Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/8168353/Gau-80938.inp" -scrdir="/scratch/8168353/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 80951. 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 23-Nov-2017 ****************************************** %mem=24gb %nprocshared=8 Will use up to 8 processors via shared memory. %chk=23-hp-rs-avtz-16ooh-15-p104.chk ------------------------------------------- # opt freq int=ultrafine wb97xd/aug-cc-pvtz ------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=1,74=-58,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=1,74=-58,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----- Titel ----- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 1 -0.34131 -2.07089 2.01319 6 -0.82626 -2.04941 1.03022 1 -0.26873 -2.7109 0.35873 1 -1.84353 -2.438 1.13425 6 -0.8683 -0.62074 0.49233 1 -1.51048 0.00518 1.12111 6 0.5313 0.02001 0.4106 1 0.96753 0.08974 1.4175 6 1.46519 -0.65151 -0.53504 1 1.03419 -1.14672 -1.40125 6 2.94123 -0.45269 -0.46777 1 3.48093 -1.33512 -0.83431 1 3.28091 -0.23822 0.55347 1 3.26419 0.39469 -1.09701 8 -1.46337 -0.69581 -0.81171 8 -2.10127 0.5745 -1.11873 1 -1.32371 1.15905 -1.23563 8 0.43055 1.39344 -0.0983 8 -0.2054 2.22319 0.93862 1 0.51699 2.85471 1.10897 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0963 estimate D2E/DX2 ! ! R2 R(2,3) 1.0951 estimate D2E/DX2 ! ! R3 R(2,4) 1.0939 estimate D2E/DX2 ! ! R4 R(2,5) 1.5272 estimate D2E/DX2 ! ! R5 R(5,6) 1.0952 estimate D2E/DX2 ! ! R6 R(5,7) 1.5415 estimate D2E/DX2 ! ! R7 R(5,15) 1.4354 estimate D2E/DX2 ! ! R8 R(7,8) 1.0995 estimate D2E/DX2 ! ! R9 R(7,9) 1.4891 estimate D2E/DX2 ! ! R10 R(7,18) 1.4681 estimate D2E/DX2 ! ! R11 R(9,10) 1.0869 estimate D2E/DX2 ! ! R12 R(9,11) 1.4909 estimate D2E/DX2 ! ! R13 R(11,12) 1.0974 estimate D2E/DX2 ! ! R14 R(11,13) 1.0974 estimate D2E/DX2 ! ! R15 R(11,14) 1.1038 estimate D2E/DX2 ! ! R16 R(15,16) 1.4543 estimate D2E/DX2 ! ! R17 R(16,17) 0.9798 estimate D2E/DX2 ! ! R18 R(18,19) 1.4725 estimate D2E/DX2 ! ! R19 R(19,20) 0.9745 estimate D2E/DX2 ! ! A1 A(1,2,3) 108.2242 estimate D2E/DX2 ! ! A2 A(1,2,4) 108.6106 estimate D2E/DX2 ! ! A3 A(1,2,5) 110.2615 estimate D2E/DX2 ! ! A4 A(3,2,4) 108.4924 estimate D2E/DX2 ! ! A5 A(3,2,5) 111.2921 estimate D2E/DX2 ! ! A6 A(4,2,5) 109.8902 estimate D2E/DX2 ! ! A7 A(2,5,6) 110.3995 estimate D2E/DX2 ! ! A8 A(2,5,7) 112.492 estimate D2E/DX2 ! ! A9 A(2,5,15) 106.4077 estimate D2E/DX2 ! ! A10 A(6,5,7) 108.9817 estimate D2E/DX2 ! ! A11 A(6,5,15) 107.962 estimate D2E/DX2 ! ! A12 A(7,5,15) 110.4872 estimate D2E/DX2 ! ! A13 A(5,7,8) 109.7568 estimate D2E/DX2 ! ! A14 A(5,7,9) 114.5607 estimate D2E/DX2 ! ! A15 A(5,7,18) 110.1775 estimate D2E/DX2 ! ! A16 A(8,7,9) 111.1817 estimate D2E/DX2 ! ! A17 A(8,7,18) 106.5781 estimate D2E/DX2 ! ! A18 A(9,7,18) 104.1692 estimate D2E/DX2 ! ! A19 A(7,9,10) 117.5737 estimate D2E/DX2 ! ! A20 A(7,9,11) 122.1488 estimate D2E/DX2 ! ! A21 A(10,9,11) 119.2961 estimate D2E/DX2 ! ! A22 A(9,11,12) 111.3823 estimate D2E/DX2 ! ! A23 A(9,11,13) 111.9937 estimate D2E/DX2 ! ! A24 A(9,11,14) 111.4896 estimate D2E/DX2 ! ! A25 A(12,11,13) 108.4063 estimate D2E/DX2 ! ! A26 A(12,11,14) 106.4402 estimate D2E/DX2 ! ! A27 A(13,11,14) 106.8524 estimate D2E/DX2 ! ! A28 A(5,15,16) 109.1452 estimate D2E/DX2 ! ! A29 A(15,16,17) 101.4333 estimate D2E/DX2 ! ! A30 A(7,18,19) 108.222 estimate D2E/DX2 ! ! A31 A(18,19,20) 99.6784 estimate D2E/DX2 ! ! D1 D(1,2,5,6) -65.4809 estimate D2E/DX2 ! ! D2 D(1,2,5,7) 56.4962 estimate D2E/DX2 ! ! D3 D(1,2,5,15) 177.6153 estimate D2E/DX2 ! ! D4 D(3,2,5,6) 174.4097 estimate D2E/DX2 ! ! D5 D(3,2,5,7) -63.6132 estimate D2E/DX2 ! ! D6 D(3,2,5,15) 57.5059 estimate D2E/DX2 ! ! D7 D(4,2,5,6) 54.2102 estimate D2E/DX2 ! ! D8 D(4,2,5,7) 176.1873 estimate D2E/DX2 ! ! D9 D(4,2,5,15) -62.6937 estimate D2E/DX2 ! ! D10 D(2,5,7,8) -62.3563 estimate D2E/DX2 ! ! D11 D(2,5,7,9) 63.536 estimate D2E/DX2 ! ! D12 D(2,5,7,18) -179.4199 estimate D2E/DX2 ! ! D13 D(6,5,7,8) 60.4211 estimate D2E/DX2 ! ! D14 D(6,5,7,9) -173.6866 estimate D2E/DX2 ! ! D15 D(6,5,7,18) -56.6425 estimate D2E/DX2 ! ! D16 D(15,5,7,8) 178.8884 estimate D2E/DX2 ! ! D17 D(15,5,7,9) -55.2194 estimate D2E/DX2 ! ! D18 D(15,5,7,18) 61.8248 estimate D2E/DX2 ! ! D19 D(2,5,15,16) 153.4954 estimate D2E/DX2 ! ! D20 D(6,5,15,16) 34.9771 estimate D2E/DX2 ! ! D21 D(7,5,15,16) -84.1104 estimate D2E/DX2 ! ! D22 D(5,7,9,10) 29.8018 estimate D2E/DX2 ! ! D23 D(5,7,9,11) -161.6211 estimate D2E/DX2 ! ! D24 D(8,7,9,10) 154.9489 estimate D2E/DX2 ! ! D25 D(8,7,9,11) -36.4739 estimate D2E/DX2 ! ! D26 D(18,7,9,10) -90.6306 estimate D2E/DX2 ! ! D27 D(18,7,9,11) 77.9465 estimate D2E/DX2 ! ! D28 D(5,7,18,19) 70.1246 estimate D2E/DX2 ! ! D29 D(8,7,18,19) -48.8976 estimate D2E/DX2 ! ! D30 D(9,7,18,19) -166.5422 estimate D2E/DX2 ! ! D31 D(7,9,11,12) 150.9438 estimate D2E/DX2 ! ! D32 D(7,9,11,13) 29.3529 estimate D2E/DX2 ! ! D33 D(7,9,11,14) -90.3192 estimate D2E/DX2 ! ! D34 D(10,9,11,12) -40.6691 estimate D2E/DX2 ! ! D35 D(10,9,11,13) -162.26 estimate D2E/DX2 ! ! D36 D(10,9,11,14) 78.0679 estimate D2E/DX2 ! ! D37 D(5,15,16,17) 69.9904 estimate D2E/DX2 ! ! D38 D(7,18,19,20) 118.1812 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 98 maximum allowed number of steps= 120. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.341307 -2.070887 2.013187 2 6 0 -0.826264 -2.049414 1.030217 3 1 0 -0.268729 -2.710902 0.358728 4 1 0 -1.843527 -2.437998 1.134249 5 6 0 -0.868296 -0.620736 0.492326 6 1 0 -1.510480 0.005180 1.121109 7 6 0 0.531301 0.020012 0.410597 8 1 0 0.967528 0.089742 1.417496 9 6 0 1.465191 -0.651512 -0.535043 10 1 0 1.034189 -1.146724 -1.401252 11 6 0 2.941231 -0.452693 -0.467766 12 1 0 3.480926 -1.335120 -0.834312 13 1 0 3.280913 -0.238219 0.553465 14 1 0 3.264185 0.394689 -1.097008 15 8 0 -1.463371 -0.695812 -0.811711 16 8 0 -2.101271 0.574503 -1.118727 17 1 0 -1.323712 1.159050 -1.235626 18 8 0 0.430551 1.393439 -0.098303 19 8 0 -0.205402 2.223188 0.938615 20 1 0 0.516990 2.854708 1.108968 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.096300 0.000000 3 H 1.775421 1.095130 0.000000 4 H 1.778754 1.093912 1.776485 0.000000 5 C 2.166489 1.527159 2.178560 2.159996 0.000000 6 H 2.544174 2.167434 3.082251 2.465809 1.095235 7 C 2.775175 2.551360 2.846161 3.493608 1.541463 8 H 2.595422 2.818450 3.239279 3.791006 2.175079 9 C 3.430967 3.107239 2.836616 4.114083 2.549823 10 H 3.795321 3.191892 2.691055 4.046900 2.735279 11 C 4.421395 4.357464 4.010791 5.422342 3.932240 12 H 4.822766 4.747480 4.168457 5.782852 4.602830 13 H 4.313924 4.514047 4.330363 5.606801 4.167252 14 H 5.362085 5.218285 4.923956 6.252307 4.542518 15 O 3.336152 2.372940 2.618718 2.639411 1.435362 16 O 4.461440 3.623333 4.041654 3.770609 2.354637 17 H 4.685339 3.959260 4.316420 4.338810 2.522075 18 O 4.129856 3.834890 4.188494 4.622826 2.468349 19 O 4.428573 4.318447 4.968453 4.944530 2.954066 20 H 5.080922 5.085366 5.670646 5.795293 3.791830 6 7 8 9 10 6 H 0.000000 7 C 2.161924 0.000000 8 H 2.497102 1.099546 0.000000 9 C 3.468242 1.489070 2.146983 0.000000 10 H 3.763579 2.212909 3.078739 1.086883 0.000000 11 C 4.748884 2.608205 2.782796 1.490889 2.233805 12 H 5.525777 3.476560 3.663064 2.149435 2.518618 13 H 4.831036 2.765404 2.491156 2.156967 3.113530 14 H 5.279127 3.143551 3.419116 2.155625 2.727893 15 O 2.056551 2.446458 3.390535 2.941935 2.605511 16 O 2.385378 3.094629 4.010604 3.816209 3.587973 17 H 2.630684 2.729200 3.665004 3.398078 3.302079 18 O 2.679894 1.468139 2.070173 2.333034 2.917959 19 O 2.579940 2.382335 2.481267 3.636819 4.285775 20 H 3.497226 2.919491 2.818370 3.986908 4.751858 11 12 13 14 15 11 C 0.000000 12 H 1.097408 0.000000 13 H 1.097404 1.780203 0.000000 14 H 1.103767 1.763016 1.767742 0.000000 15 O 4.424695 4.985509 4.957956 4.860079 0.000000 16 O 5.187071 5.906647 5.694264 5.368512 1.454261 17 H 4.623534 5.428304 5.133788 4.653199 1.907805 18 O 3.138187 4.158309 3.348384 3.166132 2.908756 19 O 4.363433 5.421609 4.285004 4.418733 3.628593 20 H 4.393397 5.487797 4.184979 4.297104 4.496335 16 17 18 19 20 16 O 0.000000 17 H 0.979775 0.000000 18 O 2.849920 2.103778 0.000000 19 O 3.247328 2.666520 1.472453 0.000000 20 H 4.125197 3.429367 1.897441 0.974519 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 1 0 -0.341308 -2.070887 2.013187 2 6 0 -0.826265 -2.049414 1.030217 3 1 0 -0.268730 -2.710902 0.358728 4 1 0 -1.843528 -2.437998 1.134249 5 6 0 -0.868296 -0.620736 0.492326 6 1 0 -1.510480 0.005180 1.121109 7 6 0 0.531301 0.020012 0.410597 8 1 0 0.967528 0.089742 1.417496 9 6 0 1.465191 -0.651512 -0.535043 10 1 0 1.034189 -1.146724 -1.401252 11 6 0 2.941231 -0.452694 -0.467766 12 1 0 3.480926 -1.335121 -0.834312 13 1 0 3.280913 -0.238220 0.553465 14 1 0 3.264185 0.394688 -1.097008 15 8 0 -1.463371 -0.695812 -0.811711 16 8 0 -2.101271 0.574503 -1.118727 17 1 0 -1.323712 1.159050 -1.235626 18 8 0 0.430551 1.393439 -0.098303 19 8 0 -0.205402 2.223188 0.938615 20 1 0 0.516990 2.854708 1.108968 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6836936 1.3085063 0.9745583 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 503.3263544752 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 = 503.3150477327 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.93D-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) = -497.834177124 A.U. after 17 cycles NFock= 17 Conv=0.67D-08 -V/T= 2.0064 = 0.0000 = 0.0000 = 0.5000 = 0.7551 S= 0.5025 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7551, after 0.7500 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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 -- -19.32991 -19.32243 -19.30484 -19.29319 -10.35750 Alpha occ. eigenvalues -- -10.34650 -10.31650 -10.29628 -10.28829 -1.22810 Alpha occ. eigenvalues -- -1.20710 -1.03458 -1.00440 -0.89488 -0.85397 Alpha occ. eigenvalues -- -0.78977 -0.72222 -0.67581 -0.62868 -0.60924 Alpha occ. eigenvalues -- -0.58949 -0.57498 -0.54730 -0.53522 -0.51826 Alpha occ. eigenvalues -- -0.51118 -0.49072 -0.48682 -0.47691 -0.46198 Alpha occ. eigenvalues -- -0.45558 -0.42904 -0.41774 -0.39430 -0.36623 Alpha occ. eigenvalues -- -0.34365 -0.30002 Alpha virt. eigenvalues -- 0.02412 0.03204 0.03514 0.04232 0.05010 Alpha virt. eigenvalues -- 0.05525 0.05612 0.06126 0.06377 0.07511 Alpha virt. eigenvalues -- 0.07842 0.08318 0.09939 0.10243 0.10513 Alpha virt. eigenvalues -- 0.11138 0.11608 0.11840 0.12285 0.12604 Alpha virt. eigenvalues -- 0.13232 0.13516 0.13919 0.14889 0.15406 Alpha virt. eigenvalues -- 0.15594 0.15675 0.16382 0.16748 0.17466 Alpha virt. eigenvalues -- 0.17959 0.18581 0.20046 0.20170 0.20371 Alpha virt. eigenvalues -- 0.20533 0.21132 0.21692 0.22406 0.23089 Alpha virt. eigenvalues -- 0.23686 0.24014 0.24323 0.24749 0.25317 Alpha virt. eigenvalues -- 0.25711 0.26276 0.26359 0.27317 0.27912 Alpha virt. eigenvalues -- 0.28081 0.28621 0.29484 0.30192 0.30805 Alpha virt. eigenvalues -- 0.31131 0.31900 0.32337 0.32734 0.33245 Alpha virt. eigenvalues -- 0.33462 0.33813 0.34196 0.34528 0.35138 Alpha virt. eigenvalues -- 0.35916 0.36335 0.37102 0.37291 0.37800 Alpha virt. eigenvalues -- 0.38225 0.38729 0.38927 0.39726 0.40058 Alpha virt. eigenvalues -- 0.40426 0.41351 0.41465 0.41649 0.42237 Alpha virt. eigenvalues -- 0.42356 0.42583 0.43625 0.44118 0.44447 Alpha virt. eigenvalues -- 0.45051 0.45699 0.46074 0.46407 0.46663 Alpha virt. eigenvalues -- 0.47230 0.47732 0.48201 0.49253 0.49693 Alpha virt. eigenvalues -- 0.50022 0.50703 0.50964 0.51402 0.52008 Alpha virt. eigenvalues -- 0.53284 0.53689 0.54086 0.54494 0.54582 Alpha virt. eigenvalues -- 0.55413 0.55648 0.56467 0.56663 0.57591 Alpha virt. eigenvalues -- 0.58604 0.59243 0.59796 0.60574 0.60782 Alpha virt. eigenvalues -- 0.61879 0.62580 0.62943 0.63673 0.64452 Alpha virt. eigenvalues -- 0.64591 0.65374 0.65947 0.67424 0.68949 Alpha virt. eigenvalues -- 0.70742 0.71510 0.71796 0.72200 0.72821 Alpha virt. eigenvalues -- 0.73689 0.74982 0.75796 0.76179 0.76701 Alpha virt. eigenvalues -- 0.77031 0.77333 0.78321 0.78746 0.79364 Alpha virt. eigenvalues -- 0.79965 0.80897 0.81579 0.82263 0.82343 Alpha virt. eigenvalues -- 0.82687 0.83593 0.84309 0.85336 0.85748 Alpha virt. eigenvalues -- 0.86309 0.86736 0.87442 0.87902 0.88751 Alpha virt. eigenvalues -- 0.89384 0.90598 0.90986 0.91562 0.92115 Alpha virt. eigenvalues -- 0.92866 0.93188 0.94092 0.94441 0.95171 Alpha virt. eigenvalues -- 0.95626 0.96298 0.97116 0.97502 0.97739 Alpha virt. eigenvalues -- 0.98671 0.98817 0.99310 1.00474 1.01066 Alpha virt. eigenvalues -- 1.01388 1.01957 1.03125 1.03762 1.04325 Alpha virt. eigenvalues -- 1.04952 1.05790 1.06234 1.06845 1.07494 Alpha virt. eigenvalues -- 1.07963 1.08767 1.09568 1.09999 1.10385 Alpha virt. eigenvalues -- 1.11027 1.11482 1.11979 1.12759 1.13692 Alpha virt. eigenvalues -- 1.14167 1.14842 1.15386 1.16024 1.17081 Alpha virt. eigenvalues -- 1.17501 1.18024 1.19155 1.19333 1.20112 Alpha virt. eigenvalues -- 1.21418 1.22170 1.22835 1.23524 1.24566 Alpha virt. eigenvalues -- 1.24718 1.25793 1.26597 1.26663 1.27388 Alpha virt. eigenvalues -- 1.28111 1.29051 1.30087 1.31561 1.31996 Alpha virt. eigenvalues -- 1.33047 1.34312 1.35634 1.35864 1.36271 Alpha virt. eigenvalues -- 1.36548 1.37822 1.39653 1.40385 1.41602 Alpha virt. eigenvalues -- 1.42358 1.42929 1.43057 1.44357 1.45194 Alpha virt. eigenvalues -- 1.45416 1.46763 1.47792 1.48162 1.49637 Alpha virt. eigenvalues -- 1.50265 1.50753 1.51391 1.51468 1.52528 Alpha virt. eigenvalues -- 1.53416 1.54604 1.54798 1.55305 1.56156 Alpha virt. eigenvalues -- 1.56342 1.57447 1.57894 1.58418 1.58729 Alpha virt. eigenvalues -- 1.59589 1.60254 1.61031 1.62193 1.62538 Alpha virt. eigenvalues -- 1.63769 1.64502 1.65063 1.66385 1.66819 Alpha virt. eigenvalues -- 1.68028 1.68466 1.68753 1.69697 1.70505 Alpha virt. eigenvalues -- 1.71323 1.72658 1.73747 1.73923 1.74266 Alpha virt. eigenvalues -- 1.75615 1.76871 1.77781 1.78322 1.78837 Alpha virt. eigenvalues -- 1.80017 1.80812 1.81851 1.82393 1.82517 Alpha virt. eigenvalues -- 1.83904 1.84450 1.85454 1.86640 1.87319 Alpha virt. eigenvalues -- 1.88103 1.88989 1.90294 1.91137 1.92550 Alpha virt. eigenvalues -- 1.92596 1.94662 1.96386 1.98009 1.98324 Alpha virt. eigenvalues -- 1.99113 2.00902 2.01172 2.02435 2.04298 Alpha virt. eigenvalues -- 2.05657 2.05984 2.07121 2.07864 2.09950 Alpha virt. eigenvalues -- 2.10447 2.11572 2.12085 2.12177 2.13535 Alpha virt. eigenvalues -- 2.14133 2.15333 2.15764 2.18351 2.18493 Alpha virt. eigenvalues -- 2.18797 2.20502 2.21044 2.22294 2.23976 Alpha virt. eigenvalues -- 2.24943 2.26797 2.27152 2.28561 2.28829 Alpha virt. eigenvalues -- 2.29988 2.32629 2.34572 2.36284 2.37105 Alpha virt. eigenvalues -- 2.38185 2.39257 2.40827 2.41467 2.43950 Alpha virt. eigenvalues -- 2.45263 2.46132 2.47030 2.48747 2.51166 Alpha virt. eigenvalues -- 2.52097 2.53809 2.55300 2.56346 2.58192 Alpha virt. eigenvalues -- 2.58542 2.60280 2.63322 2.63851 2.64644 Alpha virt. eigenvalues -- 2.68111 2.70081 2.71669 2.72568 2.73933 Alpha virt. eigenvalues -- 2.74383 2.77707 2.77944 2.79545 2.83085 Alpha virt. eigenvalues -- 2.84397 2.86579 2.87300 2.89174 2.92122 Alpha virt. eigenvalues -- 2.93175 2.94347 2.95868 2.96710 3.00225 Alpha virt. eigenvalues -- 3.00942 3.02726 3.03416 3.06424 3.07493 Alpha virt. eigenvalues -- 3.09221 3.11300 3.12531 3.15495 3.16758 Alpha virt. eigenvalues -- 3.19633 3.19839 3.21354 3.22044 3.22764 Alpha virt. eigenvalues -- 3.24403 3.27269 3.27600 3.28878 3.30553 Alpha virt. eigenvalues -- 3.33789 3.34968 3.36007 3.37952 3.38874 Alpha virt. eigenvalues -- 3.40607 3.42770 3.43264 3.44428 3.45608 Alpha virt. eigenvalues -- 3.47063 3.47892 3.49568 3.50689 3.51426 Alpha virt. eigenvalues -- 3.51968 3.53733 3.55367 3.56683 3.57007 Alpha virt. eigenvalues -- 3.58369 3.61856 3.62417 3.63873 3.65328 Alpha virt. eigenvalues -- 3.66926 3.67936 3.68573 3.70360 3.71829 Alpha virt. eigenvalues -- 3.73315 3.73949 3.74739 3.76201 3.77066 Alpha virt. eigenvalues -- 3.77873 3.79386 3.80895 3.82338 3.84057 Alpha virt. eigenvalues -- 3.86268 3.87367 3.89191 3.90984 3.91306 Alpha virt. eigenvalues -- 3.93154 3.93840 3.95855 3.97120 3.97478 Alpha virt. eigenvalues -- 3.98640 4.02460 4.02947 4.03429 4.04601 Alpha virt. eigenvalues -- 4.04790 4.06888 4.08181 4.09717 4.10103 Alpha virt. eigenvalues -- 4.11938 4.12853 4.13867 4.14589 4.15816 Alpha virt. eigenvalues -- 4.17957 4.18142 4.20043 4.20385 4.22037 Alpha