 7 6 0 -0.328352 -0.352111 0.341638 8 1 0 0.579346 -0.560791 1.278707 9 6 0 -1.711422 -0.238776 0.925827 10 1 0 -1.626684 0.320113 1.858883 11 1 0 -2.055927 -1.240995 1.181862 12 6 0 -2.724154 0.440442 0.001429 13 1 0 -2.791300 -0.078632 -0.953669 14 1 0 -3.711770 0.438742 0.460290 15 1 0 -2.450404 1.477947 -0.191282 16 8 0 1.774351 0.696578 0.409978 17 8 0 1.670297 -0.002501 1.609893 18 1 0 1.509641 -1.727891 -0.372366 19 8 0 -0.335506 -1.353690 -0.591266 20 8 0 0.950992 -1.571665 -1.148020 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088750 0.000000 3 H 1.089152 1.765143 0.000000 4 H 1.086214 1.770005 1.772960 0.000000 5 C 1.510335 2.140828 2.138009 2.152556 0.000000 6 H 2.163397 2.488243 2.492783 3.068115 1.095937 7 C 2.622085 2.895302 3.537983 2.886521 1.554238 8 H 3.359072 3.912518 4.048604 3.596597 1.978448 9 C 3.584862 3.440501 4.471303 4.050863 2.622534 10 H 4.016995 3.951745 4.722171 4.659615 2.836491 11 H 4.482941 4.356118 5.432860 4.773909 3.523675 12 C 3.592762 2.993732 4.454919 4.132391 3.205310 13 H 3.589325 2.906636 4.550099 3.879384 3.530996 14 H 4.647987 3.989914 5.456242 5.215939 4.205760 15 H 3.119052 2.401692 3.796948 3.867615 2.942375 16 O 2.385874 3.328216 2.639362 2.657214 1.415859 17 O 3.572660 4.355857 3.952853 3.845639 2.228177 18 H 3.517161 4.219802 4.274759 3.048080 2.922103 19 O 3.019839 3.238270 4.057123 2.798963 2.517580 20 O 3.082045 3.640469 3.955917 2.464368 2.837837 6 7 8 9 10 6 H 0.000000 7 C 2.116800 0.000000 8 H 2.406907 1.321197 0.000000 9 C 2.606173 1.505657 2.340051 0.000000 10 H 2.435343 2.107031 2.445233 1.090931 0.000000 11 H 3.630162 2.116744 2.723366 1.090266 1.754897 12 C 3.093068 2.546320 3.680627 1.530188 2.160799 13 H 3.711615 2.796198 4.071516 2.173543 3.070143 14 H 3.938513 3.476642 4.481356 2.162672 2.513508 15 H 2.627520 2.852406 3.936586 2.177422 2.494449 16 O 2.054369 2.350698 1.940027 3.645765 3.715924 17 O 2.549144 2.392759 1.269466 3.458293 3.322071 18 H 3.898777 2.404327 2.225671 3.778626 4.359968 19 O 3.340332 1.368766 2.227654 2.331898 3.236044 20 O 3.880614 2.311518 2.654994 3.628483 4.389158 11 12 13 14 15 11 H 0.000000 12 C 2.160365 0.000000 13 H 2.540148 1.089109 0.000000 14 H 2.466576 1.089009 1.764715 0.000000 15 H 3.071446 1.090181 1.766460 1.759414 0.000000 16 O 4.361310 4.524275 4.827593 5.492407 4.338272 17 O 3.949914 4.700484 5.146212 5.521135 4.734568 18 H 3.919945 4.771415 4.642851 5.714083 5.098249 19 O 2.473162 3.045625 2.790705 3.964560 3.556817 20 O 3.818279 4.344710 4.033817 5.326326 4.667438 16 17 18 19 20 16 O 0.000000 17 O 1.392600 0.000000 18 H 2.561286 2.632894 0.000000 19 O 3.107666 3.270177 1.895392 0.000000 20 O 2.872317 3.253576 0.968573 1.418650 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.415217 -1.169770 -1.644662 2 1 0 0.608798 -1.330461 -1.977753 3 1 0 -0.996687 -2.058363 -1.886623 4 1 0 -0.828920 -0.317154 -2.175470 5 6 0 -0.438856 -0.939659 -0.152147 6 1 0 -0.010910 -1.792177 0.387438 7 6 0 0.322607 0.298153 0.398901 8 1 0 -0.590108 0.334923 1.353450 9 6 0 1.703217 0.085387 0.960727 10 1 0 1.615669 -0.630811 1.778972 11 1 0 2.043634 1.026714 1.392815 12 6 0 2.722251 -0.416456 -0.064552 13 1 0 2.792426 0.264453 -0.911664 14 1 0 3.707677 -0.494498 0.392379 15 1 0 2.452389 -1.403636 -0.440243 16 8 0 -1.777383 -0.750113 0.268656 17 8 0 -1.681008 -0.275555 1.574351 18 1 0 -1.515924 1.775408 -0.068339 19 8 0 0.331302 1.449792 -0.340810 20 8 0 -0.953168 1.760835 -0.856518 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9410240 1.2675901 1.1958130 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 520.6364879336 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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 = 520.6235127725 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.46D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-16ooh-avtz-14-ts040.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001332 0.000062 -0.000222 Ang= 0.15 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7593 S= 0.5047 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) = -497.812858823 A.U. after 12 cycles NFock= 12 Conv=0.80D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7593 S= 0.5047 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7593, after 0.7500 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 -0.000000522 0.000001507 -0.000002011 2 1 0.000003129 0.000000294 -0.000003213 3 1 0.000001423 -0.000001914 -0.000001956 4 1 0.000001083 -0.000010601 -0.000001330 5 6 0.000001023 0.000001179 0.000001248 6 1 0.000002571 -0.000000641 0.000000267 7 6 0.000000975 -0.000003230 0.000001572 8 1 -0.000000212 0.000002807 0.000003153 9 6 -0.000002229 -0.000000427 -0.000001455 10 1 0.000001228 0.000002334 -0.000000447 11 1 -0.000001927 0.000002094 0.000002683 12 6 -0.000000722 0.000002078 0.000000771 13 1 0.000000793 0.000001417 -0.000000409 14 1 -0.000000414 -0.000000433 -0.000000686 15 1 -0.000003536 0.000000483 0.000001807 16 8 -0.000000170 0.000000012 -0.000001117 17 8 -0.000000663 -0.000002582 -0.000003111 18 1 0.000000534 0.000003746 0.000003782 19 8 0.000004124 0.000002418 -0.000000885 20 8 -0.000006488 -0.000000542 0.000001337 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010601 RMS 0.000002462 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012849 RMS 0.000003867 Search for a saddle point. Step number 18 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 6 7 8 10 11 12 13 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 --- -0.08774 0.00046 0.00145 0.00269 0.00671 Eigenvalues --- 0.00927 0.01370 0.02050 0.02559 0.03231 Eigenvalues --- 0.03328 0.03651 0.03895 0.04383 0.04465 Eigenvalues --- 0.04566 0.04597 0.05036 0.05973 0.07187 Eigenvalues --- 0.07265 0.09770 0.10808 0.11328 0.11946 Eigenvalues --- 0.12322 0.13617 0.14246 0.15146 0.15441 Eigenvalues --- 0.15836 0.16950 0.18584 0.20122 0.21027 Eigenvalues --- 0.23873 0.25484 0.26953 0.27617 0.29409 Eigenvalues --- 0.29907 0.30478 0.32452 0.32515 0.32747 Eigenvalues --- 0.32920 0.33072 0.33195 0.33345 0.33650 Eigenvalues --- 0.33764 0.34524 0.44569 0.46284 Eigenvectors required to have negative eigenvalues: R11 R8 R18 D34 A13 1 0.74012 -0.58652 -0.14321 0.11407 0.10457 A19 A33 R6 D25 D12 1 -0.08089 -0.06566 0.06551 -0.06084 -0.05710 RFO step: Lambda0=1.131177652D-10 Lambda=-4.45414024D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00067099 RMS(Int)= 0.00000043 Iteration 2 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05744 0.00000 0.00000 0.00000 0.00000 2.05744 R2 2.05820 0.00000 0.00000 0.00000 0.00000 2.05820 R3 2.05265 0.00001 0.00000 0.00003 0.00003 2.05268 R4 2.85412 0.00000 0.00000 0.00001 0.00001 2.85413 R5 2.07102 0.00000 0.00000 -0.00001 -0.00001 2.07101 R6 2.93708 0.00000 0.00000 -0.00002 -0.00002 2.93706 R7 2.67559 0.00000 0.00000 0.00003 0.00003 2.67562 R8 2.49670 0.00000 0.00000 -0.00005 -0.00005 2.49665 R9 2.84528 0.00001 0.00000 -0.00001 -0.00001 2.84527 R10 2.58659 -0.00001 0.00000 -0.00002 -0.00002 2.58658 R11 2.39894 0.00000 0.00000 0.00007 0.00007 2.39901 R12 2.06156 0.00000 0.00000 0.00000 0.00000 2.06156 R13 2.06030 0.00000 0.00000 0.00000 0.00000 2.06031 R14 2.89164 0.00000 0.00000 0.00001 0.00001 2.89164 R15 2.05812 0.00000 0.00000 0.00000 0.00000 2.05812 R16 2.05793 0.00000 0.00000 0.00000 0.00000 2.05793 R17 2.06014 0.00000 0.00000 0.00000 0.00000 2.06014 R18 2.63163 0.00000 0.00000 0.00003 0.00003 2.63166 R19 1.83034 0.00000 0.00000 0.00002 0.00002 1.83036 R20 2.68086 -0.00001 0.00000 -0.00001 -0.00001 2.68085 A1 1.88994 0.00000 0.00000 -0.00001 -0.00001 1.88993 A2 1.90135 0.00000 0.00000 0.00006 0.00006 1.90141 A3 1.91722 0.00001 0.00000 0.00002 0.00002 1.91724 A4 1.90552 0.00000 0.00000 0.00001 0.00001 1.90553 A5 1.91291 0.00000 0.00000 -0.00003 -0.00003 1.91288 A6 1.93623 -0.00001 0.00000 -0.00005 -0.00005 1.93618 A7 1.94112 0.00000 0.00000 0.00008 0.00008 1.94120 A8 2.05334 0.00000 0.00000 -0.00008 -0.00008 2.05325 A9 1.90593 0.00000 0.00000 -0.00004 -0.00004 1.90589 A10 1.82725 0.00000 0.00000 0.00008 0.00008 1.82733 A11 1.90389 0.00000 0.00000 -0.00001 -0.00001 1.90388 A12 1.82469 0.00000 0.00000 -0.00003 -0.00003 1.82466 A13 1.51063 0.00000 0.00000 0.00004 0.00004 1.51066 A14 2.05895 0.00001 0.00000 0.00010 0.00010 2.05904 A15 2.07326 -0.00001 0.00000 -0.00009 -0.00009 2.07316 A16 1.94743 0.00000 0.00000 0.00006 0.00006 1.94749 A17 1.95133 0.00000 0.00000 -0.00013 -0.00013 1.95121 A18 1.89096 0.00000 0.00000 0.00002 0.00002 1.89098 A19 2.35461 0.00000 0.00000 -0.00001 -0.00001 2.35460 A20 1.87450 0.00000 0.00000 -0.00001 -0.00001 1.87449 A21 1.88828 0.00000 0.00000 0.00000 0.00000 1.88828 A22 1.98993 0.00001 0.00000 0.00000 0.00000 1.98994 A23 1.86986 0.00000 0.00000 -0.00001 -0.00001 1.86984 A24 1.91845 0.00000 0.00000 -0.00001 -0.00001 1.91844 A25 1.91853 0.00000 0.00000 0.00002 0.00002 1.91856 A26 1.93802 0.00000 0.00000 0.00001 0.00001 1.93803 A27 1.92301 0.00000 0.00000 0.00000 0.00000 1.92301 A28 1.94231 0.00000 0.00000 -0.00001 -0.00001 1.94230 A29 1.88899 0.00000 0.00000 -0.00001 -0.00001 1.88898 A30 1.89024 0.00000 0.00000 0.00001 0.00001 1.89025 A31 1.87936 0.00000 0.00000 0.00001 0.00001 1.87937 A32 1.83263 0.00000 0.00000 0.00003 0.00003 1.83266 A33 1.63103 0.00000 0.00000 0.00000 0.00000 1.63102 A34 1.95538 -0.00001 0.00000 0.00001 0.00001 1.95540 A35 1.80652 0.00000 0.00000 0.00005 0.00005 1.80657 D1 -1.02611 0.00000 0.00000 0.00138 0.00138 -1.02473 D2 1.08050 0.00000 0.00000 0.00149 0.00149 1.08199 D3 -3.12816 0.00000 0.00000 0.00136 0.00136 -3.12680 D4 1.04835 0.00000 0.00000 0.00136 0.00136 1.04971 D5 -3.12822 0.00000 0.00000 0.00147 0.00147 -3.12675 D6 -1.05369 0.00000 0.00000 0.00134 0.00134 -1.05235 D7 -3.12928 0.00000 0.00000 0.00132 0.00132 -3.12796 D8 -1.02267 0.00000 0.00000 0.00143 0.00143 -1.02124 D9 1.05185 0.00000 0.00000 0.00130 0.00130 1.05316 D10 2.59835 -0.00001 0.00000 -0.00005 -0.00005 2.59830 D11 -1.71862 -0.00001 0.00000 0.00006 0.00006 -1.71856 D12 0.62533 0.00000 0.00000 0.00010 0.00010 0.62542 D13 -1.51996 0.00000 0.00000 0.00007 0.00007 -1.51990 D14 0.44625 0.00000 0.00000 0.00017 0.00017 0.44642 D15 2.79020 0.00000 0.00000 0.00021 0.00021 2.79041 D16 0.48126 0.00000 0.00000 0.00008 0.00008 0.48134 D17 2.44748 0.00000 0.00000 0.00018 0.00018 2.44766 D18 -1.49176 0.00000 0.00000 0.00022 0.00022 -1.49154 D19 -2.93209 0.00000 0.00000 0.00015 0.00015 -2.93194 D20 1.22639 0.00000 0.00000 0.00007 0.00007 1.22647 D21 -0.72026 0.00000 0.00000 0.00000 0.00000 -0.72026 D22 -0.14174 0.00000 0.00000 -0.00021 -0.00021 -0.14195 D23 -2.21482 -0.00001 0.00000 -0.00034 -0.00034 -2.21516 D24 1.94750 -0.00001 0.00000 -0.00031 -0.00031 1.94719 D25 -1.02638 0.00000 0.00000 0.00037 0.00037 -1.02601 D26 -3.03943 0.00000 0.00000 0.00039 0.00039 -3.03904 D27 1.10360 0.00000 0.00000 0.00035 0.00035 1.10395 D28 0.68165 0.00000 0.00000 0.00049 0.00049 0.68215 D29 -1.33140 0.00000 0.00000 0.00051 0.00051 -1.33088 D30 2.81164 0.00000 0.00000 0.00048 0.00048 2.81211 D31 2.83714 0.00000 0.00000 0.00039 0.00039 2.83753 D32 0.82409 0.00000 0.00000 0.00041 0.00041 0.82450 D33 -1.31606 0.00000 0.00000 0.00037 0.00037 -1.31569 D34 0.77824 -0.00001 0.00000 -0.00012 -0.00012 0.77812 D35 -0.93900 0.00000 0.00000 -0.00004 -0.00004 -0.93904 D36 -3.09213 0.00000 0.00000 -0.00005 -0.00005 -3.09218 D37 -0.26870 0.00000 0.00000 0.00021 0.00021 -0.26849 D38 0.99304 0.00000 0.00000 -0.00089 -0.00089 0.99215 D39 3.08571 0.00000 0.00000 -0.00090 -0.00090 3.08481 D40 -1.11407 0.00000 0.00000 -0.00090 -0.00090 -1.11498 D41 3.09865 0.00000 0.00000 -0.00091 -0.00091 3.09774 D42 -1.09186 0.00000 0.00000 -0.00092 -0.00092 -1.09278 D43 0.99153 0.00000 0.00000 -0.00092 -0.00092 0.99061 D44 -1.13048 0.00000 0.00000 -0.00092 -0.00092 -1.13140 D45 0.96219 0.00000 0.00000 -0.00093 -0.00093 0.96127 D46 3.04559 0.00000 0.00000 -0.00093 -0.00093 3.04466 D47 0.56306 0.00000 0.00000 -0.00008 -0.00008 0.56298 D48 0.95797 -0.00001 0.00000 -0.00110 -0.00110 0.95688 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.002752 0.001800 NO RMS Displacement 0.000671 0.001200 YES Predicted change in Energy=-2.221413D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.422937 1.453876 -1.404483 2 1 0 -0.598855 1.675746 -1.707950 3 1 0 1.008742 2.368794 -1.482039 4 1 0 0.836242 0.707456 -2.076742 5 6 0 0.438478 0.961829 0.023373 6 1 0 0.009693 1.706004 0.704119 7 6 0 -0.328413 -0.352004 0.341718 8 1 0 0.579289 -0.560874 1.278704 9 6 0 -1.711482 -0.238648 0.925890 10 1 0 -1.626783 0.320546 1.858765 11 1 0 -2.055859 -1.240824 1.182268 12 6 0 -2.724311 0.440176 0.001303 13 1 0 -2.790767 -0.078656 -0.953974 14 1 0 -3.712099 0.437688 0.459790 15 1 0 -2.451162 1.477917 -0.190990 16 8 0 1.774456 0.696310 0.409854 17 8 0 1.670468 -0.002858 1.609738 18 1 0 1.509833 -1.726729 -0.372331 19 8 0 -0.335559 -1.353535 -0.591224 20 8 0 0.950928 -1.571478 -1.148010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088750 0.000000 3 H 1.089154 1.765140 0.000000 4 H 1.086230 1.770055 1.772984 0.000000 5 C 1.510339 2.140844 2.137993 2.152534 0.000000 6 H 2.163456 2.487834 2.493326 3.068138 1.095932 7 C 2.622012 2.895867 3.537911 2.885797 1.554227 8 H 3.359041 3.912875 4.048343 3.596346 1.978461 9 C 3.584832 3.440923 4.471744 4.049915 2.622596 10 H 4.016787 3.951539 4.722529 4.658799 2.836408 11 H 4.482981 4.356903 5.433199 4.772965 3.523696 12 C 3.592909 2.994285 4.455957 4.131253 3.205595 13 H 3.588803 2.907040 4.550289 3.877341 3.530699 14 H 4.648298 3.990510 5.457674 5.214804 4.206242 15 H 3.119870 2.402362 3.798868 3.867389 2.943181 16 O 2.385860 3.328211 2.638707 2.657730 1.415876 17 O 3.572665 4.355983 3.952429 3.845856 2.228223 18 H 3.516095 4.219866 4.272686 3.046965 2.921083 19 O 3.019646 3.239281 4.056652 2.797778 2.517493 20 O 3.081773 3.641404 3.954828 2.463582 2.837673 6 7 8 9 10 6 H 0.000000 7 C 2.116848 0.000000 8 H 2.406932 1.321171 0.000000 9 C 2.606395 1.505651 2.340072 0.000000 10 H 2.435314 2.107017 2.445429 1.090930 0.000000 11 H 3.630279 2.116742 2.723166 1.090267 1.754888 12 C 3.093711 2.546322 3.680710 1.530191 2.160797 13 H 3.711719 2.795840 4.071199 2.173554 3.070133 14 H 3.939550 3.476620 4.481491 2.162672 2.513841 15 H 2.628507 2.852797 3.937042 2.177417 2.494114 16 O 2.054377 2.350673 1.940061 3.645847 3.716042 17 O 2.549222 2.392761 1.269502 3.458444 3.322419 18 H 3.897797 2.403931 2.225095 3.778443 4.359757 19 O 3.340343 1.368757 2.227530 2.331903 3.236086 20 O 3.880489 2.311519 2.654878 3.628488 4.389197 11 12 13 14 15 11 H 0.000000 12 C 2.160386 0.000000 13 H 2.540522 1.089108 0.000000 14 H 2.466275 1.089010 1.764707 0.000000 15 H 3.071426 1.090181 1.766464 1.759419 0.000000 16 O 4.361241 4.524535 4.827200 5.492874 4.339098 17 O 3.949785 4.700790 5.145967 5.521639 4.735309 18 H 3.920082 4.771064 4.642156 5.713642 5.098247 19 O 2.473340 3.045427 2.790152 3.964106 3.557117 20 O 3.818415 4.344543 4.033169 5.325936 4.667860 16 17 18 19 20 16 O 0.000000 17 O 1.392613 0.000000 18 H 2.559874 2.631754 0.000000 19 O 3.107440 3.269970 1.895431 0.000000 20 O 2.871933 3.253226 0.968583 1.418647 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.415240 -1.170557 -1.644022 2 1 0 0.608608 -1.333035 -1.976759 3 1 0 -0.998060 -2.058332 -1.885752 4 1 0 -0.827479 -0.317483 -2.175266 5 6 0 -0.438952 -0.939782 -0.151607 6 1 0 -0.011280 -1.792123 0.388467 7 6 0 0.322672 0.298192 0.398821 8 1 0 -0.590054 0.335658 1.353295 9 6 0 1.703273 0.085668 0.960747 10 1 0 1.615746 -0.630388 1.779118 11 1 0 2.043573 1.027102 1.392696 12 6 0 2.722405 -0.416285 -0.064386 13 1 0 2.791911 0.263990 -0.912061 14 1 0 3.707998 -0.493272 0.392366 15 1 0 2.453130 -1.403954 -0.439212 16 8 0 -1.777499 -0.749699 0.268947 17 8 0 -1.681195 -0.274394 1.574391 18 1 0 -1.516079 1.774213 -0.069409 19 8 0 0.331386 1.449420 -0.341513 20 8 0 -0.953063 1.760199 -0.857425 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9413560 1.2675001 1.1958389 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 520.6437999553 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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 = 520.6308256993 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.46D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-16ooh-avtz-14-ts040.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000266 0.000012 0.000024 Ang= 0.03 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7593 S= 0.5047 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) = -497.812858784 A.U. after 10 cycles NFock= 10 Conv=0.91D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7593 S= 0.5047 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7593, after 0.7500 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 0.000002811 -0.000004458 -0.000002369 2 1 0.000000419 -0.000003080 -0.000001839 3 1 -0.000000272 -0.000001700 -0.000001948 4 1 -0.000001655 0.000007919 0.000000384 5 6 0.000002148 0.000001868 0.000001203 6 1 0.000000989 0.000000999 -0.000001174 7 6 0.000000234 -0.000004625 0.000000729 8 1 -0.000002824 0.000006745 0.000005883 9 6 0.000000123 0.000002533 0.000001755 10 1 -0.000000465 -0.000000413 0.000001676 11 1 -0.000001033 0.000001294 -0.000002282 12 6 0.000000268 0.000003036 0.000000409 13 1 -0.000000911 -0.000000620 0.000000872 14 1 0.000000484 0.000003142 0.000000456 15 1 0.000001532 0.000000145 -0.000002607 16 8 0.000001277 0.000004455 0.000000723 17 8 -0.000001577 -0.000002728 -0.000005356 18 1 -0.000002553 -0.000004997 -0.000003880 19 8 0.000003560 -0.000000095 0.000000633 20 8 -0.000002554 -0.000009420 0.000006733 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009420 RMS 0.000003039 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000029587 RMS 0.000004697 Search for a saddle point. Step number 19 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 6 7 8 10 11 12 13 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 --- -0.08789 0.00152 0.00223 0.00268 0.00717 Eigenvalues --- 0.00950 0.01421 0.02087 0.02563 0.03231 Eigenvalues --- 0.03333 0.03662 0.03888 0.04384 0.04468 Eigenvalues --- 0.04564 0.04595 0.05056 0.05972 0.07187 Eigenvalues --- 0.07267 0.09773 0.10815 0.11328 0.11946 Eigenvalues --- 0.12330 0.13657 0.14244 0.15185 0.15477 Eigenvalues --- 0.15833 0.16950 0.18580 0.20143 0.21081 Eigenvalues --- 0.23921 0.25510 0.26953 0.27615 0.29396 Eigenvalues --- 0.29946 0.30517 0.32454 0.32515 0.32749 Eigenvalues --- 0.32920 0.33073 0.33195 0.33348 0.33652 Eigenvalues --- 0.33765 0.34572 0.44667 0.46306 Eigenvectors required to have negative eigenvalues: R11 R8 R18 D34 A13 1 0.74036 -0.58666 -0.14310 0.11224 0.10460 A19 A33 R6 D25 D12 1 -0.08067 -0.06613 0.06482 -0.06247 -0.05650 RFO step: Lambda0=4.034238221D-12 Lambda=-2.54264002D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00039593 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05744 0.00000 0.00000 0.00000 0.00000 2.05744 R2 2.05820 0.00000 0.00000 0.00000 0.00000 2.05820 R3 2.05268 -0.00001 0.00000 -0.00001 -0.00001 2.05266 R4 2.85413 0.00000 0.00000 0.00000 0.00000 2.85413 R5 2.07101 0.00000 0.00000 0.00000 0.00000 2.07102 R6 2.93706 0.00001 0.00000 0.00003 0.00003 2.93709 R7 2.67562 0.00000 0.00000 -0.00002 -0.00002 2.67560 R8 2.49665 0.00000 0.00000 -0.00001 -0.00001 2.49664 R9 2.84527 0.00000 0.00000 0.00002 0.00002 2.84529 R10 