virt. eigenvalues -- 4.22432 4.23652 4.27904 4.28647 4.30621 Alpha virt. eigenvalues -- 4.32344 4.32580 4.34256 4.34620 4.37452 Alpha virt. eigenvalues -- 4.38496 4.41711 4.42457 4.44004 4.45343 Alpha virt. eigenvalues -- 4.46578 4.47825 4.49160 4.50838 4.51426 Alpha virt. eigenvalues -- 4.53383 4.54071 4.55904 4.58417 4.58977 Alpha virt. eigenvalues -- 4.59633 4.61196 4.63218 4.63851 4.66333 Alpha virt. eigenvalues -- 4.67398 4.69299 4.70646 4.70679 4.73466 Alpha virt. eigenvalues -- 4.74303 4.78105 4.80128 4.81148 4.81329 Alpha virt. eigenvalues -- 4.84228 4.87255 4.88623 4.90102 4.92198 Alpha virt. eigenvalues -- 4.93494 4.96563 4.97361 4.99153 4.99594 Alpha virt. eigenvalues -- 5.01313 5.02171 5.03692 5.04714 5.05731 Alpha virt. eigenvalues -- 5.08422 5.08716 5.11069 5.11355 5.14078 Alpha virt. eigenvalues -- 5.14705 5.16055 5.19301 5.20094 5.20563 Alpha virt. eigenvalues -- 5.22069 5.23952 5.25147 5.26519 5.27060 Alpha virt. eigenvalues -- 5.29040 5.31101 5.33112 5.35775 5.37241 Alpha virt. eigenvalues -- 5.39951 5.41504 5.46108 5.51589 5.51765 Alpha virt. eigenvalues -- 5.52280 5.54358 5.58593 5.59904 5.63329 Alpha virt. eigenvalues -- 5.66082 5.72534 5.74756 5.78781 5.82249 Alpha virt. eigenvalues -- 5.87208 5.89389 5.90241 5.92418 5.95399 Alpha virt. eigenvalues -- 5.98343 5.98902 6.04405 6.06094 6.12793 Alpha virt. eigenvalues -- 6.14048 6.28109 6.29615 6.33834 6.36870 Alpha virt. eigenvalues -- 6.40658 6.42974 6.43814 6.48553 6.49315 Alpha virt. eigenvalues -- 6.50738 6.52057 6.52471 6.53891 6.57667 Alpha virt. eigenvalues -- 6.60780 6.63497 6.65256 6.73805 6.74238 Alpha virt. eigenvalues -- 6.74965 6.76551 6.78661 6.79531 6.82533 Alpha virt. eigenvalues -- 6.85369 6.90428 6.93145 6.94069 6.94693 Alpha virt. eigenvalues -- 6.97304 6.99662 7.02091 7.04302 7.05386 Alpha virt. eigenvalues -- 7.08693 7.09215 7.11816 7.15382 7.16981 Alpha virt. eigenvalues -- 7.21848 7.27942 7.32102 7.38047 7.41903 Alpha virt. eigenvalues -- 7.45909 7.50682 7.64076 7.65319 7.70938 Alpha virt. eigenvalues -- 7.77917 7.83065 8.08802 8.14586 8.26937 Alpha virt. eigenvalues -- 8.35792 14.73380 15.01919 15.17240 15.55558 Alpha virt. eigenvalues -- 16.33784 16.93772 17.47035 18.25398 19.09961 Beta occ. eigenvalues -- -19.32842 -19.32166 -19.30479 -19.29319 -10.35824 Beta occ. eigenvalues -- -10.34641 -10.30562 -10.29695 -10.28819 -1.22525 Beta occ. eigenvalues -- -1.20672 -1.03041 -1.00385 -0.87899 -0.84989 Beta occ. eigenvalues -- -0.78702 -0.71384 -0.66591 -0.62301 -0.60648 Beta occ. eigenvalues -- -0.58509 -0.57259 -0.54224 -0.53364 -0.51589 Beta occ. eigenvalues -- -0.49764 -0.48686 -0.48460 -0.47551 -0.45934 Beta occ. eigenvalues -- -0.45225 -0.42593 -0.41648 -0.39172 -0.36518 Beta occ. eigenvalues -- -0.34274 Beta virt. eigenvalues -- -0.01490 0.02564 0.03338 0.03677 0.04360 Beta virt. eigenvalues -- 0.05301 0.05626 0.05840 0.06272 0.06489 Beta virt. eigenvalues -- 0.07733 0.08184 0.08813 0.09973 0.10379 Beta virt. eigenvalues -- 0.10795 0.11244 0.11660 0.11883 0.12569 Beta virt. eigenvalues -- 0.12829 0.13335 0.13615 0.14066 0.15012 Beta virt. eigenvalues -- 0.15496 0.15755 0.15812 0.16483 0.16896 Beta virt. eigenvalues -- 0.17771 0.18107 0.18670 0.20110 0.20294 Beta virt. eigenvalues -- 0.20452 0.20620 0.21441 0.21954 0.22546 Beta virt. eigenvalues -- 0.23170 0.23794 0.24145 0.24366 0.24797 Beta virt. eigenvalues -- 0.25627 0.25828 0.26418 0.26569 0.27415 Beta virt. eigenvalues -- 0.27998 0.28259 0.28720 0.29724 0.30280 Beta virt. eigenvalues -- 0.30908 0.31185 0.31967 0.32450 0.32815 Beta virt. eigenvalues -- 0.33325 0.33586 0.34002 0.34479 0.34947 Beta virt. eigenvalues -- 0.35212 0.36054 0.36597 0.37152 0.37461 Beta virt. eigenvalues -- 0.37945 0.38328 0.38938 0.38997 0.39792 Beta virt. eigenvalues -- 0.40122 0.40540 0.41528 0.41609 0.41820 Beta virt. eigenvalues -- 0.42429 0.42542 0.42667 0.43703 0.44157 Beta virt. eigenvalues -- 0.44540 0.45108 0.45706 0.46217 0.46576 Beta virt. eigenvalues -- 0.46934 0.47262 0.47754 0.48213 0.49349 Beta virt. eigenvalues -- 0.49765 0.50069 0.50752 0.51044 0.51503 Beta virt. eigenvalues -- 0.52060 0.53359 0.53768 0.54112 0.54652 Beta virt. eigenvalues -- 0.54746 0.55451 0.55867 0.56607 0.56734 Beta virt. eigenvalues -- 0.57616 0.58679 0.59271 0.59934 0.60580 Beta virt. eigenvalues -- 0.60848 0.61940 0.62763 0.62954 0.63721 Beta virt. eigenvalues -- 0.64541 0.64701 0.65327 0.65957 0.67672 Beta virt. eigenvalues -- 0.68941 0.70717 0.71543 0.71818 0.72233 Beta virt. eigenvalues -- 0.72903 0.73755 0.75049 0.75759 0.76446 Beta virt. eigenvalues -- 0.76819 0.77132 0.77408 0.78493 0.78819 Beta virt. eigenvalues -- 0.79380 0.79979 0.80925 0.81668 0.82368 Beta virt. eigenvalues -- 0.82376 0.82752 0.83647 0.84462 0.85432 Beta virt. eigenvalues -- 0.85855 0.86296 0.86768 0.87463 0.88114 Beta virt. eigenvalues -- 0.88759 0.89447 0.90630 0.90975 0.91684 Beta virt. eigenvalues -- 0.92198 0.93064 0.93247 0.94143 0.94624 Beta virt. eigenvalues -- 0.95280 0.95655 0.96324 0.97171 0.97516 Beta virt. eigenvalues -- 0.97795 0.98796 0.98851 0.99402 1.00506 Beta virt. eigenvalues -- 1.01128 1.01438 1.02016 1.03203 1.03770 Beta virt. eigenvalues -- 1.04325 1.04954 1.05812 1.06235 1.06834 Beta virt. eigenvalues -- 1.07563 1.08079 1.08860 1.09589 1.10033 Beta virt. eigenvalues -- 1.10381 1.11068 1.11573 1.12065 1.12749 Beta virt. eigenvalues -- 1.13672 1.14210 1.14807 1.15442 1.16129 Beta virt. eigenvalues -- 1.17071 1.17725 1.18073 1.19260 1.19385 Beta virt. eigenvalues -- 1.20124 1.21438 1.22161 1.22864 1.23484 Beta virt. eigenvalues -- 1.24682 1.24708 1.25798 1.26609 1.26664 Beta virt. eigenvalues -- 1.27426 1.28073 1.29086 1.30429 1.31553 Beta virt. eigenvalues -- 1.32072 1.33050 1.34403 1.35584 1.35856 Beta virt. eigenvalues -- 1.36355 1.36629 1.37816 1.39661 1.40458 Beta virt. eigenvalues -- 1.41762 1.42280 1.42901 1.43094 1.44415 Beta virt. eigenvalues -- 1.45167 1.45562 1.46890 1.47837 1.48264 Beta virt. eigenvalues -- 1.49723 1.50296 1.50820 1.51465 1.51661 Beta virt. eigenvalues -- 1.52675 1.53493 1.54633 1.54905 1.55381 Beta virt. eigenvalues -- 1.56247 1.56516 1.57516 1.57999 1.58586 Beta virt. eigenvalues -- 1.58874 1.59707 1.60401 1.61117 1.62291 Beta virt. eigenvalues -- 1.62606 1.63873 1.64641 1.65429 1.66466 Beta virt. eigenvalues -- 1.66973 1.68294 1.68741 1.68786 1.69917 Beta virt. eigenvalues -- 1.70661 1.71412 1.72833 1.73793 1.74028 Beta virt. eigenvalues -- 1.74377 1.75693 1.76899 1.78087 1.78497 Beta virt. eigenvalues -- 1.79022 1.80079 1.81209 1.81921 1.82466 Beta virt. eigenvalues -- 1.82560 1.84033 1.84579 1.85767 1.86794 Beta virt. eigenvalues -- 1.87486 1.88170 1.89069 1.90442 1.91295 Beta virt. eigenvalues -- 1.92650 1.92708 1.94778 1.96411 1.98228 Beta virt. eigenvalues -- 1.98469 1.99336 2.01048 2.01457 2.02524 Beta virt. eigenvalues -- 2.04498 2.05946 2.06140 2.07472 2.07941 Beta virt. eigenvalues -- 2.10054 2.10706 2.11551 2.12169 2.12569 Beta virt. eigenvalues -- 2.13633 2.14207 2.15492 2.15906 2.18411 Beta virt. eigenvalues -- 2.18752 2.19062 2.20610 2.21202 2.22554 Beta virt. eigenvalues -- 2.24050 2.25007 2.27003 2.27305 2.28675 Beta virt. eigenvalues -- 2.29100 2.30131 2.32784 2.34640 2.36325 Beta virt. eigenvalues -- 2.37194 2.38229 2.39420 2.40870 2.41883 Beta virt. eigenvalues -- 2.44221 2.45711 2.46314 2.47192 2.48860 Beta virt. eigenvalues -- 2.51418 2.52259 2.53921 2.55433 2.56475 Beta virt. eigenvalues -- 2.58272 2.58663 2.60437 2.63425 2.64067 Beta virt. eigenvalues -- 2.64766 2.68253 2.70341 2.71742 2.72666 Beta virt. eigenvalues -- 2.74099 2.74520 2.77828 2.77998 2.79637 Beta virt. eigenvalues -- 2.83258 2.84526 2.86669 2.87743 2.89484 Beta virt. eigenvalues -- 2.92317 2.93388 2.94469 2.96167 2.96911 Beta virt. eigenvalues -- 3.00604 3.01572 3.03094 3.03932 3.07038 Beta virt. eigenvalues -- 3.07736 3.09658 3.11522 3.12738 3.15641 Beta virt. eigenvalues -- 3.17428 3.19967 3.20193 3.21648 3.22233 Beta virt. eigenvalues -- 3.23065 3.24807 3.27804 3.28202 3.29397 Beta virt. eigenvalues -- 3.31335 3.34003 3.35192 3.36551 3.38831 Beta virt. eigenvalues -- 3.39580 3.41015 3.43028 3.43760 3.44668 Beta virt. eigenvalues -- 3.45827 3.47539 3.48317 3.49816 3.50821 Beta virt. eigenvalues -- 3.51622 3.52220 3.54141 3.56545 3.57270 Beta virt. eigenvalues -- 3.57702 3.58992 3.62054 3.62876 3.64314 Beta virt. eigenvalues -- 3.65970 3.67595 3.68067 3.68991 3.70792 Beta virt. eigenvalues -- 3.72488 3.73503 3.74614 3.75149 3.76484 Beta virt. eigenvalues -- 3.77645 3.78494 3.79756 3.81954 3.82732 Beta virt. eigenvalues -- 3.84450 3.86514 3.87651 3.89624 3.91407 Beta virt. eigenvalues -- 3.91967 3.93707 3.94512 3.96235 3.97387 Beta virt. eigenvalues -- 3.98097 3.99227 4.02709 4.03442 4.03714 Beta virt. eigenvalues -- 4.04887 4.05094 4.07124 4.08552 4.09864 Beta virt. eigenvalues -- 4.10393 4.12201 4.13158 4.14260 4.14949 Beta virt. eigenvalues -- 4.16129 4.18228 4.18717 4.20354 4.20609 Beta virt. eigenvalues -- 4.22413 4.22734 4.23880 4.28058 4.28922 Beta virt. eigenvalues -- 4.31039 4.32645 4.32885 4.34568 4.34788 Beta virt. eigenvalues -- 4.37742 4.38758 4.41801 4.42936 4.44443 Beta virt. eigenvalues -- 4.45719 4.46801 4.48210 4.49433 4.51228 Beta virt. eigenvalues -- 4.51591 4.53567 4.54192 4.56151 4.58748 Beta virt. eigenvalues -- 4.59578 4.59868 4.61541 4.63645 4.63950 Beta virt. eigenvalues -- 4.66722 4.67730 4.69611 4.70776 4.71020 Beta virt. eigenvalues -- 4.73694 4.74575 4.78383 4.80336 4.81453 Beta virt. eigenvalues -- 4.81567 4.84618 4.87460 4.88745 4.90310 Beta virt. eigenvalues -- 4.92432 4.93674 4.96767 4.97577 4.99349 Beta virt. eigenvalues -- 4.99807 5.01560 5.02280 5.04113 5.05060 Beta virt. eigenvalues -- 5.05928 5.08487 5.09296 5.11451 5.11672 Beta virt. eigenvalues -- 5.14195 5.14865 5.16412 5.19404 5.20275 Beta virt. eigenvalues -- 5.20741 5.22379 5.24357 5.25286 5.26702 Beta virt. eigenvalues -- 5.27167 5.29144 5.31275 5.33250 5.35897 Beta virt. eigenvalues -- 5.37523 5.40200 5.41760 5.46372 5.51697 Beta virt. eigenvalues -- 5.51924 5.52554 5.54540 5.58709 5.60061 Beta virt. eigenvalues -- 5.63529 5.66269 5.72621 5.75080 5.79310 Beta virt. eigenvalues -- 5.82445 5.87360 5.89458 5.90392 5.92702 Beta virt. eigenvalues -- 5.95719 5.98641 5.99015 6.04465 6.06545 Beta virt. eigenvalues -- 6.12884 6.14093 6.28217 6.30066 6.33906 Beta virt. eigenvalues -- 6.37012 6.40686 6.43147 6.43874 6.48748 Beta virt. eigenvalues -- 6.49452 6.50838 6.52134 6.52557 6.53958 Beta virt. eigenvalues -- 6.57758 6.60801 6.63657 6.65299 6.73883 Beta virt. eigenvalues -- 6.74283 6.75036 6.76711 6.78755 6.79587 Beta virt. eigenvalues -- 6.82597 6.85532 6.90443 6.93213 6.94260 Beta virt. eigenvalues -- 6.94739 6.97484 6.99684 7.02143 7.04517 Beta virt. eigenvalues -- 7.05504 7.08775 7.09275 7.11934 7.15459 Beta virt. eigenvalues -- 7.17075 7.22034 7.28112 7.32263 7.38056 Beta virt. eigenvalues -- 7.42063 7.46008 7.50902 7.64187 7.65473 Beta virt. eigenvalues -- 7.70962 7.78090 7.83116 8.09007 8.14597 Beta virt. eigenvalues -- 8.27118 8.35802 14.73536 15.01950 15.17515 Beta virt. eigenvalues -- 15.55577 16.35122 16.93777 17.47048 18.25452 Beta virt. eigenvalues -- 19.10426 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.355524 0.391498 -0.002684 -0.013784 -0.001665 0.004423 2 C 0.391498 6.502514 0.352756 0.529870 -0.328734 -0.324054 3 H -0.002684 0.352756 0.395965 -0.021759 -0.000278 0.002405 4 H -0.013784 0.529870 -0.021759 0.458856 -0.110505 -0.071261 5 C -0.001665 -0.328734 -0.000278 -0.110505 5.825014 0.313397 6 H 0.004423 -0.324054 0.002405 -0.071261 0.313397 0.813312 7 C 0.007191 0.046527 -0.057509 0.015797 -0.184110 -0.142452 8 H 0.002424 -0.017511 0.005770 -0.006118 -0.039974 0.014523 9 C -0.016416 -0.030206 -0.016074 0.009281 0.076203 0.049802 10 H 0.001031 -0.046774 0.005935 -0.005875 -0.016701 0.020801 11 C 0.000595 0.000375 0.002779 -0.001316 -0.016230 -0.003251 12 H 0.000084 0.001016 0.000181 -0.000236 -0.002755 -0.000120 13 H 0.000300 0.000251 0.000161 0.000072 0.005264 0.000023 14 H 0.000035 -0.001480 -0.000371 -0.000007 -0.001650 -0.000244 15 O -0.004240 0.083723 0.016614 0.027260 -0.151744 -0.137498 16 O 0.002255 -0.005564 -0.003994 -0.002457 -0.018398 -0.030999 17 H 0.000540 0.011219 -0.000737 0.000891 0.033840 -0.021160 18 O 0.000406 0.002218 0.004630 -0.002480 0.003050 0.005745 19 O -0.001132 -0.001751 -0.000543 0.000969 0.061892 -0.058878 20 H -0.000006 -0.000631 0.000069 -0.000172 -0.006800 0.005716 7 8 9 10 11 12 1 H 0.007191 0.002424 -0.016416 0.001031 0.000595 0.000084 2 C 0.046527 -0.017511 -0.030206 -0.046774 0.000375 0.001016 3 H -0.057509 0.005770 -0.016074 0.005935 0.002779 0.000181 4 H 0.015797 -0.006118 0.009281 -0.005875 -0.001316 -0.000236 5 C -0.184110 -0.039974 0.076203 -0.016701 -0.016230 -0.002755 6 H -0.142452 0.014523 0.049802 0.020801 -0.003251 -0.000120 7 C 5.822378 0.311436 -0.279387 0.008880 -0.026272 0.001166 8 H 0.311436 0.703865 -0.243948 0.040487 0.013935 -0.007570 9 C -0.279387 -0.243948 7.134178 0.080164 -0.117236 -0.044823 10 H 0.008880 0.040487 0.080164 0.632214 -0.083729 -0.028325 11 C -0.026272 0.013935 -0.117236 -0.083729 6.007102 0.439303 12 H 0.001166 -0.007570 -0.044823 -0.028325 0.439303 0.382439 13 H -0.026416 0.012046 0.027618 0.005823 0.365747 -0.016164 14 H -0.004721 -0.005414 -0.013752 -0.013207 0.392441 0.008761 15 O 0.065830 0.011039 0.024877 -0.007307 -0.004208 0.000082 16 O -0.016004 -0.005206 -0.015586 0.008965 -0.001510 -0.000173 17 H -0.044263 -0.003651 0.009648 -0.009401 0.003505 0.000016 18 O 0.027831 -0.113396 -0.059171 -0.017555 0.010162 0.006499 19 O -0.097726 0.020568 0.006720 -0.003619 -0.000632 -0.000060 20 H -0.005462 0.021081 -0.000481 0.001219 0.000443 0.000017 13 14 15 16 17 18 1 H 0.000300 0.000035 -0.004240 0.002255 0.000540 0.000406 2 C 0.000251 -0.001480 0.083723 -0.005564 0.011219 0.002218 3 H 0.000161 -0.000371 0.016614 -0.003994 -0.000737 0.004630 4 H 0.000072 -0.000007 0.027260 -0.002457 0.000891 -0.002480 5 C 0.005264 -0.001650 -0.151744 -0.018398 0.033840 0.003050 6 H 0.000023 -0.000244 -0.137498 -0.030999 -0.021160 0.005745 7 C -0.026416 -0.004721 0.065830 -0.016004 -0.044263 0.027831 8 H 0.012046 -0.005414 0.011039 -0.005206 -0.003651 -0.113396 9 C 0.027618 -0.013752 0.024877 -0.015586 0.009648 -0.059171 10 H 0.005823 -0.013207 -0.007307 0.008965 -0.009401 -0.017555 11 C 0.365747 0.392441 -0.004208 -0.001510 0.003505 0.010162 12 H -0.016164 0.008761 0.000082 -0.000173 0.000016 0.006499 13 H 0.368444 0.006480 -0.000266 0.000043 0.000373 -0.012047 14 H 0.006480 0.336743 0.000656 -0.000286 0.000293 0.002324 15 O -0.000266 0.000656 8.745043 -0.181302 0.034476 -0.011853 16 O 0.000043 -0.000286 -0.181302 8.518529 0.177274 0.000198 17 H 0.000373 0.000293 0.034476 0.177274 0.543538 0.003064 18 O -0.012047 0.002324 -0.011853 0.000198 0.003064 8.749825 19 O -0.000561 -0.001335 -0.001549 0.008527 0.013683 -0.163626 20 H -0.000783 -0.000433 0.000465 -0.001515 -0.002632 0.016539 19 20 1 H -0.001132 -0.000006 2 C -0.001751 -0.000631 3 H -0.000543 0.000069 4 H 0.000969 -0.000172 5 C 0.061892 -0.006800 6 H -0.058878 0.005716 7 C -0.097726 -0.005462 8 H 0.020568 0.021081 9 C 0.006720 -0.000481 10 H -0.003619 0.001219 11 C -0.000632 0.000443 12 H -0.000060 0.000017 13 H -0.000561 -0.000783 14 H -0.001335 -0.000433 15 O -0.001549 0.000465 16 O 0.008527 -0.001515 17 H 0.013683 -0.002632 18 O -0.163626 0.016539 19 O 8.353218 0.172745 20 H 0.172745 0.632471 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.001216 0.000817 0.000943 -0.003826 0.000863 -0.000824 2 C 0.000817 0.017684 0.002467 -0.003074 -0.003913 0.001127 3 H 0.000943 0.002467 0.000718 -0.003672 0.000231 -0.000349 4 H -0.003826 -0.003074 -0.003672 0.012778 -0.003765 0.001956 5 C 0.000863 -0.003913 0.000231 -0.003765 0.015458 0.002211 6 H -0.000824 0.001127 -0.000349 0.001956 0.002211 -0.001331 7 C 0.001397 0.000774 0.003486 -0.004332 -0.006469 0.000507 8 H 0.002037 0.004434 0.000855 -0.001732 -0.012312 -0.003204 9 C -0.005245 -0.002073 -0.006926 0.009742 -0.015640 -0.000726 10 H 0.000056 -0.001911 -0.000974 -0.000051 0.001451 -0.000852 11 C 0.000172 -0.000175 0.000309 -0.000832 -0.002046 0.000140 12 H 0.000041 0.000138 0.000303 -0.000103 -0.000093 0.000026 13 H -0.000028 -0.000430 -0.000088 -0.000006 0.000277 -0.000071 14 H -0.000042 -0.000110 -0.000309 0.000066 0.000096 -0.000003 15 O -0.000254 0.000076 -0.000843 0.000037 0.003946 0.000016 16 O 0.000084 0.000006 0.000147 -0.000149 0.000084 0.000102 17 H -0.000016 -0.000137 -0.000072 0.000052 -0.000044 0.000014 18 O -0.000421 -0.002249 -0.000682 0.000379 0.017483 0.001703 19 O 0.000227 0.000974 0.000338 -0.000241 -0.006285 -0.000485 20 H 0.000018 0.000070 0.000033 -0.000027 -0.000289 0.000047 7 8 9 10 11 12 1 H 0.001397 0.002037 -0.005245 0.000056 0.000172 0.000041 2 C 0.000774 0.004434 -0.002073 -0.001911 -0.000175 0.000138 3 H 0.003486 0.000855 -0.006926 -0.000974 0.000309 0.000303 4 H -0.004332 -0.001732 0.009742 -0.000051 -0.000832 -0.000103 5 C -0.006469 -0.012312 -0.015640 0.001451 -0.002046 -0.000093 6 H 0.000507 -0.003204 -0.000726 -0.000852 0.000140 0.000026 7 C -0.069880 0.033478 0.011896 0.020672 0.018386 -0.000174 8 H 0.033478 0.058018 -0.051309 0.004960 0.003306 -0.000315 9 C 0.011896 -0.051309 1.255275 -0.078021 -0.070900 0.007473 10 H 0.020672 0.004960 -0.078021 -0.059212 0.009484 -0.000004 11 C 0.018386 0.003306 -0.070900 0.009484 -0.056576 0.007209 12 H -0.000174 -0.000315 0.007473 -0.000004 0.007209 0.008617 13 H 0.003146 0.000713 -0.010744 -0.001133 0.002246 0.003874 14 H -0.002527 -0.000599 -0.009964 -0.000329 0.021422 -0.002968 15 O -0.006376 -0.000180 0.002585 0.000007 -0.000322 -0.000053 16 O -0.000347 0.000038 0.000130 -0.000195 -0.000010 0.000001 17 H 0.000718 0.000122 -0.001144 0.000115 -0.000109 -0.000006 18 O -0.027394 -0.031522 -0.001266 -0.002259 0.004763 -0.000319 19 O 0.006222 0.009770 0.000625 0.000465 -0.000280 0.000085 20 H 0.000482 0.000177 0.000431 0.000049 -0.000243 0.000015 13 14 15 16 17 18 1 H -0.000028 -0.000042 -0.000254 0.000084 -0.000016 -0.000421 2 C -0.000430 -0.000110 0.000076 0.000006 -0.000137 -0.002249 3 H -0.000088 -0.000309 -0.000843 0.000147 -0.000072 -0.000682 4 H -0.000006 0.000066 0.000037 -0.000149 0.000052 0.000379 5 C 0.000277 0.000096 0.003946 0.000084 -0.000044 0.017483 6 H -0.000071 -0.000003 0.000016 0.000102 0.000014 0.001703 7 C 0.003146 -0.002527 -0.006376 -0.000347 0.000718 -0.027394 8 H 0.000713 -0.000599 -0.000180 0.000038 0.000122 -0.031522 9 C -0.010744 -0.009964 0.002585 0.000130 -0.001144 -0.001266 10 H -0.001133 -0.000329 0.000007 -0.000195 0.000115 -0.002259 11 C 0.002246 0.021422 -0.000322 -0.000010 -0.000109 0.004763 12 H 0.003874 -0.002968 -0.000053 0.000001 -0.000006 -0.000319 13 H -0.006169 0.002132 0.000054 -0.000008 0.000006 0.000993 14 H 0.002132 0.039425 0.000039 0.000008 0.000041 0.000418 15 O 0.000054 0.000039 0.002777 0.000434 0.000418 0.000372 16 O -0.000008 0.000008 0.000434 0.000004 0.000048 -0.000421 17 H 0.000006 0.000041 0.000418 0.000048 -0.000857 0.000269 18 O 0.000993 0.000418 0.000372 -0.000421 0.000269 0.095216 19 O -0.000217 -0.000511 -0.000339 0.000160 0.000121 -0.021297 20 H -0.000022 -0.000108 -0.000040 0.000025 -0.000050 -0.001818 19 20 1 H 0.000227 0.000018 2 C 0.000974 0.000070 3 H 0.000338 0.000033 4 H -0.000241 -0.000027 5 C -0.006285 -0.000289 6 H -0.000485 0.000047 7 C 0.006222 0.000482 8 H 0.009770 0.000177 9 C 0.000625 0.000431 10 H 0.000465 0.000049 11 C -0.000280 -0.000243 12 H 0.000085 0.000015 13 H -0.000217 -0.000022 14 H -0.000511 -0.000108 15 O -0.000339 -0.000040 16 O 0.000160 0.000025 17 H 0.000121 -0.000050 18 O -0.021297 -0.001818 19 O 0.044298 0.003246 20 H 0.003246 -0.002182 Mulliken charges and spin densities: 1 2 1 H 0.273619 -0.002782 2 C -1.165261 0.014495 3 H 0.316684 -0.004085 4 H 0.192975 0.003198 5 C 0.560881 -0.008755 6 H 0.559769 0.000004 7 C 0.577286 -0.016336 8 H 0.285614 0.016736 9 C -0.581413 1.034199 10 H 0.426970 -0.107683 11 C -0.982006 -0.064054 12 H 0.260661 0.023745 13 H 0.263591 -0.005476 14 H 0.295167 0.046175 15 O -0.510098 0.002355 16 O -0.432795 0.000141 17 H 0.249482 -0.000510 18 O -0.452364 0.031948 19 O -0.306912 0.036875 20 H 0.168149 -0.000188 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.381983 0.010826 5 C 1.120651 -0.008751 7 C 0.862900 0.000400 9 C -0.154442 0.926516 11 C -0.162586 0.000389 15 O -0.510098 0.002355 16 O -0.183314 -0.000370 18 O -0.452364 0.031948 19 O -0.138763 0.036687 Electronic spatial extent (au): = 1355.9950 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.7979 Y= 0.1256 Z= 2.1092 Tot= 4.3461 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.8290 YY= -49.9296 ZZ= -54.1504 XY= 2.2524 XZ= -2.9272 YZ= 0.2970 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.8593 YY= 4.0401 ZZ= -0.1807 XY= 2.2524 XZ= -2.9272 YZ= 0.2970 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 9.2696 YYY= 32.9478 ZZZ= -0.0846 XYY= 3.2670 XXY= 2.7588 XXZ= 6.8883 XZZ= 2.4289 YZZ= 8.0488 YYZ= 5.3503 XYZ= 7.9979 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -871.2582 YYYY= -517.0362 ZZZZ= -273.6903 XXXY= 6.6764 XXXZ= -15.5265 YYYX= 27.3442 YYYZ= 36.3575 ZZZX= 9.3558 ZZZY= 7.7477 XXYY= -233.7301 XXZZ= -191.7125 YYZZ= -129.5708 XXYZ= 3.9570 YYXZ= 11.7667 ZZXY= 1.5296 N-N= 5.033150477327D+02 E-N=-2.173869191368D+03 KE= 4.946545679377D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) -0.00005 -0.22180 -0.07914 -0.07398 2 C(13) 0.00475 5.34264 1.90639 1.78211 3 H(1) 0.00068 3.05212 1.08907 1.01808 4 H(1) 0.00063 2.83134 1.01029 0.94443 5 C(13) 0.00329 3.70019 1.32032 1.23425 6 H(1) 0.00052 2.30462 0.82235 0.76874 7 C(13) -0.01364 -15.33445 -5.47171 -5.11502 8 H(1) 0.00576 25.75129 9.18870 8.58971 9 C(13) 0.03642 40.94462 14.61006 13.65765 10 H(1) -0.01305 -58.31857 -20.80951 -19.45298 11 C(13) -0.02633 -29.60292 -10.56306 -9.87447 12 H(1) 0.01002 44.77964 15.97849 14.93688 13 H(1) 0.00467 20.85268 7.44076 6.95571 14 H(1) 0.02930 130.98486 46.73865 43.69185 15 O(17) 0.00030 -0.17883 -0.06381 -0.05965 16 O(17) 0.00010 -0.05857 -0.02090 -0.01954 17 H(1) 0.00002 0.10264 0.03662 0.03424 18 O(17) 0.15681 -95.05592 -33.91831 -31.70724 19 O(17) 0.00159 -0.96154 -0.34310 -0.32074 20 H(1) -0.00037 -1.66355 -0.59360 -0.55490 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.000400 -0.002401 0.002801 2 Atom 0.005448 -0.005341 -0.000107 3 Atom 0.002782 0.002737 -0.005519 4 Atom 0.002401 -0.000946 -0.001455 5 Atom 0.015238 -0.008013 -0.007225 6 Atom 0.003291 -0.001947 -0.001344 7 Atom 0.001146 -0.004895 0.003749 8 Atom -0.008759 -0.002797 0.011556 9 Atom -0.545889 0.606835 -0.060946 10 Atom -0.050488 0.012007 0.038481 11 Atom 0.006261 0.005522 -0.011783 12 Atom 0.014044 -0.007337 -0.006707 13 Atom 0.009306 -0.005731 -0.003575 14 Atom 0.008883 -0.002866 -0.006017 15 Atom 0.016638 -0.007480 -0.009158 16 Atom 0.003040 -0.001901 -0.001139 17 Atom 0.004136 -0.001239 -0.002897 18 Atom -0.093514 0.059501 0.034013 19 Atom -0.001112 0.044711 -0.043599 20 Atom 0.000668 0.004104 -0.004773 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.002213 -0.004442 -0.002851 2 Atom 0.002504 -0.010056 -0.001044 3 Atom 0.008289 -0.004909 -0.002696 4 Atom 0.002363 -0.001890 -0.000804 5 Atom -0.002006 -0.007111 -0.000205 6 Atom -0.001192 -0.003750 0.000930 7 Atom -0.003966 -0.010987 0.006577 8 Atom -0.003943 -0.007159 0.008448 9 Atom -0.036582 0.025658 -0.745132 10 Atom 0.024545 0.043962 0.021596 11 Atom 0.006378 -0.000623 -0.011293 12 Atom -0.007082 -0.004549 0.001803 13 Atom 0.004562 0.009940 0.003116 14 Atom 0.009281 -0.004833 -0.005192 15 Atom 0.003938 -0.004403 -0.002502 16 Atom -0.000891 0.000365 -0.001010 17 Atom -0.003961 0.002078 -0.000771 18 Atom -0.001167 0.053221 -0.136445 19 Atom -0.089380 -0.061033 0.075208 20 Atom 0.002149 -0.000588 0.004832 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0038 -2.043 -0.729 -0.682 -0.5559 0.8311 -0.0150 1 H(1) Bbb -0.0034 -1.834 -0.654 -0.612 0.6292 0.4326 0.6457 Bcc 0.0073 3.877 1.384 1.293 -0.5432 -0.3495 0.7634 Baa -0.0080 -1.069 -0.381 -0.357 0.6084 -0.2859 0.7404 2 C(13) Bbb -0.0055 -0.738 -0.263 -0.246 0.0680 0.9482 0.3102 Bcc 0.0135 1.807 0.645 0.603 0.7907 0.1383 -0.5963 Baa -0.0080 -4.276 -1.526 -1.426 0.5295 -0.2016 0.8240 3 H(1) Bbb -0.0046 -2.475 -0.883 -0.826 -0.4856 0.7245 0.4893 Bcc 0.0127 6.751 2.409 2.252 0.6956 0.6592 -0.2857 Baa -0.0023 -1.238 -0.442 -0.413 0.5277 -0.5112 0.6784 4 H(1) Bbb -0.0020 -1.082 -0.386 -0.361 -0.1188 0.7464 0.6548 Bcc 0.0043 2.319 0.828 0.774 0.8411 0.4261 -0.3331 Baa -0.0097 -1.297 -0.463 -0.432 0.2789 0.4451 0.8509 5 C(13) Bbb -0.0078 -1.043 -0.372 -0.348 -0.0603 0.8925 -0.4471 Bcc 0.0174 2.340 0.835 0.781 0.9584 -0.0733 -0.2757 Baa -0.0035 -1.855 -0.662 -0.619 0.4527 -0.1781 0.8737 6 H(1) Bbb -0.0022 -1.173 -0.419 -0.391 0.2540 0.9650 0.0650 Bcc 0.0057 3.028 1.080 1.010 0.8547 -0.1925 -0.4821 Baa -0.0095 -1.279 -0.456 -0.427 0.5003 -0.5364 0.6797 7 C(13) Bbb -0.0067 -0.898 -0.320 -0.300 0.6137 0.7734 0.1587 Bcc 0.0162 2.177 0.777 0.726 -0.6108 0.3378 0.7161 Baa -0.0113 -6.036 -2.154 -2.013 0.9499 0.2286 0.2129 8 H(1) Bbb -0.0066 -3.543 -1.264 -1.182 -0.1109 0.8840 -0.4541 Bcc 0.0180 9.579 3.418 3.195 -0.2920 0.4077 0.8652 Baa -0.5478 -73.504 -26.228 -24.518 0.9301 -0.1780 -0.3214 9 C(13) Bbb -0.5429 -72.856 -25.997 -24.302 0.3664 0.5142 0.7755 Bcc 1.0907 146.359 52.225 48.820 -0.0273 0.8390 -0.5435 Baa -0.0713 -38.037 -13.573 -12.688 0.9242 -0.1859 -0.3336 10 H(1) Bbb -0.0001 -0.046 -0.016 -0.015 -0.0006 0.8728 -0.4880 Bcc 0.0714 38.083 13.589 12.703 0.3819 0.4513 0.8066 Baa -0.0176 -2.360 -0.842 -0.787 -0.0997 0.4590 0.8828 11 C(13) Bbb 0.0024 0.321 0.115 0.107 0.8199 -0.4648 0.3342 Bcc 0.0152 2.039 0.727 0.680 0.5637 0.7572 -0.3300 Baa -0.0096 -5.100 -1.820 -1.701 0.2436 0.9469 -0.2099 12 H(1) Bbb -0.0076 -4.062 -1.450 -1.355 0.2494 0.1480 0.9570 Bcc 0.0172 9.163 3.269 3.056 0.9373 -0.2855 -0.2001 Baa -0.0091 -4.869 -1.737 -1.624 -0.4098 -0.2535 0.8762 13 H(1) Bbb -0.0070 -3.719 -1.327 -1.240 -0.3327 0.9360 0.1152 Bcc 0.0161 8.588 3.064 2.865 0.8493 0.2443 0.4679 Baa -0.0102 -5.418 -1.933 -1.807 -0.1695 0.7059 0.6878 14 H(1) Bbb -0.0059 -3.155 -1.126 -1.052 0.5409 -0.5168 0.6636 Bcc 0.0161 8.573 3.059 2.860 0.8238 0.4845 -0.2942 Baa -0.0110 0.798 0.285 0.266 0.0592 0.5301 0.8459 15 O(17) Bbb -0.0071 0.511 0.182 0.170 -0.2320 0.8315 -0.5048 Bcc 0.0181 -1.309 -0.467 -0.437 0.9709 0.1664 -0.1722 Baa -0.0027 0.192 0.068 0.064 0.0968 0.8382 0.5366 16 O(17) Bbb -0.0006 0.044 0.016 0.015 -0.2079 -0.5103 0.8345 Bcc 0.0033 -0.236 -0.084 -0.079 0.9734 -0.1924 0.1248 Baa -0.0037 -1.950 -0.696 -0.650 -0.4559 -0.5161 0.7251 17 H(1) Bbb -0.0031 -1.645 -0.587 -0.549 0.2120 0.7283 0.6517 Bcc 0.0067 3.594 1.283 1.199 0.8644 -0.4508 0.2226 Baa -0.1328 9.607 3.428 3.204 0.7378 -0.3877 -0.5526 18 O(17) Bbb -0.0559 4.045 1.443 1.349 0.6621 0.5750 0.4806 Bcc 0.1887 -13.651 -4.871 -4.554 -0.1314 0.7205 -0.6809 Baa -0.0898 6.499 2.319 2.168 0.3392 -0.2772 0.8989 19 O(17) Bbb -0.0703 5.086 1.815 1.696 0.7582 0.6462 -0.0869 Bcc 0.1601 -11.585 -4.134 -3.864 -0.5568 0.7111 0.4294 Baa -0.0072 -3.817 -1.362 -1.273 0.1815 -0.4169 0.8906 20 H(1) Bbb 0.0004 0.225 0.080 0.075 0.9425 -0.1846 -0.2785 Bcc 0.0067 3.592 1.282 1.198 0.2805 0.8900 0.3594 --------------------------------------------------------------------------------- Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.001590653 0.000552858 -0.003656794 2 6 0.000337461 0.001416992 -0.000023380 3 1 -0.001460590 0.002752282 0.001698702 4 1 0.003653924 0.001785761 -0.000498728 5 6 -0.001333786 -0.001108665 -0.005616619 6 1 0.002283385 -0.001655319 -0.001667721 7 6 -0.000566884 0.005567027 -0.002322940 8 1 -0.001348251 -0.000837717 -0.002811284 9 6 0.000122515 0.000675238 0.000319442 10 1 0.001039235 0.001440348 0.003062002 11 6 -0.000321751 0.000162611 0.000294628 12 1 -0.002510107 0.003214654 0.001349046 13 1 -0.001825747 -0.000781186 -0.003485353 14 1 -0.001999443 -0.003086244 0.002332604 15 8 -0.003214517 0.014130702 0.004246959 16 8 0.016266035 -0.007812979 0.002640362 17 1 -0.008684530 -0.007119006 0.001732352 18 8 -0.006691308 0.002570217 0.015273197 19 8 0.016251468 -0.003747558 -0.010716180 20 1 -0.008406454 -0.008120014 -0.002150297 ------------------------------------------------------------------- Cartesian Forces: Max 0.016266035 RMS 0.005347242 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019137075 RMS 0.004095807 Search for a local minimum. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00336 0.00407 0.00577 0.00790 Eigenvalues --- 0.00886 0.00911 0.00954 0.01224 0.04193 Eigenvalues --- 0.04487 0.04870 0.05385 0.05581 0.05708 Eigenvalues --- 0.07107 0.07258 0.07442 0.08574 0.15729 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16590 0.17970 Eigenvalues --- 0.19361 0.19590 0.22046 0.25000 0.25000 Eigenvalues --- 0.28390 0.29687 0.33269 0.33352 0.33552 Eigenvalues --- 0.33732 0.33970 0.33971 0.34095 0.34215 Eigenvalues --- 0.34226 0.34364 0.35175 0.35448 0.35964 Eigenvalues --- 0.37692 0.40228 0.51429 0.52464 RFO step: Lambda=-4.08968745D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03666644 RMS(Int)= 0.00087593 Iteration 2 RMS(Cart)= 0.00078363 RMS(Int)= 0.00001230 Iteration 3 RMS(Cart)= 0.00000075 RMS(Int)= 0.00001229 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07171 -0.00399 0.00000 -0.01157 -0.01157 2.06013 R2 2.06950 -0.00345 0.00000 -0.00996 -0.00996 2.05954 R3 2.06719 -0.00408 0.00000 -0.01173 -0.01173 2.05546 R4 2.88591 -0.00694 0.00000 -0.02305 -0.02305 2.86286 R5 2.06969 -0.00324 0.00000 -0.00936 -0.00936 2.06033 R6 2.91294 -0.00696 0.00000 -0.02418 -0.02418 2.88876 R7 2.71244 -0.00960 0.00000 -0.02362 -0.02362 2.68882 R8 2.07784 -0.00316 0.00000 -0.00926 -0.00926 2.06858 R9 2.81393 -0.00664 0.00000 -0.01955 -0.01955 2.79439 R10 2.77438 -0.00961 0.00000 -0.02642 -0.02642 2.74796 R11 2.05391 -0.00351 0.00000 -0.00986 -0.00986 2.04405 R12 2.81737 -0.00663 0.00000 -0.01965 -0.01965 2.79772 R13 2.07380 -0.00427 0.00000 -0.01242 -0.01242 2.06138 R14 2.07379 -0.00396 0.00000 -0.01152 -0.01152 2.06227 R15 2.08582 -0.00428 0.00000 -0.01272 -0.01272 2.07309 R16 2.74816 -0.01729 0.00000 -0.04538 -0.04538 2.70277 R17 1.85151 -0.01135 0.00000 -0.02189 -0.02189 1.82962 R18 2.78253 -0.01914 0.00000 -0.05337 -0.05337 2.72916 R19 1.84157 -0.01187 0.00000 -0.02245 -0.02245 1.81913 A1 1.88887 0.00061 0.00000 0.00231 0.00229 1.89116 A2 1.89561 0.00046 0.00000 0.00388 0.00389 1.89950 A3 1.92443 -0.00047 0.00000 -0.00309 -0.00310 1.92133 A4 1.89355 0.00068 0.00000 0.00453 0.00453 1.89808 A5 1.94241 -0.00103 0.00000 -0.00682 -0.00683 1.93559 A6 1.91795 -0.00019 0.00000 -0.00042 -0.00042 1.91752 A7 1.92684 0.00080 0.00000 0.00538 0.00537 1.93221 A8 1.96336 -0.00203 0.00000 -0.01328 -0.01329 1.95007 A9 1.85716 0.00037 0.00000 -0.00062 -0.00065 1.85651 A10 1.90209 0.00036 0.00000 0.00146 0.00146 1.90355 A11 1.88429 -0.00011 0.00000 0.00661 0.00660 1.89089 A12 1.92837 0.00068 0.00000 0.00122 0.00118 1.92954 A13 1.91562 0.00019 0.00000 -0.00186 -0.00190 1.91372 A14 1.99946 -0.00184 0.00000 -0.01069 -0.01071 1.98875 A15 1.92296 0.00081 0.00000 0.00548 0.00550 1.92846 A16 1.94049 0.00052 0.00000 -0.00028 -0.00033 1.94015 A17 1.86014 -0.00018 0.00000 0.00447 0.00447 1.86460 A18 1.81810 0.00065 0.00000 0.00444 0.00446 1.82256 A19 2.05205 0.00044 0.00000 0.00140 0.00140 2.05344 A20 2.13190 -0.00166 0.00000 -0.00733 -0.00733 2.12456 A21 2.08211 0.00121 0.00000 0.00615 0.00615 2.08826 A22 1.94399 -0.00029 0.00000 -0.00136 -0.00136 1.94263 A23 1.95466 -0.00063 0.00000 -0.00402 -0.00403 1.95063 A24 1.94586 -0.00089 0.00000 -0.00564 -0.00565 1.94021 A25 1.89205 0.00059 0.00000 0.00402 0.00402 1.89607 A26 1.85773 0.00068 0.00000 0.00451 0.00451 1.86224 A27 1.86493 0.00067 0.00000 0.00328 0.00327 1.86820 A28 1.90494 -0.00237 0.00000 -0.00932 -0.00932 1.89563 A29 1.77035 -0.00099 0.00000 -0.00605 -0.00605 1.76429 A30 1.88883 -0.00319 0.00000 -0.01255 -0.01255 1.87628 A31 1.73972 -0.00087 0.00000 -0.00528 -0.00528 1.73443 D1 -1.14286 0.00018 0.00000 0.00359 0.00361 -1.13925 D2 0.98605 -0.00020 0.00000 0.00010 0.00009 0.98613 D3 3.09997 -0.00032 0.00000 -0.00669 -0.00668 3.09329 D4 3.04402 0.00039 0.00000 0.00720 0.00720 3.05122 D5 -1.11026 0.00002 0.00000 0.00370 0.00368 -1.10658 D6 1.00367 -0.00011 0.00000 -0.00309 -0.00309 1.00058 D7 0.94615 0.00034 0.00000 0.00620 0.00621 0.95235 D8 3.07505 -0.00004 0.00000 0.00270 0.00268 3.07773 D9 -1.09421 -0.00017 0.00000 -0.00409 -0.00408 -1.09829 D10 -1.08832 0.00023 0.00000 0.00481 0.00480 -1.08352 D11 1.10891 -0.00035 0.00000 -0.00537 -0.00535 1.10356 D12 -3.13147 -0.00014 0.00000 -0.00277 -0.00277 -3.13424 D13 1.05455 0.00013 0.00000 0.00375 0.00375 1.05829 D14 -3.03140 -0.00045 0.00000 -0.00643 -0.00641 -3.03781 D15 -0.98860 -0.00024 0.00000 -0.00383 -0.00383 -0.99243 D16 3.12219 0.00062 0.00000 0.01345 0.01343 3.13562 D17 -0.96376 0.00004 0.00000 0.00327 0.00328 -0.96048 D18 1.07905 0.00025 0.00000 0.00587 0.00586 1.08490 D19 2.67900 0.00099 0.00000 0.00956 0.00957 2.68857 D20 0.61046 -0.00009 0.00000 0.00022 0.00022 0.61069 D21 -1.46800 -0.00085 0.00000 -0.00628 -0.00630 -1.47430 D22 0.52014 0.00029 0.00000 -0.00167 -0.00168 0.51846 D23 -2.82082 0.00035 0.00000 0.00032 0.00031 -2.82051 D24 2.70437 -0.00049 0.00000 -0.01292 -0.01292 2.69145 D25 -0.63659 -0.00043 0.00000 -0.01094 -0.01093 -0.64752 D26 -1.58180 -0.00011 0.00000 -0.00545 -0.00544 -1.58725 D27 1.36042 -0.00006 0.00000 -0.00346 -0.00345 1.35697 D28 1.22390 0.00051 0.00000 -0.00757 -0.00757 1.21634 D29 -0.85342 -0.00005 0.00000 -0.01095 -0.01096 -0.86438 D30 -2.90671 -0.00086 0.00000 -0.01468 -0.01468 -2.92139 D31 2.63447 0.00005 0.00000 0.00155 0.00154 2.63601 D32 0.51231 -0.00005 0.00000 0.00017 0.00017 0.51248 D33 -1.57637 0.00013 0.00000 0.00261 0.00260 -1.57376 D34 -0.70981 0.00002 0.00000 0.00301 0.00301 -0.70680 D35 -2.83197 -0.00008 0.00000 0.00163 0.00164 -2.83033 D36 1.36254 0.00010 0.00000 0.00407 0.00407 1.36661 D37 1.22156 -0.00051 0.00000 -0.05210 -0.05210 1.16946 D38 2.06265 -0.00063 0.00000 -0.08485 -0.08485 1.97780 Item Value Threshold Converged? Maximum Force 0.019137 0.000450 NO RMS Force 0.004096 0.000300 NO Maximum Displacement 0.167983 0.001800 NO RMS Displacement 0.036658 0.001200 NO Predicted change in Energy=-2.090752D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.317847 -2.027636 1.995737 2 6 0 -0.802114 -2.019881 1.019054 3 1 0 -0.235068 -2.666556 0.349675 4 1 0 -1.808171 -2.420120 1.122780 5 6 0 -0.863818 -0.605339 0.480191 6 1 0 -1.506688 0.016879 1.103306 7 6 0 0.523653 0.031546 0.401975 8 1 0 0.955031 0.098493 1.405807 9 6 0 1.445749 -0.651201 -0.530885 10 1 0 1.013986 -1.152129 -1.386836 11 6 0 2.911561 -0.456067 -0.458978 12 1 0 3.446660 -1.337933 -0.813808 13 1 0 3.240797 -0.233895 0.557483 14 1 0 3.231068 0.381928 -1.090773 15 8 0 -1.446253 -0.694623 -0.814929 16 8 0 -2.077595 0.552327 -1.118449 17 1 0 -1.309967 1.138831 -1.182925 18 8 0 0.432163 1.390069 -0.108531 19 8 0 -0.205400 2.193987 0.907822 20 1 0 0.532900 2.765815 1.141492 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090176 0.000000 3 H 1.767651 1.089862 0.000000 4 H 1.771204 1.087704 1.770049 0.000000 5 C 2.148928 1.514962 2.158930 2.144330 0.000000 6 H 2.527809 2.156830 3.063625 2.455653 1.090280 7 C 2.736499 2.519286 2.803239 3.459426 1.528666 8 H 2.547285 2.779325 3.190181 3.749507 2.158787 9 C 3.374708 3.054257 2.768066 4.056066 2.521602 10 H 3.739263 3.136801 2.620896 3.983785 2.703870 11 C 4.350233 4.292025 3.929562 5.351199 3.893303 12 H 4.747709 4.677234 4.083387 5.703924 4.559753 13 H 4.236747 4.443864 4.247666 5.530933 4.122113 14 H 5.284632 5.146515 4.835519 6.176181 4.495633 15 O 3.309088 2.352599 2.590713 2.619740 1.422862 16 O 4.410337 3.579389 3.988922 3.732443 2.317130 17 H 4.595074 3.883824 4.240901 4.269732 2.450945 18 O 4.083033 3.797716 4.136588 4.588328 2.451084 19 O 4.360998 4.257362 4.892575 4.889280 2.907338 20 H 4.942740 4.969924 5.543231 5.689893 3.708480 6 7 8 9 10 6 H 0.000000 7 C 2.148108 0.000000 8 H 2.481578 1.094645 0.000000 9 C 3.440028 1.478726 2.133921 0.000000 10 H 3.731110 2.200308 3.060455 1.081666 0.000000 11 C 4.710131 2.584784 2.759161 1.480491 2.224008 12 H 5.481468 3.449285 3.632936 2.134313 2.506150 13 H 4.785335 2.734504 2.460663 2.140301 3.095516 14 H 5.233887 3.111456 3.390219 2.137334 2.712276 15 O 2.046830 2.426665 3.365541 2.906242 2.566936 16 O 2.355596 3.057678 3.971732 3.769306 3.540491 17 H 2.554276 2.664611 3.593613 3.350126 3.269685 18 O 2.667085 1.454157 2.057857 2.317871 2.904368 19 O 2.543888 2.337425 2.446566 3.590441 4.236609 20 H 3.423160 2.832525 2.713423 3.912306 4.687662 11 12 13 14 15 11 C 0.000000 12 H 1.090836 0.000000 13 H 1.091307 1.772489 0.000000 14 H 1.097034 1.755310 1.759568 0.000000 15 O 4.378829 4.935022 4.905530 4.807534 0.000000 16 O 5.132586 5.846647 5.631358 5.311469 1.430245 17 H 4.570459 5.375510 5.061902 4.604606 1.874979 18 O 3.111020 4.126331 3.311988 3.132893 2.893679 19 O 4.313511 5.364328 4.230086 4.368896 3.584920 20 H 4.312779 5.399440 4.083141 4.236276 4.440637 16 17 18 19 20 16 O 0.000000 17 H 0.968193 0.000000 18 O 2.832072 2.062149 0.000000 19 O 3.210286 2.589333 1.444211 0.000000 20 H 4.101408 3.383216 1.861554 0.962640 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 1 0 -0.302070 -2.026426 2.003763 2 6 0 -0.790926 -2.021234 1.029352 3 1 0 -0.224290 -2.665866 0.357659 4 1 0 -1.794788 -2.425660 1.137986 5 6 0 -0.861121 -0.607252 0.490059 6 1 0 -1.503693 0.012579 1.115855 7 6 0 0.523269 0.035441 0.405030 8 1 0 0.959047 0.104742 1.406799 9 6 0 1.443868 -0.643905 -0.531782 10 1 0 1.010228 -1.147105 -1.385448 11 6 0 2.909163 -0.442548 -0.466831 12 1 0 3.446317 -1.322337 -0.823708 13 1 0 3.242206 -0.218448 0.547966 14 1 0 3.222173 0.396452 -1.100541 15 8 0 -1.449220 -0.699681 -0.802277 16 8 0 -2.087234 0.544432 -1.103479 17 1 0 -1.322400 1.134136 -1.171844 18 8 0 0.423657 1.393294 -0.105738 19 8 0 -0.212537 2.195055 0.913174 20 1 0 0.524426 2.770118 1.143096 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7249221 1.3380624 0.9975919 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 508.9937312412 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 = 508.9823085745 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.70D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-15-p104.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.002136 -0.001607 -0.002531 Ang= 0.42 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7550 S= 0.5025 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) = -497.836193473 A.U. after 13 cycles NFock= 13 Conv=0.73D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7549, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000029189 -0.000395982 0.000020502 2 6 0.000161243 -0.000158682 0.001316043 3 1 -0.000039732 -0.000009039 0.000059722 4 1 0.000117825 -0.000263200 0.000105000 5 6 -0.000886570 -0.002951836 -0.002133800 6 1 -0.000327838 -0.000135494 0.000110522 7 6 0.000874813 0.002673895 -0.002733095 8 1 0.000234090 -0.000363247 0.000395817 9 6 0.000782695 -0.001581660 -0.000409718 10 1 -0.000028228 -0.000118937 0.000163131 11 6 0.000190635 -0.000199194 -0.000113231 12 1 0.000261789 0.000191569 -0.000019599 13 1 0.000062658 -0.000011170 0.000001987 14 1 0.000170077 0.000091243 0.000006880 15 8 -0.002361188 0.004184436 0.001989512 16 8 0.003317309 -0.002779130 -0.000132888 17 1 -0.001669839 0.001219810 -0.001598334 18 8 -0.004117586 0.000203437 0.006174835 19 8 0.005085447 -0.000586482 -0.004675704 20 1 -0.001798413 0.000989666 0.001472416 ------------------------------------------------------------------- Cartesian Forces: Max 0.006174835 RMS 0.001815271 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006428280 RMS 0.001268976 Search for a local minimum. Step number 2 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.02D-03 DEPred=-2.09D-03 R= 9.64D-01 TightC=F SS= 1.41D+00 RLast= 1.50D-01 DXNew= 5.0454D-01 4.5017D-01 Trust test= 9.64D-01 RLast= 1.50D-01 DXMaxT set to 4.50D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00343 0.00407 0.00611 0.00795 Eigenvalues --- 0.00886 0.00910 0.00954 0.01223 0.04261 Eigenvalues --- 0.04526 0.04956 0.05395 0.05636 0.05725 Eigenvalues --- 0.07144 0.07303 0.07344 0.08486 0.15399 Eigenvalues --- 0.15745 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16181 0.16425 0.17895 Eigenvalues --- 0.19226 0.19495 0.21987 0.23672 0.25023 Eigenvalues --- 0.28661 0.30042 0.32957 0.33295 0.33424 Eigenvalues --- 0.33727 0.33971 0.34009 0.34115 0.34208 Eigenvalues --- 0.34244 0.34373 0.35143 0.35612 0.36708 Eigenvalues --- 0.38477 0.40949 0.51447 0.52507 RFO step: Lambda=-1.36769651D-03 EMin= 2.29630738D-03 Quartic linear search produced a step of -0.03081. Iteration 1 RMS(Cart)= 0.06820494 RMS(Int)= 0.00969819 Iteration 2 RMS(Cart)= 0.01528662 RMS(Int)= 0.00064953 Iteration 3 RMS(Cart)= 0.00066369 RMS(Int)= 0.00001449 Iteration 4 RMS(Cart)= 0.00000112 RMS(Int)= 0.00001447 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001447 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06013 0.00001 0.00036 -0.00444 -0.00408 2.05605 R2 2.05954 -0.00005 0.00031 -0.00398 -0.00368 2.05586 R3 2.05546 0.00000 0.00036 -0.00452 -0.00416 2.05130 R4 2.86286 0.00131 0.00071 -0.00460 -0.00389 2.85898 R5 2.06033 0.00018 0.00029 -0.00310 -0.00281 2.05752 R6 2.88876 0.00208 0.00075 -0.00221 -0.00147 2.88729 R7 2.68882 -0.00011 0.00073 -0.00936 -0.00863 2.68019 R8 2.06858 0.00043 0.00029 -0.00232 -0.00204 2.06654 R9 2.79439 0.00188 0.00060 -0.00209 -0.00149 2.79290 R10 2.74796 -0.00042 0.00081 -0.01132 -0.01051 2.73745 R11 2.04405 -0.00006 0.00030 -0.00397 -0.00367 2.04038 R12 2.79772 0.00068 0.00061 -0.00559 -0.00498 2.79274 R13 2.06138 -0.00002 0.00038 -0.00484 -0.00446 2.05692 R14 2.06227 0.00002 0.00036 -0.00438 -0.00403 2.05824 R15 2.07309 0.00011 0.00039 -0.00457 -0.00418 2.06892 R16 2.70277 -0.00172 0.00140 -0.02190 -0.02051 2.68227 R17 1.82962 -0.00048 0.00067 -0.00933 -0.00866 1.82096 R18 2.72916 -0.00348 0.00164 -0.03008 -0.02843 2.70073 R19 1.81913 -0.00043 0.00069 -0.00945 -0.00876 1.81037 A1 1.89116 -0.00023 -0.00007 -0.00071 -0.00077 1.89038 A2 1.89950 -0.00036 -0.00012 -0.00004 -0.00017 1.89933 A3 1.92133 0.00051 0.00010 0.00213 0.00223 1.92356 A4 1.89808 -0.00018 -0.00014 0.00019 0.00006 1.89814 A5 1.93559 -0.00011 0.00021 -0.00362 -0.00341 1.93218 A6 1.91752 0.00035 0.00001 0.00203 0.00205 1.91957 A7 1.93221 -0.00013 -0.00017 -0.00342 -0.00361 1.92860 A8 1.95007 -0.00056 0.00041 -0.00654 -0.00615 1.94391 A9 1.85651 0.00040 0.00002 0.00502 0.00506 1.86157 A10 1.90355 0.00007 -0.00005 -0.00203 -0.00211 1.90144 A11 1.89089 -0.00033 -0.00020 0.00019 -0.00001 1.89088 A12 1.92954 0.00056 -0.00004 0.00718 0.00716 1.93670 A13 1.91372 0.00000 0.00006 -0.00562 -0.00559 1.90813 A14 1.98875 -0.00028 0.00033 -0.00305 -0.00279 1.98596 A15 1.92846 0.00004 -0.00017 0.00636 0.00617 1.93463 A16 1.94015 -0.00031 0.00001 -0.00624 -0.00626 1.93390 A17 1.86460 -0.00040 -0.00014 -0.00278 -0.00288 1.86173 A18 1.82256 0.00097 -0.00014 0.01231 0.01216 1.83471 A19 2.05344 -0.00004 -0.00004 0.00017 0.00013 2.05357 A20 2.12456 -0.00003 0.00023 -0.00300 -0.00277 2.12179 A21 2.08826 0.00007 -0.00019 0.00267 0.00248 2.09075 A22 1.94263 0.00042 0.00004 0.00222 0.00227 1.94489 A23 1.95063 -0.00004 0.00012 -0.00187 -0.00174 1.94889 A24 1.94021 0.00012 0.00017 -0.00159 -0.00142 1.93879 A25 1.89607 -0.00017 -0.00012 0.00075 0.00062 1.89669 A26 1.86224 -0.00025 -0.00014 0.00042 0.00028 1.86252 A27 1.86820 -0.00012 -0.00010 0.00013 0.00003 1.86823 A28 1.89563 0.00643 0.00029 0.02129 0.02158 1.91720 A29 1.76429 0.00416 0.00019 0.02275 0.02294 1.78723 A30 1.87628 0.00495 0.00039 0.01432 0.01470 1.89099 A31 1.73443 0.00452 0.00016 0.02521 0.02538 1.75981 D1 -1.13925 0.00001 -0.00011 0.00173 0.00161 -1.13764 D2 0.98613 -0.00038 0.00000 -0.00779 -0.00779 0.97834 D3 3.09329 0.00024 0.00021 0.00040 0.00061 3.09390 D4 3.05122 0.00004 -0.00022 0.00354 0.00331 3.05454 D5 -1.10658 -0.00036 -0.00011 -0.00598 -0.00608 -1.11266 D6 1.00058 0.00026 0.00010 0.00222 0.00231 1.00289 D7 0.95235 0.00011 -0.00019 0.00429 0.00410 0.95645 D8 3.07773 -0.00029 -0.00008 -0.00523 -0.00530 3.07243 D9 -1.09829 0.00033 0.00013 0.00297 0.00309 -1.09520 D10 -1.08352 0.00057 -0.00015 0.05819 0.05802 -1.02550 D11 1.10356 -0.00005 0.00016 0.04313 0.04329 1.14685 D12 -3.13424 0.00103 0.00009 0.06120 0.06128 -3.07296 D13 1.05829 0.00008 -0.00012 0.04808 0.04796 1.10626 D14 -3.03781 -0.00055 0.00020 0.03303 0.03324 -3.00457 D15 -0.99243 0.00054 0.00012 0.05110 0.05122 -0.94121 D16 3.13562 0.00006 -0.00041 0.05138 0.05096 -3.09660 D17 -0.96048 -0.00057 -0.00010 0.03633 0.03624 -0.92424 D18 1.08490 0.00052 -0.00018 0.05440 0.05422 1.13912 D19 2.68857 0.00043 -0.00030 0.03081 0.03050 2.71907 D20 0.61069 0.00054 -0.00001 0.03200 0.03200 0.64268 D21 -1.47430 0.00032 0.00019 0.03011 0.03032 -1.44398 D22 0.51846 0.00026 0.00005 0.00059 0.00063 0.51909 D23 -2.82051 0.00025 -0.00001 -0.00001 -0.00003 -2.82053 D24 2.69145 -0.00021 0.00040 -0.01434 -0.01392 2.67753 D25 -0.64752 -0.00022 0.00034 -0.01494 -0.01458 -0.66210 D26 -1.58725 -0.00028 0.00017 -0.01375 -0.01359 -1.60084 D27 1.35697 -0.00029 0.00011 -0.01435 -0.01425 1.34272 D28 1.21634 0.00006 0.00023 0.01530 0.01549 1.23182 D29 -0.86438 0.00027 0.00034 0.02019 0.02053 -0.84385 D30 -2.92139 0.00034 0.00045 0.02265 0.02315 -2.89824 D31 2.63601 0.00006 -0.00005 0.00590 0.00585 2.64186 D32 0.51248 0.00001 -0.00001 0.00468 0.00467 0.51715 D33 -1.57376 0.00010 -0.00008 0.00684 0.00676 -1.56701 D34 -0.70680 0.00004 -0.00009 0.00500 0.00491 -0.70190 D35 -2.83033 -0.00001 -0.00005 0.00377 0.00372 -2.82661 D36 1.36661 0.00008 -0.00013 0.00594 0.00581 1.37242 D37 1.16946 0.00215 0.00161 0.27329 0.27489 1.44435 D38 1.97780 0.00024 0.00261 0.01911 0.02172 1.99952 Item Value Threshold Converged? Maximum Force 0.006428 0.000450 NO RMS Force 0.001269 0.000300 NO Maximum Displacement 0.581879 0.001800 NO RMS Displacement 0.080051 0.001200 NO Predicted change in Energy=-7.624558D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.320956 -2.001779 2.023377 2 6 0 -0.803710 -2.007351 1.048340 3 1 0 -0.233915 -2.658172 0.388547 4 1 0 -1.805837 -2.410425 1.155981 5 6 0 -0.868556 -0.603073 0.489160 6 1 0 -1.511622 0.023356 1.105214 7 6 0 0.519258 0.031759 0.415625 8 1 0 0.959781 0.055722 1.416250 9 6 0 1.428281 -0.631743 -0.542364 10 1 0 0.986615 -1.108208 -1.404755 11 6 0 2.892581 -0.442948 -0.477309 12 1 0 3.423168 -1.311940 -0.862163 13 1 0 3.228517 -0.252047 0.541026 14 1 0 3.206804 0.412203 -1.084451 15 8 0 -1.448726 -0.705527 -0.800982 16 8 0 -2.049031 0.529866 -1.158917 17 1 0 -1.299129 1.035847 -1.490842 18 8 0 0.434251 1.406190 -0.033980 19 8 0 -0.154668 2.185203 1.009487 20 1 0 0.577541 2.757562 1.241967 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088017 0.000000 3 H 1.763831 1.087916 0.000000 4 H 1.767552 1.085502 1.766713 0.000000 5 C 2.147107 1.512906 2.153213 2.142351 0.000000 6 H 2.522277 2.151312 3.055608 2.452026 1.088792 7 C 2.725088 2.511682 2.793516 3.452312 1.527890 8 H 2.498441 2.738893 3.137883 3.714602 2.153213 9 C 3.394092 3.066663 2.781350 4.062956 2.518000 10 H 3.776282 3.167238 2.666086 4.006361 2.698840 11 C 4.360070 4.293895 3.928346 5.349181 3.886626 12 H 4.777100 4.690428 4.092782 5.711573 4.554938 13 H 4.225835 4.426885 4.219137 5.511940 4.112410 14 H 5.284979 5.146578 4.841020 6.173600 4.485041 15 O 3.305925 2.351761 2.589125 2.619906 1.418295 16 O 4.418423 3.586122 3.981567 3.750094 2.322332 17 H 4.746970 3.994238 4.279318 4.374839 2.606119 18 O 4.051828 3.788961 4.140533 4.582636 2.451147 19 O 4.311200 4.242673 4.883660 4.885450 2.924869 20 H 4.906040 4.964851 5.542289 5.691747 3.735208 6 7 8 9 10 6 H 0.000000 7 C 2.144778 0.000000 8 H 2.491109 1.093566 0.000000 9 C 3.433175 1.477938 2.127973 0.000000 10 H 3.717737 2.198120 3.051806 1.079725 0.000000 11 C 4.703065 2.579795 2.751355 1.477854 2.221584 12 H 5.477749 3.445426 3.623526 2.131787 2.504536 13 H 4.781534 2.726968 2.451101 2.135124 3.089531 14 H 5.216260 3.101269 3.380783 2.132329 2.709886 15 O 2.041766 2.428309 3.361030 2.889549 2.541176 16 O 2.381522 3.053424 3.988640 3.717683 3.458159 17 H 2.794601 2.819457 3.809790 3.334551 3.135124 18 O 2.645074 1.448596 2.050149 2.323729 2.916561 19 O 2.554226 2.333275 2.437651 3.584572 4.240006 20 H 3.443717 2.848901 2.734304 3.923644 4.702834 11 12 13 14 15 11 C 0.000000 12 H 1.088477 0.000000 13 H 1.089175 1.769238 0.000000 14 H 1.094825 1.751826 1.756097 0.000000 15 O 4.361268 4.909870 4.887047 4.796210 0.000000 16 O 5.082370 5.781459 5.599438 5.257679 1.419394 17 H 4.559004 5.311066 5.127059 4.567003 1.879007 18 O 3.107932 4.124044 3.299743 3.127067 2.931423 19 O 4.289927 5.341722 4.195901 4.339078 3.648110 20 H 4.307967 5.393125 4.071453 4.222078 4.502486 16 17 18 19 20 16 O 0.000000 17 H 0.963610 0.000000 18 O 2.863584 2.294386 0.000000 19 O 3.321254 2.980345 1.429165 0.000000 20 H 4.198304 3.735563 1.864076 0.958004 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 1 0 -0.402652 -1.919291 2.077964 2 6 0 -0.895492 -1.931512 1.108046 3 1 0 -0.365033 -2.629536 0.463890 4 1 0 -1.914794 -2.281624 1.237499 5 6 0 -0.898073 -0.543760 0.505533 6 1 0 -1.503362 0.132135 1.107413 7 6 0 0.518053 0.019941 0.399337 8 1 0 0.969880 0.053378 1.394636 9 6 0 1.383520 -0.716560 -0.545562 10 1 0 0.910066 -1.197398 -1.388439 11 6 0 2.855869 -0.597587 -0.499893 12 1 0 3.339514 -1.502975 -0.862029 13 1 0 3.211529 -0.391834 0.508806 14 1 0 3.204724 0.221955 -1.136519 15 8 0 -1.496274 -0.657714 -0.775377 16 8 0 -2.039700 0.593830 -1.166533 17 1 0 -1.269712 1.052042 -1.521080 18 8 0 0.495057 1.382278 -0.092536 19 8 0 -0.044183 2.221112 0.931226 20 1 0 0.717384 2.763957 1.138850 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6968978 1.3292593 1.0085172 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 508.6365635013 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 = 508.6251354711 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.71D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-15-p104.