2.58658 0.00001 0.00000 0.00001 0.00001 2.58658 R11 2.39901 0.00000 0.00000 -0.00002 -0.00002 2.39899 R12 2.06156 0.00000 0.00000 0.00000 0.00000 2.06156 R13 2.06031 0.00000 0.00000 0.00000 0.00000 2.06030 R14 2.89164 0.00000 0.00000 0.00000 0.00000 2.89164 R15 2.05812 0.00000 0.00000 0.00000 0.00000 2.05812 R16 2.05793 0.00000 0.00000 0.00000 0.00000 2.05793 R17 2.06014 0.00000 0.00000 0.00000 0.00000 2.06014 R18 2.63166 0.00000 0.00000 -0.00002 -0.00002 2.63164 R19 1.83036 0.00000 0.00000 -0.00001 -0.00001 1.83035 R20 2.68085 0.00000 0.00000 -0.00001 -0.00001 2.68084 A1 1.88993 0.00000 0.00000 0.00000 0.00000 1.88993 A2 1.90141 0.00000 0.00000 -0.00004 -0.00004 1.90137 A3 1.91724 0.00000 0.00000 0.00001 0.00001 1.91725 A4 1.90553 0.00000 0.00000 -0.00001 -0.00001 1.90552 A5 1.91288 0.00000 0.00000 0.00002 0.00002 1.91290 A6 1.93618 0.00001 0.00000 0.00001 0.00001 1.93619 A7 1.94120 0.00000 0.00000 -0.00002 -0.00002 1.94118 A8 2.05325 0.00001 0.00000 0.00003 0.00003 2.05329 A9 1.90589 0.00000 0.00000 0.00000 0.00000 1.90589 A10 1.82733 0.00000 0.00000 -0.00003 -0.00003 1.82730 A11 1.90388 0.00000 0.00000 0.00000 0.00000 1.90388 A12 1.82466 0.00000 0.00000 0.00001 0.00001 1.82467 A13 1.51066 0.00000 0.00000 -0.00002 -0.00002 1.51064 A14 2.05904 -0.00001 0.00000 -0.00003 -0.00003 2.05901 A15 2.07316 0.00001 0.00000 0.00004 0.00004 2.07320 A16 1.94749 0.00000 0.00000 -0.00002 -0.00002 1.94747 A17 1.95121 0.00000 0.00000 0.00008 0.00008 1.95129 A18 1.89098 -0.00001 0.00000 -0.00003 -0.00003 1.89095 A19 2.35460 0.00000 0.00000 0.00002 0.00002 2.35462 A20 1.87449 0.00000 0.00000 0.00001 0.00001 1.87450 A21 1.88828 0.00000 0.00000 -0.00002 -0.00002 1.88826 A22 1.98994 0.00000 0.00000 0.00003 0.00003 1.98997 A23 1.86984 0.00000 0.00000 0.00001 0.00001 1.86985 A24 1.91844 0.00000 0.00000 0.00000 0.00000 1.91845 A25 1.91856 0.00000 0.00000 -0.00003 -0.00003 1.91853 A26 1.93803 0.00000 0.00000 -0.00001 -0.00001 1.93802 A27 1.92301 0.00000 0.00000 -0.00001 -0.00001 1.92300 A28 1.94230 0.00000 0.00000 0.00002 0.00002 1.94233 A29 1.88898 0.00000 0.00000 0.00000 0.00000 1.88898 A30 1.89025 0.00000 0.00000 0.00000 0.00000 1.89025 A31 1.87937 0.00000 0.00000 -0.00001 -0.00001 1.87936 A32 1.83266 0.00000 0.00000 0.00000 0.00000 1.83266 A33 1.63102 0.00001 0.00000 0.00001 0.00001 1.63104 A34 1.95540 0.00003 0.00000 0.00002 0.00002 1.95542 A35 1.80657 0.00000 0.00000 -0.00001 -0.00001 1.80655 D1 -1.02473 0.00000 0.00000 -0.00076 -0.00076 -1.02549 D2 1.08199 0.00000 0.00000 -0.00079 -0.00079 1.08120 D3 -3.12680 0.00000 0.00000 -0.00075 -0.00075 -3.12755 D4 1.04971 0.00000 0.00000 -0.00074 -0.00074 1.04898 D5 -3.12675 0.00000 0.00000 -0.00077 -0.00077 -3.12752 D6 -1.05235 0.00000 0.00000 -0.00073 -0.00073 -1.05308 D7 -3.12796 0.00000 0.00000 -0.00073 -0.00073 -3.12869 D8 -1.02124 0.00000 0.00000 -0.00076 -0.00076 -1.02200 D9 1.05316 0.00000 0.00000 -0.00072 -0.00072 1.05244 D10 2.59830 0.00000 0.00000 0.00003 0.00003 2.59833 D11 -1.71856 0.00000 0.00000 -0.00002 -0.00002 -1.71858 D12 0.62542 0.00000 0.00000 -0.00006 -0.00006 0.62536 D13 -1.51990 0.00000 0.00000 0.00000 0.00000 -1.51990 D14 0.44642 0.00000 0.00000 -0.00004 -0.00004 0.44638 D15 2.79041 0.00000 0.00000 -0.00008 -0.00008 2.79032 D16 0.48134 0.00000 0.00000 0.00000 0.00000 0.48134 D17 2.44766 0.00000 0.00000 -0.00004 -0.00004 2.44762 D18 -1.49154 0.00000 0.00000 -0.00009 -0.00009 -1.49163 D19 -2.93194 0.00000 0.00000 -0.00002 -0.00002 -2.93196 D20 1.22647 0.00000 0.00000 0.00000 0.00000 1.22646 D21 -0.72026 0.00000 0.00000 0.00002 0.00002 -0.72024 D22 -0.14195 -0.00001 0.00000 -0.00003 -0.00003 -0.14197 D23 -2.21516 0.00000 0.00000 0.00002 0.00002 -2.21514 D24 1.94719 0.00001 0.00000 0.00002 0.00002 1.94721 D25 -1.02601 0.00000 0.00000 -0.00047 -0.00047 -1.02648 D26 -3.03904 0.00000 0.00000 -0.00047 -0.00047 -3.03951 D27 1.10395 0.00000 0.00000 -0.00044 -0.00044 1.10352 D28 0.68215 0.00000 0.00000 -0.00052 -0.00052 0.68163 D29 -1.33088 0.00000 0.00000 -0.00052 -0.00052 -1.33141 D30 2.81211 0.00000 0.00000 -0.00049 -0.00049 2.81163 D31 2.83753 0.00000 0.00000 -0.00046 -0.00046 2.83707 D32 0.82450 0.00000 0.00000 -0.00046 -0.00046 0.82404 D33 -1.31569 0.00000 0.00000 -0.00043 -0.00043 -1.31612 D34 0.77812 0.00001 0.00000 0.00010 0.00010 0.77823 D35 -0.93904 0.00000 0.00000 0.00006 0.00006 -0.93898 D36 -3.09218 0.00000 0.00000 0.00006 0.00006 -3.09212 D37 -0.26849 0.00001 0.00000 0.00004 0.00004 -0.26844 D38 0.99215 0.00000 0.00000 0.00038 0.00038 0.99253 D39 3.08481 0.00000 0.00000 0.00037 0.00037 3.08519 D40 -1.11498 0.00000 0.00000 0.00037 0.00037 -1.11460 D41 3.09774 0.00000 0.00000 0.00042 0.00042 3.09816 D42 -1.09278 0.00000 0.00000 0.00041 0.00041 -1.09237 D43 0.99061 0.00000 0.00000 0.00041 0.00041 0.99103 D44 -1.13140 0.00000 0.00000 0.00042 0.00042 -1.13098 D45 0.96127 0.00000 0.00000 0.00040 0.00040 0.96167 D46 3.04466 0.00000 0.00000 0.00041 0.00041 3.04507 D47 0.56298 0.00000 0.00000 -0.00003 -0.00003 0.56295 D48 0.95688 0.00001 0.00000 0.00044 0.00044 0.95731 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001696 0.001800 YES RMS Displacement 0.000396 0.001200 YES Predicted change in Energy=-1.271118D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0888 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0892 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0862 -DE/DX = 0.0 ! ! R4 R(1,5) 1.5103 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0959 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5542 -DE/DX = 0.0 ! ! R7 R(5,16) 1.4159 -DE/DX = 0.0 ! ! R8 R(7,8) 1.3212 -DE/DX = 0.0 ! ! R9 R(7,9) 1.5057 -DE/DX = 0.0 ! ! R10 R(7,19) 1.3688 -DE/DX = 0.0 ! ! R11 R(8,17) 1.2695 -DE/DX = 0.0 ! ! R12 R(9,10) 1.0909 -DE/DX = 0.0 ! ! R13 R(9,11) 1.0903 -DE/DX = 0.0 ! ! R14 R(9,12) 1.5302 -DE/DX = 0.0 ! ! R15 R(12,13) 1.0891 -DE/DX = 0.0 ! ! R16 R(12,14) 1.089 -DE/DX = 0.0 ! ! R17 R(12,15) 1.0902 -DE/DX = 0.0 ! ! R18 R(16,17) 1.3926 -DE/DX = 0.0 ! ! R19 R(18,20) 0.9686 -DE/DX = 0.0 ! ! R20 R(19,20) 1.4186 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.285 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.9428 -DE/DX = 0.0 ! ! A3 A(2,1,5) 109.8497 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.1788 -DE/DX = 0.0 ! ! A5 A(3,1,5) 109.6001 -DE/DX = 0.0 ! ! A6 A(4,1,5) 110.935 -DE/DX = 0.0 ! ! A7 A(1,5,6) 111.2224 -DE/DX = 0.0 ! ! A8 A(1,5,7) 117.6428 -DE/DX = 0.0 ! ! A9 A(1,5,16) 109.1995 -DE/DX = 0.0 ! ! A10 A(6,5,7) 104.6981 -DE/DX = 0.0 ! ! A11 A(6,5,16) 109.0843 -DE/DX = 0.0 ! ! A12 A(7,5,16) 104.5453 -DE/DX = 0.0 ! ! A13 A(5,7,8) 86.5546 -DE/DX = 0.0 ! ! A14 A(5,7,9) 117.9745 -DE/DX = 0.0 ! ! A15 A(5,7,19) 118.7835 -DE/DX = 0.0 ! ! A16 A(8,7,9) 111.5829 -DE/DX = 0.0 ! ! A17 A(8,7,19) 111.796 -DE/DX = 0.0 ! ! A18 A(9,7,19) 108.3453 -DE/DX = 0.0 ! ! A19 A(7,8,17) 134.9086 -DE/DX = 0.0 ! ! A20 A(7,9,10) 107.4004 -DE/DX = 0.0 ! ! A21 A(7,9,11) 108.1907 -DE/DX = 0.0 ! ! A22 A(7,9,12) 114.015 -DE/DX = 0.0 ! ! A23 A(10,9,11) 107.1341 -DE/DX = 0.0 ! ! A24 A(10,9,12) 109.9186 -DE/DX = 0.0 ! ! A25 A(11,9,12) 109.9252 -DE/DX = 0.0 ! ! A26 A(9,12,13) 111.041 -DE/DX = 0.0 ! ! A27 A(9,12,14) 110.1802 -DE/DX = 0.0 ! ! A28 A(9,12,15) 111.2857 -DE/DX = 0.0 ! ! A29 A(13,12,14) 108.2306 -DE/DX = 0.0 ! ! A30 A(13,12,15) 108.3031 -DE/DX = 0.0 ! ! A31 A(14,12,15) 107.68 -DE/DX = 0.0 ! ! A32 A(5,16,17) 105.0036 -DE/DX = 0.0 ! ! A33 A(8,17,16) 93.4508 -DE/DX = 0.0 ! ! A34 A(7,19,20) 112.0359 -DE/DX = 0.0 ! ! A35 A(18,20,19) 103.5086 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) -58.7129 -DE/DX = 0.0 ! ! D2 D(2,1,5,7) 61.9934 -DE/DX = 0.0 ! ! D3 D(2,1,5,16) -179.1524 -DE/DX = 0.0 ! ! D4 D(3,1,5,6) 60.1442 -DE/DX = 0.0 ! ! D5 D(3,1,5,7) -179.1496 -DE/DX = 0.0 ! ! D6 D(3,1,5,16) -60.2954 -DE/DX = 0.0 ! ! D7 D(4,1,5,6) -179.2189 -DE/DX = 0.0 ! ! D8 D(4,1,5,7) -58.5127 -DE/DX = 0.0 ! ! D9 D(4,1,5,16) 60.3415 -DE/DX = 0.0 ! ! D10 D(1,5,7,8) 148.8718 -DE/DX = 0.0 ! ! D11 D(1,5,7,9) -98.4664 -DE/DX = 0.0 ! ! D12 D(1,5,7,19) 35.834 -DE/DX = 0.0 ! ! D13 D(6,5,7,8) -87.0837 -DE/DX = 0.0 ! ! D14 D(6,5,7,9) 25.5781 -DE/DX = 0.0 ! ! D15 D(6,5,7,19) 159.8786 -DE/DX = 0.0 ! ! D16 D(16,5,7,8) 27.5788 -DE/DX = 0.0 ! ! D17 D(16,5,7,9) 140.2406 -DE/DX = 0.0 ! ! D18 D(16,5,7,19) -85.459 -DE/DX = 0.0 ! ! D19 D(1,5,16,17) -167.9878 -DE/DX = 0.0 ! ! D20 D(6,5,16,17) 70.2713 -DE/DX = 0.0 ! ! D21 D(7,5,16,17) -41.268 -DE/DX = 0.0 ! ! D22 D(5,7,8,17) -8.1329 -DE/DX = 0.0 ! ! D23 D(9,7,8,17) -126.9192 -DE/DX = 0.0 ! ! D24 D(19,7,8,17) 111.5657 -DE/DX = 0.0 ! ! D25 D(5,7,9,10) -58.7861 -DE/DX = 0.0 ! ! D26 D(5,7,9,11) -174.1243 -DE/DX = 0.0 ! ! D27 D(5,7,9,12) 63.2519 -DE/DX = 0.0 ! ! D28 D(8,7,9,10) 39.0841 -DE/DX = 0.0 ! ! D29 D(8,7,9,11) -76.254 -DE/DX = 0.0 ! ! D30 D(8,7,9,12) 161.1222 -DE/DX = 0.0 ! ! D31 D(19,7,9,10) 162.5784 -DE/DX = 0.0 ! ! D32 D(19,7,9,11) 47.2402 -DE/DX = 0.0 ! ! D33 D(19,7,9,12) -75.3836 -DE/DX = 0.0 ! ! D34 D(5,7,19,20) 44.5831 -DE/DX = 0.0 ! ! D35 D(8,7,19,20) -53.803 -DE/DX = 0.0 ! ! D36 D(9,7,19,20) -177.1689 -DE/DX = 0.0 ! ! D37 D(7,8,17,16) -15.3831 -DE/DX = 0.0 ! ! D38 D(7,9,12,13) 56.8461 -DE/DX = 0.0 ! ! D39 D(7,9,12,14) 176.7468 -DE/DX = 0.0 ! ! D40 D(7,9,12,15) -63.8834 -DE/DX = 0.0 ! ! D41 D(10,9,12,13) 177.4875 -DE/DX = 0.0 ! ! D42 D(10,9,12,14) -62.6117 -DE/DX = 0.0 ! ! D43 D(10,9,12,15) 56.758 -DE/DX = 0.0 ! ! D44 D(11,9,12,13) -64.8242 -DE/DX = 0.0 ! ! D45 D(11,9,12,14) 55.0766 -DE/DX = 0.0 ! ! D46 D(11,9,12,15) 174.4463 -DE/DX = 0.0 ! ! D47 D(5,16,17,8) 32.2562 -DE/DX = 0.0 ! ! D48 D(7,19,20,18) 54.825 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.422937 1.453876 -1.404483 2 1 0 -0.598855 1.675746 -1.707950 3 1 0 1.008742 2.368794 -1.482039 4 1 0 0.836242 0.707456 -2.076742 5 6 0 0.438478 0.961829 0.023373 6 1 0 0.009693 1.706004 0.704119 7 6 0 -0.328413 -0.352004 0.341718 8 1 0 0.579289 -0.560874 1.278704 9 6 0 -1.711482 -0.238648 0.925890 10 1 0 -1.626783 0.320546 1.858765 11 1 0 -2.055859 -1.240824 1.182268 12 6 0 -2.724311 0.440176 0.001303 13 1 0 -2.790767 -0.078656 -0.953974 14 1 0 -3.712099 0.437688 0.459790 15 1 0 -2.451162 1.477917 -0.190990 16 8 0 1.774456 0.696310 0.409854 17 8 0 1.670468 -0.002858 1.609738 18 1 0 1.509833 -1.726729 -0.372331 19 8 0 -0.335559 -1.353535 -0.591224 20 8 0 0.950928 -1.571478 -1.148010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088750 0.000000 3 H 1.089154 1.765140 0.000000 4 H 1.086230 1.770055 1.772984 0.000000 5 C 1.510339 2.140844 2.137993 2.152534 0.000000 6 H 2.163456 2.487834 2.493326 3.068138 1.095932 7 C 2.622012 2.895867 3.537911 2.885797 1.554227 8 H 3.359041 3.912875 4.048343 3.596346 1.978461 9 C 3.584832 3.440923 4.471744 4.049915 2.622596 10 H 4.016787 3.951539 4.722529 4.658799 2.836408 11 H 4.482981 4.356903 5.433199 4.772965 3.523696 12 C 3.592909 2.994285 4.455957 4.131253 3.205595 13 H 3.588803 2.907040 4.550289 3.877341 3.530699 14 H 4.648298 3.990510 5.457674 5.214804 4.206242 15 H 3.119870 2.402362 3.798868 3.867389 2.943181 16 O 2.385860 3.328211 2.638707 2.657730 1.415876 17 O 3.572665 4.355983 3.952429 3.845856 2.228223 18 H 3.516095 4.219866 4.272686 3.046965 2.921083 19 O 3.019646 3.239281 4.056652 2.797778 2.517493 20 O 3.081773 3.641404 3.954828 2.463582 2.837673 6 7 8 9 10 6 H 0.000000 7 C 2.116848 0.000000 8 H 2.406932 1.321171 0.000000 9 C 2.606395 1.505651 2.340072 0.000000 10 H 2.435314 2.107017 2.445429 1.090930 0.000000 11 H 3.630279 2.116742 2.723166 1.090267 1.754888 12 C 3.093711 2.546322 3.680710 1.530191 2.160797 13 H 3.711719 2.795840 4.071199 2.173554 3.070133 14 H 3.939550 3.476620 4.481491 2.162672 2.513841 15 H 2.628507 2.852797 3.937042 2.177417 2.494114 16 O 2.054377 2.350673 1.940061 3.645847 3.716042 17 O 2.549222 2.392761 1.269502 3.458444 3.322419 18 H 3.897797 2.403931 2.225095 3.778443 4.359757 19 O 3.340343 1.368757 2.227530 2.331903 3.236086 20 O 3.880489 2.311519 2.654878 3.628488 4.389197 11 12 13 14 15 11 H 0.000000 12 C 2.160386 0.000000 13 H 2.540522 1.089108 0.000000 14 H 2.466275 1.089010 1.764707 0.000000 15 H 3.071426 1.090181 1.766464 1.759419 0.000000 16 O 4.361241 4.524535 4.827200 5.492874 4.339098 17 O 3.949785 4.700790 5.145967 5.521639 4.735309 18 H 3.920082 4.771064 4.642156 5.713642 5.098247 19 O 2.473340 3.045427 2.790152 3.964106 3.557117 20 O 3.818415 4.344543 4.033169 5.325936 4.667860 16 17 18 19 20 16 O 0.000000 17 O 1.392613 0.000000 18 H 2.559874 2.631754 0.000000 19 O 3.107440 3.269970 1.895431 0.000000 20 O 2.871933 3.253226 0.968583 1.418647 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.415240 -1.170557 -1.644022 2 1 0 0.608608 -1.333035 -1.976759 3 1 0 -0.998060 -2.058332 -1.885752 4 1 0 -0.827479 -0.317483 -2.175266 5 6 0 -0.438952 -0.939782 -0.151607 6 1 0 -0.011280 -1.792123 0.388467 7 6 0 0.322672 0.298192 0.398821 8 1 0 -0.590054 0.335658 1.353295 9 6 0 1.703273 0.085668 0.960747 10 1 0 1.615746 -0.630388 1.779118 11 1 0 2.043573 1.027102 1.392696 12 6 0 2.722405 -0.416285 -0.064386 13 1 0 2.791911 0.263990 -0.912061 14 1 0 3.707998 -0.493272 0.392366 15 1 0 2.453130 -1.403954 -0.439212 16 8 0 -1.777499 -0.749699 0.268947 17 8 0 -1.681195 -0.274394 1.574391 18 1 0 -1.516079 1.774213 -0.069409 19 8 0 0.331386 1.449420 -0.341513 20 8 0 -0.953063 1.760199 -0.857425 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9413560 1.2675001 1.1958389 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.35909 -19.33102 -19.32300 -19.30884 -10.37630 Alpha occ. eigenvalues -- -10.36471 -10.31169 -10.29460 -10.28943 -1.27901 Alpha occ. eigenvalues -- -1.25021 -1.05747 -0.98936 -0.91028 -0.85857 Alpha occ. eigenvalues -- -0.80704 -0.74001 -0.70845 -0.64640 -0.63546 Alpha occ. eigenvalues -- -0.59868 -0.57990 -0.55392 -0.54618 -0.53768 Alpha occ. eigenvalues -- -0.51709 -0.50543 -0.49508 -0.47989 -0.47194 Alpha occ. eigenvalues -- -0.45833 -0.44581 -0.43529 -0.42570 -0.39722 Alpha occ. eigenvalues -- -0.34552 -0.30985 Alpha virt. eigenvalues -- 0.02671 0.03434 0.03944 0.04049 0.05268 Alpha virt. eigenvalues -- 0.05544 0.05818 0.06024 0.06899 0.07930 Alpha virt. eigenvalues -- 0.08170 0.08754 0.09512 0.10832 0.10982 Alpha virt. eigenvalues -- 0.11392 0.11642 0.12019 0.12148 0.12978 Alpha virt. eigenvalues -- 0.13272 0.13511 0.13991 0.14814 0.14904 Alpha virt. eigenvalues -- 0.15187 0.15601 0.16287 0.16804 0.17825 Alpha virt. eigenvalues -- 0.18583 0.19109 0.19419 0.20354 0.20478 Alpha virt. eigenvalues -- 0.20770 0.20905 0.21510 0.22108 0.22921 Alpha virt. eigenvalues -- 0.23944 0.24285 0.24502 0.25079 0.25534 Alpha virt. eigenvalues -- 0.26024 0.26370 0.27704 0.27887 0.28131 Alpha virt. eigenvalues -- 0.28518 0.28916 0.29268 0.29701 0.30238 Alpha virt. eigenvalues -- 0.30413 0.31563 0.32128 0.32403 0.33004 Alpha virt. eigenvalues -- 0.33618 0.33865 0.34432 0.35120 0.35312 Alpha virt. eigenvalues -- 0.35709 0.36106 0.37287 0.37379 0.37837 Alpha virt. eigenvalues -- 0.38379 0.38880 0.39134 0.39836 0.40197 Alpha virt. eigenvalues -- 0.40770 0.41571 0.41973 0.42971 0.43181 Alpha virt. eigenvalues -- 0.43455 0.44117 0.44525 0.45202 0.45659 Alpha virt. eigenvalues -- 0.45963 0.46130 0.46472 0.46970 0.47676 Alpha virt. eigenvalues -- 0.48269 0.48341 0.49448 0.49654 0.50199 Alpha virt. eigenvalues -- 0.50682 0.51113 0.52152 0.52823 0.53124 Alpha virt. eigenvalues -- 0.53763 0.54340 0.54883 0.55623 0.55722 Alpha virt. eigenvalues -- 0.56470 0.56746 0.57413 0.58003 0.58733 Alpha virt. eigenvalues -- 0.59440 0.59732 0.60085 0.60408 0.61340 Alpha virt. eigenvalues -- 0.62184 0.62603 0.63333 0.64052 0.64450 Alpha virt. eigenvalues -- 0.66010 0.66598 0.66756 0.67825 0.68671 Alpha virt. eigenvalues -- 0.69694 0.71010 0.71561 0.73106 0.73760 Alpha virt. eigenvalues -- 0.73889 0.74677 0.75804 0.76225 0.76812 Alpha virt. eigenvalues -- 0.77281 0.78253 0.78982 0.79872 0.80055 Alpha virt. eigenvalues -- 0.80697 0.81349 0.81577 0.82550 0.83039 Alpha virt. eigenvalues -- 0.83722 0.84898 0.85056 0.86012 0.87317 Alpha virt. eigenvalues -- 0.87529 0.88331 0.88994 0.89410 0.89538 Alpha virt. eigenvalues -- 0.90464 0.90649 0.91189 0.91670 0.92660 Alpha virt. eigenvalues -- 0.92907 0.94043 0.94566 0.94920 0.95183 Alpha virt. eigenvalues -- 0.96754 0.97518 0.97908 0.98535 0.99267 Alpha virt. eigenvalues -- 0.99991 1.00462 1.01588 1.01906 1.02914 Alpha virt. eigenvalues -- 1.03164 1.03944 1.04754 1.05100 1.05237 Alpha virt. eigenvalues -- 1.05907 1.07155 1.07959 1.08412 1.09102 Alpha virt. eigenvalues -- 1.10125 1.10901 1.11905 1.12163 1.12769 Alpha virt. eigenvalues -- 1.12889 1.14339 1.14537 1.15470 1.15550 Alpha virt. eigenvalues -- 1.16254 1.17455 1.18125 1.18546 1.19592 Alpha virt. eigenvalues -- 1.20201 1.21318 1.21433 1.22140 1.23192 Alpha virt. eigenvalues -- 1.24002 1.25784 1.26052 1.26414 1.26844 Alpha virt. eigenvalues -- 1.27504 1.29189 1.29274 1.30563 1.31184 Alpha virt. eigenvalues -- 1.32706 1.33325 1.34137 1.34795 1.35338 Alpha virt. eigenvalues -- 1.36006 1.36726 1.37380 1.38461 1.39555 Alpha virt. eigenvalues -- 1.40908 1.41564 1.42254 1.42907 1.44057 Alpha virt. eigenvalues -- 1.44764 1.45323 1.45741 1.46970 1.47393 Alpha virt. eigenvalues -- 1.48027 1.48510 1.49802 1.50272 1.51433 Alpha virt. eigenvalues -- 1.52000 1.52471 1.53869 1.54290 1.55574 Alpha virt. eigenvalues -- 1.55827 1.56552 1.57372 1.58199 1.58496 Alpha virt. eigenvalues -- 1.59725 1.59893 1.60430 1.61509 1.62234 Alpha virt. eigenvalues -- 1.62657 1.63450 1.64517 1.65186 1.66104 Alpha virt. eigenvalues -- 1.66609 1.68099 1.68784 1.69259 1.70120 Alpha virt. eigenvalues -- 1.70485 1.71432 1.71722 1.72004 1.73374 Alpha virt. eigenvalues -- 1.73713 1.74895 1.75754 1.75865 1.76878 Alpha virt. eigenvalues -- 1.78123 1.78888 1.80424 1.80877 1.81433 Alpha virt. eigenvalues -- 1.82374 1.83372 1.85017 1.85609 1.86039 Alpha virt. eigenvalues -- 1.87143 1.88070 1.89484 1.90757 1.91291 Alpha virt. eigenvalues -- 1.91993 1.92792 1.94547 1.96197 1.96652 Alpha virt. eigenvalues -- 1.97569 1.97847 1.98626 2.00057 2.00979 Alpha virt. eigenvalues -- 2.03235 2.03749 2.05158 2.06546 2.06775 Alpha virt. eigenvalues -- 2.07456 2.09180 2.09937 2.10645 2.12215 Alpha virt. eigenvalues -- 2.12946 2.14489 2.14788 2.15416 2.16938 Alpha virt. eigenvalues -- 2.17575 2.18836 2.19876 2.20464 2.21706 Alpha virt. eigenvalues -- 2.23761 2.24325 2.25601 2.28248 2.28354 Alpha virt. eigenvalues -- 2.29631 2.30002 2.30756 2.32512 2.33289 Alpha virt. eigenvalues -- 2.34237 2.36026 2.36333 2.37855 2.39095 Alpha virt. eigenvalues -- 2.41802 2.42417 2.43837 2.44219 2.46611 Alpha virt. eigenvalues -- 2.47433 2.48993 2.49225 2.52176 2.54745 Alpha virt. eigenvalues -- 2.55498 2.56971 2.58524 2.60009 2.60952 Alpha virt. eigenvalues -- 2.63195 2.63704 2.65728 2.67324 2.69364 Alpha virt. eigenvalues -- 2.70692 2.71215 2.72408 2.73399 2.76879 Alpha virt. eigenvalues -- 2.79824 2.81124 2.83459 2.85338 2.86944 Alpha virt. eigenvalues -- 2.88804 2.90168 2.91246 2.92260 2.94008 Alpha virt. eigenvalues -- 2.94224 2.98017 2.98931 3.00311 3.03363 Alpha virt. eigenvalues -- 3.06027 3.06775 3.10566 3.11401 3.15543 Alpha virt. eigenvalues -- 3.16825 3.18550 3.19742 3.20804 3.23309 Alpha virt. eigenvalues -- 3.24155 3.24866 3.26052 3.28233 3.29499 Alpha virt. eigenvalues -- 3.30462 3.32281 3.33319 3.35545 3.36781 Alpha virt. eigenvalues -- 3.37922 3.38274 3.40697 3.41072 3.43336 Alpha