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999578 0.010540 -0.002746 0.026940 Ang= 3.33 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5024 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) = -497.835838056 A.U. after 13 cycles NFock= 13 Conv=0.90D-08 -V/T= 2.0056 = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7548, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000408399 0.000141420 0.001047696 2 6 -0.000571488 -0.000618456 -0.000616260 3 1 0.000670715 -0.001199468 -0.000674785 4 1 -0.001276652 -0.001019769 0.000216697 5 6 0.000732803 0.002309948 0.000684106 6 1 -0.000750326 0.001003129 0.000689617 7 6 -0.000373359 0.003558555 -0.000148185 8 1 0.000502028 -0.000558159 0.001491019 9 6 -0.000132539 -0.000606211 -0.000201922 10 1 -0.000327489 -0.001076962 -0.000958560 11 6 0.000148887 -0.000113464 -0.000234612 12 1 0.000985313 -0.001082967 -0.000568565 13 1 0.000624729 0.000256590 0.001257329 14 1 0.000765266 0.001262840 -0.000718283 15 8 -0.001516501 -0.003099521 -0.001787798 16 8 -0.002098789 -0.000478379 -0.000503559 17 1 0.001230850 0.001534310 0.001605274 18 8 0.002078441 -0.000613392 -0.000783093 19 8 -0.004354628 -0.001847149 -0.000995670 20 1 0.003254340 0.002247104 0.001199556 ------------------------------------------------------------------- Cartesian Forces: Max 0.004354628 RMS 0.001375525 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004121481 RMS 0.001192301 Search for a local minimum. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 DE= 3.55D-04 DEPred=-7.62D-04 R=-4.66D-01 Trust test=-4.66D-01 RLast= 3.27D-01 DXMaxT set to 2.25D-01 ITU= -1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.64475. Iteration 1 RMS(Cart)= 0.05048895 RMS(Int)= 0.00330174 Iteration 2 RMS(Cart)= 0.00337744 RMS(Int)= 0.00001164 Iteration 3 RMS(Cart)= 0.00001807 RMS(Int)= 0.00000333 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000333 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05605 0.00112 0.00263 0.00000 0.00263 2.05868 R2 2.05586 0.00148 0.00237 0.00000 0.00237 2.05823 R3 2.05130 0.00158 0.00268 0.00000 0.00268 2.05398 R4 2.85898 0.00246 0.00251 0.00000 0.00251 2.86148 R5 2.05752 0.00141 0.00181 0.00000 0.00181 2.05933 R6 2.88729 0.00351 0.00095 0.00000 0.00095 2.88824 R7 2.68019 0.00175 0.00556 0.00000 0.00556 2.68575 R8 2.06654 0.00155 0.00131 0.00000 0.00131 2.06785 R9 2.79290 0.00280 0.00096 0.00000 0.00096 2.79386 R10 2.73745 -0.00008 0.00677 0.00000 0.00677 2.74422 R11 2.04038 0.00137 0.00236 0.00000 0.00236 2.04275 R12 2.79274 0.00253 0.00321 0.00000 0.00321 2.79595 R13 2.05692 0.00155 0.00287 0.00000 0.00287 2.05980 R14 2.05824 0.00141 0.00260 0.00000 0.00260 2.06084 R15 2.06892 0.00160 0.00269 0.00000 0.00269 2.07161 R16 2.68227 0.00101 0.01322 0.00000 0.01322 2.69549 R17 1.82096 0.00121 0.00558 0.00000 0.00558 1.82654 R18 2.70073 0.00082 0.01833 0.00000 0.01833 2.71906 R19 1.81037 0.00412 0.00565 0.00000 0.00565 1.81601 A1 1.89038 -0.00009 0.00050 0.00000 0.00050 1.89088 A2 1.89933 -0.00017 0.00011 0.00000 0.00011 1.89944 A3 1.92356 -0.00038 -0.00144 0.00000 -0.00144 1.92212 A4 1.89814 -0.00050 -0.00004 0.00000 -0.00004 1.89810 A5 1.93218 0.00051 0.00220 0.00000 0.00220 1.93437 A6 1.91957 0.00060 -0.00132 0.00000 -0.00132 1.91825 A7 1.92860 0.00027 0.00233 0.00000 0.00233 1.93093 A8 1.94391 -0.00008 0.00397 0.00000 0.00397 1.94789 A9 1.86157 -0.00092 -0.00326 0.00000 -0.00326 1.85830 A10 1.90144 -0.00009 0.00136 0.00000 0.00137 1.90281 A11 1.89088 -0.00038 0.00001 0.00000 0.00000 1.89089 A12 1.93670 0.00119 -0.00461 0.00000 -0.00462 1.93208 A13 1.90813 -0.00079 0.00361 0.00000 0.00361 1.91174 A14 1.98596 0.00046 0.00180 0.00000 0.00182 1.98778 A15 1.93463 0.00104 -0.00398 0.00000 -0.00397 1.93065 A16 1.93390 -0.00008 0.00403 0.00000 0.00404 1.93794 A17 1.86173 0.00032 0.00186 0.00000 0.00185 1.86357 A18 1.83471 -0.00093 -0.00784 0.00000 -0.00784 1.82688 A19 2.05357 0.00016 -0.00008 0.00000 -0.00008 2.05349 A20 2.12179 0.00024 0.00179 0.00000 0.00179 2.12358 A21 2.09075 -0.00039 -0.00160 0.00000 -0.00160 2.08915 A22 1.94489 0.00027 -0.00146 0.00000 -0.00146 1.94343 A23 1.94889 0.00013 0.00112 0.00000 0.00112 1.95002 A24 1.93879 0.00037 0.00091 0.00000 0.00091 1.93971 A25 1.89669 -0.00022 -0.00040 0.00000 -0.00040 1.89629 A26 1.86252 -0.00029 -0.00018 0.00000 -0.00018 1.86234 A27 1.86823 -0.00031 -0.00002 0.00000 -0.00002 1.86821 A28 1.91720 -0.00387 -0.01391 0.00000 -0.01391 1.90329 A29 1.78723 0.00028 -0.01479 0.00000 -0.01479 1.77244 A30 1.89099 0.00026 -0.00948 0.00000 -0.00948 1.88150 A31 1.75981 -0.00003 -0.01636 0.00000 -0.01636 1.74345 D1 -1.13764 -0.00023 -0.00104 0.00000 -0.00103 -1.13868 D2 0.97834 -0.00022 0.00502 0.00000 0.00502 0.98336 D3 3.09390 0.00061 -0.00039 0.00000 -0.00039 3.09351 D4 3.05454 -0.00021 -0.00214 0.00000 -0.00213 3.05240 D5 -1.11266 -0.00019 0.00392 0.00000 0.00392 -1.10874 D6 1.00289 0.00063 -0.00149 0.00000 -0.00149 1.00140 D7 0.95645 -0.00030 -0.00264 0.00000 -0.00264 0.95381 D8 3.07243 -0.00029 0.00342 0.00000 0.00341 3.07585 D9 -1.09520 0.00054 -0.00200 0.00000 -0.00200 -1.09719 D10 -1.02550 -0.00030 -0.03741 0.00000 -0.03740 -1.06290 D11 1.14685 -0.00069 -0.02791 0.00000 -0.02791 1.11894 D12 -3.07296 -0.00083 -0.03951 0.00000 -0.03951 -3.11247 D13 1.10626 -0.00008 -0.03092 0.00000 -0.03092 1.07533 D14 -3.00457 -0.00046 -0.02143 0.00000 -0.02143 -3.02601 D15 -0.94121 -0.00061 -0.03302 0.00000 -0.03303 -0.97423 D16 -3.09660 0.00013 -0.03286 0.00000 -0.03286 -3.12945 D17 -0.92424 -0.00026 -0.02336 0.00000 -0.02337 -0.94761 D18 1.13912 -0.00040 -0.03496 0.00000 -0.03496 1.10416 D19 2.71907 -0.00144 -0.01966 0.00000 -0.01966 2.69941 D20 0.64268 -0.00106 -0.02063 0.00000 -0.02063 0.62205 D21 -1.44398 -0.00143 -0.01955 0.00000 -0.01955 -1.46353 D22 0.51909 0.00038 -0.00041 0.00000 -0.00041 0.51869 D23 -2.82053 0.00041 0.00002 0.00000 0.00002 -2.82052 D24 2.67753 -0.00039 0.00898 0.00000 0.00897 2.68650 D25 -0.66210 -0.00035 0.00940 0.00000 0.00940 -0.65271 D26 -1.60084 -0.00055 0.00877 0.00000 0.00877 -1.59207 D27 1.34272 -0.00052 0.00919 0.00000 0.00919 1.35191 D28 1.23182 -0.00101 -0.00998 0.00000 -0.00998 1.22185 D29 -0.84385 -0.00083 -0.01323 0.00000 -0.01323 -0.85709 D30 -2.89824 -0.00044 -0.01492 0.00000 -0.01493 -2.91318 D31 2.64186 -0.00001 -0.00377 0.00000 -0.00377 2.63809 D32 0.51715 -0.00001 -0.00301 0.00000 -0.00301 0.51414 D33 -1.56701 0.00005 -0.00436 0.00000 -0.00436 -1.57136 D34 -0.70190 0.00009 -0.00316 0.00000 -0.00316 -0.70506 D35 -2.82661 0.00009 -0.00240 0.00000 -0.00240 -2.82901 D36 1.37242 0.00015 -0.00375 0.00000 -0.00374 1.36867 D37 1.44435 -0.00396 -0.17723 0.00000 -0.17723 1.26712 D38 1.99952 -0.00055 -0.01400 0.00000 -0.01400 1.98552 Item Value Threshold Converged? Maximum Force 0.004121 0.000450 NO RMS Force 0.001192 0.000300 NO Maximum Displacement 0.370879 0.001800 NO RMS Displacement 0.051519 0.001200 NO Predicted change in Energy=-8.624468D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.318634 -2.018770 2.006008 2 6 0 -0.802507 -2.015972 1.029959 3 1 0 -0.234422 -2.664070 0.363970 4 1 0 -1.807058 -2.417456 1.135253 5 6 0 -0.865748 -0.605114 0.483719 6 1 0 -1.508746 0.018523 1.104354 7 6 0 0.521693 0.031344 0.406886 8 1 0 0.956494 0.083223 1.409715 9 6 0 1.439184 -0.644542 -0.535022 10 1 0 1.003887 -1.136988 -1.393231 11 6 0 2.904433 -0.451340 -0.465762 12 1 0 3.438103 -1.328652 -0.831297 13 1 0 3.236155 -0.240085 0.551405 14 1 0 3.221748 0.392844 -1.089002 15 8 0 -1.447545 -0.699367 -0.809552 16 8 0 -2.068180 0.543634 -1.132585 17 1 0 -1.299877 1.107297 -1.294581 18 8 0 0.432039 1.395759 -0.082158 19 8 0 -0.188240 2.191033 0.944063 20 1 0 0.547865 2.763194 1.177066 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089409 0.000000 3 H 1.766294 1.089171 0.000000 4 H 1.769907 1.086922 1.768864 0.000000 5 C 2.148282 1.514232 2.156898 2.143628 0.000000 6 H 2.525848 2.154874 3.060780 2.454371 1.089751 7 C 2.732454 2.516591 2.799787 3.456909 1.528390 8 H 2.529800 2.764945 3.171669 3.737104 2.156813 9 C 3.381606 3.058621 2.772659 4.058464 2.520337 10 H 3.752523 3.147622 2.636881 3.991772 2.702105 11 C 4.353693 4.292629 3.929000 5.350421 3.890942 12 H 4.758113 4.681822 4.086496 5.706534 4.558060 13 H 4.232743 4.437745 4.237422 5.524113 4.118670 14 H 5.284815 5.146554 4.837454 6.175272 4.491881 15 O 3.307966 2.352302 2.590150 2.619798 1.421239 16 O 4.413342 3.581914 3.986440 3.738893 2.319031 17 H 4.650701 3.925006 4.255490 4.311056 2.506626 18 O 4.072217 3.794841 4.138286 4.586530 2.451115 19 O 4.343636 4.252481 4.889853 4.888282 2.913653 20 H 4.930024 4.968458 5.543310 5.690917 3.718135 6 7 8 9 10 6 H 0.000000 7 C 2.146930 0.000000 8 H 2.484923 1.094261 0.000000 9 C 3.437659 1.478446 2.131814 0.000000 10 H 3.726455 2.199531 3.057396 1.080976 0.000000 11 C 4.707674 2.583012 2.756381 1.479554 2.223148 12 H 5.480232 3.447918 3.629588 2.133416 2.505577 13 H 4.784007 2.731825 2.457250 2.138461 3.093391 14 H 5.227667 3.107838 3.386860 2.135555 2.711429 15 O 2.045029 2.427253 3.364074 2.900271 2.557677 16 O 2.364868 3.056117 3.977928 3.751059 3.511413 17 H 2.642715 2.714919 3.667854 3.338911 3.217744 18 O 2.659180 1.452181 2.055112 2.319969 2.908734 19 O 2.547397 2.335984 2.443381 3.588410 4.237905 20 H 3.430474 2.838461 2.720909 3.916422 4.693166 11 12 13 14 15 11 C 0.000000 12 H 1.089998 0.000000 13 H 1.090550 1.771335 0.000000 14 H 1.096249 1.754072 1.758335 0.000000 15 O 4.372576 4.926056 4.898999 4.803468 0.000000 16 O 5.114832 5.823691 5.620143 5.292255 1.426390 17 H 4.559881 5.347610 5.079242 4.582335 1.876457 18 O 3.109929 4.125536 3.307636 3.130822 2.907145 19 O 4.305156 5.356347 4.217938 4.358308 3.607689 20 H 4.311093 5.397240 4.078976 4.231226 4.462917 16 17 18 19 20 16 O 0.000000 17 H 0.966564 0.000000 18 O 2.842641 2.133709 0.000000 19 O 3.249702 2.724289 1.438866 0.000000 20 H 4.135773 3.502168 1.862508 0.960993 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 1 0 -0.338263 -1.991051 2.029204 2 6 0 -0.828144 -1.991660 1.056153 3 1 0 -0.273581 -2.654904 0.393688 4 1 0 -1.837665 -2.377503 1.171871 5 6 0 -0.874585 -0.585920 0.495228 6 1 0 -1.504688 0.053464 1.113060 7 6 0 0.521323 0.029654 0.403114 8 1 0 0.963089 0.085920 1.402656 9 6 0 1.423125 -0.669334 -0.537084 10 1 0 0.975457 -1.164554 -1.387296 11 6 0 2.891397 -0.496514 -0.478843 12 1 0 3.410147 -1.385249 -0.838211 13 1 0 3.232470 -0.279262 0.533959 14 1 0 3.216866 0.336348 -1.113015 15 8 0 -1.465754 -0.685522 -0.793384 16 8 0 -2.070528 0.562779 -1.125918 17 1 0 -1.295258 1.113574 -1.298630 18 8 0 0.448166 1.389946 -0.099961 19 8 0 -0.154223 2.204920 0.921449 20 1 0 0.591446 2.768871 1.143813 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7144330 1.3353532 1.0014497 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 508.8604286631 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 = 508.8489943554 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.71D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Lowest energy guess from the checkpoint file: "23-hp-rs-avtz-16ooh-15-p104.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999950 0.003388 -0.000869 0.009380 Ang= 1.15 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999818 -0.007158 0.001891 -0.017564 Ang= -2.18 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 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) = -497.836427473 A.U. after 10 cycles NFock= 10 Conv=0.68D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7548, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000127224 -0.000211511 0.000387132 2 6 -0.000072401 -0.000320867 0.000625889 3 1 0.000209859 -0.000438162 -0.000199447 4 1 -0.000376111 -0.000528859 0.000143422 5 6 -0.000355792 -0.001071511 -0.001042315 6 1 -0.000463449 0.000286791 0.000274116 7 6 0.000384354 0.002959515 -0.001799046 8 1 0.000319826 -0.000413063 0.000778501 9 6 0.000466307 -0.001241761 -0.000357528 10 1 -0.000137794 -0.000464962 -0.000230783 11 6 0.000175705 -0.000172183 -0.000153343 12 1 0.000518353 -0.000260955 -0.000203942 13 1 0.000259857 0.000093191 0.000445563 14 1 0.000383613 0.000500851 -0.000257885 15 8 -0.002095488 0.001824996 0.000634475 16 8 0.001618571 -0.002145601 -0.000640052 17 1 -0.000754757 0.001376052 0.000106800 18 8 -0.001901874 -0.000043586 0.003759437 19 8 0.001670012 -0.001125573 -0.003650350 20 1 0.000023987 0.001397198 0.001379356 ------------------------------------------------------------------- Cartesian Forces: Max 0.003759437 RMS 0.001138577 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003384141 RMS 0.000839059 Search for a local minimum. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 3 2 4 ITU= 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00249 0.00343 0.00407 0.00769 0.00884 Eigenvalues --- 0.00903 0.00954 0.01100 0.02470 0.04245 Eigenvalues --- 0.04423 0.04928 0.05395 0.05643 0.05718 Eigenvalues --- 0.07143 0.07301 0.07313 0.08466 0.13217 Eigenvalues --- 0.15730 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16024 0.16035 0.16427 0.18022 Eigenvalues --- 0.19294 0.19523 0.21992 0.23138 0.25857 Eigenvalues --- 0.28611 0.29896 0.33107 0.33317 0.33450 Eigenvalues --- 0.33748 0.33971 0.34038 0.34126 0.34215 Eigenvalues --- 0.34303 0.34561 0.35112 0.35427 0.36464 Eigenvalues --- 0.38032 0.40468 0.51483 0.52745 RFO step: Lambda=-5.05375344D-04 EMin= 2.49246928D-03 Quartic linear search produced a step of 0.00522. Iteration 1 RMS(Cart)= 0.03256583 RMS(Int)= 0.00043828 Iteration 2 RMS(Cart)= 0.00050000 RMS(Int)= 0.00001596 Iteration 3 RMS(Cart)= 0.00000033 RMS(Int)= 0.00001596 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05868 0.00040 -0.00001 -0.00045 -0.00046 2.05823 R2 2.05823 0.00049 -0.00001 -0.00003 -0.00004 2.05820 R3 2.05398 0.00056 -0.00001 -0.00004 -0.00005 2.05393 R4 2.86148 0.00174 -0.00001 0.00426 0.00426 2.86574 R5 2.05933 0.00059 -0.00001 0.00061 0.00061 2.05994 R6 2.88824 0.00249 0.00000 0.00815 0.00815 2.89639 R7 2.68575 0.00034 -0.00002 -0.00261 -0.00263 2.68313 R8 2.06785 0.00082 0.00000 0.00162 0.00161 2.06947 R9 2.79386 0.00222 0.00000 0.00600 0.00600 2.79986 R10 2.74422 -0.00027 -0.00002 -0.00501 -0.00503 2.73920 R11 2.04275 0.00045 -0.00001 -0.00018 -0.00019 2.04256 R12 2.79595 0.00134 -0.00001 0.00201 0.00200 2.79795 R13 2.05980 0.00053 -0.00001 -0.00021 -0.00022 2.05957 R14 2.06084 0.00051 -0.00001 -0.00010 -0.00011 2.06073 R15 2.07161 0.00064 -0.00001 0.00026 0.00025 2.07186 R16 2.69549 -0.00093 -0.00004 -0.01069 -0.01073 2.68475 R17 1.82654 0.00018 -0.00002 -0.00313 -0.00315 1.82340 R18 2.71906 -0.00220 -0.00005 -0.01760 -0.01765 2.70141 R19 1.81601 0.00118 -0.00002 -0.00124 -0.00126 1.81476 A1 1.89088 -0.00019 0.00000 -0.00164 -0.00164 1.88924 A2 1.89944 -0.00029 0.00000 -0.00165 -0.00166 1.89778 A3 1.92212 0.00020 0.00000 0.00210 0.00210 1.92423 A4 1.89810 -0.00030 0.00000 -0.00189 -0.00189 1.89621 A5 1.93437 0.00013 -0.00001 -0.00069 -0.00070 1.93368 A6 1.91825 0.00043 0.00000 0.00362 0.00362 1.92187 A7 1.93093 -0.00003 -0.00001 -0.00412 -0.00413 1.92680 A8 1.94789 -0.00036 -0.00001 -0.00258 -0.00262 1.94526 A9 1.85830 0.00023 0.00001 0.00520 0.00520 1.86351 A10 1.90281 0.00010 0.00000 -0.00138 -0.00139 1.90142 A11 1.89089 -0.00039 0.00000 -0.00503 -0.00502 1.88587 A12 1.93208 0.00045 0.00001 0.00797 0.00798 1.94006 A13 1.91174 -0.00029 -0.00001 -0.00787 -0.00791 1.90383 A14 1.98778 0.00005 -0.00001 0.00013 0.00003 1.98781 A15 1.93065 0.00032 0.00001 0.00765 0.00763 1.93828 A16 1.93794 -0.00024 -0.00001 -0.00844 -0.00848 1.92946 A17 1.86357 -0.00002 -0.00001 -0.00049 -0.00044 1.86313 A18 1.82688 0.00021 0.00002 0.00996 0.00994 1.83682 A19 2.05349 0.00002 0.00000 0.00034 0.00034 2.05382 A20 2.12358 0.00007 -0.00001 -0.00073 -0.00073 2.12285 A21 2.08915 -0.00009 0.00000 0.00056 0.00057 2.08971 A22 1.94343 0.00037 0.00000 0.00338 0.00338 1.94682 A23 1.95002 0.00002 0.00000 -0.00067 -0.00067 1.94934 A24 1.93971 0.00021 0.00000 0.00064 0.00064 1.94035 A25 1.89629 -0.00019 0.00000 -0.00075 -0.00075 1.89554 A26 1.86234 -0.00027 0.00000 -0.00133 -0.00133 1.86101 A27 1.86821 -0.00019 0.00000 -0.00151 -0.00151 1.86670 A28 1.90329 0.00205 0.00004 0.01659 0.01663 1.91992 A29 1.77244 0.00273 0.00004 0.02605 0.02609 1.79853 A30 1.88150 0.00338 0.00003 0.01925 0.01928 1.90078 A31 1.74345 0.00284 0.00005 0.02767 0.02772 1.77117 D1 -1.13868 -0.00008 0.00000 0.00162 0.00162 -1.13706 D2 0.98336 -0.00022 -0.00001 -0.00477 -0.00479 0.97858 D3 3.09351 0.00027 0.00000 0.00679 0.00679 3.10030 D4 3.05240 -0.00005 0.00001 0.00275 0.00275 3.05515 D5 -1.10874 -0.00019 -0.00001 -0.00365 -0.00365 -1.11240 D6 1.00140 0.00030 0.00000 0.00792 0.00792 1.00932 D7 0.95381 -0.00005 0.00001 0.00319 0.00319 0.95700 D8 3.07585 -0.00019 -0.00001 -0.00321 -0.00321 3.07264 D9 -1.09719 0.00030 0.00001 0.00836 0.00837 -1.08883 D10 -1.06290 0.00024 0.00011 -0.01507 -0.01497 -1.07788 D11 1.11894 -0.00028 0.00008 -0.03234 -0.03226 1.08668 D12 -3.11247 0.00025 0.00011 -0.01424 -0.01412 -3.12659 D13 1.07533 0.00003 0.00009 -0.02292 -0.02285 1.05249 D14 -3.02601 -0.00048 0.00006 -0.04020 -0.04013 -3.06614 D15 -0.97423 0.00004 0.00009 -0.02210 -0.02199 -0.99622 D16 -3.12945 -0.00011 0.00009 -0.02514 -0.02506 3.12867 D17 -0.94761 -0.00063 0.00007 -0.04242 -0.04235 -0.98996 D18 1.10416 -0.00010 0.00010 -0.02431 -0.02421 1.07996 D19 2.69941 -0.00035 0.00006 -0.01714 -0.01710 2.68231 D20 0.62205 -0.00023 0.00006 -0.01250 -0.01244 0.60961 D21 -1.46353 -0.00038 0.00006 -0.01242 -0.01234 -1.47587 D22 0.51869 0.00026 0.00000 -0.00461 -0.00461 0.51408 D23 -2.82052 0.00027 0.00000 -0.00357 -0.00358 -2.82409 D24 2.68650 -0.00029 -0.00003 -0.02175 -0.02175 2.66474 D25 -0.65271 -0.00028 -0.00003 -0.02071 -0.02072 -0.67342 D26 -1.59207 -0.00031 -0.00003 -0.02083 -0.02087 -1.61294 D27 1.35191 -0.00030 -0.00003 -0.01979 -0.01983 1.33208 D28 1.22185 -0.00042 0.00003 -0.02636 -0.02637 1.19547 D29 -0.85709 -0.00023 0.00004 -0.02084 -0.02080 -0.87789 D30 -2.91318 -0.00005 0.00004 -0.01578 -0.01570 -2.92887 D31 2.63809 0.00004 0.00001 0.00705 0.00706 2.64515 D32 0.51414 0.00000 0.00001 0.00609 0.00610 0.52024 D33 -1.57136 0.00008 0.00001 0.00802 0.00803 -1.56333 D34 -0.70506 0.00006 0.00001 0.00808 0.00809 -0.69697 D35 -2.82901 0.00002 0.00001 0.00712 0.00713 -2.82189 D36 1.36867 0.00010 0.00001 0.00905 0.00906 1.37773 D37 1.26712 -0.00080 0.00051 -0.03263 -0.03212 1.23500 D38 1.98552 -0.00006 0.00004 -0.01354 -0.01350 1.97202 Item Value Threshold Converged? Maximum Force 0.003384 0.000450 NO RMS Force 0.000839 0.000300 NO Maximum Displacement 0.137806 0.001800 NO RMS Displacement 0.032610 0.001200 NO Predicted change in Energy=-2.569208D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.300446 -2.034868 1.982526 2 6 0 -0.795728 -2.020568 1.012591 3 1 0 -0.235302 -2.662241 0.334042 4 1 0 -1.797719 -2.426077 1.126249 5 6 0 -0.864340 -0.602672 0.479126 6 1 0 -1.498810 0.012924 1.116894 7 6 0 0.527530 0.034055 0.398768 8 1 0 0.956091 0.086015 1.405204 9 6 0 1.453277 -0.661694 -0.525422 10 1 0 1.023728 -1.174785 -1.374255 11 6 0 2.918630 -0.462737 -0.452199 12 1 0 3.459848 -1.341929 -0.801401 13 1 0 3.244096 -0.234383 0.563231 14 1 0 3.236852 0.373661 -1.085627 15 8 0 -1.469031 -0.676288 -0.803411 16 8 0 -2.112273 0.553118 -1.108725 17 1 0 -1.372801 1.156119 -1.252257 18 8 0 0.449837 1.395400 -0.092974 19 8 0 -0.191254 2.208147 0.892921 20 1 0 0.528461 2.783296 1.163928 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089166 0.000000 3 H 1.765033 1.089151 0.000000 4 H 1.768638 1.086895 1.767629 0.000000 5 C 2.151598 1.516484 2.158371 2.148202 0.000000 6 H 2.525638 2.154134 3.060363 2.457267 1.090073 7 C 2.733911 2.519775 2.802876 3.462406 1.532704 8 H 2.531863 2.767798 3.181151 3.737899 2.155430 9 C 3.354244 3.044675 2.755388 4.050930 2.526648 10 H 3.709603 3.118141 2.591517 3.972256 2.706869 11 C 4.331504 4.285896 3.924702 5.346976 3.898438 12 H 4.729717 4.675579 4.084922 5.703789 4.569995 13 H 4.221364 4.439882 4.248910 5.526337 4.125767 14 H 5.265648 5.137757 4.825766 6.170723 4.496827 15 O 3.312518 2.357603 2.599980 2.625526 1.419849 16 O 4.419980 3.585685 3.992885 3.737600 2.326899 17 H 4.668636 3.943843 4.288371 4.320877 2.519834 18 O 4.078892 3.800335 4.137175 4.598011 2.458994 19 O 4.382047 4.273376 4.902547 4.910316 2.919755 20 H 4.957004 4.985327 5.561107 5.705269 3.724731 6 7 8 9 10 6 H 0.000000 7 C 2.149932 0.000000 8 H 2.472854 1.095115 0.000000 9 C 3.444870 1.481621 2.129220 0.000000 10 H 3.738941 2.202525 3.052799 1.080876 0.000000 11 C 4.711909 2.586176 2.757287 1.480610 2.224377 12 H 5.486690 3.454305 3.630004 2.136635 2.508142 13 H 4.781512 2.734746 2.458971 2.138877 3.093257 14 H 5.235239 3.107923 3.389520 2.137038 2.716414 15 O 2.040459 2.436407 3.367537 2.935536 2.605419 16 O 2.370976 3.083914 3.994106 3.811714 3.590357 17 H 2.633563 2.756115 3.692013 3.437943 3.345347 18 O 2.678106 1.449520 2.053124 2.329279 2.928632 19 O 2.564931 2.342544 2.466227 3.598911 4.249764 20 H 3.433220 2.853734 2.741606 3.946789 4.728009 11 12 13 14 15 11 C 0.000000 12 H 1.089880 0.000000 13 H 1.090491 1.770715 0.000000 14 H 1.096383 1.753214 1.757413 0.000000 15 O 4.406872 4.973623 4.927124 4.829842 0.000000 16 O 5.174261 5.893572 5.666241 5.352185 1.420710 17 H 4.655875 5.458755 5.152206 4.678559 1.889031 18 O 3.110732 4.129771 3.300709 3.129978 2.911815 19 O 4.314434 5.366965 4.228034 4.362557 3.581930 20 H 4.342983 5.428907 4.103887 4.266406 4.452990 16 17 18 19 20 16 O 0.000000 17 H 0.964899 0.000000 18 O 2.881944 2.173293 0.000000 19 O 3.230483 2.665446 1.429525 0.000000 20 H 4.136680 3.478571 1.874097 0.960329 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 1 0 -0.255683 -2.038822 1.989641 2 6 0 -0.761770 -2.030810 1.025227 3 1 0 -0.201288 -2.666075 0.340722 4 1 0 -1.757563 -2.448129 1.150054 5 6 0 -0.853085 -0.614052 0.492138 6 1 0 -1.487741 -0.005757 1.136690 7 6 0 0.530160 0.039108 0.396240 8 1 0 0.969151 0.096574 1.397869 9 6 0 1.453847 -0.646000 -0.537908 10 1 0 1.021080 -1.164509 -1.381799 11 6 0 2.917454 -0.429642 -0.480918 12 1 0 3.465182 -1.302499 -0.835816 13 1 0 3.251369 -0.197014 0.530791 14 1 0 3.218721 0.410204 -1.118063 15 8 0 -1.470971 -0.695379 -0.783626 16 8 0 -2.132087 0.526181 -1.082181 17 1 0 -1.401451 1.137851 -1.234041 18 8 0 0.430897 1.399228 -0.095012 19 8 0 -0.208879 2.204728 0.897660 20 1 0 0.506906 2.788489 1.160541 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7257429 1.3268508 0.9861865 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 507.9992557644 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 = 507.9878223981 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.78D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-15-p104.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999916 -0.003221 -0.003500 -0.012080 Ang= -1.49 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 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) = -497.836473926 A.U. after 13 cycles NFock= 13 Conv=0.68D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7548, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000290073 0.000173570 0.000438350 2 6 -0.000126044 0.000073408 -0.000581922 3 1 0.000190274 -0.000453221 -0.000227966 4 1 -0.000575815 -0.000129500 0.000030877 5 6 -0.000372460 0.001065609 0.000585139 6 1 -0.000161968 0.000503763 0.000496906 7 6 -0.000326136 0.001000600 0.000518624 8 1 0.000128111 -0.000384383 0.000874338 9 6 -0.000483537 0.000613973 0.000039222 10 1 -0.000172565 -0.000398420 -0.000407805 11 6 -0.000195192 0.000088498 -0.000216947 12 1 0.000216441 -0.000474188 -0.000201601 13 1 0.000205912 0.000107646 0.000570644 14 1 0.000188739 0.000507189 -0.000231868 15 8 0.001428660 -0.001255183 -0.001509822 16 8 -0.002509411 0.000067264 0.001313789 17 1 0.002532873 -0.000097294 -0.000264356 18 8 0.000503007 -0.000280759 -0.002229620 19 8 -0.002944058 -0.001194071 0.001016778 20 1 0.002183095 0.000465499 -0.000012760 ------------------------------------------------------------------- Cartesian Forces: Max 0.002944058 RMS 0.000910020 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003351555 RMS 0.000780547 Search for a local minimum. Step number 5 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 DE= -4.65D-05 DEPred=-2.57D-04 R= 1.81D-01 Trust test= 1.81D-01 RLast= 1.26D-01 DXMaxT set to 2.25D-01 ITU= 0 0 -1 1 0 Eigenvalues --- 0.00260 0.00332 0.00407 0.00768 0.00866 Eigenvalues --- 0.00895 0.00952 0.01023 0.02621 0.04302 Eigenvalues --- 0.04630 0.04905 0.05348 0.05636 0.05692 Eigenvalues --- 0.07131 0.07287 0.07400 0.08411 0.15514 Eigenvalues --- 0.15734 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16019 0.16031 0.16554 0.16929 0.18318 Eigenvalues --- 0.19571 0.20429 0.21967 0.24020 0.25764 Eigenvalues --- 0.28572 0.29725 0.32302 0.33300 0.33427 Eigenvalues --- 0.33806 0.33972 0.34036 0.34128 0.34227 Eigenvalues --- 0.34315 0.34533 0.35107 0.35855 0.36491 Eigenvalues --- 0.37914 0.40570 0.51789 0.53738 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-1.06013084D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.55487 0.44513 Iteration 1 RMS(Cart)= 0.03200753 RMS(Int)= 0.00055957 Iteration 2 RMS(Cart)= 0.00059660 RMS(Int)= 0.00000552 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000551 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05823 0.00052 0.00020 0.00110 0.00131 2.05953 R2 2.05820 0.00051 0.00002 0.00126 0.00128 2.05947 R3 2.05393 0.00058 0.00002 0.00143 0.00145 2.05539 R4 2.86574 0.00018 -0.00189 0.00309 0.00120 2.86694 R5 2.05994 0.00067 -0.00027 0.00174 0.00147 2.06141 R6 2.89639 -0.00060 -0.00363 0.00337 -0.00025 2.89614 R7 2.68313 -0.00014 0.00117 -0.00054 0.00063 2.68375 R8 2.06947 0.00084 -0.00072 0.00247 0.00175 2.07122 R9 2.79986 -0.00008 -0.00267 0.00326 0.00059 2.80045 R10 2.73920 -0.00052 0.00224 -0.00217 0.00007 2.73926 R11 2.04256 0.00058 0.00008 0.00127 0.00135 2.04391 R12 2.79795 0.00044 -0.00089 0.00241 0.00152 2.79947 R13 2.05957 0.00056 0.00010 0.00134 0.00144 2.06101 R14 2.06073 0.00062 0.00005 0.00144 0.00149 2.06222 R15 2.07186 0.00058 -0.00011 0.00161 0.00150 2.07336 R16 2.68475 -0.00026 0.00478 -0.00358 0.00120 2.68595 R17 1.82340 0.00192 0.00140 0.00143 0.00283 1.82623 R18 2.70141 0.00062 0.00786 -0.00495 0.00291 2.70432 R19 1.81476 0.00191 0.00056 0.00243 0.00299 1.81775 A1 1.88924 0.00000 0.00073 -0.00062 0.00011 1.88935 A2 1.89778 0.00016 0.00074 -0.00063 0.00011 1.89789 A3 1.92423 -0.00030 -0.00094 -0.00031 -0.00125 1.92298 A4 1.89621 -0.00006 0.00084 -0.00104 -0.00020 1.89601 A5 1.93368 0.00035 0.00031 0.00144 0.00175 1.93542 A6 1.92187 -0.00015 -0.00161 0.00109 -0.00052 1.92136 A7 1.92680 -0.00027 0.00184 -0.00040 0.00144 1.92825 A8 1.94526 0.00141 0.00117 0.00275 0.00393 1.94919 A9 1.86351 -0.00019 -0.00232 0.00141 -0.00089 1.86261 A10 1.90142 -0.00043 0.00062 -0.00202 -0.00140 1.90002 A11 1.88587 0.00067 0.00223 -0.00002 0.00220 1.88807 A12 1.94006 -0.00120 -0.00355 -0.00174 -0.00529 1.93478 A13 1.90383 0.00000 0.00352 -0.00232 0.00122 1.90505 A14 1.98781 0.00037 -0.00001 0.00028 0.00030 1.98811 A15 1.93828 -0.00072 -0.00339 -0.00053 -0.00392 1.93436 A16 1.92946 0.00008 0.00377 -0.00134 0.00245 1.93190 A17 1.86313 0.00048 0.00020 0.00313 0.00332 1.86645 A18 1.83682 -0.00021 -0.00443 0.00110 -0.00332 1.83351 A19 2.05382 0.00009 -0.00015 0.00031 0.00016 2.05399 A20 2.12285 -0.00005 0.00033 -0.00026 0.00006 2.12291 A21 2.08971 -0.00004 -0.00025 -0.00032 -0.00058 2.08913 A22 1.94682 -0.00010 -0.00151 0.00119 -0.00032 1.94650 A23 1.94934 0.00002 0.00030 -0.00013 0.00017 1.94952 A24 1.94035 0.00007 -0.00028 0.00081 0.00053 1.94087 A25 1.89554 0.00002 0.00033 -0.00048 -0.00015 1.89539 A26 1.86101 0.00005 0.00059 -0.00046 0.00014 1.86114 A27 1.86670 -0.00006 0.00067 -0.00106 -0.00039 1.86631 A28 1.91992 -0.00335 -0.00740 -0.00163 -0.00903 1.91089 A29 1.79853 -0.00301 -0.01161 0.00067 -0.01094 1.78759 A30 1.90078 -0.00266 -0.00858 0.00255 -0.00603 1.89475 A31 1.77117 -0.00205 -0.01234 0.00446 -0.00788 1.76329 D1 -1.13706 0.00013 -0.00072 -0.00066 -0.00138 -1.13843 D2 0.97858 0.00034 0.00213 -0.00164 0.00049 0.97907 D3 3.10030 -0.00041 -0.00302 -0.00123 -0.00425 3.09605 D4 3.05515 0.00009 -0.00122 -0.00060 -0.00182 3.05333 D5 -1.11240 0.00031 0.00163 -0.00158 0.00005 -1.11235 D6 1.00932 -0.00045 -0.00353 -0.00117 -0.00469 1.00463 D7 0.95700 0.00005 -0.00142 -0.00094 -0.00236 0.95464 D8 3.07264 0.00026 0.00143 -0.00192 -0.00049 3.07214 D9 -1.08883 -0.00050 -0.00372 -0.00151 -0.00523 -1.09406 D10 -1.07788 -0.00004 0.00667 0.01304 0.01971 -1.05817 D11 1.08668 0.00033 0.01436 0.00971 0.02406 1.11074 D12 -3.12659 -0.00021 0.00628 0.01094 0.01722 -3.10937 D13 1.05249 0.00024 0.01017 0.01296 0.02313 1.07561 D14 -3.06614 0.00061 0.01786 0.00962 0.02748 -3.03866 D15 -0.99622 0.00008 0.00979 0.01086 0.02064 -0.97558 D16 3.12867 0.00006 0.01116 0.01060 0.02176 -3.13276 D17 -0.98996 0.00043 0.01885 0.00726 0.02612 -0.96384 D18 1.07996 -0.00010 0.01077 0.00850 0.01927 1.09923 D19 2.68231 0.00028 0.00761 0.01242 0.02004 2.70234 D20 0.60961 0.00035 0.00554 0.01214 0.01767 0.62729 D21 -1.47587 0.00117 0.00549 0.01566 0.02114 -1.45473 D22 0.51408 -0.00043 0.00205 -0.00943 -0.00738 0.50670 D23 -2.82409 -0.00048 0.00159 -0.01105 -0.00945 -2.83355 D24 2.66474 -0.00010 0.00968 -0.01332 -0.00364 2.66110 D25 -0.67342 -0.00015 0.00922 -0.01494 -0.00572 -0.67914 D26 -1.61294 0.00039 0.00929 -0.00970 -0.00040 -1.61334 D27 1.33208 0.00034 0.00883 -0.01131 -0.00248 1.32960 D28 1.19547 0.00021 0.01174 -0.00220 0.00955 1.20502 D29 -0.87789 0.00032 0.00926 -0.00101 0.00825 -0.86964 D30 -2.92887 0.00010 0.00699 -0.00146 0.00552 -2.92335 D31 2.64515 0.00004 -0.00314 0.00717 0.00402 2.64918 D32 0.52024 0.00007 -0.00271 0.00703 0.00432 0.52456 D33 -1.56333 0.00009 -0.00357 0.00791 0.00434 -1.55900 D34 -0.69697 0.00001 -0.00360 0.00559 0.00199 -0.69498 D35 -2.82189 0.00004 -0.00317 0.00546 0.00228 -2.81960 D36 1.37773 0.00005 -0.00403 0.00633 0.00230 1.38003 D37 1.23500 0.00052 0.01430 -0.01814 -0.00384 1.23116 D38 1.97202 -0.00044 0.00601 -0.08371 -0.07770 1.89432 Item Value Threshold Converged? Maximum Force 0.003352 0.000450 NO RMS Force 0.000781 0.000300 NO Maximum Displacement 0.122043 0.001800 NO RMS Displacement 0.032067 0.001200 NO Predicted change in Energy=-1.319539D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.321139 -2.015619 2.007169 2 6 0 -0.808238 -2.014612 1.032223 3 1 0 -0.243571 -2.668464 0.367880 4 1 0 -1.813066 -2.415884 1.143187 5 6 0 -0.868979 -0.603256 0.479023 6 1 0 -1.509000 0.023481 1.101545 7 6 0 0.522501 0.034126 0.399668 8 1 0 0.953668 0.082721 1.406166 9 6 0 1.446046 -0.653985 -0.532904 10 1 0 1.013598 -1.166593 -1.381466 11 6 0 2.911440 -0.446050 -0.469814 12 1 0 3.455529 -1.320385 -0.828986 13 1 0 3.243843 -0.222013 0.545177 14 1 0 3.220147 0.396967 -1.100541 15 8 0 -1.457443 -0.694740 -0.810263 16 8 0 -2.070107 0.544450 -1.140823 17 1 0 -1.308219 1.122574 -1.279473 18 8 0 0.438558 1.395873 -0.090038 19 8 0 -0.194399 2.201169 0.909365 20 1 0 0.549474 2.724732 1.222113 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089856 0.000000 3 H 1.766209 1.089827 0.000000 4 H 1.769894 1.087664 1.768675 0.000000 5 C 2.151774 1.517117 2.160688 2.148962 0.000000 6 H 2.527667 2.156315 3.063681 2.458595 1.090853 7 C 2.738109 2.523552 2.809247 3.465579 1.532569 8 H 2.527720 2.764589 3.174971 3.737245 2.156895 9 C 3.380674 3.063123 2.779270 4.066372 2.527036 10 H 3.739681 3.140719 2.626081 3.990568 2.706079 11 C 4.364466 4.307262 3.949044 5.366841 3.900842 12 H 4.773923 4.703802 4.114990 5.731289 4.574552 13 H 4.250123 4.457576 4.263639 5.544639 4.130984 14 H 5.293311 5.156770 4.852883 6.187058 4.496267 15 O 3.312677 2.357601 2.599441 2.627693 1.420182 16 O 4.418450 3.586536 3.991896 3.747846 2.320310 17 H 4.650225 3.928848 4.268397 4.317967 2.502744 18 O 4.075990 3.800707 4.146543 4.595665 2.455605 19 O 4.359190 4.262007 4.899893 4.898156 2.916342 20 H 4.883156 4.933642 5.517717 5.658070 3.693196 6 7 8 9 10 6 H 0.000000 7 C 2.149358 0.000000 8 H 2.482143 1.096040 0.000000 9 C 3.444224 1.481932 2.131939 0.000000 10 H 3.734317 2.203484 3.055367 1.081590 0.000000 11 C 4.714862 2.587199 2.762566 1.481417 2.225331 12 H 5.493585 3.456435 3.636470 2.137703 2.508368 13 H 4.791590 2.737240 2.465577 2.140311 3.094863 14 H 5.230058 3.107986 3.394003 2.138726 2.718915 15 O 2.042916 2.432150 3.366074 2.916991 2.579721 16 O 2.369486 3.058621 3.980397 3.764192 3.534800 17 H 2.630126 2.712152 3.661977 3.361473 3.262134 18 O 2.663890 1.449556 2.056290 2.326603 2.926549 19 O 2.550968 2.338764 2.460221 3.594872 4.248410 20 H 3.398325 2.813629 2.679080 3.911477 4.704938 11 12 13 14 15 11 C 0.000000 12 H 1.090642 0.000000 13 H 1.091279 1.771879 0.000000 14 H 1.097175 1.754550 1.758432 0.000000 15 O 4.389179 4.952684 4.915565 4.812061 0.000000 16 O 5.123198 5.840163 5.627444 5.292463 1.421344 17 H 4.574019 5.372548 5.085128 4.589621 1.882832 18 O 3.106776 4.126283 3.300103 3.123486 2.912765 19 O 4.307684 5.361453 4.222079 4.353618 3.597039 20 H 4.300623 5.386569 4.049836 4.236237 4.455452 16 17 18 19 20 16 O 0.000000 17 H 0.966398 0.000000 18 O 2.849994 2.130886 0.000000 19 O 3.235162 2.682345 1.431064 0.000000 20 H 4.147204 3.503693 1.870805 0.961913 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 1 0 -0.339462 -2.006916 2.018953 2 6 0 -0.832298 -2.001249 1.046910 3 1 0 -0.280645 -2.664208 0.380661 4 1 0 -1.841873 -2.388413 1.164701 5 6 0 -0.876910 -0.590355 0.491002 6 1 0 -1.504531 0.046441 1.115936 7 6 0 0.522709 0.027638 0.402014 8 1 0 0.960489 0.072405 1.405831 9 6 0 1.431131 -0.675081 -0.534510 10 1 0 0.986628 -1.183466 -1.379375 11 6 0 2.899597 -0.487211 -0.480557 12 1 0 3.429458 -1.369707 -0.841038 13 1 0 3.241088 -0.265642 0.531956 14 1 0 3.216111 0.350150 -1.114939 15 8 0 -1.474244 -0.676434 -0.794572 16 8 0 -2.071760 0.570378 -1.124199 17 1 0 -1.302829 1.137663 -1.268621 18 8 0 0.454592 1.389381 -0.090155 19 8 0 -0.161264 2.205413 0.911222 20 1 0 0.591590 2.719339 1.218413 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7158492 1.3310979 0.9970490 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 508.5157407023 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 = 508.5042957480 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.75D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-15-p104.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999920 0.001052 0.003919 0.011985 Ang= 1.45 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 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) = -497.836593925 A.U. after 12 cycles NFock= 12 Conv=0.62D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7548, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000023602 0.000068456 0.000079101 2 6 0.000088203 0.000193330 -0.000323639 3 1 0.000037652 -0.000051476 -0.000053087 4 1 -0.000081394 0.000041389 -0.000032496 5 6 -0.000022044 -0.000025902 0.000179814 6 1 0.000035136 0.000046099 0.000136641 7 6 0.000002635 -0.000134070 -0.000066443 8 1 0.000102983 -0.000136528 0.000171238 9 6 -0.000069450 -0.000003905 -0.000028225 10 1 -0.000046008 -0.000194342 0.000099910 11 6 -0.000092826 0.000094314 -0.000105436 12 1 -0.000045568 -0.000042035 -0.000031086 13 1 0.000063520 -0.000012133 0.000126109 14 1 -0.000017433 0.000105991 0.000038152 15 8 0.000417142 -0.000958005 -0.000036771 16 8 -0.000986757 0.000473143 -0.000092962 17 1 0.000437897 0.000238368 -0.000158662 18 8 0.000142511 0.000094303 0.000105484 19 8 -0.000358457 -0.000224160 -0.000085424 20 1 0.000368657 0.000427162 0.000077783 ------------------------------------------------------------------- Cartesian Forces: Max 0.000986757 RMS 0.000243586 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000914879 RMS 0.000183805 Search for a local minimum. Step number 6 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 DE= -1.20D-04 DEPred=-1.32D-04 R= 9.09D-01 TightC=F SS= 1.41D+00 RLast= 1.13D-01 DXNew= 3.7854D-01 3.3817D-01 Trust test= 9.09D-01 RLast= 1.13D-01 DXMaxT set to 3.38D-01 ITU= 1 0 0 -1 1 0 Eigenvalues --- 0.00257 0.00406 0.00448 0.00765 0.00790 Eigenvalues --- 0.00893 0.00955 0.01149 0.02740 0.04285 Eigenvalues --- 0.04645 0.04948 0.05315 0.05629 0.05698 Eigenvalues --- 0.07132 0.07281 0.07448 0.08446 0.15536 Eigenvalues --- 0.15730 0.15987 0.16000 0.16000 0.16000 Eigenvalues --- 0.16014 0.16060 0.16508 0.17041 0.18379 Eigenvalues --- 0.19548 0.20547 0.21943 0.24104 0.26007 Eigenvalues --- 0.28588 0.30202 0.33114 0.33268 0.33454 Eigenvalues --- 0.33657 0.33940 0.34022 0.34085 0.34189 Eigenvalues --- 0.34232 0.34362 0.35075 0.35503 0.36452 Eigenvalues --- 0.39545 0.41705 0.51370 0.52305 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-6.83542559D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.69632 0.14962 0.15406 Iteration 1 RMS(Cart)= 0.00875080 RMS(Int)= 0.00019300 Iteration 2 RMS(Cart)= 0.00018435 RMS(Int)= 0.00000135 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000135 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05953 0.00008 -0.00033 0.00064 0.00032 2.05985 R2 2.05947 0.00008 -0.00038 0.00073 0.00035 2.05982 R3 2.05539 0.00006 -0.00043 0.00074 0.00031 2.05569 R4 2.86694 -0.00035 -0.00102 0.00031 -0.00071 2.86623 R5 2.06141 0.00008 -0.00054 0.00092 0.00038 2.06179 R6 2.89614 0.00002 -0.00118 0.00122 0.00004 2.89618 R7 2.68375 0.00033 0.00021 0.00035 0.00056 2.68432 R8 2.07122 0.00019 -0.00078 0.00143 0.00065 2.07187 R9 2.80045 -0.00017 -0.00110 0.00083 -0.00028 2.80017 R10 2.73926 0.00024 0.00075 -0.00049 0.00026 2.73952 R11 2.04391 0.00003 -0.00038 0.00063 0.00025 2.04415 R12 2.79947 -0.00007 -0.00077 0.00081 0.00004 2.79952 R13 2.06101 0.00002 -0.00040 0.00063 0.00023 2.06124 R14 2.06222 0.00013 -0.00044 0.00090 0.00047 2.06269 R15 2.07336 0.00005 -0.00049 0.00080 0.00031 2.07367 R16 2.68595 0.00091 0.00129 0.00027 0.00156 2.68751 R17 1.82623 0.00051 -0.00037 0.00134 0.00096 1.82719 R18 2.70432 0.00010 0.00184 -0.00161 0.00022 2.70454 R19 1.81775 0.00054 -0.00072 0.00183 0.00111 1.81886 A1 1.88935 0.00004 0.00022 0.00011 0.00033 1.88968 A2 1.89789 0.00007 0.00022 -0.00002 0.00020 1.89809 A3 1.92298 -0.00008 0.00005 -0.00066 -0.00061 1.92237 A4 1.89601 0.00003 0.00035 -0.00023 0.00013 1.89614 A5 1.93542 0.00004 -0.00042 0.00093 0.00050 1.93593 A6 1.92136 -0.00011 -0.00040 -0.00014 -0.00054 1.92082 A7 1.92825 0.00011 0.00020 0.00022 0.00041 1.92866 A8 1.94919 -0.00017 -0.00079 0.00009 -0.00069 1.94850 A9 1.86261 -0.00027 -0.00053 -0.00143 -0.00196 1.86066 A10 1.90002 -0.00002 0.00064 -0.00039 0.00025 1.90027 A11 1.88807 0.00006 0.00011 0.00147 0.00158 1.88965 A12 1.93478 0.00030 0.00038 0.00009 0.00046 1.93524 A13 1.90505 0.00007 0.00085 -0.00037 0.00048 1.90553 A14 1.98811 -0.00023 -0.00009 -0.00099 -0.00107 1.98703 A15 1.93436 0.00020 0.00001 0.00050 0.00051 1.93488 A16 1.93190 0.00003 0.00056 -0.00077 -0.00020 1.93170 A17 1.86645 -0.00003 -0.00094 0.00209 0.00115 1.86759 A18 1.83351 -0.00003 -0.00053 -0.00024 -0.00076 1.83274 A19 2.05399 0.00004 -0.00010 0.00026 0.00016 2.05414 A20 2.12291 -0.00015 0.00009 -0.00061 -0.00051 2.12240 A21 2.08913 0.00011 0.00009 0.00026 0.00035 2.08948 A22 1.94650 -0.00009 -0.00042 0.00002 -0.00040 1.94610 A23 1.94952 0.00004 0.00005 0.00008 0.00013 1.94964 A24 1.94087 -0.00002 -0.00026 0.00029 0.00003 1.94090 A25 1.89539 0.00001 0.00016 -0.00016 0.00000 1.89539 A26 1.86114 0.00007 0.00016 0.00026 0.00042 1.86157 A27 1.86631 -0.00002 0.00035 -0.00051 -0.00016 1.86615 A28 1.91089 0.00030 0.00018 -0.00097 -0.00079 1.91011 A29 1.78759 -0.00010 -0.00070 -0.00131 -0.00201 1.78558 A30 1.89475 0.00050 -0.00114 0.00162 0.00048 1.89523 A31 1.76329 0.00005 -0.00188 0.00093 -0.00095 1.76234 D1 -1.13843 0.00003 0.00017 0.00137 0.00153 -1.13690 D2 0.97907 -0.00003 0.00059 0.00108 0.00167 0.98074 D3 3.09605 0.00007 0.00024 0.00032 0.00056 3.09661 D4 3.05333 0.00001 0.00013 0.00106 0.00119 3.05452 D5 -1.11235 -0.00006 0.00055 0.00077 0.00132 -1.11103 D6 1.00463 0.00004 0.00020 0.00001 0.00022 1.00484 D7 0.95464 0.00001 0.00022 0.00083 0.00106 0.95570 D8 3.07214 -0.00006 0.00064 0.00055 0.00119 3.07333 D9 -1.09406 0.00004 0.00030 -0.00022 0.00008 -1.09398 D10 -1.05817 -0.00002 -0.00368 0.00532 0.00164 -1.05653 D11 1.11074 -0.00009 -0.00234 0.00331 0.00097 1.11171 D12 -3.10937 -0.00014 -0.00305 0.00269 -0.00036 -3.10973 D13 1.07561 0.00000 -0.00350 0.00538 0.00188 1.07749 D14 -3.03866 -0.00008 -0.00216 0.00337 0.00121 -3.03745 D15 -0.97558 -0.00013 -0.00288 0.00276 -0.00012 -0.97571 D16 -3.13276 0.00024 -0.00275 0.00699 0.00425 -3.12851 D17 -0.96384 0.00016 -0.00141 0.00499 0.00358 -0.96026 D18 1.09923 0.00011 -0.00212 0.00437 0.00224 1.10147 D19 2.70234 0.00000 -0.00345 0.00094 -0.00251 2.69984 D20 0.62729 -0.00001 -0.00345 0.00069 -0.00276 0.62453 D21 -1.45473 -0.00020 -0.00452 0.00020 -0.00432 -1.45904 D22 0.50670 -0.00003 0.00295 -0.01014 -0.00719 0.49951 D23 -2.83355 -0.00003 0.00342 -0.01062 -0.00720 -2.84075 D24 2.66110 -0.00009 0.00446 -0.01196 -0.00751 2.65359 D25 -0.67914 -0.00008 0.00493 -0.01245 -0.00752 -0.68666 D26 -1.61334 -0.00012 0.00334 -0.01001 -0.00668 -1.62002 D27 1.32960 -0.00012 0.00381 -0.01050 -0.00669 1.32291 D28 1.20502 0.00017 0.00116 0.00339 0.00456 1.20958 D29 -0.86964 -0.00001 0.00070 0.00230 0.00300 -0.86664 D30 -2.92335 -0.00001 0.00074 0.00233 0.00307 -2.92029 D31 2.64918 0.00004 -0.00231 0.00665 0.00434 2.65351 D32 0.52456 0.00005 -0.00225 0.00678 0.00453 0.52909 D33 -1.55900 0.00006 -0.00255 0.00718 0.00463 -1.55437 D34 -0.69498 0.00003 -0.00185 0.00615 0.00430 -0.69068 D35 -2.81960 0.00005 -0.00179 0.00629 0.00450 -2.81510 D36 1.38003 0.00006 -0.00209 0.00669 0.00459 1.38462 D37 1.23116 0.00018 0.00611 -0.00018 0.00594 1.23710 D38 1.89432 0.00031 0.02568 0.02149 0.04716 1.94148 Item Value Threshold Converged? Maximum Force 0.000915 0.000450 NO RMS Force 0.000184 0.000300 YES Maximum Displacement 0.049931 0.001800 NO RMS Displacement 0.008710 0.001200 NO Predicted change in Energy=-1.523507D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.325907 -2.020018 2.006131 2 6 0 -0.810320 -2.017186 1.029663 3 1 0 -0.244025 -2.669990 0.365374 4 1 0 -1.815872 -2.418087 1.136952 5 6 0 -0.869396 -0.604786 0.479989 6 1 0 -1.510010 0.021261 1.102947 7 6 0 0.523041 0.031021 0.404487 8 1 0 0.953910 0.075217 1.411691 9 6 0 1.445564 -0.656108 -0.529587 10 1 0 1.012108 -1.171046 -1.376388 11 6 0 2.910552 -0.444076 -0.470267 12 1 0 3.455787 -1.316066 -0.833744 13 1 0 3.245576 -0.222173 0.544598 14 1 0 3.214950 0.401986 -1.099293 15 8 0 -1.455150 -0.695674 -0.810899 16 8 0 -2.070702 0.543501 -1.139705 17 1 0 -1.308353 1.121296 -1.280715 18 8 0 0.442408 1.394143 -0.082350 19 8 0 -0.185540 2.200124 0.919829 20 1 0 0.552023 2.751154 1.200497 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090025 0.000000 3 H 1.766706 1.090010 0.000000 4 H 1.770290 1.087827 1.769037 0.000000 5 C 2.151132 1.516742 2.160855 2.148366 0.000000 6 H 2.526789 2.156433 3.064240 2.458683 1.091053 7 C 2.737286 2.522667 2.808092 3.464845 1.532590 8 H 2.526123 2.763440 3.172694 3.736808 2.157525 9 C 3.380565 3.061504 2.776939 4.064343 2.526048 10 H 3.735300 3.134690 2.618862 3.983649 2.703118 11 C 4.369302 4.309217 3.950233 5.368329 3.900875 12 H 4.781385 4.707815 4.118204 5.734848 4.575918 13 H 4.257207 4.461799 4.266291 5.548980 4.133227 14 H 5.295982 5.156321 4.852504 6.185691 4.493285 15 O 3.311304 2.355816 2.597762 2.625062 1.420479 16 O 4.417264 3.584946 3.991057 3.744210 2.320583 17 H 4.651495 3.928862 4.268050 4.316239 2.504420 18 O 4.075359 3.800403 4.145941 4.595609 2.456170 19 O 4.359971 4.264753 4.901923 4.902345 2.920383 20 H 4.917712 4.962080 5.542556 5.686125 3.715091 6 7 8 9 10 6 H 0.000000 7 C 2.149707 0.000000 8 H 2.483775 1.096385 0.000000 9 C 3.443750 1.481785 2.131928 0.000000 10 H 3.732262 2.203557 3.054495 1.081719 0.000000 11 C 4.715179 2.586720 2.764033 1.481440 2.225675 12 H 5.495303 3.456711 3.638274 2.137534 2.507401 13 H 4.794436 2.737870 2.468203 2.140611 3.094984 14 H 5.226860 3.105695 3.394720 2.138891 2.720979 15 O 2.044458 2.432794 3.367157 2.914592 2.575484 16 O 2.369936 3.061808 3.984619 3.765028 3.535451 17 H 2.632981 2.717096 3.668946 3.362650 3.263207 18 O 2.664896 1.449694 2.057513 2.325914 2.929042 19 O 2.556403 2.339374 2.460793 3.594352 4.251089 20 H 3.422545 2.834360 2.714177 3.924416 4.715471 11 12 13 14 15 11 C 0.000000 12 H 1.090763 0.000000 13 H 1.091528 1.772179 0.000000 14 H 1.097339 1.755056 1.758661 0.000000 15 O 4.386192 4.950021 4.915119 4.806024 0.000000 16 O 5.122143 5.838980 5.629027 5.287701 1.422172 17 H 4.572349 5.370060 5.086742 4.583731 1.882460 18 O 3.101817 4.121927 3.295951 3.115372 2.915278 19 O 4.302319 5.357039 4.216738 4.344363 3.604576 20 H 4.308550 5.395578 4.065231 4.230698 4.467111 16 17 18 19 20 16 O 0.000000 17 H 0.966906 0.000000 18 O 2.856101 2.139086 0.000000 19 O 3.246524 2.695732 1.431183 0.000000 20 H 4.150779 3.503406 1.870612 0.962502 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 1 0 -0.357774 -2.000872 2.022961 2 6 0 -0.848550 -1.993432 1.049699 3 1 0 -0.300291 -2.661452 0.385408 4 1 0 -1.861413 -2.372881 1.165868 5 6 0 -0.882175 -0.583171 0.492438 6 1 0 -1.505563 0.059405 1.116041 7 6 0 0.522537 0.023317 0.404181 8 1 0 0.960956 0.064169 1.408263 9 6 0 1.424427 -0.687868 -0.532035 10 1 0 0.974791 -1.198414 -1.373038 11 6 0 2.893839 -0.505811 -0.483553 12 1 0 3.418537 -1.390870 -0.845665 13 1 0 3.240151 -0.285271 0.527814 14 1 0 3.211398 0.330296 -1.119347 15 8 0 -1.478304 -0.669073 -0.794034 16 8 0 -2.070367 0.580714 -1.125795 17 1 0 -1.297229 1.141854 -1.275086 18 8 0 0.466765 1.385103 -0.089825 19 8 0 -0.137713 2.209405 0.911883 20 1 0 0.612915 2.746628 1.184569 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7138498 1.3307795 0.9967045 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 508.3804988405 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 = 508.3690607776 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.78D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-15-p104.