virt. eigenvalues -- 3.44317 3.44959 3.46215 3.47340 3.48472 Alpha virt. eigenvalues -- 3.49852 3.50692 3.51556 3.53312 3.53997 Alpha virt. eigenvalues -- 3.55517 3.58066 3.59077 3.60456 3.61506 Alpha virt. eigenvalues -- 3.63458 3.64953 3.67283 3.67689 3.70603 Alpha virt. eigenvalues -- 3.71381 3.71920 3.72661 3.73771 3.75234 Alpha virt. eigenvalues -- 3.75914 3.76698 3.78277 3.79170 3.81159 Alpha virt. eigenvalues -- 3.82075 3.84144 3.84346 3.84939 3.86298 Alpha virt. eigenvalues -- 3.88509 3.89106 3.90386 3.92101 3.92683 Alpha virt. eigenvalues -- 3.94682 3.96110 3.96682 3.98070 4.00048 Alpha virt. eigenvalues -- 4.01816 4.02471 4.05038 4.06344 4.07266 Alpha virt. eigenvalues -- 4.08445 4.08926 4.11745 4.12917 4.13501 Alpha virt. eigenvalues -- 4.14009 4.16941 4.18803 4.19868 4.21512 Alpha virt. eigenvalues -- 4.22486 4.24702 4.27392 4.28240 4.28839 Alpha virt. eigenvalues -- 4.29493 4.30818 4.32389 4.33350 4.36040 Alpha virt. eigenvalues -- 4.37581 4.38448 4.39657 4.41962 4.42507 Alpha virt. eigenvalues -- 4.43562 4.44387 4.46344 4.48693 4.51388 Alpha virt. eigenvalues -- 4.53733 4.54038 4.55810 4.56687 4.58532 Alpha virt. eigenvalues -- 4.58894 4.61312 4.62949 4.63242 4.65077 Alpha virt. eigenvalues -- 4.67193 4.67308 4.67537 4.68331 4.70959 Alpha virt. eigenvalues -- 4.71828 4.74922 4.75186 4.76736 4.79484 Alpha virt. eigenvalues -- 4.80849 4.81516 4.84959 4.85901 4.89205 Alpha virt. eigenvalues -- 4.89878 4.90406 4.93174 4.94209 4.95558 Alpha virt. eigenvalues -- 4.97282 4.99705 5.00790 5.02193 5.02733 Alpha virt. eigenvalues -- 5.06294 5.07230 5.08837 5.10015 5.11195 Alpha virt. eigenvalues -- 5.13514 5.14737 5.17282 5.18201 5.19541 Alpha virt. eigenvalues -- 5.20112 5.21116 5.22133 5.24828 5.27659 Alpha virt. eigenvalues -- 5.30037 5.31556 5.32145 5.33814 5.34770 Alpha virt. eigenvalues -- 5.38026 5.40107 5.41490 5.44049 5.47728 Alpha virt. eigenvalues -- 5.48608 5.51523 5.52725 5.57784 5.60806 Alpha virt. eigenvalues -- 5.61291 5.63808 5.65563 5.70262 5.71676 Alpha virt. eigenvalues -- 5.77669 5.81264 5.84226 5.88776 5.90926 Alpha virt. eigenvalues -- 5.93585 5.94218 5.96951 5.97774 6.01676 Alpha virt. eigenvalues -- 6.04281 6.05864 6.07635 6.12671 6.14497 Alpha virt. eigenvalues -- 6.15714 6.24661 6.28621 6.28882 6.36832 Alpha virt. eigenvalues -- 6.38439 6.45698 6.46767 6.47856 6.49578 Alpha virt. eigenvalues -- 6.54959 6.56385 6.57390 6.59675 6.61986 Alpha virt. eigenvalues -- 6.63866 6.65199 6.67763 6.68453 6.70646 Alpha virt. eigenvalues -- 6.73205 6.76415 6.78386 6.79522 6.80284 Alpha virt. eigenvalues -- 6.91365 6.93421 6.96328 6.97349 6.99443 Alpha virt. eigenvalues -- 7.00563 7.02853 7.04261 7.07273 7.07996 Alpha virt. eigenvalues -- 7.11928 7.12423 7.14637 7.15769 7.20217 Alpha virt. eigenvalues -- 7.29442 7.32822 7.35340 7.40854 7.42516 Alpha virt. eigenvalues -- 7.46751 7.54635 7.65200 7.68740 7.71808 Alpha virt. eigenvalues -- 7.88848 7.93818 8.00838 8.20839 8.41447 Alpha virt. eigenvalues -- 8.47575 14.25205 15.19613 15.50783 15.69061 Alpha virt. eigenvalues -- 17.14887 17.67513 18.18880 18.52536 19.16380 Beta occ. eigenvalues -- -19.35550 -19.33078 -19.32118 -19.29800 -10.37044 Beta occ. eigenvalues -- -10.36440 -10.31194 -10.29407 -10.28938 -1.27304 Beta occ. eigenvalues -- -1.23804 -1.05221 -0.97104 -0.90428 -0.85280 Beta occ. eigenvalues -- -0.79879 -0.73703 -0.70452 -0.63039 -0.62574 Beta occ. eigenvalues -- -0.58875 -0.57323 -0.55050 -0.53899 -0.53134 Beta occ. eigenvalues -- -0.51190 -0.49287 -0.49097 -0.47473 -0.46596 Beta occ. eigenvalues -- -0.44903 -0.44110 -0.42505 -0.41108 -0.37662 Beta occ. eigenvalues -- -0.32659 Beta virt. eigenvalues -- -0.05811 0.02731 0.03478 0.03981 0.04107 Beta virt. eigenvalues -- 0.05342 0.05598 0.05851 0.06058 0.06964 Beta virt. eigenvalues -- 0.08000 0.08309 0.08903 0.09627 0.10934 Beta virt. eigenvalues -- 0.11079 0.11460 0.11699 0.12111 0.12269 Beta virt. eigenvalues -- 0.13086 0.13457 0.13606 0.14145 0.14930 Beta virt. eigenvalues -- 0.14960 0.15361 0.15706 0.16374 0.16853 Beta virt. eigenvalues -- 0.17922 0.18673 0.19175 0.19462 0.20568 Beta virt. eigenvalues -- 0.20623 0.20888 0.21200 0.21721 0.22289 Beta virt. eigenvalues -- 0.23253 0.24006 0.24457 0.24715 0.25285 Beta virt. eigenvalues -- 0.25728 0.26135 0.26592 0.27812 0.28005 Beta virt. eigenvalues -- 0.28259 0.28690 0.29186 0.29682 0.29878 Beta virt. eigenvalues -- 0.30366 0.30571 0.31777 0.32224 0.32516 Beta virt. eigenvalues -- 0.33282 0.33688 0.33990 0.34496 0.35161 Beta virt. eigenvalues -- 0.35410 0.35801 0.36306 0.37414 0.37597 Beta virt. eigenvalues -- 0.38012 0.38452 0.38981 0.39406 0.39967 Beta virt. eigenvalues -- 0.40333 0.40837 0.41679 0.42120 0.43086 Beta virt. eigenvalues -- 0.43273 0.43534 0.44278 0.44633 0.45342 Beta virt. eigenvalues -- 0.45794 0.46047 0.46182 0.46536 0.47025 Beta virt. eigenvalues -- 0.47789 0.48410 0.48448 0.49529 0.49881 Beta virt. eigenvalues -- 0.50445 0.50772 0.51193 0.52336 0.52953 Beta virt. eigenvalues -- 0.53194 0.53826 0.54411 0.55004 0.55689 Beta virt. eigenvalues -- 0.55777 0.56556 0.56820 0.57481 0.58156 Beta virt. eigenvalues -- 0.58827 0.59606 0.59804 0.60209 0.60582 Beta virt. eigenvalues -- 0.61464 0.62260 0.62709 0.63370 0.64163 Beta virt. eigenvalues -- 0.64580 0.66117 0.66702 0.66831 0.67993 Beta virt. eigenvalues -- 0.68784 0.69759 0.71066 0.71753 0.73208 Beta virt. eigenvalues -- 0.73831 0.74020 0.74768 0.75882 0.76326 Beta virt. eigenvalues -- 0.76940 0.77352 0.78355 0.79041 0.79979 Beta virt. eigenvalues -- 0.80193 0.80769 0.81414 0.81639 0.82649 Beta virt. eigenvalues -- 0.83154 0.83824 0.85004 0.85093 0.86156 Beta virt. eigenvalues -- 0.87415 0.87582 0.88419 0.89051 0.89521 Beta virt. eigenvalues -- 0.89614 0.90641 0.90800 0.91245 0.91808 Beta virt. eigenvalues -- 0.92747 0.93016 0.94083 0.94749 0.95035 Beta virt. eigenvalues -- 0.95270 0.96847 0.97560 0.97993 0.98580 Beta virt. eigenvalues -- 0.99505 1.00041 1.00608 1.01669 1.02070 Beta virt. eigenvalues -- 1.03020 1.03206 1.04178 1.04847 1.05177 Beta virt. eigenvalues -- 1.05324 1.06008 1.07201 1.07986 1.08460 Beta virt. eigenvalues -- 1.09182 1.10214 1.11027 1.11959 1.12220 Beta virt. eigenvalues -- 1.12816 1.12987 1.14492 1.14641 1.15565 Beta virt. eigenvalues -- 1.15634 1.16359 1.17576 1.18190 1.18638 Beta virt. eigenvalues -- 1.19671 1.20376 1.21364 1.21488 1.22231 Beta virt. eigenvalues -- 1.23303 1.24135 1.25952 1.26099 1.26532 Beta virt. eigenvalues -- 1.26887 1.27583 1.29292 1.29423 1.30646 Beta virt. eigenvalues -- 1.31295 1.32792 1.33385 1.34199 1.34875 Beta virt. eigenvalues -- 1.35400 1.36080 1.36820 1.37470 1.38489 Beta virt. eigenvalues -- 1.39636 1.41003 1.41653 1.42315 1.42997 Beta virt. eigenvalues -- 1.44198 1.44930 1.45434 1.45826 1.47077 Beta virt. eigenvalues -- 1.47506 1.48144 1.48701 1.49951 1.50436 Beta virt. eigenvalues -- 1.51540 1.52143 1.52615 1.54055 1.54365 Beta virt. eigenvalues -- 1.55675 1.55879 1.56732 1.57460 1.58359 Beta virt. eigenvalues -- 1.58581 1.59832 1.60089 1.60624 1.61663 Beta virt. eigenvalues -- 1.62348 1.62741 1.63616 1.64598 1.65294 Beta virt. eigenvalues -- 1.66225 1.66687 1.68241 1.68920 1.69423 Beta virt. eigenvalues -- 1.70221 1.70572 1.71541 1.71839 1.72115 Beta virt. eigenvalues -- 1.73594 1.73800 1.75057 1.75934 1.76130 Beta virt. eigenvalues -- 1.76999 1.78311 1.79098 1.80513 1.81034 Beta virt. eigenvalues -- 1.81602 1.82454 1.83590 1.85102 1.85682 Beta virt. eigenvalues -- 1.86295 1.87260 1.88227 1.89695 1.90998 Beta virt. eigenvalues -- 1.91418 1.92173 1.92975 1.94709 1.96606 Beta virt. eigenvalues -- 1.96787 1.97778 1.98011 1.98958 2.00280 Beta virt. eigenvalues -- 2.01226 2.03423 2.03905 2.05327 2.06697 Beta virt. eigenvalues -- 2.06989 2.07609 2.09251 2.10077 2.10870 Beta virt. eigenvalues -- 2.12358 2.13099 2.14658 2.14993 2.15520 Beta virt. eigenvalues -- 2.17036 2.17696 2.19172 2.20009 2.20609 Beta virt. eigenvalues -- 2.21855 2.23968 2.24750 2.25758 2.28366 Beta virt. eigenvalues -- 2.28584 2.29911 2.30207 2.31026 2.32771 Beta virt. eigenvalues -- 2.33471 2.34435 2.36274 2.36580 2.38194 Beta virt. eigenvalues -- 2.39372 2.42012 2.42624 2.44150 2.44581 Beta virt. eigenvalues -- 2.46815 2.47677 2.49302 2.49513 2.52487 Beta virt. eigenvalues -- 2.55065 2.55790 2.57173 2.58917 2.60318 Beta virt. eigenvalues -- 2.61304 2.63494 2.64023 2.66009 2.67494 Beta virt. eigenvalues -- 2.69553 2.70896 2.71471 2.72696 2.73693 Beta virt. eigenvalues -- 2.77169 2.80080 2.81369 2.83759 2.85667 Beta virt. eigenvalues -- 2.87175 2.89092 2.90452 2.91494 2.92483 Beta virt. eigenvalues -- 2.94288 2.94544 2.98427 2.99684 3.00645 Beta virt. eigenvalues -- 3.03567 3.06472 3.07038 3.10773 3.11752 Beta virt. eigenvalues -- 3.15788 3.17067 3.18879 3.20015 3.21043 Beta virt. eigenvalues -- 3.23506 3.24437 3.25015 3.26263 3.28515 Beta virt. eigenvalues -- 3.29793 3.30717 3.32602 3.33662 3.35935 Beta virt. eigenvalues -- 3.37128 3.38361 3.38451 3.41040 3.41352 Beta virt. eigenvalues -- 3.43558 3.44418 3.45140 3.46558 3.47680 Beta virt. eigenvalues -- 3.48801 3.50078 3.50955 3.51694 3.53606 Beta virt. eigenvalues -- 3.54090 3.55877 3.58329 3.59257 3.60651 Beta virt. eigenvalues -- 3.61855 3.63607 3.65175 3.67458 3.67973 Beta virt. eigenvalues -- 3.70741 3.71553 3.72052 3.72824 3.74051 Beta virt. eigenvalues -- 3.75457 3.76191 3.77066 3.78682 3.79484 Beta virt. eigenvalues -- 3.81288 3.82261 3.84407 3.84575 3.85332 Beta virt. eigenvalues -- 3.86449 3.88839 3.89475 3.90720 3.92360 Beta virt. eigenvalues -- 3.92958 3.95284 3.96347 3.96961 3.98308 Beta virt. eigenvalues -- 4.00455 4.02051 4.02684 4.05349 4.06626 Beta virt. eigenvalues -- 4.07455 4.08744 4.09266 4.11987 4.13085 Beta virt. eigenvalues -- 4.13678 4.14310 4.17124 4.19161 4.20096 Beta virt. eigenvalues -- 4.21710 4.22685 4.24969 4.27664 4.28513 Beta virt. eigenvalues -- 4.29118 4.29883 4.31156 4.32681 4.33588 Beta virt. eigenvalues -- 4.36449 4.38074 4.38831 4.39922 4.42224 Beta virt. eigenvalues -- 4.43182 4.43895 4.44587 4.46663 4.48984 Beta virt. eigenvalues -- 4.51787 4.53989 4.54252 4.56082 4.56916 Beta virt. eigenvalues -- 4.58686 4.59184 4.61414 4.63094 4.63524 Beta virt. eigenvalues -- 4.65220 4.67293 4.67448 4.67682 4.68599 Beta virt. eigenvalues -- 4.71142 4.72085 4.75224 4.75379 4.77091 Beta virt. eigenvalues -- 4.79658 4.81019 4.81688 4.85203 4.86157 Beta virt. eigenvalues -- 4.89319 4.90048 4.90642 4.93381 4.94398 Beta virt. eigenvalues -- 4.95675 4.97448 4.99817 5.00924 5.02490 Beta virt. eigenvalues -- 5.02846 5.06509 5.07342 5.09145 5.10118 Beta virt. eigenvalues -- 5.11372 5.13634 5.14913 5.17444 5.18310 Beta virt. eigenvalues -- 5.19697 5.20206 5.21320 5.22274 5.25090 Beta virt. eigenvalues -- 5.27855 5.30205 5.31725 5.32308 5.34040 Beta virt. eigenvalues -- 5.34881 5.38263 5.40327 5.41618 5.44287 Beta virt. eigenvalues -- 5.47875 5.48718 5.51659 5.52846 5.57899 Beta virt. eigenvalues -- 5.61104 5.61457 5.64046 5.65888 5.70504 Beta virt. eigenvalues -- 5.72115 5.77939 5.81497 5.84385 5.89300 Beta virt. eigenvalues -- 5.91607 5.93724 5.94384 5.97011 5.97833 Beta virt. eigenvalues -- 6.01848 6.04461 6.06130 6.07861 6.13256 Beta virt. eigenvalues -- 6.14874 6.16139 6.25450 6.29004 6.29509 Beta virt. eigenvalues -- 6.37047 6.38951 6.46496 6.46998 6.48049 Beta virt. eigenvalues -- 6.49945 6.55192 6.56801 6.57594 6.60337 Beta virt. eigenvalues -- 6.62163 6.65431 6.66019 6.68119 6.69177 Beta virt. eigenvalues -- 6.71369 6.73826 6.76842 6.78960 6.80619 Beta virt. eigenvalues -- 6.81100 6.91863 6.93909 6.97434 6.98422 Beta virt. eigenvalues -- 7.00378 7.01283 7.03415 7.04947 7.08051 Beta virt. eigenvalues -- 7.08805 7.12610 7.13273 7.15544 7.17173 Beta virt. eigenvalues -- 7.22339 7.30365 7.33837 7.36159 7.41599 Beta virt. eigenvalues -- 7.43211 7.47681 7.56208 7.65687 7.70358 Beta virt. eigenvalues -- 7.72436 7.89254 7.94711 8.02544 8.20992 Beta virt. eigenvalues -- 8.41893 8.47870 14.26583 15.19953 15.50977 Beta virt. eigenvalues -- 15.69405 17.15077 17.67692 18.19102 18.52735 Beta virt. eigenvalues -- 19.16658 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.101361 0.349163 0.456464 0.381170 -0.262982 -0.057865 2 H 0.349163 0.362563 -0.008464 -0.026015 0.002264 -0.006995 3 H 0.456464 -0.008464 0.376340 0.008619 -0.011097 -0.018375 4 H 0.381170 -0.026015 0.008619 0.437113 -0.028573 0.009873 5 C -0.262982 0.002264 -0.011097 -0.028573 5.982518 0.360755 6 H -0.057865 -0.006995 -0.018375 0.009873 0.360755 0.585607 7 C -0.037158 0.007861 -0.021117 -0.080160 -0.180404 -0.155705 8 H 0.017404 -0.001200 -0.003678 0.005822 -0.027326 0.012452 9 C -0.022853 0.007171 0.003904 -0.008249 -0.074104 -0.003575 10 H 0.007134 0.002364 -0.000048 0.001146 -0.034286 0.000824 11 H -0.000679 -0.000861 0.000908 -0.001101 0.033252 -0.000362 12 C -0.010371 0.003552 -0.000029 0.000407 -0.032943 0.002282 13 H -0.001593 -0.000103 -0.000368 -0.000428 0.002608 0.000059 14 H 0.004099 0.000989 0.000280 0.000374 -0.003600 -0.001823 15 H -0.018199 -0.001665 -0.001598 -0.003984 0.003185 -0.001857 16 O 0.046616 -0.000851 0.005111 0.008424 -0.235077 -0.112701 17 O -0.014798 -0.000924 -0.001462 -0.000439 0.001101 0.028409 18 H 0.000392 0.001016 0.000075 -0.004172 -0.016701 -0.000597 19 O 0.053659 0.002170 0.002942 0.023686 -0.017455 0.010966 20 O 0.019760 0.006449 0.000663 -0.020375 -0.071077 0.004435 7 8 9 10 11 12 1 C -0.037158 0.017404 -0.022853 0.007134 -0.000679 -0.010371 2 H 0.007861 -0.001200 0.007171 0.002364 -0.000861 0.003552 3 H -0.021117 -0.003678 0.003904 -0.000048 0.000908 -0.000029 4 H -0.080160 0.005822 -0.008249 0.001146 -0.001101 0.000407 5 C -0.180404 -0.027326 -0.074104 -0.034286 0.033252 -0.032943 6 H -0.155705 0.012452 -0.003575 0.000824 -0.000362 0.002282 7 C 7.096860 0.286531 -0.727137 -0.068615 -0.173149 0.049817 8 H 0.286531 0.589014 -0.231477 -0.003413 -0.051057 0.007353 9 C -0.727137 -0.231477 6.315284 0.449955 0.524430 -0.015517 10 H -0.068615 -0.003413 0.449955 0.519792 -0.035295 -0.039643 11 H -0.173149 -0.051057 0.524430 -0.035295 0.528172 -0.082920 12 C 0.049817 0.007353 -0.015517 -0.039643 -0.082920 5.894154 13 H 0.014383 0.003022 0.026442 0.009481 -0.005654 0.337550 14 H -0.009762 -0.000299 -0.071157 -0.024505 0.001481 0.496519 15 H -0.005404 -0.002510 0.038263 -0.011998 0.006102 0.310555 16 O 0.123676 -0.006960 -0.006485 -0.001536 -0.000379 0.002099 17 O -0.225310 0.024888 0.039581 0.005692 0.001198 0.000434 18 H 0.023678 -0.017969 0.009250 0.001475 -0.000048 -0.000310 19 O -0.481696 -0.022284 0.097790 -0.004665 0.031595 0.001910 20 O -0.140513 -0.009832 0.032892 0.005433 -0.005689 -0.002948 13 14 15 16 17 18 1 C -0.001593 0.004099 -0.018199 0.046616 -0.014798 0.000392 2 H -0.000103 0.000989 -0.001665 -0.000851 -0.000924 0.001016 3 H -0.000368 0.000280 -0.001598 0.005111 -0.001462 0.000075 4 H -0.000428 0.000374 -0.003984 0.008424 -0.000439 -0.004172 5 C 0.002608 -0.003600 0.003185 -0.235077 0.001101 -0.016701 6 H 0.000059 -0.001823 -0.001857 -0.112701 0.028409 -0.000597 7 C 0.014383 -0.009762 -0.005404 0.123676 -0.225310 0.023678 8 H 0.003022 -0.000299 -0.002510 -0.006960 0.024888 -0.017969 9 C 0.026442 -0.071157 0.038263 -0.006485 0.039581 0.009250 10 H 0.009481 -0.024505 -0.011998 -0.001536 0.005692 0.001475 11 H -0.005654 0.001481 0.006102 -0.000379 0.001198 -0.000048 12 C 0.337550 0.496519 0.310555 0.002099 0.000434 -0.000310 13 H 0.356932 -0.022605 0.013403 0.000247 -0.000840 -0.000423 14 H -0.022605 0.437937 -0.020632 -0.000001 0.000142 -0.000054 15 H 0.013403 -0.020632 0.396126 0.001681 -0.000342 -0.000078 16 O 0.000247 -0.000001 0.001681 8.926533 -0.239142 0.012242 17 O -0.000840 0.000142 -0.000342 -0.239142 8.885983 0.003086 18 H -0.000423 -0.000054 -0.000078 0.012242 0.003086 0.543015 19 O 0.009501 -0.002359 0.000765 0.015164 0.019316 0.029936 20 O -0.000098 -0.000194 -0.001472 -0.009715 0.010889 0.202167 19 20 1 C 0.053659 0.019760 2 H 0.002170 0.006449 3 H 0.002942 0.000663 4 H 0.023686 -0.020375 5 C -0.017455 -0.071077 6 H 0.010966 0.004435 7 C -0.481696 -0.140513 8 H -0.022284 -0.009832 9 C 0.097790 0.032892 10 H -0.004665 0.005433 11 H 0.031595 -0.005689 12 C 0.001910 -0.002948 13 H 0.009501 -0.000098 14 H -0.002359 -0.000194 15 H 0.000765 -0.001472 16 O 0.015164 -0.009715 17 O 0.019316 0.010889 18 H 0.029936 0.202167 19 O 9.019447 -0.194311 20 O -0.194311 8.530365 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.018282 -0.012706 0.011655 -0.004486 -0.007116 -0.000739 2 H -0.012706 0.010269 -0.004751 -0.000066 0.009580 -0.000548 3 H 0.011655 -0.004751 0.005854 0.001124 -0.010890 -0.000400 4 H -0.004486 -0.000066 0.001124 -0.005501 0.005738 0.000254 5 C -0.007116 0.009580 -0.010890 0.005738 0.030247 0.001519 6 H -0.000739 -0.000548 -0.000400 0.000254 0.001519 0.007503 7 C -0.011301 -0.000701 -0.000779 0.001197 -0.010913 -0.019476 8 H -0.003146 -0.001184 0.000401 -0.000529 0.012020 -0.003659 9 C 0.005909 -0.001943 0.000413 0.000665 0.004462 0.007735 10 H -0.001204 0.000520 -0.000127 -0.000296 0.001161 -0.001403 11 H 0.001084 -0.000265 0.000060 0.000159 0.000435 0.001028 12 C 0.001276 -0.001083 0.000339 -0.000106 -0.000543 -0.000169 13 H -0.000322 0.000564 -0.000057 -0.000118 -0.000605 -0.000430 14 H 0.000297 -0.000248 0.000028 0.000053 -0.000338 0.000321 15 H -0.000759 0.000733 -0.000147 0.000010 0.001191 -0.000282 16 O 0.004955 -0.000193 0.001818 -0.000292 -0.013971 -0.004627 17 O 0.002902 -0.000781 -0.000322 0.001583 0.013600 0.011540 18 H -0.000688 0.000134 -0.000021 -0.000351 -0.002846 -0.000362 19 O -0.003350 0.003994 -0.001014 -0.001502 0.000928 0.001606 20 O 0.004218 -0.002202 0.000866 0.000795 0.003544 0.001073 7 8 9 10 11 12 1 C -0.011301 -0.003146 0.005909 -0.001204 0.001084 0.001276 2 H -0.000701 -0.001184 -0.001943 0.000520 -0.000265 -0.001083 3 H -0.000779 0.000401 0.000413 -0.000127 0.000060 0.000339 4 H 0.001197 -0.000529 0.000665 -0.000296 0.000159 -0.000106 5 C -0.010913 0.012020 0.004462 0.001161 0.000435 -0.000543 6 H -0.019476 -0.003659 0.007735 -0.001403 0.001028 -0.000169 7 C 0.993299 -0.006936 -0.186168 0.021776 -0.058970 0.002759 8 H -0.006936 -0.089638 0.015742 0.000109 0.004668 -0.002942 9 C -0.186168 0.015742 0.065262 -0.014568 0.029682 -0.004200 10 H 0.021776 0.000109 -0.014568 0.001015 -0.004813 0.001982 11 H -0.058970 0.004668 0.029682 -0.004813 0.019800 0.001325 12 C 0.002759 -0.002942 -0.004200 0.001982 0.001325 0.033381 13 H 0.003984 -0.000407 -0.002194 0.000715 -0.001623 -0.001665 14 H -0.002813 0.000144 0.000378 -0.000076 0.000864 0.003444 15 H -0.000211 -0.000590 0.000507 0.000587 -0.000654 -0.002865 16 O 0.018872 0.001187 -0.002729 0.000164 -0.000614 0.000136 17 O -0.139495 -0.037632 0.020770 -0.001222 0.003225 -0.000034 18 H 0.017116 -0.000139 -0.001870 0.000096 -0.000268 0.000036 19 O -0.096188 -0.000624 0.012713 -0.000352 0.005056 0.001273 20 O -0.036375 0.003193 0.010125 -0.000988 0.001685 0.000280 13 14 15 16 17 18 1 C -0.000322 0.000297 -0.000759 0.004955 0.002902 -0.000688 2 H 0.000564 -0.000248 0.000733 -0.000193 -0.000781 0.000134 3 H -0.000057 0.000028 -0.000147 0.001818 -0.000322 -0.000021 4 H -0.000118 0.000053 0.000010 -0.000292 0.001583 -0.000351 5 C -0.000605 -0.000338 0.001191 -0.013971 0.013600 -0.002846 6 H -0.000430 0.000321 -0.000282 -0.004627 0.011540 -0.000362 7 C 0.003984 -0.002813 -0.000211 0.018872 -0.139495 0.017116 8 H -0.000407 0.000144 -0.000590 0.001187 -0.037632 -0.000139 9 C -0.002194 0.000378 0.000507 -0.002729 0.020770 -0.001870 10 H 0.000715 -0.000076 0.000587 0.000164 -0.001222 0.000096 11 H -0.001623 0.000864 -0.000654 -0.000614 0.003225 -0.000268 12 C -0.001665 0.003444 -0.002865 0.000136 -0.000034 0.000036 13 H 0.000405 -0.001307 0.001245 0.000109 -0.000387 0.000057 14 H -0.001307 0.001273 -0.000575 -0.000010 0.000193 -0.000018 15 H 0.001245 -0.000575 0.001723 -0.000023 0.000042 0.000004 16 O 0.000109 -0.000010 -0.000023 0.089542 -0.042081 0.003230 17 O -0.000387 0.000193 0.000042 -0.042081 0.566843 -0.006931 18 H 0.000057 -0.000018 0.000004 0.003230 -0.006931 0.005110 19 O 0.000478 -0.000016 0.000554 -0.001339 0.012734 -0.002678 20 O -0.000399 0.000155 -0.000080 -0.005438 0.007851 -0.003730 19 20 1 C -0.003350 0.004218 2 H 0.003994 -0.002202 3 H -0.001014 0.000866 4 H -0.001502 0.000795 5 C 0.000928 0.003544 6 H 0.001606 0.001073 7 C -0.096188 -0.036375 8 H -0.000624 0.003193 9 C 0.012713 0.010125 10 H -0.000352 -0.000988 11 H 0.005056 0.001685 12 C 0.001273 0.000280 13 H 0.000478 -0.000399 14 H -0.000016 0.000155 15 H 0.000554 -0.000080 16 O -0.001339 -0.005438 17 O 0.012734 0.007851 18 H -0.002678 -0.003730 19 O 0.195289 -0.011074 20 O -0.011074 0.021920 Mulliken charges and spin densities: 1 2 1 C -1.010724 0.004760 2 H 0.301517 -0.000878 3 H 0.210931 0.004051 4 H 0.296863 -0.001668 5 C 0.609943 0.037204 6 H 0.344193 0.000485 7 C 0.703326 0.488677 8 H 0.431519 -0.109963 9 C -0.384408 -0.039310 10 H 0.220708 0.003075 11 H 0.230059 0.001862 12 C -0.921950 0.032627 13 H 0.258485 -0.001957 14 H 0.215170 0.001748 15 H 0.299658 0.000410 16 O -0.528945 0.048696 17 O -0.537460 0.412398 18 H 0.214021 0.005880 19 O -0.596076 0.116488 20 O -0.356830 -0.004584 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.201412 0.006265 5 C 0.954136 0.037689 7 C 0.703326 0.488677 9 C 0.066359 -0.034373 12 C -0.148638 0.032828 16 O -0.528945 0.048696 17 O -0.105941 0.302435 19 O -0.596076 0.116488 20 O -0.142809 0.001296 Electronic spatial extent (au): = 1226.7070 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.8544 Y= -0.7918 Z= -0.1901 Tot= 2.9683 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.5647 YY= -54.9860 ZZ= -56.7007 XY= -3.3731 XZ= 3.7661 YZ= 4.1274 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.4809 YY= 1.0978 ZZ= -0.6169 XY= -3.3731 XZ= 3.7661 YZ= 4.1274 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.1044 YYY= 1.8682 ZZZ= -3.0099 XYY= -8.3413 XXY= 10.5103 XXZ= -3.2681 XZZ= 2.6798 YZZ= 1.5051 YYZ= 4.2798 XYZ= -3.6974 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -780.0662 YYYY= -391.3276 ZZZZ= -379.2791 XXXY= -13.2882 XXXZ= 13.2546 YYYX= -3.3472 YYYZ= 3.8180 ZZZX= 5.0411 ZZZY= -3.9241 XXYY= -187.4659 XXZZ= -200.5793 YYZZ= -128.0609 XXYZ= 0.8884 YYXZ= -2.3334 ZZXY= 1.9663 N-N= 5.206308256993D+02 E-N=-2.207810966696D+03 KE= 4.949759705144D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.00154 1.72954 0.61714 0.57691 2 H(1) 0.00032 1.42341 0.50791 0.47480 3 H(1) 0.00207 9.23330 3.29467 3.07990 4 H(1) -0.00020 -0.88918 -0.31728 -0.29660 5 C(13) -0.01626 -18.27549 -6.52115 -6.09605 6 H(1) 0.00279 12.48115 4.45358 4.16326 7 C(13) 0.04324 48.60864 17.34477 16.21410 8 H(1) -0.01286 -57.47767 -20.50946 -19.17249 9 C(13) -0.00847 -9.52650 -3.39929 -3.17770 10 H(1) 0.00253 11.33067 4.04306 3.77950 11 H(1) 0.00247 11.05093 3.94325 3.68619 12 C(13) 0.01913 21.50139 7.67223 7.17209 13 H(1) -0.00048 -2.15445 -0.76876 -0.71865 14 H(1) 0.00069 3.09714 1.10514 1.03310 15 H(1) -0.00042 -1.85545 -0.66207 -0.61891 16 O(17) 0.04768 -28.90159 -10.31280 -9.64053 17 O(17) 0.04059 -24.60824 -8.78083 -8.20843 18 H(1) 0.00172 7.70506 2.74936 2.57013 19 O(17) 0.01918 -11.62478 -4.14801 -3.87761 20 O(17) 0.02635 -15.97041 -5.69864 -5.32715 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.005419 -0.004606 0.010025 2 Atom -0.002629 -0.001082 0.003711 3 Atom -0.002396 0.000421 0.001975 4 Atom -0.003051 -0.002851 0.005902 5 Atom 0.032751 0.001627 -0.034379 6 Atom -0.002763 0.009224 -0.006461 7 Atom -0.083871 -0.176088 0.259959 8 Atom 0.097049 -0.070831 -0.026219 9 Atom 0.014886 -0.009702 -0.005184 10 Atom 0.003947 -0.002982 -0.000965 11 Atom 0.007874 -0.004638 -0.003237 12 Atom 0.017000 -0.016832 -0.000168 13 Atom 0.003780 -0.003315 -0.000466 14 Atom 0.004997 -0.003441 -0.001557 15 Atom 0.001767 0.001274 -0.003041 16 Atom -0.165637 0.370086 -0.204449 17 Atom 0.353846 0.462830 -0.816676 18 Atom 0.002368 0.002629 -0.004997 19 Atom -0.277949 -0.231769 0.509718 20 Atom -0.039436 0.073779 -0.034343 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.002123 0.004374 0.008059 2 Atom -0.000841 -0.002765 0.004439 3 Atom 0.001255 0.000216 0.003232 4 Atom 0.001145 0.002277 0.001440 5 Atom 0.060457 0.002860 0.009979 6 Atom -0.003469 -0.000404 0.000698 7 Atom -0.148975 -0.326439 0.247317 8 Atom 0.059394 -0.094392 -0.020739 9 Atom -0.003062 -0.004430 0.000677 10 Atom -0.005563 0.006891 -0.004429 11 Atom 0.004779 0.005617 0.001055 12 Atom -0.012529 -0.026953 0.009115 13 Atom -0.000766 -0.004353 -0.001761 14 Atom -0.001488 0.001133 0.000154 15 Atom -0.003547 -0.002311 0.003368 16 Atom 0.046201 -0.016068 -0.117733 17 Atom 1.337603 -0.400252 -0.409190 18 Atom -0.006088 0.001160 -0.007161 19 Atom -0.068685 -0.170814 0.316887 20 Atom -0.027440 -0.022322 0.010853 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0082 -1.099 -0.392 -0.367 -0.1005 0.9186 -0.3822 1 C(13) Bbb -0.0066 -0.882 -0.315 -0.294 0.9670 -0.0002 -0.2547 Bcc 0.0148 1.981 0.707 0.661 0.2341 0.3952 0.8883 Baa -0.0043 -2.277 -0.812 -0.759 0.6040 -0.5889 0.5369 2 H(1) Bbb -0.0029 -1.547 -0.552 -0.516 0.7475 0.6523 -0.1254 Bcc 0.0072 3.823 1.364 1.275 -0.2764 0.4771 0.8342 Baa -0.0032 -1.703 -0.608 -0.568 0.7780 -0.5468 0.3094 3 H(1) Bbb -0.0015 -0.778 -0.278 -0.260 0.6136 0.5554 -0.5613 Bcc 0.0047 2.482 0.885 0.828 0.1351 0.6265 0.7676 Baa -0.0042 -2.225 -0.794 -0.742 0.8013 -0.5904 -0.0967 4 H(1) Bbb -0.0026 -1.371 -0.489 -0.457 0.5470 0.7885 -0.2811 Bcc 0.0067 3.596 1.283 1.199 0.2422 0.1723 0.9548 Baa -0.0481 -6.454 -2.303 -2.153 -0.5333 0.7331 -0.4221 5 C(13) Bbb -0.0321 -4.312 -1.539 -1.438 -0.3127 0.2928 0.9036 Bcc 0.0802 10.766 3.842 3.591 0.7860 0.6138 0.0731 Baa -0.0065 -3.475 -1.240 -1.159 0.0835 -0.0258 0.9962 6 H(1) Bbb -0.0037 -1.963 -0.700 -0.655 0.9621 0.2627 -0.0738 Bcc 0.0102 5.438 1.940 1.814 -0.2597 0.9645 0.0468 Baa -0.2880 -38.646 -13.790 -12.891 0.1582 0.9319 -0.3264 7 C(13) Bbb -0.2809 -37.693 -13.450 -12.573 0.8619 0.0310 0.5061 Bcc 0.5689 76.338 27.239 25.464 -0.4817 0.3614 0.7983 Baa -0.0932 -49.711 -17.738 -16.582 -0.4357 0.8256 -0.3586 8 H(1) Bbb -0.0714 -38.092 -13.592 -12.706 0.2806 0.5031 0.8174 Bcc 0.1646 87.803 31.330 29.288 0.8552 0.2555 -0.4509 Baa -0.0101 -1.353 -0.483 -0.451 0.1160 0.9927 -0.0324 9 C(13) Bbb -0.0061 -0.821 -0.293 -0.274 0.2074 0.0076 0.9782 Bcc 0.0162 2.174 0.776 0.725 0.9713 -0.1202 -0.2050 Baa -0.0065 -3.477 -1.241 -1.160 0.0276 0.7979 0.6022 10 H(1) Bbb -0.0056 -3.000 -1.071 -1.001 0.6786 0.4274 -0.5974 Bcc 0.0121 6.478 2.311 2.161 0.7340 -0.4251 0.5296 Baa -0.0067 -3.569 -1.273 -1.190 -0.4337 0.7683 0.4708 11 H(1) Bbb -0.0050 -2.646 -0.944 -0.883 -0.1397 -0.5735 0.8072 Bcc 0.0116 6.215 2.218 2.073 0.8902 0.2843 0.3561 Baa -0.0210 -2.817 -1.005 -0.940 0.2273 0.9653 -0.1283 12 C(13) Bbb -0.0199 -2.666 -0.951 -0.889 0.5833 -0.0295 0.8117 Bcc 0.0409 5.483 1.957 1.829 0.7798 -0.2594 -0.5698 Baa -0.0052 -2.750 -0.981 -0.917 0.3531 0.7195 0.5981 13 H(1) Bbb -0.0014 -0.723 -0.258 -0.241 -0.4027 0.6938 -0.5970 Bcc 0.0065 3.473 1.239 1.158 0.8445 0.0300 -0.5347 Baa -0.0038 -2.002 -0.714 -0.668 0.1860 0.9688 -0.1637 14 H(1) Bbb -0.0017 -0.891 -0.318 -0.297 -0.1235 0.1884 0.9743 Bcc 0.0054 2.893 1.032 0.965 0.9748 -0.1609 0.1547 Baa -0.0049 -2.618 -0.934 -0.873 0.0729 -0.4446 0.8928 15 H(1) Bbb -0.0018 -0.967 -0.345 -0.323 0.7571 0.6073 0.2406 Bcc 0.0067 3.585 1.279 1.196 -0.6492 0.6584 0.3809 Baa -0.2284 16.529 5.898 5.514 0.1151 0.1832 0.9763 16 O(17) Bbb -0.1690 12.230 4.364 4.079 0.9897 -0.1059 -0.0968 Bcc 0.3974 -28.759 -10.262 -9.593 0.0857 0.9774 -0.1935 Baa -0.9412 68.103 24.301 22.717 0.4435 -0.1659 0.8808 17 O(17) Bbb -0.9279 67.139 23.957 22.395 -0.5866 0.6893 0.4252 Bcc 1.8690 -135.242 -48.258 -45.112 0.6776 0.7052 -0.2084 Baa -0.0098 -5.202 -1.856 -1.735 0.2069 0.5641 0.7993 18 H(1) Bbb -0.0012 -0.650 -0.232 -0.217 0.7956 0.3785 -0.4730 Bcc 0.0110 5.853 2.088 1.952 -0.5694 0.7338 -0.3705 Baa -0.3495 25.290 9.024 8.436 0.1419 0.9376 -0.3176 19 O(17) Bbb -0.3132 22.663 8.087 7.559 0.9711 -0.0696 0.2284 Bcc 0.6627 -47.952 -17.111 -15.995 -0.1920 0.3408 0.9203 Baa -0.0608 4.401 1.570 1.468 0.7817 0.1099 0.6139 20 O(17) Bbb -0.0214 1.548 0.552 0.516 -0.5750 -0.2545 0.7776 Bcc 0.0822 -5.949 -2.123 -1.984 -0.2416 0.9608 0.1357 --------------------------------------------------------------------------------- 1\1\GINC-NODE225\FTS\UwB97XD\Aug-CC-pVTZ\C5H11O4(2)\ROOT\26-Aug-2017\0 \\# opt=(ts,calcfc,noeigentest) freq int=ultrafine wb97xd/aug-cc-pvtz\ \Titel\\0,2\C,0.4229370256,1.4538760614,-1.4044828062\H,-0.5988547648, 1.675745705,-1.7079497679\H,1.0087419475,2.3687937589,-1.4820387496\H, 0.8362422702,0.7074558309,-2.0767417821\C,0.4384775666,0.9618292547,0. 0233728846\H,0.0096925921,1.7060042197,0.7041188386\C,-0.3284133417,-0 .3520036609,0.3417179732\H,0.5792885883,-0.5608735443,1.2787041425\C,- 1.7114822572,-0.2386479364,0.9258897202\H,-1.6267831884,0.320546075,1. 8587651748\H,-2.0558591249,-1.2408238598,1.1822682425\C,-2.7243110667, 0.4401761976,0.0013034798\H,-2.7907669717,-0.0786556659,-0.9539735787\ H,-3.7120994496,0.4376883397,0.4597898661\H,-2.4511618371,1.4779174354 ,-0.1909901729\O,1.774455713,0.6963100092,0.4098538098\O,1.6704678796, -0.0028584585,1.6097378435\H,1.5098326293,-1.7267286496,-0.3723312786\ O,-0.335559283,-1.3535347447,-0.5912242601\O,0.9509280728,-1.571478367 4,-1.1480095792\\Version=EM64L-G09RevD.01\State=2-A\HF=-497.8128588\S2 =0.75933\S2-1=0.\S2A=0.750045\RMSD=9.128e-09\RMSF=3.039e-06\Dipole=-1. 1219816,0.3230467,-0.0236236\Quadrupole=-0.3383476,1.859191,-1.5208434 ,-1.952198,-3.2027305,-2.6527756\PG=C01 [X(C5H11O4)]\\@ THE NUMBERS ARE MEANINGLESS, BUT THE TRENDS ARE IMPORTANT. -- LARRY BURGGRAF Job cpu time: 8 days 21 hours 33 minutes 33.1 seconds. File lengths (MBytes): RWF= 1040 Int= 0 D2E= 0 Chk= 46 Scr= 1 Normal termination of Gaussian 09 at Sat Aug 26 04:48:55 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: "23-hp-rs-16ooh-avtz-14-ts040.chk" ----- Titel ----- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. C,0,0.4229370256,1.4538760614,-1.4044828062 H,0,-0.5988547648,1.675745705,-1.7079497679 H,0,1.0087419475,2.3687937589,-1.4820387496 H,0,0.8362422702,0.7074558309,-2.0767417821 C,0,0.4384775666,0.9618292547,0.0233728846 H,0,0.0096925921,1.7060042197,0.7041188386 C,0,-0.3284133417,-0.3520036609,0.3417179732 H,0,0.5792885883,-0.5608735443,1.2787041425 C,0,-1.7114822572,-0.2386479364,0.9258897202 H,0,-1.6267831884,0.320546075,1.8587651748 H,0,-2.0558591249,-1.2408238598,1.1822682425 C,0,-2.7243110667,0.4401761976,0.0013034798 H,0,-2.7907669717,-0.0786556659,-0.9539735787 H,0,-3.7120994496,0.4376883397,0.4597898661 H,0,-2.4511618371,1.4779174354,-0.1909901729 O,0,1.774455713,0.6963100092,0.4098538098 O,0,1.6704678796,-0.0028584585,1.6097378435 H,0,1.5098326293,-1.7267286496,-0.3723312786 O,0,-0.335559283,-1.3535347447,-0.5912242601 O,0,0.9509280728,-1.5714783674,-1.1480095792 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0888 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0892 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0862 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.5103 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.0959 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.5542 calculate D2E/DX2 analytically ! ! R7 R(5,16) 1.4159 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.3212 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.5057 calculate D2E/DX2 analytically ! ! R10 R(7,19) 1.3688 calculate D2E/DX2 analytically ! ! R11 R(8,17) 1.2695 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.0909 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.0903 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.5302 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.0891 calculate D2E/DX2 analytically ! ! R16 R(12,14) 1.089 calculate D2E/DX2 analytically ! ! R17 R(12,15) 1.0902 calculate D2E/DX2 analytically ! ! R18 R(16,17) 1.3926 calculate D2E/DX2 analytically ! ! R19 R(18,20) 0.9686 calculate D2E/DX2 analytically ! ! R20 R(19,20) 1.4186 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 108.285 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 108.9428 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 109.8497 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 109.1788 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 109.6001 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 110.935 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 111.2224 calculate D2E/DX2 analytically ! ! A8 A(1,5,7) 117.6428 calculate D2E/DX2 analytically ! ! A9 A(1,5,16) 109.1995 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 104.6981 calculate D2E/DX2 analytically ! ! A11 A(6,5,16) 109.0843 calculate D2E/DX2 analytically ! ! A12 A(7,5,16) 104.5453 calculate D2E/DX2 analytically ! ! A13 A(5,7,8) 86.5546 calculate D2E/DX2 analytically ! ! A14 A(5,7,9) 117.9745 calculate D2E/DX2 analytically ! ! A15 A(5,7,19) 118.7835 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 111.5829 calculate D2E/DX2 analytically ! ! A17 A(8,7,19) 111.796 calculate D2E/DX2 analytically ! ! A18 A(9,7,19) 108.3453 calculate D2E/DX2 analytically ! ! A19 A(7,8,17) 134.9086 calculate D2E/DX2 analytically ! ! A20 A(7,9,10) 107.4004 calculate D2E/DX2 analytically ! ! A21 A(7,9,11) 108.1907 calculate D2E/DX2 analytically ! ! A22 A(7,9,12) 114.015 calculate D2E/DX2 analytically ! ! A23 A(10,9,11) 107.1341 calculate D2E/DX2 analytically ! ! A24 A(10,9,12) 109.9186 calculate D2E/DX2 analytically ! ! A25 A(11,9,12) 109.9252 calculate D2E/DX2 analytically ! ! A26 A(9,12,13) 111.041 calculate D2E/DX2 analytically ! ! A27 A(9,12,14) 110.1802 calculate D2E/DX2 analytically ! ! A28 A(9,12,15) 111.2857 calculate D2E/DX2 analytically ! ! A29 A(13,12,14) 108.2306 calculate D2E/DX2 analytically ! ! A30 A(13,12,15) 108.3031 calculate D2E/DX2 analytically ! ! A31 A(14,12,15) 107.68 calculate D2E/DX2 analytically ! ! A32 A(5,16,17) 105.0036 calculate D2E/DX2 analytically ! ! A33 A(8,17,16) 93.4508 calculate D2E/DX2 analytically ! ! A34 A(7,19,20) 112.0359 calculate D2E/DX2 analytically ! ! A35 A(18,20,19) 103.5086 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,6) -58.7129 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,7) 61.9934 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,16) -179.1524 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,6) 60.1442 calculate D2E/DX2 analytically ! ! D5 D(3,1,5,7) -179.1496 calculate D2E/DX2 analytically ! ! D6 D(3,1,5,16) -60.2954 calculate D2E/DX2 analytically ! ! D7 D(4,1,5,6) -179.2189 calculate D2E/DX2 analytically ! ! D8 D(4,1,5,7) -58.5127 calculate D2E/DX2 analytically ! ! D9 D(4,1,5,16) 60.3415 calculate D2E/DX2 analytically ! ! D10 D(1,5,7,8) 148.8718 calculate D2E/DX2 analytically ! ! D11 D(1,5,7,9) -98.4664 calculate D2E/DX2 analytically ! ! D12 D(1,5,7,19) 35.834 calculate D2E/DX2 analytically ! ! D13 D(6,5,7,8) -87.0837 calculate D2E/DX2 analytically ! ! D14 D(6,5,7,9) 25.5781 calculate D2E/DX2 analytically ! ! D15 D(6,5,7,19) 159.8786 calculate D2E/DX2 analytically ! ! D16 D(16,5,7,8) 27.5788 calculate D2E/DX2 analytically ! ! D17 D(16,5,7,9) 140.2406 calculate D2E/DX2 analytically ! ! D18 D(16,5,7,19) -85.459 calculate D2E/DX2 analytically ! ! D19 D(1,5,16,17) -167.9878 calculate D2E/DX2 analytically ! ! D20 D(6,5,16,17) 70.2713 calculate D2E/DX2 analytically ! ! D21 D(7,5,16,17) -41.268 calculate D2E/DX2 analytically ! ! D22 D(5,7,8,17) -8.1329 calculate D2E/DX2 analytically ! ! D23 D(9,7,8,17) -126.9192 calculate D2E/DX2 analytically ! ! D24 D(19,7,8,17) 111.5657 calculate D2E/DX2 analytically ! ! D25 D(5,7,9,10) -58.7861 calculate D2E/DX2 analytically ! ! D26 D(5,7,9,11) -174.1243 calculate D2E/DX2 analytically ! ! D27 D(5,7,9,12) 63.2519 calculate D2E/DX2 analytically ! ! D28 D(8,7,9,10) 39.0841 calculate D2E/DX2 analytically ! ! D29 D(8,7,9,11) -76.254 calculate D2E/DX2 analytically ! ! D30 D(8,7,9,12) 161.1222 calculate D2E/DX2 analytically ! ! D31 D(19,7,9,10) 162.5784 calculate D2E/DX2 analytically ! ! D32 D(19,7,9,11) 47.2402 calculate D2E/DX2 analytically ! ! D33 D(19,7,9,12) -75.3836 calculate D2E/DX2 analytically ! ! D34 D(5,7,19,20) 44.5831 calculate D2E/DX2 analytically ! ! D35 D(8,7,19,20) -53.803 calculate D2E/DX2 analytically ! ! D36 D(9,7,19,20) -177.1689 calculate D2E/DX2 analytically ! ! D37 D(7,8,17,16) -15.3831 calculate D2E/DX2 analytically ! ! D38 D(7,9,12,13) 56.8461 calculate D2E/DX2 analytically ! ! D39 D(7,9,12,14) 176.7468 calculate D2E/DX2 analytically ! ! D40 D(7,9,12,15) -63.8834 calculate D2E/DX2 analytically ! ! D41 D(10,9,12,13) 177.4875 calculate D2E/DX2 analytically ! ! D42 D(10,9,12,14) -62.6117 calculate D2E/DX2 analytically ! ! D43 D(10,9,12,15) 56.758 calculate D2E/DX2 analytically ! ! D44 D(11,9,12,13) -64.8242 calculate D2E/DX2 analytically ! ! D45 D(11,9,12,14) 55.0766 calculate D2E/DX2 analytically ! ! D46 D(11,9,12,15) 174.4463 calculate D2E/DX2 analytically ! ! D47 D(5,16,17,8) 32.2562 calculate D2E/DX2 analytically ! ! D48 D(7,19,20,18) 54.825 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 0.422937 1.453876 -1.404483 2 1 0 -0.598855 1.675746 -1.707950 3 1 0 1.008742 2.368794 -1.482039 4 1 0 0.836242 0.707456 -2.076742 5 6 0 0.438478 0.961829 0.023373 6 1 0 0.009693 1.706004 0.704119 7 6 0 -0.328413 -0.352004 0.341718 8 1 0 0.579289 -0.560874 1.278704 9 6 0 -1.711482 -0.238648 0.925890 10 1 0 -1.626783 0.320546 1.858765 11 1 0 -2.055859 -1.240824 1.182268 12 6 0 -2.724311 0.440176 0.001303 13 1 0 -2.790767 -0.078656 -0.953974 14 1 0 -3.712099 0.437688 0.459790 15 1 0 -2.451162 1.477917 -0.190990 16 8 0 1.774456 0.696310 0.409854 17 8 0 1.670468 -0.002858 1.609738 18 1 0 1.509833 -1.726729 -0.372331 19 8 0 -0.335559 -1.353535 -0.591224 20 8 0 0.950928 -1.571478 -1.148010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088750 0.000000 3 H 1.089154 1.765140 0.000000 4 H 1.086230 1.770055 1.772984 0.000000 5 C 1.510339 2.140844 2.137993 2.152534 0.000000 6 H 2.163456 2.487834 2.493326 3.068138 1.095932 7 C 2.622012 2.895867 3.537911 2.885797 1.554227 8 H 3.359041 3.912875 4.048343 3.596346 1.978461 9 C 3.584832 3.440923 4.471744 4.049915 2.622596 10 H 4.016787 3.951539 4.722529 4.658799 2.836408 11 H 4.482981 4.356903 5.433199 4.772965 3.523696 12 C 3.592909 2.994285 4.455957 4.131253 3.205595 13 H 3.588803 2.907040 4.550289 3.877341 3.530699 14 H 4.648298 3.990510 5.457674 5.214804 4.206242 15 H 3.119870 2.402362 3.798868 3.867389 2.943181 16 O 2.385860 3.328211 2.638707 2.657730 1.415876 17 O 3.572665 4.355983 3.952429 3.845856 2.228223 18 H 3.516095 4.219866 4.272686 3.046965 2.921083 19 O 3.019646 3.239281 4.056652 2.797778 2.517493 20 O 3.081773 3.641404 3.954828 2.463582 2.837673 6 7 8 9 10 6 H 0.000000 7 C 2.116848 0.000000 8 H 2.406932 1.321171 0.000000 9 C 2.606395 1.505651 2.340072 0.000000 10 H 2.435314 2.107017 2.445429 1.090930 0.000000 11 H 3.630279 2.116742 2.723166 1.090267 1.754888 12 C 3.093711 2.546322 3.680710 1.530191 2.160797 13 H 3.711719 2.795840 4.071199 2.173554 3.070133 14 H 3.939550 3.476620 4.481491 2.162672 2.513841 15 H 2.628507 2.852797 3.937042 2.177417 2.494114 16 O 2.054377 2.350673 1.940061 3.645847 3.716042 17 O 2.549222 2.392761 1.269502 3.458444 3.322419 18 H 3.897797 2.403931 2.225095 3.778443 4.359757 19 O 3.340343 1.368757 2.227530 2.331903 3.236086 20 O 3.880489 2.311519 2.654878 3.628488 4.389197 11 12 13 14 15 11 H 0.000000 12 C 2.160386 0.000000 13 H 2.540522 1.089108 0.000000 14 H 2.466275 1.089010 1.764707 0.000000 15 H 3.071426 1.090181 1.766464 1.759419 0.000000 16 O 4.361241 4.524535 4.827200 5.492874 4.339098 17 O 3.949785 4.700790 5.145967 5.521639 4.735309 18 H 3.920082 4.771064 4.642156 5.713642 5.098247 19 O 2.473340 3.045427 2.790152 3.964106 3.557117 20 O 3.818415 4.344543 4.033169 5.325936 4.667860 16 17 18 19 20 16 O 0.000000 17 O 1.392613 0.000000 18 H 2.559874 2.631754 0.000000 19 O 3.107440 3.269970 1.895431 0.000000 20 O 2.871933 3.253226 0.968583 1.418647 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.415240 -1.170557 -1.644022 2 1 0 0.608608 -1.333035 -1.976759 3 1 0 -0.998060 -2.058332 -1.885752 4 1 0 -0.827479 -0.317483 -2.175266 5 6 0 -0.438952 -0.939782 -0.151607 6 1 0 -0.011280 -1.792123 0.388467 7 6 0 0.322672 0.298192 0.398821 8 1 0 -0.590054 0.335658 1.353295 9 6 0 1.703273 0.085668 0.960747 10 1 0 1.615746 -0.630388 1.779118 11 1 0 2.043573 1.027102 1.392696 12 6 0 2.722405 -0.416285 -0.064386 13 1 0 2.791911 0.263990 -0.912061 14 1 0 3.707998 -0.493272 0.392366 15 1 0 2.453130 -1.403954 -0.439212 16 8 0 -1.777499 -0.749699 0.268947 17 8 0 -1.681195 -0.274394 1.574391 18 1 0 -1.516079 1.774213 -0.069409 19 8 0 0.331386 1.449420 -0.341513 20 8 0 -0.953063 1.760199 -0.857425 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9413560 1.2675001 1.1958389 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 520.6437999553 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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 = 520.6308256993 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.46D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-16ooh-avtz-14-ts040.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 = 0.7593 S= 0.5047 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) = -497.812858784 A.U. after 1 cycles NFock= 1 Conv=0.23D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7593 S= 0.5047 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7593, after 0.7500 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 667 NBasis= 667 NAE= 37 NBE= 36 NFC= 0 NFV= 0 NROrb= 667 NOA= 37 NOB= 36 NVA= 630 NVB= 631 **** Warning!!: The largest alpha MO coefficient is 0.84234691D+02 **** Warning!!: The largest beta MO coefficient is 0.83754786D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 7.31D-14 1.59D-09 XBig12= 8.29D+01 2.72D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 7.31D-14 1.59D-09 XBig12= 1.61D+01 4.39D-01. 60 vectors produced by pass 2 Test12= 7.31D-14 1.59D-09 XBig12= 1.06D+00 1.44D-01. 60 vectors produced by pass 3 Test12= 7.31D-14 1.59D-09 XBig12= 1.86D-02 1.63D-02. 60 vectors produced by pass 4 Test12= 7.31D-14 1.59D-09 XBig12= 2.92D-04 1.97D-03. 60 vectors produced by pass 5 Test12= 7.31D-14 1.59D-09 XBig12= 3.56D-06 1.41D-04. 60 vectors produced by pass 6 Test12= 7.31D-14 1.59D-09 XBig12= 5.04D-08 2.02D-05. 50 vectors produced by pass 7 Test12= 7.31D-14 1.59D-09 XBig12= 6.01D-10 2.27D-06. 9 vectors produced by pass 8 Test12= 7.31D-14 1.59D-09 XBig12= 5.99D-12 1.73D-07. 3 vectors produced by pass 9 Test12= 7.31D-14 1.59D-09 XBig12= 5.85D-14 1.90D-08. 3 vectors produced by pass 10 Test12= 7.31D-14 1.59D-09 XBig12= 2.65D-15 2.88D-09. 3 vectors produced by pass 11 Test12= 7.31D-14 1.59D-09 XBig12= 4.25D-15 6.61D-09. 1 vectors produced by pass 12 Test12= 7.31D-14 1.59D-09 XBig12= 7.01D-16 1.72D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 489 with 63 vectors. Isotropic polarizability for W= 0.000000 88.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.35909 -19.33102 -19.32300 -19.30884 -10.37630 Alpha occ. eigenvalues -- -10.36471 -10.31169 -10.29460 -10.28943 -1.27901 Alpha occ. eigenvalues -- -1.25021 -1.05747 -0.98936 -0.91028 -0.85857 Alpha occ. eigenvalues -- -0.80704 -0.74001 -0.70845 -0.64640 -0.63546 Alpha occ. eigenvalues -- -0.59868 -0.57990 -0.55392 -0.54618 -0.53768 Alpha occ. eigenvalues -- -0.51709 -0.50543 -0.49508 -0.47989 -0.47194 Alpha occ. eigenvalues -- -0.45833 -0.44581 -0.43529 -0.42570 -0.39722 Alpha occ. eigenvalues -- -0.34552 -0.30985 Alpha virt. eigenvalues -- 0.02671 0.03434 0.03944 0.04049 0.05268 Alpha virt. eigenvalues -- 0.05544 0.05818 0.06024 0.06899 0.07930 Alpha virt. eigenvalues -- 0.08170 0.08754 0.09512 0.10832 0.10982 Alpha virt. eigenvalues -- 0.11392 0.11642 0.12019 0.12148 0.12978 Alpha virt. eigenvalues -- 0.13272 0.13511 0.13991 0.14814 0.14904 Alpha virt. eigenvalues -- 0.15187 0.15601 0.16287 0.16804 0.17825 Alpha virt. eigenvalues -- 0.18583 0.19109 0.19419 0.20354 0.20478 Alpha virt. eigenvalues -- 0.20770 0.20905 0.21510 0.22108 0.22921 Alpha virt. eigenvalues -- 0.23944 0.24285 0.24502 0.25079 0.25534 Alpha virt. eigenvalues -- 0.26024 0.26370 0.27704 0.27887 0.28131 Alpha virt. eigenvalues -- 0.28518 0.28916 0.29268 0.29701 0.30238 Alpha virt. eigenvalues -- 0.30413 0.31563 0.32128 0.32403 0.33004 Alpha virt. eigenvalues -- 0.33618 0.33865 0.34432 0.35120 0.35312 Alpha virt. eigenvalues -- 0.35709 0.36106 0.37287 0.37379 0.37837 Alpha virt. eigenvalues -- 0.38379 0.38880 0.39134 0.39836 0.40197 Alpha virt. eigenvalues -- 0.40770 0.41571 0.41973 0.42971 0.43181 Alpha virt. eigenvalues -- 0.43455 0.44117 0.44525 0.45202 0.45659 Alpha virt. eigenvalues -- 0.45963 0.46130 0.46472 0.46970 0.47676 Alpha virt. eigenvalues -- 0.48269 0.48341 0.49448 0.49654 0.50199 Alpha virt. eigenvalues -- 0.50682 0.51113 0.52152 0.52823 0.53124 Alpha virt. eigenvalues -- 0.53763 0.54340 0.54883 0.55623 0.55722 Alpha virt. eigenvalues -- 0.56470 0.56746 0.57413 0.58003 0.58733 Alpha virt. eigenvalues -- 0.59440 0.59732 0.60085 0.60408 0.61340 Alpha virt. eigenvalues -- 0.62184 0.62603 0.63333 0.64052 0.64450 Alpha virt. eigenvalues -- 0.66010 0.66598 0.66756 0.67825 0.68671 Alpha virt. eigenvalues -- 0.69694 0.71010 0.71561 0.73106 0.73760 Alpha virt. eigenvalues -- 0.73889 0.74677 0.75804 0.76225 0.76812 Alpha virt. eigenvalues -- 0.77281 0.78253 0.78982 0.79872 0.80055 Alpha virt. eigenvalues -- 0.80697 0.81349 0.81577 0.82550 0.83039 Alpha virt. eigenvalues -- 0.83722 0.84898 0.85056 0.86012 0.87317 Alpha virt. eigenvalues -- 0.87529 0.88331 0.88994 0.89410 0.89538 Alpha virt. eigenvalues -- 0.90464 0.90649 0.91189 0.91670 0.92660 Alpha virt. eigenvalues -- 0.92907 0.94043 0.94566 0.94920 0.95183 Alpha virt. eigenvalues -- 0.96754 0.97518 0.97908 0.98535 0.99267 Alpha virt. eigenvalues -- 0.99991 1.00462 1.01588 1.01906 1.02914 Alpha virt. eigenvalues -- 1.03164 1.03944 1.04754 1.05100 1.05237 Alpha virt. eigenvalues -- 1.05907 1.07155 1.07959 1.08412 1.09102 Alpha virt. eigenvalues -- 1.10125 1.10901 1.11905 1.12163 1.12769 Alpha virt. eigenvalues -- 1.12889 1.14339 1.14537 1.15470 1.15550 Alpha virt. eigenvalues -- 1.16254 1.17455 1.18125 1.18546 1.19592 Alpha virt. eigenvalues -- 1.20201 1.21318 1.21433 1.22140 1.23192 Alpha virt. eigenvalues -- 1.24002 1.25784 1.26052 1.26414 1.26844 Alpha virt. eigenvalues -- 1.27504 1.29189 1.29274 1.30563 1.31184 Alpha virt. eigenvalues -- 1.32706 1.33325 1.34137 1.34795 1.35338 Alpha virt. eigenvalues -- 1.36006 1.36726 1.37380 1.38461 1.39555 Alpha virt. eigenvalues -- 1.40908 1.41564 1.42254 1.42907 1.44057 Alpha virt. eigenvalues -- 1.44764 1.45323 1.45741 1.46970 1.47393 Alpha virt. eigenvalues -- 1.48027 1.48510 1.49802 1.50272 1.51433 Alpha virt. eigenvalues -- 1.52000 1.52471 1.53869 1.54290 1.55574 Alpha virt. eigenvalues -- 1.55827 1.56552 1.57372 1.58199 1.58496 Alpha virt. eigenvalues -- 1.59725 1.59893 1.60430 1.61509 1.62234 Alpha virt. eigenvalues -- 1.62657 1.63450 1.64517 1.65186 1.66104 Alpha virt. eigenvalues -- 1.66609 1.68099 1.68784 1.69259 1.70120 Alpha virt. eigenvalues -- 1.70485 1.71432 1.71722 1.72004 1.73374 Alpha virt. eigenvalues -- 1.73713 1.74895 1.75754 1.75865 1.76878 Alpha virt. eigenvalues -- 1.78123 1.78888 1.80424 1.80877 1.81433 Alpha virt. eigenvalues -- 1.82374 1.83372 1.85017 1.85609 1.86039 Alpha virt. eigenvalues -- 1.87143 1.88070 1.89484 1.90757 1.91291 Alpha virt. eigenvalues -- 1.91993 1.92792 1.94547 1.96197 1.96652 Alpha virt. eigenvalues -- 1.97569 1.97847 1.98626 2.00057 2.00979 Alpha virt. eigenvalues -- 2.03235 2.03749 2.05158 2.06546 2.06775 Alpha virt. eigenvalues -- 2.07456 2.09180 2.09937 2.10645 2.12215 Alpha virt. eigenvalues -- 2.12946 2.14489 2.14788 2.15416 2.16938 Alpha virt. eigenvalues -- 2.17575 2.18836 2.19876 2.20464 2.21706 Alpha virt. eigenvalues -- 2.23761 2.24325 2.25601 2.28248 2.28354 Alpha virt. eigenvalues -- 2.29631 2.30002 2.30756 2.32512 2.33289 Alpha virt. eigenvalues -- 2.34237 2.36026 2.36333 2.37855 2.39095 Alpha virt. eigenvalues -- 2.41802 2.42417 2.43837 2.44219 2.46611 Alpha virt. eigenvalues -- 2.47433 2.48993 2.49225 2.52176 2.54745 Alpha virt. eigenvalues -- 2.55498 2.56971 2.58524 2.60009 2.60952 Alpha virt. eigenvalues -- 2.63195 2.63704 2.65728 2.67324 2.69364 Alpha virt. eigenvalues -- 2.70692 2.71215 2.72408 2.73399 2.76879 Alpha virt. eigenvalues -- 2.79824 2.81124 2.83459 2.85338 2.86944 Alpha virt. eigenvalues -- 2.88804 2.90168 2.91246 2.92260 2.94008 Alpha virt. eigenvalues -- 2.94224 2.98017 2.98931 3.00311 3.03363 Alpha virt. eigenvalues -- 3.06027 3.06775 3.10566 3.11401 3.15543 Alpha virt. eigenvalues -- 3.16825 3.18550 3.19742 3.20804 3.23309 Alpha virt. eigenvalues -- 3.24155 3.24866 3.26052 3.28233 3.29499 Alpha virt. eigenvalues -- 3.30462 3.32281 3.33319 3.35545 3.36781 Alpha virt. eigenvalues -- 3.37922 3.38274 3.40697 3.41072 3.43336 Alpha virt. eigenvalues -- 3.44317 3.44959 3.46215 3.47340 3.48472 Alpha virt. eigenvalues -- 3.49852 3.50692 3.51556 3.53312 3.53997 Alpha virt. eigenvalues -- 3.55517 3.58066 3.59077 3.60456 3.61506 Alpha virt. eigenvalues -- 3.63458 3.64953 3.67283 3.67689 3.70603 Alpha virt. eigenvalues -- 3.71381 3.71920 3.72661 3.73771 3.75234 Alpha virt. eigenvalues -- 3.75914 3.76698 3.78277 3.79170 3.81159 Alpha virt. eigenvalues -- 3.82075 3.84144 3.84346 3.84939 3.86298 Alpha virt. eigenvalues -- 3.88509 3.89106 3.90386 3.92101 3.92683 Alpha virt. eigenvalues -- 3.94682 3.96110 3.96682 3.98070 4.00048 Alpha virt. eigenvalues -- 4.01816 4.02471 4.05038 4.06344 4.07266 Alpha virt. eigenvalues -- 4.08445 4.08926 4.11745 4.12917 4.13501 Alpha virt. eigenvalues -- 4.14009 4.16941 4.18803 4.19868 4.21512 Alpha virt. eigenvalues -- 4.22486 4.24702 4.27392 4.28240 4.28839 Alpha virt. eigenvalues -- 4.29493 4.30818 4.32389 4.33350 4.36040 Alpha virt. eigenvalues -- 4.37581 4.38448 4.39657 4.41962 4.42507 Alpha virt. eigenvalues -- 4.43562 4.44387 4.46344 4.48693 4.51388 Alpha virt. eigenvalues -- 4.53733 4.54038 4.55810 4.56687 4.58532 Alpha virt. eigenvalues -- 4.58894 4.61312 4.62949 4.63242 4.65077 Alpha virt. eigenvalues -- 4.67193 4.67308 4.67537 4.68331 4.70959 Alpha virt. eigenvalues -- 4.71828 4.74922 4.75186 4.76736 4.79484 Alpha virt. eigenvalues -- 4.80849 4.81516 4.84959 4.85901 4.89205 Alpha virt. eigenvalues -- 4.89878 4.90406 4.93174 4.94209 4.95558 Alpha virt. eigenvalues -- 4.97282 4.99705 5.00791 5.02193 5.02733 Alpha virt. eigenvalues -- 5.06294 5.07230 5.08837 5.10015 5.11195 Alpha virt. eigenvalues -- 5.13514 5.14737 5.17282 5.18201 5.19541 Alpha virt. eigenvalues -- 5.20112 5.21116 5.22133 5.24828 5.27659 Alpha virt. eigenvalues -- 5.30037 5.31556 5.32145 5.33814 5.34770 Alpha virt. eigenvalues -- 5.38026 5.40107 5.41490 5.44049 5.47728 Alpha virt. eigenvalues -- 5.48608 5.51523 5.52725 5.57784 5.60806 Alpha virt. eigenvalues -- 5.61291 5.63808 5.65563 5.70262 5.71676 Alpha virt. eigenvalues -- 5.77669 5.81264 5.84226 5.88776 5.90926 Alpha virt. eigenvalues -- 5.93585 5.94218 5.96951 5.97774 6.01676 Alpha virt. eigenvalues -- 6.04281 6.05864 6.07635 6.12671 6.14497 Alpha virt. eigenvalues -- 6.15714 6.24661 6.28621 6.28882 6.36832 Alpha virt. eigenvalues -- 6.38439 6.45698 6.46767 6.47856 6.49578 Alpha virt. eigenvalues -- 6.54959 6.56385 6.57390 6.59675 6.61986 Alpha virt. eigenvalues -- 6.63866 6.65199 6.67763 6.68453 6.70646 Alpha virt. eigenvalues -- 6.73205 6.76415 6.78386 6.79522 6.80284 Alpha virt. eigenvalues -- 6.91365 6.93421 6.96328 6.97349 6.99443 Alpha virt. eigenvalues -- 7.00563 7.02853 7.04261 7.07273 7.07996 Alpha virt. eigenvalues -- 7.11928 7.12423 7.14637 7.15769 7.20217 Alpha virt. eigenvalues -- 7.29442 7.32822 7.35340 7.40854 7.42516 Alpha virt. eigenvalues -- 7.46751 7.54635 7.65200 7.68740 7.71808 Alpha virt. eigenvalues -- 7.88848 7.93818 8.00838 8.20839 8.41447 Alpha virt. eigenvalues -- 8.47575 14.25205 15.19613 15.50783 15.69061 Alpha virt. eigenvalues -- 17.14887 17.67513 18.18880 18.52536 19.16380 Beta occ. eigenvalues -- -19.35550 -19.33078 -19.32118 -19.29800 -10.37044 Beta occ. eigenvalues -- -10.36440 -10.31194 -10.29407 -10.28938 -1.27304 Beta occ. eigenvalues -- -1.23804 -1.05221 -0.97104 -0.90428 -0.85280 Beta occ. eigenvalues -- -0.79879 -0.73703 -0.70452 -0.63039 -0.62574 Beta occ. eigenvalues -- -0.58875 -0.57323 -0.55050 -0.53899 -0.53134 Beta occ. eigenvalues -- -0.51190 -0.49287 -0.49097 -0.47473 -0.46596 Beta occ. eigenvalues -- -0.44903 -0.44110 -0.42505 -0.41108 -0.37662 Beta occ. eigenvalues -- -0.32659 Beta virt. eigenvalues -- -0.05811 0.02731 0.03478 0.03981 0.04107 Beta virt. eigenvalues -- 0.05342 0.05598 0.05851 0.06058 0.06964 Beta virt. eigenvalues -- 0.08000 0.08309 0.08903 0.09627 0.10934 Beta virt. eigenvalues -- 0.11079 0.11460 0.11699 0.12111 0.12269 Beta virt. eigenvalues -- 0.13086 0.13457 0.13606 0.14145 0.14930 Beta virt. eigenvalues -- 0.14960 0.15361 0.15706 0.16374 0.16853 Beta virt. eigenvalues -- 0.17922 0.18673 0.19175 0.19462 0.20568 Beta virt. eigenvalues -- 0.20623 0.20888 0.21200 0.21721 0.22289 Beta virt. eigenvalues -- 0.23253 0.24006 0.24457 0.24715 0.25285 Beta virt. eigenvalues -- 0.25728 0.26135 0.26592 0.27812 0.28005 Beta virt. eigenvalues -- 0.28259 0.28690 0.29186 0.29682 0.29878 Beta virt. eigenvalues -- 0.30366 0.30571 0.31777 0.32224 0.32516 Beta virt. eigenvalues -- 0.33282 0.33688 0.33990 0.34496 0.35161 Beta virt. eigenvalues -- 0.35410 0.35801 0.36306 0.37414 0.37597 Beta virt. eigenvalues -- 0.38012 0.38452 0.38981 0.39406 0.39967 Beta virt. eigenvalues -- 0.40333 0.40837 0.41679 0.42120 0.43086 Beta virt. eigenvalues -- 0.43273 0.43534 0.44278 0.44633 0.45342 Beta virt. eigenvalues -- 0.45794 0.46047 0.46182 0.46536 0.47025 Beta virt. eigenvalues -- 0.47789 0.48410 0.48448 0.49529 0.49881 Beta virt. eigenvalues -- 0.50445 0.50772 0.51193 0.52336 0.52953 Beta virt. eigenvalues -- 0.53194 0.53826 0.54411 0.55004 0.55689 Beta virt. eigenvalues -- 0.55777 0.56556 0.56820 0.57481 0.58156 Beta virt. eigenvalues -- 0.58827 0.59606 0.59804 0.60209 0.60582 Beta virt. eigenvalues -- 0.61464 0.62260 0.62709 0.63370 0.64163 Beta virt. eigenvalues -- 0.64580 0.66117 0.66702 0.66831 0.67993 Beta virt. eigenvalues -- 0.68784 0.69759 0.71066 0.71753 0.73208 Beta virt. eigenvalues -- 0.73831 0.74020 0.74768 0.75882 0.76326 Beta virt. eigenvalues -- 0.76940 0.77352 0.78355 0.79041 0.79979 Beta virt. eigenvalues -- 0.80193 0.80769 0.81414 0.81639 0.82649 Beta virt. eigenvalues -- 0.83154 0.83824 0.85004 0.85093 0.86156 Beta virt. eigenvalues -- 0.87415 0.87582 0.88419 0.89051 0.89521 Beta virt. eigenvalues -- 0.89614 0.90641 0.90800 0.91245 0.91808 Beta virt. eigenvalues -- 0.92747 0.93016 0.94083 0.94749 0.95035 Beta virt. eigenvalues -- 0.95270 0.96847 0.97560 0.97993 0.98580 Beta virt. eigenvalues -- 0.99505 1.00041 1.00608 1.01669 1.02070 Beta virt. eigenvalues -- 1.03020 1.03206 1.04178 1.04847 1.05177 Beta virt. eigenvalues -- 1.05324 1.06008 1.07201 1.07986 1.08460 Beta virt. eigenvalues -- 1.09182 1.10214 1.11027 1.11959 1.12220 Beta virt. eigenvalues -- 1.12816 1.12987 1.14492 1.14641 1.15565 Beta virt. eigenvalues -- 1.15634 1.16359 1.17576 1.18190 1.18638 Beta virt. eigenvalues -- 1.19671 1.20376 1.21364 1.21488 1.22231 Beta virt. eigenvalues -- 1.23303 1.24135 1.25952 1.26099 1.26532 Beta virt. eigenvalues -- 1.26887 1.27583 1.29292 1.29423 1.30646 Beta virt. eigenvalues -- 1.31295 1.32792 1.33385 1.34199 1.34875 Beta virt. eigenvalues -- 1.35400 1.36080 1.36820 1.37470 1.38489 Beta virt. eigenvalues -- 1.39636 1.41003 1.41653 1.42315 1.42997 Beta virt. eigenvalues -- 1.44198 1.44930 1.45434 1.45826 1.47077 Beta virt. eigenvalues -- 1.47506 1.48144 1.48701 1.49951 1.50436 Beta virt. eigenvalues -- 1.51540 1.52143 1.52615 1.54055 1.54365 Beta virt. eigenvalues -- 1.55675 1.55879 1.56732 1.57460 1.58359 Beta virt. eigenvalues -- 1.58581 1.59832 1.60089 1.60624 1.61663 Beta virt. eigenvalues -- 1.62348 1.62741 1.63616 1.64598 1.65294 Beta virt. eigenvalues -- 1.66225 1.66687 1.68241 1.68920 1.69423 Beta virt. eigenvalues -- 1.70221 1.70572 1.71541 1.71839 1.72115 Beta virt. eigenvalues -- 1.73594 1.73800 1.75057 1.75934 1.76130 Beta virt. eigenvalues -- 1.76999 1.78311 1.79098 1.80513 1.81034 Beta virt. eigenvalues -- 1.81602 1.82454 1.83590 1.85102 1.85682 Beta virt. eigenvalues -- 1.86295 1.87260 1.88227 1.89695 1.90998 Beta virt. eigenvalues -- 1.91418 1.92173 1.92975 1.94709 1.96606 Beta virt. eigenvalues -- 1.96787 1.97778 1.98011 1.98958 2.00280 Beta virt. eigenvalues -- 2.01226 2.03423 2.03905 2.05327 2.06697 Beta virt. eigenvalues -- 2.06989 2.07609 2.09251 2.10077 2.10870 Beta virt. eigenvalues -- 2.12358 2.13099 2.14658 2.14993 2.15520 Beta virt. eigenvalues -- 2.17036 2.17696 2.19172 2.20009 2.20609 Beta virt. eigenvalues -- 2.21855 2.23968 2.24750 2.25758 2.28366 Beta virt. eigenvalues -- 2.28584 2.29911 2.30207 2.31026 2.32771 Beta virt. eigenvalues -- 2.33471 2.34435 2.36274 2.36580 2.38194 Beta virt. eigenvalues -- 2.39372 2.42012 2.42624 2.44150 2.44581 Beta virt. eigenvalues -- 2.46815 2.47677 2.49302 2.49513 2.52487 Beta virt. eigenvalues -- 2.55065 2.55790 2.57173 2.58917 2.60318 Beta virt. eigenvalues -- 2.61304 2.63494 2.64023 2.66009 2.67494 Beta virt. eigenvalues -- 2.69553 2.70896 2.71471 2.72696 2.73693 Beta virt. eigenvalues -- 2.77169 2.80080 2.81369 2.83759 2.85667 Beta virt. eigenvalues -- 2.87175 2.89092 2.90452 2.91494 2.92483 Beta virt. eigenvalues -- 2.94288 2.94544 2.98427 2.99684 3.00645 Beta virt. eigenvalues -- 3.03567 3.06472 3.07038 3.10773 3.11752 Beta virt. eigenvalues -- 3.15788 3.17067 3.18879 3.20015 3.21043 Beta virt. eigenvalues -- 3.23506 3.24437 3.25015 3.26263 3.28515 Beta virt. eigenvalues -- 3.29793 3.30717 3.32602 3.33662 3.35935 Beta virt. eigenvalues -- 3.37128 3.38361 3.38451 3.41040 3.41352 Beta virt. eigenvalues -- 3.43558 3.44418 3.45140 3.46558 3.47680 Beta virt. eigenvalues -- 3.48801 3.50078 3.50955 3.51694 3.53606 Beta virt. eigenvalues -- 3.54090 3.55877 3.58329 3.59257 3.60651 Beta virt. eigenvalues -- 3.61855 3.63607 3.65175 3.67458 3.67973 Beta virt. eigenvalues -- 3.70741 3.71553 3.72052 3.72824 3.74051 Beta virt. eigenvalues -- 3.75457 3.76191 3.77066 3.78682 3.79484 Beta virt. eigenvalues -- 3.81288 3.82261 3.84407 3.84575 3.85332 Beta virt. eigenvalues -- 3.86449 3.88839 3.89475 3.90720 3.92360 Beta virt. eigenvalues -- 3.92958 3.95284 3.96347 3.96961 3.98308 Beta virt. eigenvalues -- 4.00455 4.02051 4.02684 4.05349 4.06626 Beta virt. eigenvalues -- 4.07455 4.08744 4.09266 4.11987 4.13085 Beta virt. eigenvalues -- 4.13678 4.14310 4.17124 4.19161 4.20096 Beta virt. eigenvalues -- 4.21710 4.22685 4.24969 4.27664 4.28513 Beta virt. eigenvalues -- 4.29118 4.29883 4.31156 4.32681 4.33588 Beta virt. eigenvalues -- 4.36449 4.38074 4.38831 4.39922 4.42224 Beta virt. eigenvalues -- 4.43182 4.43895 4.44587 4.46663 4.48984 Beta virt. eigenvalues -- 4.51787 4.53989 4.54252 4.56082 4.56916 Beta virt. eigenvalues -- 4.58686 4.59184 4.61414 4.63094 4.63524 Beta virt. eigenvalues -- 4.65220 4.67293 4.67448 4.67682 4.68599 Beta virt. eigenvalues -- 4.71142 4.72085 4.75224 4.75379 4.77091 Beta virt. eigenvalues -- 4.79658 4.81019 4.81688 4.85203 4.86157 Beta virt. eigenvalues -- 4.89319 4.90048 4.90642 4.93381 4.94398 Beta virt. eigenvalues -- 4.95675 4.97448 4.99817 5.00924 5.02490 Beta virt. eigenvalues -- 5.02846 5.06509 5.07342 5.09145 5.10118 Beta virt. eigenvalues -- 5.11372 5.13634 5.14913 5.17444 5.18310 Beta virt. eigenvalues -- 5.19697 5.20206 5.21320 5.22274 5.25090 Beta virt. eigenvalues -- 5.27855 5.30205 5.31725 5.32308 5.34040 Beta virt. eigenvalues -- 5.34881 5.38263 5.40327 5.41618 5.44287 Beta virt. eigenvalues -- 5.47875 5.48718 5.51659 5.52846 5.57899 Beta virt. eigenvalues -- 5.61104 5.61457 5.64046 5.65888 5.70504 Beta virt. eigenvalues -- 5.72115 5.77939 5.81497 5.84385 5.89300 Beta virt. eigenvalues -- 5.91607 5.93724 5.94384 5.97011 5.97833 Beta virt. eigenvalues -- 6.01848 6.04461 6.06130 6.07861 6.13256 Beta virt. eigenvalues -- 6.14874 6.16139 6.25450 6.29004 6.29509 Beta virt. eigenvalues -- 6.37047 6.38951 6.46496 6.46998 6.48049 Beta virt. eigenvalues -- 6.49945 6.55192 6.56801 6.57594 6.60337 Beta virt. eigenvalues -- 6.62163 6.65431 6.66019 6.68119 6.69177 Beta virt. eigenvalues -- 6.71369 6.73826 6.76842 6.78960 6.80619 Beta virt. eigenvalues -- 6.81100 6.91863 6.93909 6.97434 6.98422 Beta virt. eigenvalues -- 7.00378 7.01283 7.03415 7.04947 7.08051 Beta virt. eigenvalues -- 7.08805 7.12610 7.13273 7.15544 7.17173 Beta virt. eigenvalues -- 7.22339 7.30365 7.33837 7.36159 7.41599 Beta virt. eigenvalues -- 7.43211 7.47681 7.56208 7.65687 7.70358 Beta virt. eigenvalues -- 7.72436 7.89254 7.94711 8.02544 8.20992 Beta virt. eigenvalues -- 8.41893 8.47870 14.26583 15.19953 15.50977 Beta virt. eigenvalues -- 15.69405 17.15077 17.67692 18.19102 18.52735 Beta virt. eigenvalues -- 19.16658 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.101361 0.349163 0.456464 0.381170 -0.262982 -0.057865 2 H 0.349163 0.362563 -0.008464 -0.026015 0.002264 -0.006995 3 H 0.456464 -0.008464 0.376340 0.008619 -0.011097 -0.018375 4 H 0.381170 -0.026015 0.008619 0.437113 -0.028573 0.009873 5 C -0.262982 0.002264 -0.011097 -0.028573 5.982517 0.360755 6 H -0.057865 -0.006995 -0.018375 0.009873 0.360755 0.585607 7 C -0.037158 0.007861 -0.021117 -0.080160 -0.180404 -0.155705 8 H 0.017404 -0.001200 -0.003678 0.005822 -0.027326 0.012452 9 C -0.022853 0.007171 0.003904 -0.008249 -0.074105 -0.003575 10 H 0.007134 0.002364 -0.000048 0.001146 -0.034286 0.000824 11 H -0.000679 -0.000861 0.000908 -0.001101 0.033252 -0.000362 12 C -0.010371 0.003552 -0.000029 0.000407 -0.032943 0.002282 13 H -0.001593 -0.000103 -0.000368 -0.000428 0.002608 0.000059 14 H 0.004099 0.000989 0.000280 0.000374 -0.003600 -0.001823 15 H -0.018199 -0.001665 -0.001598 -0.003984 0.003185 -0.001857 16 O 0.046616 -0.000851 0.005111 0.008424 -0.235077 -0.112701 17 O -0.014798 -0.000924 -0.001462 -0.000439 0.001101 0.028409 18 H 0.000392 0.001016 0.000075 -0.004172 -0.016701 -0.000597 19 O 0.053659 0.002170 0.002942 0.023686 -0.017455 0.010966 20 O 0.019760 0.006449 0.000663 -0.020375 -0.071077 0.004435 7 8 9 10 11 12 1 C -0.037158 0.017404 -0.022853 0.007134 -0.000679 -0.010371 2 H 0.007861 -0.001200 0.007171 0.002364 -0.000861 0.003552 3 H -0.021117 -0.003678 0.003904 -0.000048 0.000908 -0.000029 4 H -0.080160 0.005822 -0.008249 0.001146 -0.001101 0.000407 5 C -0.180404 -0.027326 -0.074105 -0.034286 0.033252 -0.032943 6 H -0.155705 0.012452 -0.003575 0.000824 -0.000362 0.002282 7 C 7.096858 0.286531 -0.727137 -0.068615 -0.173149 0.049817 8 H 0.286531 0.589015 -0.231477 -0.003413 -0.051057 0.007353 9 C -0.727137 -0.231477 6.315283 0.449955 0.524430 -0.015517 10 H -0.068615 -0.003413 0.449955 0.519792 -0.035295 -0.039643 11 H -0.173149 -0.051057 0.524430 -0.035295 0.528172 -0.082920 12 C 0.049817 0.007353 -0.015517 -0.039643 -0.082920 5.894153 13 H 0.014383 0.003022 0.026442 0.009481 -0.005654 0.337550 14 H -0.009762 -0.000299 -0.071157 -0.024505 0.001481 0.496519 15 H -0.005404 -0.002510 0.038263 -0.011998 0.006102 0.310555 16 O 0.123676 -0.006960 -0.006484 -0.001536 -0.000379 0.002099 17 O -0.225310 0.024888 0.039581 0.005692 0.001198 0.000434 18 H 0.023678 -0.017969 0.009250 0.001475 -0.000048 -0.000310 19 O -0.481696 -0.022284 0.097790 -0.004665 0.031595 0.001910 20 O -0.140513 -0.009832 0.032892 0.005433 -0.005689 -0.002948 13 14 15 16 17 18 1 C -0.001593 0.004099 -0.018199 0.046616 -0.014798 0.000392 2 H -0.000103 0.000989 -0.001665 -0.000851 -0.000924 0.001016 3 H -0.000368 0.000280 -0.001598 0.005111 -0.001462 0.000075 4 H -0.000428 0.000374 -0.003984 0.008424 -0.000439 -0.004172 5 C 0.002608 -0.003600 0.003185 -0.235077 0.001101 -0.016701 6 H 0.000059 -0.001823 -0.001857 -0.112701 0.028409 -0.000597 7 C 0.014383 -0.009762 -0.005404 0.123676 -0.225310 0.023678 8 H 0.003022 -0.000299 -0.002510 -0.006960 0.024888 -0.017969 9 C 0.026442 -0.071157 0.038263 -0.006484 0.039581 0.009250 10 H 0.009481 -0.024505 -0.011998 -0.001536 0.005692 0.001475 11 H -0.005654 0.001481 0.006102 -0.000379 0.001198 -0.000048 12 C 0.337550 0.496519 0.310555 0.002099 0.000434 -0.000310 13 H 0.356933 -0.022605 0.013403 0.000247 -0.000840 -0.000423 14 H -0.022605 0.437937 -0.020632 -0.000001 0.000142 -0.000054 15 H 0.013403 -0.020632 0.396126 0.001681 -0.000342 -0.000078 16 O 0.000247 -0.000001 0.001681 8.926534 -0.239143 0.012242 17 O -0.000840 0.000142 -0.000342 -0.239143 8.885982 0.003086 18 H -0.000423 -0.000054 -0.000078 0.012242 0.003086 0.543015 19 O 0.009501 -0.002359 0.000765 0.015164 0.019316 0.029936 20 O -0.000098 -0.000194 -0.001472 -0.009715 0.010889 0.202167 19 20 1 C 0.053659 0.019760 2 H 0.002170 0.006449 3 H 0.002942 0.000663 4 H 0.023686 -0.020375 5 C -0.017455 -0.071077 6 H 0.010966 0.004435 7 C -0.481696 -0.140513 8 H -0.022284 -0.009832 9 C 0.097790 0.032892 10 H -0.004665 0.005433 11 H 0.031595 -0.005689 12 C 0.001910 -0.002948 13 H 0.009501 -0.000098 14 H -0.002359 -0.000194 15 H 0.000765 -0.001472 16 O 0.015164 -0.009715 17 O 0.019316 0.010889 18 H 0.029936 0.202167 19 O 9.019447 -0.194311 20 O -0.194311 8.530365 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.018282 -0.012707 0.011655 -0.004486 -0.007116 -0.000739 2 H -0.012707 0.010269 -0.004751 -0.000066 0.009580 -0.000548 3 H 0.011655 -0.004751 0.005854 0.001124 -0.010890 -0.000400 4 H -0.004486 -0.000066 0.001124 -0.005501 0.005738 0.000254 5 C -0.007116 0.009580 -0.010890 0.005738 0.030246 0.001519 6 H -0.000739 -0.000548 -0.000400 0.000254 0.001519 0.007503 7 C -0.011301 -0.000701 -0.000779 0.001197 -0.010913 -0.019476 8 H -0.003146 -0.001184 0.000401 -0.000529 0.012020 -0.003659 9 C 0.005909 -0.001943 0.000413 0.000665 0.004462 0.007735 10 H -0.001204 0.000520 -0.000127 -0.000296 0.001161 -0.001403 11 H 0.001084 -0.000265 0.000060 0.000159 0.000435 0.001028 12 C 0.001276 -0.001083 0.000339 -0.000106 -0.000543 -0.000169 13 H -0.000322 0.000564 -0.000057 -0.000118 -0.000605 -0.000430 14 H 0.000297 -0.000248 0.000028 0.000053 -0.000338 0.000321 15 H -0.000759 0.000733 -0.000147 0.000010 0.001191 -0.000282 16 O 0.004955 -0.000193 0.001818 -0.000292 -0.013971 -0.004627 17 O 0.002902 -0.000781 -0.000322 0.001583 0.013600 0.011540 18 H -0.000688 0.000134 -0.000021 -0.000351 -0.002846 -0.000362 19 O -0.003350 0.003994 -0.001014 -0.001502 0.000928 0.001606 20 O 0.004218 -0.002202 0.000866 0.000795 0.003544 0.001073 7 8 9 10 11 12 1 C -0.011301 -0.003146 0.005909 -0.001204 0.001084 0.001276 2 H -0.000701 -0.001184 -0.001943 0.000520 -0.000265 -0.001083 3 H -0.000779 0.000401 0.000413 -0.000127 0.000060 0.000339 4 H 0.001197 -0.000529 0.000665 -0.000296 0.000159 -0.000106 5 C -0.010913 0.012020 0.004462 0.001161 0.000435 -0.000543 6 H -0.019476 -0.003659 0.007735 -0.001403 0.001028 -0.000169 7 C 0.993300 -0.006936 -0.186167 0.021776 -0.058970 0.002759 8 H -0.006936 -0.089639 0.015742 0.000109 0.004668 -0.002942 9 C -0.186167 0.015742 0.065261 -0.014568 0.029682 -0.004200 10 H 0.021776 0.000109 -0.014568 0.001015 -0.004813 0.001982 11 H -0.058970 0.004668 0.029682 -0.004813 0.019800 0.001325 12 C 0.002759 -0.002942 -0.004200 0.001982 0.001325 0.033381 13 H 0.003984 -0.000407 -0.002194 0.000715 -0.001623 -0.001665 14 H -0.002813 0.000144 0.000378 -0.000076 0.000864 0.003444 15 H -0.000211 -0.000590 0.000507 0.000587 -0.000654 -0.002865 16 O 0.018872 0.001187 -0.002729 0.000164 -0.000614 0.000136 17 O -0.139495 -0.037632 0.020770 -0.001222 0.003225 -0.000034 18 H 0.017116 -0.000139 -0.001870 0.000096 -0.000268 0.000036 19 O -0.096188 -0.000624 0.012713 -0.000352 0.005056 0.001273 20 O -0.036375 0.003193 0.010125 -0.000988 0.001685 0.000280 13 14 15 16 17 18 1 C -0.000322 0.000297 -0.000759 0.004955 0.002902 -0.000688 2 H 0.000564 -0.000248 0.000733 -0.000193 -0.000781 0.000134 3 H -0.000057 0.000028 -0.000147 0.001818 -0.000322 -0.000021 4 H -0.000118 0.000053 0.000010 -0.000292 0.001583 -0.000351 5 C -0.000605 -0.000338 0.001191 -0.013971 0.013600 -0.002846 6 H -0.000430 0.000321 -0.000282 -0.004627 0.011540 -0.000362 7 C 0.003984 -0.002813 -0.000211 0.018872 -0.139495 0.017116 8 H -0.000407 0.000144 -0.000590 0.001187 -0.037632 -0.000139 9 C -0.002194 0.000378 0.000507 -0.002729 0.020770 -0.001870 10 H 0.000715 -0.000076 0.000587 0.000164 -0.001222 0.000096 11 H -0.001623 0.000864 -0.000654 -0.000614 0.003225 -0.000268 12 C -0.001665 0.003444 -0.002865 0.000136 -0.000034 0.000036 13 H 0.000405 -0.001307 0.001245 0.000109 -0.000387 0.000057 14 H -0.001307 0.001273 -0.000575 -0.000010 0.000193 -0.000018 15 H 0.001245 -0.000575 0.001723 -0.000023 0.000042 0.000004 16 O 0.000109 -0.000010 -0.000023 0.089541 -0.042081 0.003230 17 O -0.000387 0.000193 0.000042 -0.042081 0.566843 -0.006931 18 H 0.000057 -0.000018 0.000004 0.003230 -0.006931 0.005110 19 O 0.000478 -0.000016 0.000554 -0.001339 0.012734 -0.002678 20 O -0.000399 0.000155 -0.000080 -0.005438 0.007851 -0.003730 19 20 1 C -0.003350 0.004218 2 H 0.003994 -0.002202 3 H -0.001014 0.000866 4 H -0.001502 0.000795 5 C 0.000928 0.003544 6 H 0.001606 0.001073 7 C -0.096188 -0.036375 8 H -0.000624 0.003193 9 C 0.012713 0.010125 10 H -0.000352 -0.000988 11 H 0.005056 0.001685 12 C 0.001273 0.000280 13 H 0.000478 -0.000399 14 H -0.000016 0.000155 15 H 0.000554 -0.000080 16 O -0.001339 -0.005438 17 O 0.012734 0.007851 18 H -0.002678 -0.003730 19 O 0.195289 -0.011074 20 O -0.011074 0.021920 Mulliken charges and spin densities: 1 2 1 C -1.010724 0.004760 2 H 0.301517 -0.000878 3 H 0.210931 0.004051 4 H 0.296863 -0.001668 5 C 0.609943 0.037204 6 H 0.344193 0.000485 7 C 0.703327 0.488678 8 H 0.431518 -0.109963 9 C -0.384408 -0.039310 10 H 0.220708 0.003075 11 H 0.230059 0.001862 12 C -0.921950 0.032627 13 H 0.258485 -0.001957 14 H 0.215169 0.001749 15 H 0.299658 0.000410 16 O -0.528946 0.048695 17 O -0.537459 0.412398 18 H 0.214021 0.005880 19 O -0.596076 0.116488 20 O -0.356830 -0.004584 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.201412 0.006265 5 C 0.954137 0.037688 7 C 0.703327 0.488678 9 C 0.066359 -0.034373 12 C -0.148638 0.032828 16 O -0.528946 0.048695 17 O -0.105941 0.302435 19 O -0.596076 0.116488 20 O -0.142809 0.001296 APT charges: 1 1 C 0.020620 2 H 0.014127 3 H 0.004088 4 H 0.030142 5 C 0.272322 6 H -0.038041 7 C 0.592299 8 H -0.192026 9 C 0.047220 10 H -0.006005 11 H -0.003690 12 C 0.038258 13 H 0.005146 14 H -0.018389 15 H -0.008627 16 O -0.306842 17 O -0.048898 18 H 0.225256 19 O -0.398197 20 O -0.228764 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.068978 5 C 0.234281 7 C 0.592299 9 C 0.037525 12 C 0.016389 16 O -0.306842 17 O -0.240924 19 O -0.398197 20 O -0.003508 Electronic spatial extent (au): = 1226.7070 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.8544 Y= -0.7918 Z= -0.1901 Tot= 2.9683 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.5647 YY= -54.9860 ZZ= -56.7007 XY= -3.3731 XZ= 3.7661 YZ= 4.1274 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.4809 YY= 1.0978 ZZ= -0.6169 XY= -3.3731 XZ= 3.7661 YZ= 4.1274 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.1044 YYY= 1.8682 ZZZ= -3.0099 XYY= -8.3413 XXY= 10.5103 XXZ= -3.2681 XZZ= 2.6798 YZZ= 1.5051 YYZ= 4.2798 XYZ= -3.6974 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -780.0662 YYYY= -391.3276 ZZZZ= -379.2791 XXXY= -13.2882 XXXZ= 13.2545 YYYX= -3.3472 YYYZ= 3.8180 ZZZX= 5.0411 ZZZY= -3.9241 XXYY= -187.4659 XXZZ= -200.5793 YYZZ= -128.0609 XXYZ= 0.8884 YYXZ= -2.3334 ZZXY= 1.9663 N-N= 5.206308256993D+02 E-N=-2.207810967876D+03 KE= 4.949759722469D+02 Exact polarizability: 100.538 2.866 81.272 -4.083 -1.556 83.652 Approx polarizability: 103.544 3.243 88.048 -4.450 -2.527 94.284 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.00154 1.72955 0.61715 0.57692 2 H(1) 0.00032 1.42343 0.50792 0.47481 3 H(1) 0.00207 9.23329 3.29467 3.07989 4 H(1) -0.00020 -0.88919 -0.31728 -0.29660 5 C(13) -0.01626 -18.27552 -6.52116 -6.09606 6 H(1) 0.00279 12.48110 4.45357 4.16325 7 C(13) 0.04324 48.60895 17.34488 16.21420 8 H(1) -0.01286 -57.47771 -20.50948 -19.17250 9 C(13) -0.00847 -9.52655 -3.39931 -3.17771 10 H(1) 0.00253 11.33073 4.04309 3.77952 11 H(1) 0.00247 11.05092 3.94324 3.68619 12 C(13) 0.01913 21.50144 7.67225 7.17211 13 H(1) -0.00048 -2.15446 -0.76876 -0.71865 14 H(1) 0.00069 3.09715 1.10514 1.03310 15 H(1) -0.00042 -1.85546 -0.66207 -0.61891 16 O(17) 0.04768 -28.90155 -10.31279 -9.64052 17 O(17) 0.04059 -24.60824 -8.78083 -8.20842 18 H(1) 0.00172 7.70511 2.74937 2.57015 19 O(17) 0.01918 -11.62472 -4.14799 -3.87759 20 O(17) 0.02635 -15.97037 -5.69862 -5.32714 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.005419 -0.004606 0.010025 2 Atom -0.002629 -0.001082 0.003711 3 Atom -0.002396 0.000421 0.001975 4 Atom -0.003051 -0.002851 0.005902 5 Atom 0.032751 0.001627 -0.034379 6 Atom -0.002763 0.009224 -0.006461 7 Atom -0.083871 -0.176088 0.259959 8 Atom 0.097049 -0.070831 -0.026219 9 Atom 0.014886 -0.009702 -0.005184 10 Atom 0.003947 -0.002982 -0.000965 11 Atom 0.007874 -0.004638 -0.003237 12 Atom 0.017000 -0.016832 -0.000168 13 Atom 0.003780 -0.003315 -0.000466 14 Atom 0.004997 -0.003441 -0.001557 15 Atom 0.001767 0.001274 -0.003041 16 Atom -0.165636 0.370084 -0.204449 17 Atom 0.353849 0.462827 -0.816676 18 Atom 0.002368 0.002629 -0.004997 19 Atom -0.277948 -0.231769 0.509718 20 Atom -0.039435 0.073778 -0.034343 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.002123 0.004374 0.008059 2 Atom -0.000841 -0.002765 0.004439 3 Atom 0.001255 0.000216 0.003232 4 Atom 0.001145 0.002277 0.001440 5 Atom 0.060457 0.002860 0.009979 6 Atom -0.003469 -0.000404 0.000698 7 Atom -0.148975 -0.326439 0.247317 8 Atom 0.059394 -0.094392 -0.020739 9 Atom -0.003062 -0.004430 0.000677 10 Atom -0.005563 0.006891 -0.004429 11 Atom 0.004779 0.005617 0.001055 12 Atom -0.012529 -0.026953 0.009115 13 Atom -0.000766 -0.004353 -0.001761 14 Atom -0.001488 0.001133 0.000154 15 Atom -0.003547 -0.002311 0.003368 16 Atom 0.046201 -0.016068 -0.117732 17 Atom 1.337603 -0.400252 -0.409189 18 Atom -0.006088 0.001160 -0.007161 19 Atom -0.068685 -0.170814 0.316886 20 Atom -0.027439 -0.022322 0.010853 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0082 -1.099 -0.392 -0.367 -0.1005 0.9186 -0.3822 1 C(13) Bbb -0.0066 -0.882 -0.315 -0.294 0.9670 -0.0002 -0.2547 Bcc 0.0148 1.981 0.707 0.661 0.2341 0.3952 0.8883 Baa -0.0043 -2.277 -0.812 -0.759 0.6040 -0.5889 0.5369 2 H(1) Bbb -0.0029 -1.547 -0.552 -0.516 0.7475 0.6523 -0.1254 Bcc 0.0072 3.823 1.364 1.275 -0.2764 0.4771 0.8342 Baa -0.0032 -1.703 -0.608 -0.568 0.7780 -0.5468 0.3094 3 H(1) Bbb -0.0015 -0.778 -0.278 -0.260 0.6136 0.5554 -0.5613 Bcc 0.0047 2.482 0.885 0.828 0.1351 0.6265 0.7676 Baa -0.0042 -2.225 -0.794 -0.742 0.8013 -0.5904 -0.0967 4 H(1) Bbb -0.0026 -1.371 -0.489 -0.457 0.5470 0.7885 -0.2811 Bcc 0.0067 3.596 1.283 1.199 0.2422 0.1723 0.9548 Baa -0.0481 -6.454 -2.303 -2.153 -0.5333 0.7331 -0.4221 5 C(13) Bbb -0.0321 -4.312 -1.539 -1.438 -0.3127 0.2928 0.9036 Bcc 0.0802 10.766 3.842 3.591 0.7860 0.6138 0.0731 Baa -0.0065 -3.475 -1.240 -1.159 0.0835 -0.0258 0.9962 6 H(1) Bbb -0.0037 -1.963 -0.700 -0.655 0.9621 0.2627 -0.0738 Bcc 0.0102 5.438 1.940 1.814 -0.2597 0.9645 0.0468 Baa -0.2880 -38.646 -13.790 -12.891 0.1582 0.9319 -0.3264 7 C(13) Bbb -0.2809 -37.693 -13.450 -12.573 0.8619 0.0310 0.5061 Bcc 0.5689 76.338 27.239 25.464 -0.4817 0.3614 0.7983 Baa -0.0932 -49.711 -17.738 -16.582 -0.4357 0.8256 -0.3586 8 H(1) Bbb -0.0714 -38.092 -13.592 -12.706 0.2806 0.5031 0.8174 Bcc 0.1646 87.803 31.330 29.288 0.8552 0.2555 -0.4509 Baa -0.0101 -1.353 -0.483 -0.451 0.1160 0.9927 -0.0324 9 C(13) Bbb -0.0061 -0.821 -0.293 -0.274 0.2074 0.0076 0.9782 Bcc 0.0162 2.174 0.776 0.725 0.9713 -0.1202 -0.2050 Baa -0.0065 -3.477 -1.241 -1.160 0.0276 0.7979 0.6022 10 H(1) Bbb -0.0056 -3.000 -1.071 -1.001 0.6786 0.4273 -0.5974 Bcc 0.0121 6.478 2.311 2.161 0.7340 -0.4251 0.5296 Baa -0.0067 -3.569 -1.273 -1.190 -0.4337 0.7683 0.4708 11 H(1) Bbb -0.0050 -2.646 -0.944 -0.883 -0.1397 -0.5735 0.8072 Bcc 0.0116 6.215 2.218 2.073 0.8902 0.2843 0.3561 Baa -0.0210 -2.817 -1.005 -0.940 0.2273 0.9653 -0.1283 12 C(13) Bbb -0.0199 -2.666 -0.951 -0.889 0.5833 -0.0295 0.8117 Bcc 0.0409 5.483 1.957 1.829 0.7798 -0.2594 -0.5698 Baa -0.0052 -2.750 -0.981 -0.917 0.3531 0.7195 0.5981 13 H(1) Bbb -0.0014 -0.723 -0.258 -0.241 -0.4027 0.6938 -0.5970 Bcc 0.0065 3.473 1.239 1.158 0.8445 0.0300 -0.5347 Baa -0.0038 -2.002 -0.714 -0.668 0.1860 0.9688 -0.1637 14 H(1) Bbb -0.0017 -0.891 -0.318 -0.297 -0.1235 0.1884 0.9743 Bcc 0.0054 2.893 1.032 0.965 0.9748 -0.1609 0.1547 Baa -0.0049 -2.618 -0.934 -0.873 0.0729 -0.4446 0.8928 15 H(1) Bbb -0.0018 -0.967 -0.345 -0.323 0.7571 0.6073 0.2406 Bcc 0.0067 3.585 1.279 1.196 -0.6492 0.6584 0.3809 Baa -0.2284 16.529 5.898 5.513 0.1151 0.1832 0.9763 16 O(17) Bbb -0.1690 12.229 4.364 4.079 0.9897 -0.1059 -0.0968 Bcc 0.3974 -28.758 -10.262 -9.593 0.0857 0.9774 -0.1935 Baa -0.9412 68.103 24.301 22.717 0.4435 -0.1659 0.8808 17 O(17) Bbb -0.9279 67.139 23.957 22.395 -0.5866 0.6893 0.4252 Bcc 1.8690 -135.242 -48.258 -45.112 0.6776 0.7052 -0.2084 Baa -0.0098 -5.202 -1.856 -1.735 0.2069 0.5641 0.7993 18 H(1) Bbb -0.0012 -0.650 -0.232 -0.217 0.7956 0.3785 -0.4730 Bcc 0.0110 5.853 2.088 1.952 -0.5694 0.7338 -0.3705 Baa -0.3495 25.290 9.024 8.436 0.1419 0.9376 -0.3176 19 O(17) Bbb -0.3132 22.663 8.087 7.559 0.9711 -0.0696 0.2284 Bcc 0.6627 -47.952 -17.111 -15.995 -0.1920 0.3408 0.9203 Baa -0.0608 4.401 1.570 1.468 0.7817 0.1099 0.6139 20 O(17) Bbb -0.0214 1.548 0.552 0.516 -0.5750 -0.2545 0.7776 Bcc 0.0822 -5.949 -2.123 -1.984 -0.2416 0.9608 0.1357 --------------------------------------------------------------------------------- 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 ----1988.2022 -6.9414 -0.0005 0.0005 0.0008 5.8254 Low frequencies --- 22.3826 83.8323 112.2916 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 11.6656387 29.6322212 8.0567263 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 -- -1988.2018 83.8222 112.2210 Red. masses -- 1.1190 2.5049 3.6687 Frc consts -- 2.6062 0.0104 0.0272 IR Inten -- 766.5775 0.5246 4.6408 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.05 -0.07 0.02 0.17 -0.09 0.06 2 1 0.00 0.00 0.01 -0.06 -0.17 0.04 0.17 -0.35 0.19 3 1 0.00 0.00 -0.02 -0.13 -0.02 0.03 -0.02 0.05 0.03 4 1 0.00 0.00 0.00 0.04 -0.04 0.00 0.44 -0.01 -0.02 5 6 0.01 -0.01 -0.01 -0.05 -0.04 0.02 0.04 -0.03 0.05 6 1 -0.01 0.00 0.00 -0.11 -0.06 0.04 -0.04 -0.02 0.14 7 6 -0.04 0.00 0.05 0.00 -0.07 0.02 0.03 -0.03 0.05 8 1 0.84 0.36 -0.39 0.00 -0.03 0.01 0.01 -0.02 0.02 9 6 0.00 0.00 -0.01 0.00 -0.10 0.02 0.08 0.01 -0.07 10 1 0.00 0.00 0.00 0.02 -0.31 -0.16 0.17 0.06 -0.01 11 1 -0.01 0.00 0.00 -0.09 -0.18 0.27 0.12 0.04 -0.16 12 6 0.00 0.00 0.00 0.08 0.25 -0.07 -0.02 -0.06 -0.14 13 1 0.00 0.00 0.00 0.07 0.49 0.12 -0.21 -0.19 -0.26 14 1 0.00 0.00 0.00 0.06 0.19 -0.05 0.06 0.12 -0.27 15 1 0.00 0.00 0.00 0.16 0.33 -0.36 0.03 -0.14 0.06 16 8 0.00 0.02 0.03 -0.05 0.05 -0.01 0.01 0.06 -0.10 17 8 -0.04 -0.04 -0.02 -0.05 0.06 -0.01 -0.13 0.15 -0.12 18 1 0.01 0.02 0.01 0.06 -0.02 -0.01 -0.07 -0.11 0.19 19 8 0.00 0.00 -0.01 0.05 -0.07 0.02 -0.06 0.00 0.09 20 8 0.00 0.00 0.00 0.07 -0.02 0.00 -0.10 -0.03 0.17 4 5 6 A A A Frequencies -- 154.4948 172.2110 213.2671 Red. masses -- 3.7626 1.1508 4.9340 Frc consts -- 0.0529 0.0201 0.1322 IR Inten -- 3.2157 0.9850 0.6105 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.02 -0.05 0.01 0.02 0.01 -0.03 0.13 -0.07 2 1 -0.11 -0.20 -0.07 0.08 0.61 -0.08 -0.04 0.05 -0.05 3 1 -0.24 0.09 -0.05 0.49 -0.29 0.01 -0.10 0.18 -0.09 4 1 0.06 0.07 -0.02 -0.49 -0.18 0.08 0.05 0.16 -0.07 5 6 0.01 -0.04 -0.04 0.00 -0.01 0.01 -0.02 0.07 -0.05 6 1 0.03 -0.04 -0.06 0.01 -0.01 0.01 -0.11 0.00 -0.10 7 6 0.03 -0.02 -0.12 0.01 -0.01 0.00 0.06 -0.03 0.02 8 1 0.05 0.05 -0.11 0.00 0.01 -0.01 0.17 -0.05 0.07 9 6 -0.01 0.01 0.00 0.01 -0.02 -0.01 0.07 -0.04 -0.01 10 1 -0.10 0.04 0.01 0.01 -0.03 -0.02 0.04 -0.05 -0.01 11 1 -0.08 0.03 0.02 0.01 -0.03 0.01 0.07 -0.05 0.02 12 6 0.15 -0.01 0.17 0.02 -0.01 -0.01 0.14 -0.05 0.06 13 1 0.43 0.06 0.26 0.02 0.01 0.00 0.41 0.08 0.19 14 1 0.03 -0.20 0.39 0.01 -0.01 -0.01 0.05 -0.31 0.22 15 1 0.10 0.06 0.00 0.02 0.00 -0.03 0.02 0.06 -0.15 16 8 0.02 -0.03 0.00 0.00 0.00 0.00 -0.01 0.19 -0.02 17 8 0.04 0.11 -0.05 -0.03 0.06 -0.03 0.07 0.05 0.03 18 1 0.09 0.03 0.38 0.01 -0.01 0.06 -0.23 -0.31 -0.17 19 8 -0.01 -0.07 -0.18 0.00 -0.02 -0.01 -0.12 0.05 0.13 20 8 -0.15 0.06 0.21 -0.02 -0.02 0.04 -0.12 -0.33 -0.09 7 8 9 A A A Frequencies -- 239.6712 249.9372 266.9387 Red. masses -- 1.8588 2.8434 2.6617 Frc consts -- 0.0629 0.1047 0.1117 IR Inten -- 1.2143 0.6792 0.9366 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.17 -0.02 -0.03 -0.17 0.00 0.22 0.03 0.07 2 1 0.05 0.14 0.05 0.01 -0.03 0.05 0.28 0.08 0.27 3 1 -0.01 0.24 -0.18 0.13 -0.29 0.09 0.31 0.01 -0.06 4 1 0.13 0.25 0.05 -0.15 -0.29 -0.12 0.30 0.02 -0.01 5 6 -0.03 -0.01 0.01 -0.09 0.01 -0.04 -0.04 0.04 0.06 6 1 -0.07 -0.06 -0.05 -0.20 0.02 0.07 -0.13 0.05 0.13 7 6 0.00 -0.05 0.02 0.00 -0.03 -0.04 -0.03 0.03 0.00 8 1 -0.02 0.00 0.02 0.05 -0.10 0.03 -0.06 0.02 0.05 9 6 0.00 0.00 0.02 0.02 0.02 -0.04 -0.04 -0.05 -0.03 10 1 0.05 0.03 0.05 0.04 0.09 0.01 -0.10 -0.13 -0.10 11 1 -0.05 0.04 -0.02 -0.05 0.07 -0.10 0.01 -0.12 0.07 12 6 0.01 0.03 0.02 0.12 0.01 0.06 -0.04 -0.02 -0.04 13 1 -0.35 -0.19 -0.20 -0.08 -0.21 -0.13 0.21 0.18 0.14 14 1 0.11 0.50 -0.12 0.15 0.41 0.06 -0.12 -0.36 0.06 15 1 0.27 -0.17 0.35 0.36 -0.17 0.34 -0.20 0.13 -0.32 16 8 -0.03 0.02 0.03 -0.07 0.19 -0.07 -0.05 0.11 0.00 17 8 -0.01 0.01 0.03 0.06 -0.14 0.03 0.04 -0.11 0.07 18 1 0.07 0.00 0.05 0.00 0.08 0.03 0.05 0.14 0.08 19 8 0.03 -0.12 -0.09 -0.02 0.02 0.03 -0.01 -0.06 -0.14 20 8 0.00 -0.07 0.00 -0.01 0.06 0.03 -0.06 0.03 0.01 10 11 12 A A A Frequencies -- 317.6823 322.5580 392.9897 Red. masses -- 2.6458 3.3332 1.7987 Frc consts -- 0.1573 0.2043 0.1637 IR Inten -- 0.3385 6.7767 57.5640 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.07 0.05 0.10 0.04 0.01 0.03 -0.01 -0.05 2 1 -0.04 0.09 0.03 0.16 0.05 0.18 0.04 0.05 -0.03 3 1 -0.06 0.11 -0.04 0.14 0.06 -0.15 0.07 -0.02 -0.13 4 1 -0.03 0.13 0.14 0.21 0.08 0.00 0.02 0.01 -0.01 5 6 -0.04 -0.04 0.06 -0.04 -0.03 0.02 0.00 -0.08 -0.03 6 1 -0.08 -0.06 0.05 0.03 -0.01 0.00 -0.07 -0.12 -0.04 7 6 0.00 -0.05 0.05 -0.05 -0.03 -0.06 -0.01 -0.09 -0.01 8 1 -0.09 -0.10 0.08 0.07 0.02 -0.04 0.13 -0.02 -0.01 9 6 0.12 0.14 -0.10 -0.03 -0.15 -0.12 -0.02 0.05 0.03 10 1 0.29 0.34 0.10 -0.12 -0.24 -0.20 0.05 0.14 0.11 11 1 0.08 0.28 -0.37 -0.04 -0.22 0.05 -0.08 0.13 -0.09 12 6 0.14 -0.02 -0.02 0.17 -0.05 0.01 -0.08 0.03 0.01 13 1 0.44 0.03 0.04 0.16 -0.12 -0.04 -0.05 0.06 0.05 14 1 0.04 -0.29 0.14 0.12 0.22 0.17 -0.07 -0.09 -0.03 15 1 -0.03 0.07 -0.14 0.44 -0.15 0.08 -0.18 0.07 -0.03 16 8 -0.06 -0.02 -0.01 -0.04 -0.12 0.10 0.01 0.05 0.00 17 8 -0.15 -0.08 0.00 -0.01 0.09 0.05 0.09 0.05 0.02 18 1 -0.01 -0.03 -0.08 -0.22 -0.20 -0.23 -0.24 -0.81 -0.17 19 8 0.00 -0.07 0.01 -0.10 0.07 0.06 -0.03 -0.08 0.03 20 8 0.06 0.06 -0.03 -0.03 0.15 -0.10 0.02 0.09 0.00 13 14 15 A A A Frequencies -- 424.2123 460.9269 591.5809 Red. masses -- 1.7867 3.4541 3.7899 Frc consts -- 0.1894 0.4324 0.7815 IR Inten -- 33.5188 12.9141 2.7543 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.02 0.08 -0.06 0.04 0.09 -0.03 0.08 0.22 2 1 -0.11 -0.01 -0.05 -0.14 0.07 -0.18 -0.06 0.16 0.12 3 1 -0.12 0.03 0.20 -0.17 0.11 0.09 -0.09 0.17 0.04 4 1 -0.12 0.01 0.10 -0.17 0.14 0.33 -0.05 0.22 0.47 5 6 0.05 0.07 0.05 0.13 -0.11 0.09 -0.02 -0.09 0.12 6 1 0.06 0.09 0.08 0.03 -0.17 0.08 -0.06 -0.01 0.27 7 6 0.03 0.09 0.02 0.00 -0.09 0.06 -0.05 -0.02 -0.13 8 1 -0.09 0.02 0.04 0.06 -0.07 0.07 0.06 0.08 -0.15 9 6 0.03 -0.06 0.02 0.02 -0.06 0.06 -0.18 0.01 -0.16 10 1 -0.07 -0.17 -0.09 0.01 -0.12 0.00 -0.18 0.08 -0.11 11 1 0.10 -0.16 0.18 0.02 -0.09 0.13 -0.24 0.06 -0.22 12 6 0.03 -0.02 -0.01 0.00 -0.01 0.01 -0.04 0.02 0.01 13 1 -0.05 -0.05 -0.03 -0.08 0.00 0.02 0.13 -0.01 0.00 14 1 0.06 0.08 -0.04 0.03 0.02 -0.05 -0.15 0.11 0.26 15 1 0.10 -0.06 0.04 0.00 -0.01 0.01 0.11 -0.02 0.00 16 8 0.04 0.02 -0.05 0.14 0.10 -0.08 0.00 0.00 -0.09 17 8 -0.07 -0.07 -0.02 0.05 -0.01 -0.06 0.13 -0.02 -0.12 18 1 -0.17 -0.79 -0.09 -0.04 0.67 -0.10 0.06 -0.16 0.04 19 8 0.02 0.01 -0.09 -0.15 -0.09 0.01 0.06 0.07 0.06 20 8 -0.03 0.03 0.00 -0.09 0.13 -0.12 0.08 -0.09 0.06 16 17 18 A A A Frequencies -- 633.6514 709.0131 781.7606 Red. masses -- 4.0700 4.5266 1.6013 Frc consts -- 0.9628 1.3407 0.5766 IR Inten -- 1.8607 7.5471 2.9198 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 -0.08 -0.01 0.05 0.08 -0.01 -0.03 -0.05 2 1 -0.03 -0.14 -0.20 -0.02 -0.16 0.16 0.00 0.02 -0.07 3 1 -0.04 -0.06 0.23 0.01 -0.10 0.53 -0.01 0.00 -0.17 4 1 -0.06 -0.13 -0.20 -0.05 -0.22 -0.31 0.00 0.03 0.03 5 6 0.17 0.12 -0.04 -0.05 0.27 -0.04 -0.02 -0.08 0.01 6 1 0.26 0.09 -0.15 0.00 0.23 -0.13 -0.05 -0.08 0.03 7 6 -0.12 -0.02 0.03 -0.12 0.03 0.21 -0.05 0.09 0.11 8 1 -0.09 -0.02 0.19 0.02 0.12 0.01 -0.07 0.05 0.04 9 6 -0.20 -0.01 -0.19 0.00 -0.03 0.00 0.00 0.11 -0.05 10 1 -0.12 0.05 -0.13 0.17 0.09 0.12 -0.05 -0.32 -0.41 11 1 -0.22 0.03 -0.26 0.06 0.04 -0.18 0.03 -0.15 0.47 12 6 -0.02 0.00 0.00 0.04 -0.02 -0.03 0.02 0.02 -0.03 13 1 0.22 -0.04 -0.02 0.09 0.04 0.02 0.27 -0.29 -0.25 14 1 -0.18 0.15 0.36 0.00 0.05 0.08 -0.07 -0.12 0.13 15 1 0.23 -0.06 -0.01 0.16 -0.02 -0.09 -0.16 -0.06 0.30 16 8 0.18 0.09 0.04 -0.08 -0.12 -0.05 -0.01 0.00 -0.01 17 8 -0.13 0.01 0.11 0.21 0.03 -0.15 0.04 0.01 -0.02 18 1 0.04 -0.01 0.01 -0.06 -0.01 -0.06 0.01 -0.01 0.00 19 8 -0.02 -0.13 0.04 -0.06 -0.17 0.03 -0.01 -0.03 0.01 20 8 0.07 -0.02 0.04 0.01 0.03 0.00 0.03 -0.01 0.01 19 20 21 A A A Frequencies -- 815.0780 908.5825 955.4502 Red. masses -- 2.1461 2.1263 2.4924 Frc consts -- 0.8400 1.0342 1.3406 IR Inten -- 4.0244 3.4334 19.5132 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.05 -0.10 -0.12 0.01 0.04 0.00 0.02 0.00 2 1 -0.01 0.04 -0.17 0.12 0.07 0.75 0.00 -0.04 0.01 3 1 -0.03 0.02 -0.31 0.22 -0.13 -0.25 0.01 -0.03 0.12 4 1 0.00 0.08 0.10 0.23 -0.03 -0.30 -0.02 -0.04 -0.07 5 6 -0.01 -0.13 0.03 -0.16 -0.02 -0.02 0.01 0.00 -0.01 6 1 -0.05 -0.10 0.10 0.05 -0.06 -0.22 -0.07 -0.10 -0.10 7 6 -0.08 0.13 0.17 0.00 0.02 0.02 0.11 -0.06 0.08 8 1 -0.20 0.12 0.05 -0.03 -0.03 0.04 0.10 -0.16 0.09 9 6 -0.04 -0.07 0.01 0.00 0.00 0.00 0.08 -0.06 -0.12 10 1 0.06 0.22 0.27 0.01 0.01 0.01 0.36 -0.12 -0.15 11 1 0.22 0.02 -0.36 0.03 0.00 -0.02 0.17 -0.08 -0.15 12 6 0.01 -0.05 -0.03 -0.01 0.00 0.00 -0.18 0.08 0.07 13 1 -0.02 0.20 0.17 0.00 0.01 0.01 0.18 -0.02 0.03 14 1 -0.03 0.22 0.11 -0.01 -0.01 0.01 -0.39 0.19 0.54 15 1 0.38 -0.04 -0.30 0.00 0.00 -0.01 0.06 -0.03 0.20 16 8 0.01 0.02 -0.01 0.20 0.01 0.01 -0.04 -0.01 0.01 17 8 0.04 0.01 -0.01 -0.02 -0.01 -0.05 0.00 0.00 -0.01 18 1 0.01 -0.06 0.02 -0.01 -0.01 0.00 -0.01 0.00 0.03 19 8 0.05 0.05 -0.04 0.01 0.00 0.00 0.12 0.03 0.00 20 8 -0.02 -0.01 0.00 -0.01 0.00 0.00 -0.12 0.03 -0.05 22 23 24 A A A Frequencies -- 990.9943 1033.5389 1049.8927 Red. masses -- 3.2604 6.1137 2.0378 Frc consts -- 1.8865 3.8478 1.3234 IR Inten -- 27.0137 17.7987 22.7141 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 0.03 0.01 -0.07 -0.09 0.01 0.10 0.04 2 1 -0.01 -0.07 0.00 0.01 0.12 -0.18 -0.01 -0.20 0.11 3 1 0.00 -0.02 0.24 -0.02 0.04 -0.40 0.08 -0.09 0.51 4 1 -0.04 -0.05 -0.04 0.08 0.10 0.12 -0.06 -0.17 -0.31 5 6 0.02 -0.02 -0.03 0.06 0.10 0.07 0.07 -0.13 -0.05 6 1 -0.01 -0.12 -0.16 0.03 0.27 0.35 -0.06 -0.44 -0.45 7 6 -0.10 -0.10 0.05 0.03 -0.03 -0.02 0.02 -0.02 0.03 8 1 -0.09 0.05 0.01 -0.23 -0.17 0.15 -0.11 -0.05 0.02 9 6 -0.13 0.01 0.10 -0.03 -0.02 -0.03 -0.02 0.03 0.03 10 1 0.17 0.02 0.14 0.00 0.01 0.00 -0.06 -0.01 -0.01 11 1 -0.53 0.18 0.04 -0.20 0.05 -0.05 0.09 -0.02 0.06 12 6 0.13 0.00 -0.12 0.02 0.02 0.02 0.00 -0.03 -0.03 13 1 0.22 -0.24 -0.30 -0.07 -0.03 -0.03 0.05 0.02 0.01 14 1 0.12 -0.25 -0.15 0.07 -0.09 -0.11 -0.04 0.06 0.07 15 1 -0.13 -0.03 0.12 -0.14 0.04 0.07 0.14 -0.04 -0.09 16 8 0.01 0.01 -0.01 -0.02 0.12 0.39 -0.05 0.05 0.09 17 8 0.01 0.01 0.01 -0.01 -0.11 -0.36 -0.01 -0.02 -0.07 18 1 0.03 -0.07 0.08 -0.04 -0.04 -0.02 0.03 -0.03 0.00 19 8 0.22 0.05 0.03 0.03 -0.03 0.04 -0.07 0.08 -0.06 20 8 -0.17 0.02 -0.06 -0.04 0.01 -0.02 0.07 -0.01 0.03 25 26 27 A A A Frequencies -- 1077.8565 1090.7007 1124.1162 Red. masses -- 2.0362 1.8878 2.5247 Frc consts -- 1.3938 1.3232 1.8797 IR Inten -- 7.0465 19.4165 1.8422 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.01 -0.04 -0.04 0.03 0.06 0.08 -0.14 2 1 0.00 -0.04 0.04 0.03 0.13 0.15 -0.06 -0.22 -0.34 3 1 0.02 -0.02 0.10 0.02 0.01 -0.26 -0.04 0.00 0.32 4 1 -0.01 -0.04 -0.08 0.10 0.10 0.15 -0.18 -0.19 -0.39 5 6 0.01 -0.03 -0.02 0.06 0.05 -0.05 -0.17 0.01 0.21 6 1 -0.01 -0.08 -0.08 0.09 0.12 0.02 -0.31 0.01 0.34 7 6 0.06 0.06 -0.02 0.05 -0.02 -0.06 0.10 -0.04 -0.05 8 1 0.07 -0.03 -0.02 0.03 0.00 -0.09 0.04 0.17 -0.10 9 6 -0.02 0.13 -0.06 -0.03 0.07 0.16 -0.03 0.03 0.06 10 1 -0.65 0.07 -0.17 0.03 -0.02 0.09 -0.09 0.01 0.04 11 1 0.25 -0.08 0.18 0.17 0.00 0.14 -0.03 0.03 0.05 12 6 0.01 -0.08 0.02 -0.04 -0.04 -0.15 -0.01 -0.02 -0.07 13 1 -0.23 0.20 0.22 0.41 -0.03 -0.10 0.16 -0.02 -0.05 14 1 0.11 0.15 -0.16 -0.27 0.20 0.40 -0.11 0.09 0.16 15 1 0.16 0.01 -0.30 0.43 -0.18 -0.12 0.15 -0.07 -0.05 16 8 -0.03 0.00 0.01 -0.03 0.00 0.01 0.09 -0.03 0.00 17 8 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 -0.01 -0.02 18 1 -0.02 0.03 0.02 -0.02 0.03 -0.01 -0.03 0.01 -0.02 19 8 0.11 -0.10 0.10 -0.02 -0.03 0.02 -0.01 0.00 0.01 20 8 -0.09 0.02 -0.04 0.00 0.00 0.00 0.00 0.01 0.00 28 29 30 A A A Frequencies -- 1157.8074 1186.4388 1238.9092 Red. masses -- 2.3967 2.0829 2.1476 Frc consts -- 1.8929 1.7275 1.9422 IR Inten -- 14.6156 5.0062 36.9742 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.02 -0.05 -0.11 0.06 -0.07 0.02 0.00 0.03 2 1 0.03 0.07 0.22 0.02 -0.05 0.32 -0.01 -0.03 -0.04 3 1 0.12 -0.09 -0.27 0.23 -0.16 -0.10 -0.02 0.02 0.06 4 1 0.16 0.01 -0.19 0.18 -0.06 -0.48 -0.05 -0.01 0.06 5 6 0.09 0.05 0.09 0.17 -0.04 0.14 -0.02 -0.05 -0.05 6 1 -0.07 -0.05 0.08 0.19 0.01 0.19 -0.02 -0.10 -0.15 7 6 0.19 -0.03 0.14 -0.06 0.01 -0.08 0.15 0.16 -0.02 8 1 0.34 -0.42 0.25 -0.26 0.45 -0.24 -0.07 0.16 -0.16 9 6 -0.13 0.00 -0.04 0.04 -0.04 0.00 -0.05 -0.13 0.02 10 1 -0.29 0.09 0.03 0.12 -0.02 0.02 -0.39 0.25 0.30 11 1 -0.42 0.10 -0.02 0.10 -0.03 -0.07 0.08 0.00 -0.34 12 6 0.04 -0.01 -0.02 0.00 0.03 0.02 0.03 0.12 -0.04 13 1 -0.04 -0.02 -0.03 0.01 -0.04 -0.03 0.17 -0.21 -0.28 14 1 0.05 -0.05 -0.06 0.00 -0.06 -0.01 -0.05 -0.21 0.07 15 1 -0.05 0.01 -0.03 -0.06 0.02 0.07 -0.21 0.03 0.32 16 8 -0.07 -0.04 -0.05 -0.08 0.02 -0.03 -0.01 0.00 0.01 17 8 0.01 0.02 0.01 0.02 -0.01 0.01 -0.01 -0.01 0.01 18 1 0.01 0.02 -0.01 -0.03 0.01 -0.01 -0.10 0.07 -0.06 19 8 -0.03 0.04 -0.06 0.02 -0.03 0.04 -0.02 -0.08 0.05 20 8 0.02 0.01 0.00 -0.02 0.00 0.00 -0.01 0.01 0.00 31 32 33 A A A Frequencies -- 1274.8284 1331.3388 1357.1785 Red. masses -- 1.2776 1.2825 1.3950 Frc consts -- 1.2233 1.3393 1.5139 IR Inten -- 0.9542 13.7696 13.7113 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.05 0.02 -0.02 -0.01 -0.01 0.02 -0.04 0.00 2 1 0.01 0.11 -0.02 0.02 0.07 0.05 -0.01 0.05 -0.14 3 1 -0.04 0.02 -0.11 0.00 -0.02 -0.01 -0.07 0.06 -0.15 4 1 0.05 0.05 0.13 0.06 0.04 0.02 -0.01 -0.03 0.02 5 6 0.02 0.07 -0.02 0.05 0.06 0.01 -0.06 0.03 0.10 6 1 -0.37 -0.23 -0.19 -0.56 -0.18 0.10 0.66 0.01 -0.48 7 6 0.07 -0.07 0.06 -0.08 -0.07 -0.01 -0.02 -0.11 0.03 8 1 -0.40 0.62 -0.27 0.07 -0.11 0.12 -0.04 0.10 0.00 9 6 0.00 0.02 -0.04 -0.02 0.00 0.02 0.01 0.01 -0.01 10 1 -0.06 -0.04 -0.09 -0.27 0.08 0.06 -0.36 0.11 0.05 11 1 -0.18 0.06 0.03 0.62 -0.17 -0.12 0.27 -0.09 -0.01 12 6 0.00 -0.02 0.01 0.02 0.05 0.00 0.00 0.03 -0.01 13 1 -0.06 0.05 0.06 0.03 -0.08 -0.10 0.02 -0.04 -0.06 14 1 0.01 0.05 0.00 0.02 -0.10 -0.02 -0.02 -0.05 0.03 15 1 -0.01 0.00 -0.05 -0.08 0.03 0.12 -0.03 0.01 0.07 16 8 0.02 -0.01 0.00 0.02 -0.02 0.00 -0.02 0.02 -0.02 17 8 0.00 -0.01 0.01 0.00 0.01 0.00 0.01 -0.01 -0.01 18 1 -0.10 0.03 -0.06 0.09 -0.04 0.06 0.03 -0.03 0.02 19 8 -0.01 0.02 -0.01 0.01 0.03 -0.01 0.00 0.04 -0.02 20 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1373.6648 1390.3419 1418.4927 Red. masses -- 1.5661 1.4953 1.2260 Frc consts -- 1.7411 1.7030 1.4535 IR Inten -- 2.9222 6.0898 0.0902 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.01 -0.01 0.03 -0.04 0.01 -0.02 -0.05 2 1 0.02 -0.02 0.08 0.07 -0.08 0.27 0.09 0.06 0.18 3 1 0.02 -0.03 0.08 0.01 -0.06 0.28 -0.10 0.00 0.16 4 1 0.00 0.03 0.02 -0.08 0.10 0.14 -0.05 0.08 0.15 5 6 0.02 -0.01 -0.03 -0.02 -0.05 -0.11 0.00 0.01 0.02 6 1 -0.10 0.06 0.18 0.25 0.47 0.53 0.01 -0.03 -0.05 7 6 -0.09 -0.02 0.01 0.05 -0.10 0.09 0.01 0.00 0.00 8 1 -0.04 -0.03 0.07 -0.17 0.14 -0.17 0.00 0.01 0.01 9 6 0.18 -0.04 -0.02 -0.05 0.02 -0.02 0.00 0.00 -0.01 10 1 -0.64 0.26 0.18 -0.12 0.04 0.00 -0.01 0.01 0.00 11 1 -0.47 0.11 0.19 0.25 -0.10 0.00 -0.04 0.01 0.00 12 6 -0.05 0.01 -0.05 0.02 0.01 0.00 -0.09 0.04 0.08 13 1 0.14 0.08 0.03 -0.07 -0.01 -0.02 0.40 -0.32 -0.18 14 1 -0.12 0.04 0.13 0.00 -0.05 0.02 0.17 -0.15 -0.49 15 1 0.09 -0.09 0.13 -0.06 0.02 0.03 0.45 0.01 -0.28 16 8 0.01 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 18 1 0.08 -0.03 0.05 -0.10 0.03 -0.07 -0.04 0.01 -0.02 19 8 0.00 0.02 -0.01 -0.01 0.03 -0.03 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1430.7412 1468.8578 1487.6623 Red. masses -- 1.3236 1.1440 1.0767 Frc consts -- 1.5964 1.4542 1.4040 IR Inten -- 19.7657 52.5727 5.6256 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 0.13 0.00 0.00 0.00 0.00 -0.01 0.00 2 1 -0.23 -0.17 -0.46 0.01 -0.01 0.03 0.02 0.16 -0.02 3 1 0.23 0.02 -0.43 -0.03 0.03 -0.03 -0.09 0.03 0.08 4 1 0.09 -0.23 -0.39 -0.05 -0.03 -0.01 0.09 0.00 -0.05 5 6 0.00 -0.02 -0.06 0.00 0.00 -0.01 0.00 0.00 0.00 6 1 -0.03 0.14 0.20 0.02 0.04 0.04 -0.02 -0.02 -0.02 7 6 0.01 -0.04 0.03 0.03 0.00 0.01 0.01 0.00 -0.01 8 1 -0.07 0.03 -0.05 -0.06 0.11 -0.05 -0.01 0.01 -0.03 9 6 0.00 0.00 -0.01 -0.01 0.00 0.00 -0.03 -0.01 -0.07 10 1 -0.07 0.05 0.03 0.02 -0.04 -0.04 0.25 0.47 0.40 11 1 0.04 -0.04 0.04 -0.01 0.02 -0.05 0.02 -0.31 0.57 12 6 -0.03 0.02 0.03 0.00 0.00 0.01 0.01 0.00 0.01 13 1 0.16 -0.17 -0.11 -0.01 -0.02 -0.02 -0.06 -0.11 -0.09 14 1 0.06 -0.02 -0.16 0.01 -0.03 -0.02 -0.03 0.07 0.08 15 1 0.13 0.04 -0.15 0.03 0.00 -0.02 -0.07 0.08 -0.15 16 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.04 0.01 -0.02 0.79 -0.27 0.50 0.05 -0.01 0.03 19 8 0.00 0.01 -0.01 -0.05 0.00 0.03 0.00 0.00 0.00 20 8 0.00 0.00 0.00 -0.01 0.02 -0.06 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1491.4188 1506.6977 1509.8756 Red. masses -- 1.0469 1.0440 1.0550 Frc consts -- 1.3720 1.3964 1.4170 IR Inten -- 6.3378 7.3398 3.4210 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 0.02 -0.03 0.00 -0.01 0.02 0.01 0.00 2 1 0.06 0.64 -0.11 -0.08 -0.02 -0.20 0.04 -0.12 0.14 3 1 -0.38 0.17 0.23 0.28 -0.26 0.22 -0.08 0.12 -0.17 4 1 0.33 -0.11 -0.37 0.35 0.27 0.15 -0.26 -0.14 -0.02 5 6 0.00 -0.03 -0.02 -0.02 0.00 0.00 0.01 0.00 0.00 6 1 0.04 0.06 0.11 0.04 0.00 -0.04 -0.01 0.00 0.00 7 6 0.00 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.00 8 1 -0.01 -0.01 -0.02 0.00 0.01 0.00 -0.01 0.01 -0.01 9 6 0.00 0.00 0.01 0.00 -0.01 0.01 -0.03 -0.01 -0.02 10 1 -0.05 -0.09 -0.07 -0.05 -0.03 -0.01 0.08 0.10 0.08 11 1 0.00 0.05 -0.12 0.01 0.02 -0.07 0.07 -0.10 0.09 12 6 -0.01 0.00 -0.01 0.00 -0.03 0.01 -0.03 -0.03 -0.02 13 1 0.10 0.07 0.07 0.32 -0.08 -0.01 0.45 0.32 0.29 14 1 0.03 0.04 -0.08 0.08 0.49 -0.09 0.16 0.24 -0.34 15 1 -0.02 -0.04 0.10 -0.37 0.13 -0.11 -0.14 -0.13 0.39 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.06 -0.02 0.04 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 43 44 45 A A A Frequencies -- 1519.1510 1746.5389 3025.3353 Red. masses -- 1.0514 1.0447 1.0833 Frc consts -- 1.4296 1.8775 5.8417 IR Inten -- 13.5475 12.7909 27.7531 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 2 1 0.10 0.01 0.25 0.00 0.01 0.01 0.04 0.00 -0.01 3 1 -0.26 0.23 -0.16 0.00 0.00 0.00 -0.03 -0.04 -0.01 4 1 -0.34 -0.23 -0.09 0.00 -0.01 -0.01 0.01 -0.02 0.01 5 6 0.02 0.00 0.00 0.00 -0.02 -0.03 0.03 -0.06 0.04 6 1 -0.02 0.00 0.04 0.03 0.03 0.04 -0.38 0.78 -0.49 7 6 -0.01 0.00 0.00 0.02 -0.01 -0.03 0.00 0.00 0.00 8 1 0.00 -0.01 0.01 0.16 0.54 0.82 0.00 0.00 0.01 9 6 0.02 -0.01 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 10 1 -0.10 -0.06 -0.03 0.01 0.01 0.01 -0.01 -0.03 0.03 11 1 -0.02 0.06 -0.09 0.01 -0.01 0.01 0.00 0.01 0.00 12 6 0.02 -0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.06 -0.27 -0.19 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.01 0.39 0.13 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.34 0.22 -0.35 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 18 1 -0.03 0.01 -0.02 -0.02 0.02 -0.01 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 46 47 48 A A A Frequencies -- 3057.9983 3068.9364 3075.8610 Red. masses -- 1.0355 1.0604 1.0376 Frc consts -- 5.7050 5.8845 5.7839 IR Inten -- 16.7455 12.1088 14.2427 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.04 2 1 0.06 -0.01 -0.02 0.00 0.00 0.00 -0.56 0.08 0.17 3 1 -0.02 -0.03 -0.01 0.00 0.01 0.00 0.37 0.56 0.14 4 1 -0.01 0.02 -0.01 0.00 0.00 0.00 0.16 -0.34 0.19 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.02 -0.03 0.02 -0.02 0.03 -0.02 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 -0.01 0.00 -0.07 0.00 0.00 0.00 10 1 0.00 0.03 -0.03 -0.06 -0.50 0.55 0.00 0.01 -0.01 11 1 -0.02 -0.05 -0.02 0.21 0.56 0.24 0.00 0.00 0.00 12 6 0.03 -0.02 -0.03 0.01 0.00 0.00 0.00 0.00 0.00 13 1 -0.03 -0.35 0.42 0.00 0.00 0.00 0.00 -0.04 0.04 14 1 -0.48 0.03 -0.23 -0.10 0.01 -0.05 -0.05 0.00 -0.02 15 1 0.17 0.57 0.21 0.01 0.01 0.01 0.01 0.02 0.01 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 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 49 50 51 A A A Frequencies -- 3110.2419 3133.6034 3141.9873 Red. masses -- 1.1030 1.1022 1.1036 Frc consts -- 6.2863 6.3768 6.4189 IR Inten -- 1.1475 37.2596 17.0736 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.01 0.00 0.00 2 1 -0.01 0.00 0.00 0.11 -0.02 -0.03 -0.10 0.02 0.03 3 1 -0.02 -0.03 -0.01 0.06 0.10 0.03 -0.05 -0.08 -0.02 4 1 0.00 0.01 -0.01 0.00 -0.02 0.01 0.00 0.01 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.01 0.02 -0.01 0.00 0.01 0.00 0.00 -0.01 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 -0.02 -0.08 0.01 -0.01 -0.03 0.00 0.01 0.02 -0.01 10 1 0.04 0.38 -0.44 0.01 0.11 -0.13 -0.02 -0.14 0.17 11 1 0.22 0.58 0.27 0.10 0.27 0.12 -0.05 -0.13 -0.06 12 6 0.02 0.04 0.00 -0.06 -0.05 -0.03 -0.03 0.06 -0.06 13 1 -0.01 -0.17 0.22 -0.01 0.04 -0.07 -0.05 -0.48 0.60 14 1 -0.11 0.02 -0.06 0.59 -0.06 0.28 0.45 -0.02 0.21 15 1 -0.08 -0.29 -0.11 0.15 0.57 0.21 -0.07 -0.21 -0.10 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 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 52 53 54 A A A Frequencies -- 3146.8139 3183.9282 3742.0199 Red. masses -- 1.1013 1.1005 1.0684 Frc consts -- 6.4251 6.5729 8.8142 IR Inten -- 5.9886 4.2532 28.1980 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.04 0.01 0.04 -0.08 0.02 0.00 0.00 0.00 2 1 0.67 -0.12 -0.22 -0.30 0.04 0.10 0.00 0.00 0.00 3 1 0.34 0.54 0.15 0.15 0.20 0.06 0.00 0.00 0.00 4 1 -0.05 0.06 -0.04 -0.34 0.72 -0.44 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 1 0.00 0.00 0.00 -0.02 0.04 -0.03 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 -0.03 0.03 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.02 -0.05 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.01 -0.08 0.10 0.00 0.01 -0.01 0.00 0.00 0.00 14 1 -0.03 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.04 -0.15 -0.06 0.01 0.02 0.01 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.57 -0.01 -0.82 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 -0.04 0.00 0.05 ------------------- - 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 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 8 and mass 15.99491 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 Molecular mass: 135.06573 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 929.629191423.858781509.18417 X 0.99871 -0.04665 0.02015 Y 0.03791 0.94808 0.31577 Z -0.03384 -0.31460 0.94862 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09317 0.06083 0.05739 Rotational constants (GHZ): 1.94136 1.26750 1.19584 1 imaginary frequencies ignored. Zero-point vibrational energy 423177.9 (Joules/Mol) 101.14194 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 120.60 161.46 222.28 247.77 306.84 (Kelvin) 344.83 359.60 384.06 457.07 464.09 565.42 610.35 663.17 851.15 911.68 1020.11 1124.78 1172.71 1307.25 1374.68 1425.82 1487.03 1510.56 1550.79 1569.27 1617.35 1665.82 1707.02 1782.51 1834.19 1915.50 1952.67 1976.39 2000.39 2040.89 2058.51 2113.36 2140.41 2145.82 2167.80 2172.37 2185.72 2512.88 4352.78 4399.77 4415.51 4425.47 4474.94 4508.55 4520.61 4527.56 4580.96 5383.93 Zero-point correction= 0.161180 (Hartree/Particle) Thermal correction to Energy= 0.171362 Thermal correction to Enthalpy= 0.172306 Thermal correction to Gibbs Free Energy= 0.125666 Sum of electronic and zero-point Energies= -497.651679 Sum of electronic and thermal Energies= -497.641497 Sum of electronic and thermal Enthalpies= -497.640553 Sum of electronic and thermal Free Energies= -497.687193 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 107.531 37.144 98.162 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.614 Rotational 0.889 2.981 29.081 Vibrational 105.754 31.182 27.089 Vibration 1 0.601 1.960 3.799 Vibration 2 0.607 1.939 3.230 Vibration 3 0.620 1.898 2.616 Vibration 4 0.626 1.877 2.411 Vibration 5 0.644 1.821 2.016 Vibration 6 0.657 1.780 1.805 Vibration 7 0.663 1.763 1.731 Vibration 8 0.672 1.734 1.616 Vibration 9 0.704 1.640 1.322 Vibration 10 0.708 1.630 1.297 Vibration 11 0.760 1.485 0.989 Vibration 12 0.786 1.418 0.878 Vibration 13 0.819 1.337 0.763 Vibration 14 0.949 1.050 0.464 Q Log10(Q) Ln(Q) Total Bot 0.157686D-57 -57.802206 -133.094499 Total V=0 0.216403D+17 16.335264 37.613335 Vib (Bot) 0.252572D-71 -71.597615 -164.859602 Vib (Bot) 1 0.245542D+01 0.390126 0.898299 Vib (Bot) 2 0.182421D+01 0.261074 0.601145 Vib (Bot) 3 0.131074D+01 0.117516 0.270591 Vib (Bot) 4 0.116938D+01 0.067955 0.156472 Vib (Bot) 5 0.930075D+00 -0.031482 -0.072490 Vib (Bot) 6 0.818247D+00 -0.087116 -0.200591 Vib (Bot) 7 0.780906D+00 -0.107401 -0.247300 Vib (Bot) 8 0.725117D+00 -0.139592 -0.321423 Vib (Bot) 9 0.592549D+00 -0.227276 -0.523323 Vib (Bot) 10 0.581893D+00 -0.235157 -0.541468 Vib (Bot) 11 0.455855D+00 -0.341174 -0.785581 Vib (Bot) 12 0.412583D+00 -0.384489 -0.885319 Vib (Bot) 13 0.368730D+00 -0.433291 -0.997690 Vib (Bot) 14 0.254591D+00 -0.594157 -1.368097 Vib (V=0) 0.346621D+03 2.539855 5.848232 Vib (V=0) 1 0.300581D+01 0.477962 1.100548 Vib (V=0) 2 0.239149D+01 0.378668 0.871916 Vib (V=0) 3 0.190287D+01 0.279408 0.643362 Vib (V=0) 4 0.177179D+01 0.248412 0.571989 Vib (V=0) 5 0.155595D+01 0.191997 0.442089 Vib (V=0) 6 0.145892D+01 0.164032 0.377697 Vib (V=0) 7 0.142726D+01 0.154504 0.355758 Vib (V=0) 8 0.138079D+01 0.140128 0.322657 Vib (V=0) 9 0.127532D+01 0.105618 0.243193 Vib (V=0) 10 0.126720D+01 0.102846 0.236812 Vib (V=0) 11 0.117661D+01 0.070633 0.162639 Vib (V=0) 12 0.114825D+01 0.060035 0.138237 Vib (V=0) 13 0.112126D+01 0.049706 0.114452 Vib (V=0) 14 0.106109D+01 0.025750 0.059292 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.616983D+08 7.790273 17.937766 Rotational 0.505948D+06 5.704106 13.134189 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002774 -0.000004506 -0.000002346 2 1 0.000000429 -0.000003076 -0.000001839 3 1 -0.000000254 -0.000001676 -0.000001952 4 1 -0.000001650 0.000007914 0.000000366 5 6 0.000002112 0.000001851 0.000001270 6 1 0.000001049 0.000000973 -0.000001201 7 6 0.000000144 -0.000004568 0.000000594 8 1 -0.000002721 0.000006792 0.000005889 9 6 0.000000140 0.000002521 0.000001889 10 1 -0.000000467 -0.000000455 0.000001595 11 1 -0.000001017 0.000001353 -0.000002296 12 6 0.000000305 0.000003047 0.000000371 13 1 -0.000000901 -0.000000604 0.000000913 14 1 0.000000495 0.000003143 0.000000442 15 1 0.000001521 0.000000106 -0.000002592 16 8 0.000001249 0.000004504 0.000000639 17 8 -0.000001662 -0.000002827 -0.000005300 18 1 -0.000002559 -0.000005005 -0.000003890 19 8 0.000003515 -0.000000044 0.000000750 20 8 -0.000002500 -0.000009442 0.000006698 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009442 RMS 0.000003039 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000029646 RMS 0.000004700 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 --- -0.09549 0.00136 0.00251 0.00282 0.00544 Eigenvalues --- 0.01038 0.01638 0.02394 0.02957 0.03436 Eigenvalues --- 0.03528 0.03814 0.04098 0.04441 0.04504 Eigenvalues --- 0.04608 0.04729 0.05221 0.06249 0.07187 Eigenvalues --- 0.07348 0.10274 0.11362 0.11776 0.12214 Eigenvalues --- 0.12726 0.14035 0.14714 0.15438 0.16138 Eigenvalues --- 0.17059 0.17843 0.20348 0.21696 0.22423 Eigenvalues --- 0.25823 0.27900 0.28706 0.29370 0.31670 Eigenvalues --- 0.31893 0.32887 0.33699 0.33866 0.34082 Eigenvalues --- 0.34233 0.34415 0.34534 0.34884 0.35080 Eigenvalues --- 0.35778 0.36221 0.49087 0.50262 Eigenvectors required to have negative eigenvalues: R11 R8 R18 D34 A13 1 0.75819 -0.55449 -0.17361 0.11388 0.10060 A19 A33 D25 D12 D27 1 -0.08178 -0.07270 -0.06357 -0.05921 -0.05579 Angle between quadratic step and forces= 79.85 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00037590 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05744 0.00000 0.00000 0.00000 0.00000 2.05744 R2 2.05820 0.00000 0.00000 0.00000 0.00000 2.05820 R3 2.05268 -0.00001 0.00000 -0.00001 -0.00001 2.05267 R4 2.85413 0.00000 0.00000 0.00000 0.00000 2.85413 R5 2.07101 0.00000 0.00000 0.00000 0.00000 2.07102 R6 2.93706 0.00001 0.00000 0.00002 0.00002 2.93709 R7 2.67562 0.00000 0.00000 -0.00001 -0.00001 2.67560 R8 2.49665 0.00000 0.00000 -0.00001 -0.00001 2.49664 R9 2.84527 0.00000 0.00000 0.00001 0.00001 2.84528 R10 2.58658 0.00001 0.00000 0.00001 0.00001 2.58658 R11 2.39901 0.00000 0.00000 -0.00001 -0.00001 2.39900 R12 2.06156 0.00000 0.00000 0.00000 0.00000 2.06156 R13 2.06031 0.00000 0.00000 0.00000 0.00000 2.06030 R14 2.89164 0.00000 0.00000 0.00000 0.00000 2.89164 R15 2.05812 0.00000 0.00000 0.00000 0.00000 2.05812 R16 2.05793 0.00000 0.00000 0.00000 0.00000 2.05793 R17 2.06014 0.00000 0.00000 0.00000 0.00000 2.06014 R18 2.63166 0.00000 0.00000 -0.00001 -0.00001 2.63164 R19 1.83036 0.00000 0.00000 -0.00001 -0.00001 1.83035 R20 2.68085 0.00000 0.00000 -0.00001 -0.00001 2.68084 A1 1.88993 0.00000 0.00000 0.00000 0.00000 1.88993 A2 1.90141 0.00000 0.00000 -0.00004 -0.00004 1.90137 A3 1.91724 0.00000 0.00000 0.00001 0.00001 1.91724 A4 1.90553 0.00000 0.00000 0.00000 0.00000 1.90553 A5 1.91288 0.00000 0.00000 0.00002 0.00002 1.91291 A6 1.93618 0.00001 0.00000 0.00001 0.00001 1.93619 A7 1.94120 0.00000 0.00000 -0.00001 -0.00001 1.94118 A8 2.05325 0.00001 0.00000 0.00003 0.00003 2.05328 A9 1.90589 0.00000 0.00000 0.00000 0.00000 1.90589 A10 1.82733 0.00000 0.00000 -0.00003 -0.00003 1.82730 A11 1.90388 0.00000 0.00000 0.00000 0.00000 1.90389 A12 1.82466 0.00000 0.00000 0.00001 0.00001 1.82467 A13 1.51066 0.00000 0.00000 -0.00002 -0.00002 1.51064 A14 2.05904 -0.00001 0.00000 -0.00003 -0.00003 2.05901 A15 2.07316 0.00001 0.00000 0.00004 0.00004 2.07320 A16 1.94749 0.00000 0.00000 -0.00001 -0.00001 1.94748 A17 1.95121 0.00000 0.00000 0.00006 0.00006 1.95127 A18 1.89098 -0.00001 0.00000 -0.00003 -0.00003 1.89095 A19 2.35460 0.00000 0.00000 0.00002 0.00002 2.35462 A20 1.87449 0.00000 0.00000 0.00002 0.00002 1.87451 A21 1.88828 0.00000 0.00000 -0.00002 -0.00002 1.88826 A22 1.98994 0.00000 0.00000 0.00002 0.00002 1.98995 A23 1.86984 0.00000 0.00000 0.00000 0.00000 1.86985 A24 1.91844 0.00000 0.00000 0.00001 0.00001 1.91845 A25 1.91856 0.00000 0.00000 -0.00003 -0.00003 1.91853 A26 1.93803 0.00000 0.00000 -0.00001 -0.00001 1.93802 A27 1.92301 0.00000 0.00000 0.00000 0.00000 1.92300 A28 1.94230 0.00000 0.00000 0.00002 0.00002 1.94232 A29 1.88898 0.00000 0.00000 0.00000 0.00000 1.88898 A30 1.89025 0.00000 0.00000 0.00000 0.00000 1.89025 A31 1.87937 0.00000 0.00000 0.00000 0.00000 1.87937 A32 1.83266 0.00000 0.00000 0.00000 0.00000 1.83266 A33 1.63102 0.00001 0.00000 0.00002 0.00002 1.63104 A34 1.95540 0.00003 0.00000 0.00002 0.00002 1.95542 A35 1.80657 0.00000 0.00000 -0.00001 -0.00001 1.80656 D1 -1.02473 0.00000 0.00000 -0.00076 -0.00076 -1.02549 D2 1.08199 0.00000 0.00000 -0.00079 -0.00079 1.08120 D3 -3.12680 0.00000 0.00000 -0.00075 -0.00075 -3.12755 D4 1.04971 0.00000 0.00000 -0.00074 -0.00074 1.04898 D5 -3.12675 0.00000 0.00000 -0.00077 -0.00077 -3.12752 D6 -1.05235 0.00000 0.00000 -0.00073 -0.00073 -1.05309 D7 -3.12796 0.00000 0.00000 -0.00072 -0.00072 -3.12868 D8 -1.02124 0.00000 0.00000 -0.00075 -0.00075 -1.02199 D9 1.05316 0.00000 0.00000 -0.00072 -0.00072 1.05244 D10 2.59830 0.00000 0.00000 0.00005 0.00005 2.59835 D11 -1.71856 0.00000 0.00000 0.00001 0.00001 -1.71855 D12 0.62542 0.00000 0.00000 -0.00002 -0.00002 0.62540 D13 -1.51990 0.00000 0.00000 0.00002 0.00002 -1.51988 D14 0.44642 0.00000 0.00000 -0.00001 -0.00001 0.44641 D15 2.79041 0.00000 0.00000 -0.00005 -0.00005 2.79036 D16 0.48134 0.00000 0.00000 0.00002 0.00002 0.48136 D17 2.44766 0.00000 0.00000 -0.00001 -0.00001 2.44765 D18 -1.49154 0.00000 0.00000 -0.00005 -0.00005 -1.49159 D19 -2.93194 0.00000 0.00000 -0.00001 -0.00001 -2.93195 D20 1.22647 0.00000 0.00000 0.00000 0.00000 1.22647 D21 -0.72026 0.00000 0.00000 0.00003 0.00003 -0.72023 D22 -0.14195 -0.00001 0.00000 -0.00008 -0.00008 -0.14203 D23 -2.21516 0.00000 0.00000 -0.00004 -0.00004 -2.21520 D24 1.94719 0.00001 0.00000 -0.00004 -0.00004 1.94715 D25 -1.02601 0.00000 0.00000 -0.00045 -0.00045 -1.02646 D26 -3.03904 0.00000 0.00000 -0.00045 -0.00045 -3.03949 D27 1.10395 0.00000 0.00000 -0.00041 -0.00041 1.10354 D28 0.68215 0.00000 0.00000 -0.00050 -0.00050 0.68165 D29 -1.33088 0.00000 0.00000 -0.00050 -0.00050 -1.33139 D30 2.81211 0.00000 0.00000 -0.00047 -0.00047 2.81165 D31 2.83753 0.00000 0.00000 -0.00044 -0.00044 2.83708 D32 0.82450 0.00000 0.00000 -0.00045 -0.00045 0.82405 D33 -1.31569 0.00000 0.00000 -0.00041 -0.00041 -1.31610 D34 0.77812 0.00001 0.00000 0.00008 0.00008 0.77820 D35 -0.93904 0.00000 0.00000 0.00005 0.00005 -0.93899 D36 -3.09218 0.00000 0.00000 0.00004 0.00004 -3.09214 D37 -0.26849 0.00001 0.00000 0.00010 0.00010 -0.26838 D38 0.99215 0.00000 0.00000 0.00031 0.00031 0.99246 D39 3.08481 0.00000 0.00000 0.00030 0.00030 3.08512 D40 -1.11498 0.00000 0.00000 0.00031 0.00031 -1.11467 D41 3.09774 0.00000 0.00000 0.00035 0.00035 3.09809 D42 -1.09278 0.00000 0.00000 0.00034 0.00034 -1.09244 D43 0.99061 0.00000 0.00000 0.00034 0.00034 0.99096 D44 -1.13140 0.00000 0.00000 0.00035 0.00035 -1.13105 D45 0.96127 0.00000 0.00000 0.00033 0.00033 0.96160 D46 3.04466 0.00000 0.00000 0.00034 0.00034 3.04500 D47 0.56298 0.00000 0.00000 -0.00006 -0.00006 0.56292 D48 0.95688 0.00001 0.00000 0.00034 0.00034 0.95722 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001680 0.001800 YES RMS Displacement 0.000376 0.001200 YES Predicted change in Energy=-1.192233D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0888 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0892 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0862 -DE/DX = 0.0 ! ! R4 R(1,5) 1.5103 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0959 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5542 -DE/DX = 0.0 ! ! R7 R(5,16) 1.4159 -DE/DX = 0.0 ! ! R8 R(7,8) 1.3212 -DE/DX = 0.0 ! ! R9 R(7,9) 1.5057 -DE/DX = 0.0 ! ! R10 R(7,19) 1.3688 -DE/DX = 0.0 ! ! R11 R(8,17) 1.2695 -DE/DX = 0.0 ! ! R12 R(9,10) 1.0909 -DE/DX = 0.0 ! ! R13 R(9,11) 1.0903 -DE/DX = 0.0 ! ! R14 R(9,12) 1.5302 -DE/DX = 0.0 ! ! R15 R(12,13) 1.0891 -DE/DX = 0.0 ! ! R16 R(12,14) 1.089 -DE/DX = 0.0 ! ! R17 R(12,15) 1.0902 -DE/DX = 0.0 ! ! R18 R(16,17) 1.3926 -DE/DX = 0.0 ! ! R19 R(18,20) 0.9686 -DE/DX = 0.0 ! ! R20 R(19,20) 1.4186 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.285 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.9428 -DE/DX = 0.0 ! ! A3 A(2,1,5) 109.8497 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.1788 -DE/DX = 0.0 ! ! A5 A(3,1,5) 109.6001 -DE/DX = 0.0 ! ! A6 A(4,1,5) 110.935 -DE/DX = 0.0 ! ! A7 A(1,5,6) 111.2224 -DE/DX = 0.0 ! ! A8 A(1,5,7) 117.6428 -DE/DX = 0.0 ! ! A9 A(1,5,16) 109.1995 -DE/DX = 0.0 ! ! A10 A(6,5,7) 104.6981 -DE/DX = 0.0 ! ! A11 A(6,5,16) 109.0843 -DE/DX = 0.0 ! ! A12 A(7,5,16) 104.5453 -DE/DX = 0.0 ! ! A13 A(5,7,8) 86.5546 -DE/DX = 0.0 ! ! A14 A(5,7,9) 117.9745 -DE/DX = 0.0 ! ! A15 A(5,7,19) 118.7835 -DE/DX = 0.0 ! ! A16 A(8,7,9) 111.5829 -DE/DX = 0.0 ! ! A17 A(8,7,19) 111.796 -DE/DX = 0.0 ! ! A18 A(9,7,19) 108.3453 -DE/DX = 0.0 ! ! A19 A(7,8,17) 134.9086 -DE/DX = 0.0 ! ! A20 A(7,9,10) 107.4004 -DE/DX = 0.0 ! ! A21 A(7,9,11) 108.1907 -DE/DX = 0.0 ! ! A22 A(7,9,12) 114.015 -DE/DX = 0.0 ! ! A23 A(10,9,11) 107.1341 -DE/DX = 0.0 ! ! A24 A(10,9,12) 109.9186 -DE/DX = 0.0 ! ! A25 A(11,9,12) 109.9252 -DE/DX = 0.0 ! ! A26 A(9,12,13) 111.041 -DE/DX = 0.0 ! ! A27 A(9,12,14) 110.1802 -DE/DX = 0.0 ! ! A28 A(9,12,15) 111.2857 -DE/DX = 0.0 ! ! A29 A(13,12,14) 108.2306 -DE/DX = 0.0 ! ! A30 A(13,12,15) 108.3031 -DE/DX = 0.0 ! ! A31 A(14,12,15) 107.68 -DE/DX = 0.0 ! ! A32 A(5,16,17) 105.0036 -DE/DX = 0.0 ! ! A33 A(8,17,16) 93.4508 -DE/DX = 0.0 ! ! A34 A(7,19,20) 112.0359 -DE/DX = 0.0 ! ! A35 A(18,20,19) 103.5086 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) -58.7129 -DE/DX = 0.0 ! ! D2 D(2,1,5,7) 61.9934 -DE/DX = 0.0 ! ! D3 D(2,1,5,16) -179.1524 -DE/DX = 0.0 ! ! D4 D(3,1,5,6) 60.1442 -DE/DX = 0.0 ! ! D5 D(3,1,5,7) -179.1496 -DE/DX = 0.0 ! ! D6 D(3,1,5,16) -60.2954 -DE/DX = 0.0 ! ! D7 D(4,1,5,6) -179.2189 -DE/DX = 0.0 ! ! D8 D(4,1,5,7) -58.5127 -DE/DX = 0.0 ! ! D9 D(4,1,5,16) 60.3415 -DE/DX = 0.0 ! ! D10 D(1,5,7,8) 148.8718 -DE/DX = 0.0 ! ! D11 D(1,5,7,9) -98.4664 -DE/DX = 0.0 ! ! D12 D(1,5,7,19) 35.834 -DE/DX = 0.0 ! ! D13 D(6,5,7,8) -87.0837 -DE/DX = 0.0 ! ! D14 D(6,5,7,9) 25.5781 -DE/DX = 0.0 ! ! D15 D(6,5,7,19) 159.8786 -DE/DX = 0.0 ! ! D16 D(16,5,7,8) 27.5788 -DE/DX = 0.0 ! ! D17 D(16,5,7,9) 140.2406 -DE/DX = 0.0 ! ! D18 D(16,5,7,19) -85.459 -DE/DX = 0.0 ! ! D19 D(1,5,16,17) -167.9878 -DE/DX = 0.0 ! ! D20 D(6,5,16,17) 70.2713 -DE/DX = 0.0 ! ! D21 D(7,5,16,17) -41.268 -DE/DX = 0.0 ! ! D22 D(5,7,8,17) -8.1329 -DE/DX = 0.0 ! ! D23 D(9,7,8,17) -126.9192 -DE/DX = 0.0 ! ! D24 D(19,7,8,17) 111.5657 -DE/DX = 0.0 ! ! D25 D(5,7,9,10) -58.7861 -DE/DX = 0.0 ! ! D26 D(5,7,9,11) -174.1243 -DE/DX = 0.0 ! ! D27 D(5,7,9,12) 63.2519 -DE/DX = 0.0 ! ! D28 D(8,7,9,10) 39.0841 -DE/DX = 0.0 ! ! D29 D(8,7,9,11) -76.254 -DE/DX = 0.0 ! ! D30 D(8,7,9,12) 161.1222 -DE/DX = 0.0 ! ! D31 D(19,7,9,10) 162.5784 -DE/DX = 0.0 ! ! D32 D(19,7,9,11) 47.2402 -DE/DX = 0.0 ! ! D33 D(19,7,9,12) -75.3836 -DE/DX = 0.0 ! ! D34 D(5,7,19,20) 44.5831 -DE/DX = 0.0 ! ! D35 D(8,7,19,20) -53.803 -DE/DX = 0.0 ! ! D36 D(9,7,19,20) -177.1689 -DE/DX = 0.0 ! ! D37 D(7,8,17,16) -15.3831 -DE/DX = 0.0 ! ! D38 D(7,9,12,13) 56.8461 -DE/DX = 0.0 ! ! D39 D(7,9,12,14) 176.7468 -DE/DX = 0.0 ! ! D40 D(7,9,12,15) -63.8834 -DE/DX = 0.0 ! ! D41 D(10,9,12,13) 177.4875 -DE/DX = 0.0 ! ! D42 D(10,9,12,14) -62.6117 -DE/DX = 0.0 ! ! D43 D(10,9,12,15) 56.758 -DE/DX = 0.0 ! ! D44 D(11,9,12,13) -64.8242 -DE/DX = 0.0 ! ! D45 D(11,9,12,14) 55.0766 -DE/DX = 0.0 ! ! D46 D(11,9,12,15) 174.4463 -DE/DX = 0.0 ! ! D47 D(5,16,17,8) 32.2562 -DE/DX = 0.0 ! ! 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Clark Job cpu time: 3 days 6 hours 56 minutes 11.9 seconds. File lengths (MBytes): RWF= 1054 Int= 0 D2E= 0 Chk= 46 Scr= 1 Normal termination of Gaussian 09 at Sat Aug 26 11:23:23 2017.