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.000935 -0.000352 0.003684 Ang= 0.44 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 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) = -497.836606817 A.U. after 11 cycles NFock= 11 Conv=0.77D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7548, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000022210 -0.000031559 -0.000006870 2 6 0.000067727 -0.000000498 0.000053271 3 1 -0.000029317 0.000052819 0.000026586 4 1 0.000038041 0.000032049 -0.000019700 5 6 0.000094612 -0.000124124 0.000034794 6 1 0.000002953 -0.000057586 -0.000060243 7 6 0.000055043 0.000166397 0.000026603 8 1 -0.000078901 0.000031884 -0.000055165 9 6 0.000021882 -0.000052261 -0.000140208 10 1 0.000040532 -0.000132156 0.000156175 11 6 0.000005680 0.000049878 -0.000090423 12 1 -0.000058824 0.000059804 -0.000005553 13 1 -0.000005327 -0.000030708 -0.000006949 14 1 -0.000035693 0.000012354 0.000097031 15 8 0.000029616 -0.000267114 0.000165176 16 8 -0.000082638 0.000396769 -0.000173044 17 1 -0.000083199 0.000090980 -0.000050008 18 8 0.000200076 -0.000214712 -0.000114414 19 8 -0.000072000 0.000187398 0.000226065 20 1 -0.000088053 -0.000169614 -0.000063125 ------------------------------------------------------------------- Cartesian Forces: Max 0.000396769 RMS 0.000110223 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000547452 RMS 0.000094950 Search for a local minimum. Step number 7 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 DE= -1.29D-05 DEPred=-1.52D-05 R= 8.46D-01 TightC=F SS= 1.41D+00 RLast= 5.33D-02 DXNew= 5.6873D-01 1.5985D-01 Trust test= 8.46D-01 RLast= 5.33D-02 DXMaxT set to 3.38D-01 ITU= 1 1 0 0 -1 1 0 Eigenvalues --- 0.00275 0.00404 0.00499 0.00548 0.00788 Eigenvalues --- 0.00894 0.00955 0.01197 0.02798 0.04289 Eigenvalues --- 0.04648 0.05102 0.05519 0.05635 0.05711 Eigenvalues --- 0.07134 0.07277 0.07445 0.08441 0.15368 Eigenvalues --- 0.15731 0.15981 0.16000 0.16000 0.16005 Eigenvalues --- 0.16024 0.16082 0.16967 0.17151 0.18497 Eigenvalues --- 0.19787 0.20586 0.21810 0.24476 0.26435 Eigenvalues --- 0.28650 0.30237 0.33130 0.33273 0.33480 Eigenvalues --- 0.33672 0.33918 0.34043 0.34102 0.34218 Eigenvalues --- 0.34296 0.34436 0.35180 0.35713 0.37033 Eigenvalues --- 0.39292 0.41170 0.51590 0.54035 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda=-1.99333944D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.90537 0.06595 0.00794 0.02073 Iteration 1 RMS(Cart)= 0.00721413 RMS(Int)= 0.00002944 Iteration 2 RMS(Cart)= 0.00004578 RMS(Int)= 0.00000017 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05985 -0.00002 -0.00006 0.00026 0.00020 2.06005 R2 2.05982 -0.00006 -0.00007 0.00017 0.00010 2.05992 R3 2.05569 -0.00005 -0.00007 0.00020 0.00013 2.05582 R4 2.86623 -0.00003 -0.00006 -0.00022 -0.00027 2.86596 R5 2.06179 -0.00007 -0.00009 0.00025 0.00016 2.06195 R6 2.89618 -0.00005 -0.00017 0.00023 0.00007 2.89624 R7 2.68432 0.00010 -0.00002 0.00040 0.00038 2.68470 R8 2.07187 -0.00008 -0.00015 0.00049 0.00035 2.07222 R9 2.80017 0.00002 -0.00012 0.00025 0.00014 2.80030 R10 2.73952 -0.00020 0.00008 -0.00078 -0.00070 2.73882 R11 2.04415 -0.00008 -0.00006 0.00008 0.00002 2.04417 R12 2.79952 -0.00008 -0.00009 0.00004 -0.00005 2.79947 R13 2.06124 -0.00008 -0.00006 0.00006 0.00000 2.06124 R14 2.06269 -0.00001 -0.00008 0.00040 0.00032 2.06300 R15 2.07367 -0.00006 -0.00008 0.00020 0.00012 2.07379 R16 2.68751 0.00055 0.00004 0.00165 0.00169 2.68921 R17 1.82719 0.00000 -0.00011 0.00070 0.00059 1.82778 R18 2.70454 0.00019 0.00026 -0.00032 -0.00006 2.70448 R19 1.81886 -0.00018 -0.00017 0.00060 0.00044 1.81930 A1 1.88968 0.00000 0.00000 0.00019 0.00019 1.88987 A2 1.89809 -0.00001 0.00001 0.00004 0.00005 1.89814 A3 1.92237 0.00006 0.00005 -0.00001 0.00004 1.92241 A4 1.89614 0.00002 0.00003 -0.00005 -0.00002 1.89612 A5 1.93593 -0.00003 -0.00008 0.00028 0.00020 1.93612 A6 1.92082 -0.00004 -0.00001 -0.00044 -0.00045 1.92037 A7 1.92866 0.00000 0.00001 0.00014 0.00015 1.92881 A8 1.94850 -0.00006 0.00001 -0.00013 -0.00013 1.94837 A9 1.86066 0.00009 0.00010 -0.00026 -0.00016 1.86050 A10 1.90027 0.00003 0.00005 -0.00017 -0.00012 1.90014 A11 1.88965 -0.00007 -0.00011 0.00011 0.00000 1.88965 A12 1.93524 0.00000 -0.00006 0.00033 0.00027 1.93551 A13 1.90553 0.00000 0.00008 -0.00009 -0.00001 1.90552 A14 1.98703 0.00004 0.00009 -0.00031 -0.00022 1.98681 A15 1.93488 -0.00005 -0.00009 0.00000 -0.00009 1.93479 A16 1.93170 0.00000 0.00012 -0.00007 0.00005 1.93175 A17 1.86759 -0.00002 -0.00019 0.00053 0.00034 1.86793 A18 1.83274 0.00003 -0.00004 0.00000 -0.00004 1.83271 A19 2.05414 0.00008 -0.00003 0.00053 0.00051 2.05465 A20 2.12240 -0.00014 0.00006 -0.00100 -0.00094 2.12146 A21 2.08948 0.00006 -0.00003 0.00048 0.00045 2.08993 A22 1.94610 -0.00002 -0.00002 -0.00016 -0.00018 1.94592 A23 1.94964 -0.00001 0.00000 -0.00007 -0.00007 1.94957 A24 1.94090 -0.00001 -0.00003 0.00006 0.00003 1.94093 A25 1.89539 0.00002 0.00002 0.00003 0.00005 1.89544 A26 1.86157 0.00004 -0.00002 0.00057 0.00055 1.86212 A27 1.86615 -0.00001 0.00006 -0.00042 -0.00036 1.86579 A28 1.91011 0.00025 -0.00001 0.00037 0.00036 1.91047 A29 1.78558 0.00024 -0.00004 0.00033 0.00030 1.78588 A30 1.89523 -0.00022 -0.00027 -0.00011 -0.00039 1.89485 A31 1.76234 -0.00012 -0.00026 -0.00058 -0.00084 1.76151 D1 -1.13690 0.00000 -0.00014 0.00181 0.00167 -1.13522 D2 0.98074 0.00000 -0.00007 0.00160 0.00153 0.98227 D3 3.09661 0.00003 -0.00007 0.00176 0.00169 3.09829 D4 3.05452 -0.00001 -0.00012 0.00140 0.00128 3.05580 D5 -1.11103 -0.00002 -0.00005 0.00119 0.00114 -1.10989 D6 1.00484 0.00001 -0.00005 0.00134 0.00129 1.00614 D7 0.95570 0.00000 -0.00010 0.00157 0.00147 0.95717 D8 3.07333 0.00000 -0.00003 0.00136 0.00133 3.07466 D9 -1.09398 0.00003 -0.00003 0.00152 0.00149 -1.09249 D10 -1.05653 -0.00002 -0.00041 -0.00632 -0.00673 -1.06326 D11 1.11171 0.00001 -0.00011 -0.00671 -0.00683 1.10489 D12 -3.10973 0.00004 -0.00017 -0.00692 -0.00708 -3.11682 D13 1.07749 -0.00004 -0.00037 -0.00635 -0.00672 1.07078 D14 -3.03745 -0.00001 -0.00007 -0.00674 -0.00681 -3.04426 D15 -0.97571 0.00002 -0.00012 -0.00695 -0.00707 -0.98278 D16 -3.12851 -0.00010 -0.00051 -0.00612 -0.00663 -3.13514 D17 -0.96026 -0.00007 -0.00021 -0.00652 -0.00673 -0.96699 D18 1.10147 -0.00004 -0.00026 -0.00672 -0.00698 1.09449 D19 2.69984 0.00003 0.00002 0.00185 0.00187 2.70170 D20 0.62453 0.00001 0.00001 0.00177 0.00178 0.62630 D21 -1.45904 0.00002 0.00006 0.00171 0.00177 -1.45727 D22 0.49951 -0.00008 0.00099 -0.01293 -0.01194 0.48757 D23 -2.84075 -0.00008 0.00103 -0.01283 -0.01180 -2.85255 D24 2.65359 -0.00005 0.00127 -0.01334 -0.01208 2.64152 D25 -0.68666 -0.00005 0.00130 -0.01324 -0.01193 -0.69859 D26 -1.62002 -0.00006 0.00108 -0.01275 -0.01168 -1.63169 D27 1.32291 -0.00006 0.00111 -0.01265 -0.01153 1.31138 D28 1.20958 -0.00006 -0.00016 -0.00163 -0.00179 1.20779 D29 -0.86664 -0.00002 -0.00009 -0.00184 -0.00193 -0.86857 D30 -2.92029 -0.00002 -0.00012 -0.00201 -0.00213 -2.92242 D31 2.65351 0.00003 -0.00067 0.00834 0.00767 2.66118 D32 0.52909 0.00004 -0.00068 0.00846 0.00778 0.53687 D33 -1.55437 0.00006 -0.00073 0.00900 0.00827 -1.54610 D34 -0.69068 0.00004 -0.00063 0.00845 0.00782 -0.68286 D35 -2.81510 0.00004 -0.00064 0.00857 0.00793 -2.80718 D36 1.38462 0.00007 -0.00069 0.00910 0.00841 1.39304 D37 1.23710 0.00005 0.00021 0.01095 0.01116 1.24826 D38 1.94148 -0.00009 -0.00196 -0.00498 -0.00693 1.93455 Item Value Threshold Converged? Maximum Force 0.000547 0.000450 NO RMS Force 0.000095 0.000300 YES Maximum Displacement 0.033857 0.001800 NO RMS Displacement 0.007211 0.001200 NO Predicted change in Energy=-5.779919D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.327993 -2.024990 2.003802 2 6 0 -0.812136 -2.018597 1.027100 3 1 0 -0.246604 -2.670156 0.360856 4 1 0 -1.818366 -2.418389 1.132849 5 6 0 -0.869671 -0.604565 0.481871 6 1 0 -1.508546 0.020749 1.107490 7 6 0 0.523756 0.029211 0.406833 8 1 0 0.953016 0.075914 1.414810 9 6 0 1.446836 -0.662281 -0.523578 10 1 0 1.013718 -1.188962 -1.363313 11 6 0 2.910549 -0.440050 -0.471141 12 1 0 3.460033 -1.309426 -0.834481 13 1 0 3.248361 -0.212999 0.541840 14 1 0 3.206424 0.406676 -1.103442 15 8 0 -1.457288 -0.690819 -0.808711 16 8 0 -2.069777 0.551614 -1.134808 17 1 0 -1.305694 1.125084 -1.285869 18 8 0 0.445674 1.390429 -0.084617 19 8 0 -0.185345 2.199597 0.913007 20 1 0 0.553696 2.746451 1.198711 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090130 0.000000 3 H 1.766956 1.090063 0.000000 4 H 1.770462 1.087896 1.769123 0.000000 5 C 2.151115 1.516599 2.160909 2.147966 0.000000 6 H 2.526288 2.156474 3.064463 2.458867 1.091136 7 C 2.737796 2.522470 2.807517 3.464590 1.532625 8 H 2.530156 2.766415 3.176603 3.739199 2.157687 9 C 3.375595 3.057310 2.771556 4.060691 2.525958 10 H 3.719757 3.120273 2.599058 3.970266 2.700625 11 C 4.373275 4.312183 3.953885 5.371150 3.901969 12 H 4.787173 4.713792 4.125479 5.741227 4.579951 13 H 4.267429 4.470267 4.276114 5.557406 4.137040 14 H 5.297175 5.154607 4.851233 6.183082 4.488916 15 O 3.311428 2.355721 2.598350 2.623840 1.420682 16 O 4.418549 3.586292 3.992590 3.745183 2.321778 17 H 4.658412 3.933975 4.270507 4.320791 2.511316 18 O 4.077394 3.799929 4.143193 4.595128 2.455818 19 O 4.365469 4.266034 4.901339 4.903151 2.918476 20 H 4.918556 4.959902 5.539144 5.683889 3.710679 6 7 8 9 10 6 H 0.000000 7 C 2.149708 0.000000 8 H 2.481285 1.096569 0.000000 9 C 3.444009 1.481857 2.132168 0.000000 10 H 3.732302 2.203956 3.053124 1.081730 0.000000 11 C 4.715168 2.586083 2.766761 1.481416 2.225941 12 H 5.497945 3.457533 3.641925 2.137386 2.505720 13 H 4.796119 2.738679 2.472682 2.140668 3.094469 14 H 5.221886 3.101631 3.395415 2.138939 2.724253 15 O 2.044697 2.433213 3.367713 2.918227 2.581007 16 O 2.371645 3.062021 3.982979 3.770107 3.548205 17 H 2.643648 2.722695 3.673717 3.369301 3.277267 18 O 2.667605 1.449322 2.057578 2.325646 2.934450 19 O 2.556572 2.338720 2.461240 3.594181 4.254611 20 H 3.419153 2.830435 2.708860 3.922172 4.718375 11 12 13 14 15 11 C 0.000000 12 H 1.090763 0.000000 13 H 1.091695 1.772348 0.000000 14 H 1.097402 1.755467 1.758610 0.000000 15 O 4.388034 4.956146 4.918885 4.800163 0.000000 16 O 5.121279 5.842299 5.628354 5.278284 1.423067 17 H 4.570573 5.370545 5.086296 4.572592 1.883657 18 O 3.094457 4.115565 3.289146 3.102823 2.911558 19 O 4.297460 5.353106 4.212923 4.334135 3.596756 20 H 4.300808 5.388025 4.055989 4.220358 4.459666 16 17 18 19 20 16 O 0.000000 17 H 0.967218 0.000000 18 O 2.852018 2.140258 0.000000 19 O 3.234266 2.691619 1.431150 0.000000 20 H 4.140680 3.501328 1.870132 0.962734 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 1 0 -0.359174 -2.013720 2.013186 2 6 0 -0.848983 -1.999917 1.039390 3 1 0 -0.300257 -2.663729 0.371190 4 1 0 -1.862142 -2.379833 1.152033 5 6 0 -0.882293 -0.586158 0.491439 6 1 0 -1.505101 0.052757 1.119512 7 6 0 0.522719 0.020223 0.406678 8 1 0 0.958876 0.060639 1.411963 9 6 0 1.426548 -0.691016 -0.527737 10 1 0 0.978212 -1.210896 -1.363715 11 6 0 2.894596 -0.497205 -0.484551 12 1 0 3.424867 -1.377857 -0.849284 13 1 0 3.242862 -0.274687 0.525891 14 1 0 3.203064 0.342299 -1.120454 15 8 0 -1.479248 -0.663617 -0.795410 16 8 0 -2.069413 0.589826 -1.120535 17 1 0 -1.295247 1.148006 -1.277417 18 8 0 0.468163 1.381689 -0.087255 19 8 0 -0.140972 2.205036 0.912366 20 1 0 0.610274 2.737991 1.192449 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7169937 1.3319436 0.9964918 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 508.4697476005 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 = 508.4583033362 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.78D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-15-p104.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001678 0.000228 -0.000190 Ang= -0.20 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 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) = -497.836612438 A.U. after 10 cycles NFock= 10 Conv=0.94D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7548, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000037377 -0.000031167 -0.000078814 2 6 -0.000034835 -0.000075632 0.000096143 3 1 -0.000064026 0.000067353 0.000084458 4 1 0.000084104 0.000015145 0.000006416 5 6 0.000039138 0.000127846 -0.000020647 6 1 0.000026327 -0.000095632 -0.000122955 7 6 -0.000064647 0.000036953 -0.000164916 8 1 -0.000081055 0.000025355 -0.000098966 9 6 0.000025692 -0.000006975 -0.000093331 10 1 0.000074856 -0.000067470 0.000132456 11 6 0.000070330 -0.000005135 -0.000104235 12 1 -0.000047959 0.000107238 0.000010732 13 1 -0.000043093 -0.000040923 -0.000067893 14 1 -0.000039428 -0.000030817 0.000119662 15 8 -0.000052839 0.000183598 0.000055490 16 8 0.000294514 0.000035837 -0.000123227 17 1 -0.000295337 -0.000238916 0.000162426 18 8 0.000194716 -0.000193622 0.000012436 19 8 0.000291976 0.000387641 0.000254583 20 1 -0.000341056 -0.000200676 -0.000059820 ------------------------------------------------------------------- Cartesian Forces: Max 0.000387641 RMS 0.000134303 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000400818 RMS 0.000093741 Search for a local minimum. Step number 8 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 DE= -5.62D-06 DEPred=-5.78D-06 R= 9.72D-01 TightC=F SS= 1.41D+00 RLast= 4.32D-02 DXNew= 5.6873D-01 1.2952D-01 Trust test= 9.72D-01 RLast= 4.32D-02 DXMaxT set to 3.38D-01 ITU= 1 1 1 0 0 -1 1 0 Eigenvalues --- 0.00167 0.00402 0.00445 0.00537 0.00879 Eigenvalues --- 0.00938 0.00969 0.01182 0.02957 0.04297 Eigenvalues --- 0.04699 0.05119 0.05628 0.05700 0.05974 Eigenvalues --- 0.07137 0.07268 0.07574 0.08486 0.15643 Eigenvalues --- 0.15781 0.15986 0.16000 0.16000 0.16025 Eigenvalues --- 0.16072 0.16181 0.16978 0.17152 0.18811 Eigenvalues --- 0.19767 0.20595 0.21661 0.25198 0.26581 Eigenvalues --- 0.28763 0.30310 0.33147 0.33328 0.33452 Eigenvalues --- 0.33768 0.33940 0.34049 0.34135 0.34225 Eigenvalues --- 0.34336 0.34987 0.35633 0.36791 0.37528 Eigenvalues --- 0.39787 0.41705 0.52196 0.60407 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.75537080D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.00833 0.33195 -0.20518 -0.07105 -0.06405 Iteration 1 RMS(Cart)= 0.01340004 RMS(Int)= 0.00005381 Iteration 2 RMS(Cart)= 0.00008554 RMS(Int)= 0.00000068 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000068 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06005 -0.00009 0.00026 -0.00007 0.00019 2.06024 R2 2.05992 -0.00013 0.00029 -0.00028 0.00001 2.05993 R3 2.05582 -0.00008 0.00030 -0.00015 0.00015 2.05597 R4 2.86596 0.00006 0.00019 -0.00034 -0.00015 2.86581 R5 2.06195 -0.00014 0.00037 -0.00024 0.00012 2.06207 R6 2.89624 0.00004 0.00050 -0.00001 0.00049 2.89673 R7 2.68470 -0.00006 0.00011 0.00018 0.00029 2.68499 R8 2.07222 -0.00012 0.00056 0.00001 0.00058 2.07279 R9 2.80030 0.00005 0.00037 0.00010 0.00047 2.80077 R10 2.73882 -0.00008 -0.00023 -0.00106 -0.00129 2.73753 R11 2.04417 -0.00010 0.00025 -0.00029 -0.00004 2.04413 R12 2.79947 -0.00006 0.00035 -0.00036 -0.00001 2.79946 R13 2.06124 -0.00011 0.00026 -0.00037 -0.00011 2.06113 R14 2.06300 -0.00009 0.00036 0.00006 0.00042 2.06342 R15 2.07379 -0.00010 0.00032 -0.00023 0.00010 2.07389 R16 2.68921 -0.00019 0.00002 0.00130 0.00133 2.69053 R17 1.82778 -0.00040 0.00051 -0.00009 0.00042 1.82820 R18 2.70448 0.00026 -0.00066 0.00031 -0.00035 2.70413 R19 1.81930 -0.00039 0.00071 -0.00029 0.00042 1.81972 A1 1.88987 -0.00002 0.00002 0.00009 0.00012 1.88999 A2 1.89814 -0.00003 -0.00002 -0.00004 -0.00006 1.89808 A3 1.92241 0.00004 -0.00024 0.00023 0.00000 1.92241 A4 1.89612 -0.00001 -0.00011 -0.00003 -0.00014 1.89598 A5 1.93612 0.00000 0.00036 0.00018 0.00054 1.93666 A6 1.92037 0.00002 -0.00002 -0.00043 -0.00045 1.91991 A7 1.92881 -0.00004 0.00007 -0.00045 -0.00038 1.92843 A8 1.94837 -0.00003 0.00013 -0.00026 -0.00014 1.94823 A9 1.86050 0.00001 -0.00045 -0.00011 -0.00057 1.85993 A10 1.90014 0.00005 -0.00020 0.00024 0.00005 1.90019 A11 1.88965 -0.00003 0.00051 -0.00015 0.00036 1.89001 A12 1.93551 0.00004 -0.00004 0.00073 0.00068 1.93619 A13 1.90552 -0.00006 -0.00018 -0.00047 -0.00065 1.90487 A14 1.98681 0.00003 -0.00033 0.00026 -0.00007 1.98674 A15 1.93479 0.00016 0.00013 0.00095 0.00109 1.93587 A16 1.93175 0.00002 -0.00028 0.00000 -0.00028 1.93147 A17 1.86793 -0.00010 0.00081 -0.00105 -0.00024 1.86770 A18 1.83271 -0.00006 -0.00007 0.00026 0.00019 1.83290 A19 2.05465 0.00008 0.00010 0.00087 0.00097 2.05562 A20 2.12146 -0.00008 -0.00022 -0.00143 -0.00165 2.11981 A21 2.08993 0.00001 0.00008 0.00051 0.00059 2.09052 A22 1.94592 0.00003 0.00004 0.00002 0.00006 1.94597 A23 1.94957 -0.00004 0.00002 -0.00039 -0.00037 1.94920 A24 1.94093 0.00000 0.00012 -0.00004 0.00009 1.94102 A25 1.89544 0.00001 -0.00007 0.00015 0.00008 1.89552 A26 1.86212 0.00001 0.00008 0.00086 0.00094 1.86306 A27 1.86579 -0.00001 -0.00021 -0.00056 -0.00077 1.86502 A28 1.91047 0.00006 -0.00042 0.00082 0.00040 1.91087 A29 1.78588 -0.00006 -0.00049 -0.00003 -0.00052 1.78536 A30 1.89485 0.00004 0.00058 -0.00029 0.00029 1.89514 A31 1.76151 0.00013 0.00038 -0.00023 0.00015 1.76166 D1 -1.13522 -0.00003 0.00045 0.00112 0.00157 -1.13365 D2 0.98227 -0.00001 0.00034 0.00094 0.00128 0.98354 D3 3.09829 0.00003 0.00007 0.00160 0.00167 3.09996 D4 3.05580 -0.00002 0.00035 0.00074 0.00108 3.05688 D5 -1.10989 -0.00001 0.00023 0.00056 0.00079 -1.10911 D6 1.00614 0.00003 -0.00004 0.00122 0.00118 1.00732 D7 0.95717 -0.00002 0.00026 0.00095 0.00120 0.95838 D8 3.07466 -0.00001 0.00014 0.00076 0.00091 3.07557 D9 -1.09249 0.00003 -0.00013 0.00143 0.00130 -1.09119 D10 -1.06326 0.00003 0.00221 0.00613 0.00833 -1.05493 D11 1.10489 0.00003 0.00146 0.00596 0.00742 1.11230 D12 -3.11682 0.00009 0.00124 0.00714 0.00838 -3.10844 D13 1.07078 -0.00001 0.00224 0.00555 0.00780 1.07857 D14 -3.04426 -0.00001 0.00150 0.00538 0.00688 -3.03738 D15 -0.98278 0.00005 0.00128 0.00656 0.00784 -0.97494 D16 -3.13514 0.00001 0.00272 0.00596 0.00868 -3.12645 D17 -0.96699 0.00001 0.00198 0.00579 0.00777 -0.95922 D18 1.09449 0.00007 0.00176 0.00697 0.00873 1.10322 D19 2.70170 -0.00009 0.00077 -0.00203 -0.00126 2.70045 D20 0.62630 -0.00003 0.00067 -0.00136 -0.00069 0.62561 D21 -1.45727 -0.00009 0.00061 -0.00200 -0.00138 -1.45866 D22 0.48757 0.00004 -0.00384 -0.01581 -0.01965 0.46792 D23 -2.85255 0.00003 -0.00405 -0.01603 -0.02008 -2.87263 D24 2.64152 0.00000 -0.00454 -0.01623 -0.02077 2.62075 D25 -0.69859 -0.00001 -0.00476 -0.01645 -0.02121 -0.71981 D26 -1.63169 -0.00014 -0.00376 -0.01732 -0.02108 -1.65277 D27 1.31138 -0.00015 -0.00398 -0.01754 -0.02152 1.28986 D28 1.20779 -0.00002 0.00114 0.00091 0.00205 1.20984 D29 -0.86857 0.00002 0.00079 0.00158 0.00237 -0.86621 D30 -2.92242 0.00007 0.00077 0.00194 0.00271 -2.91971 D31 2.66118 0.00003 0.00254 0.01255 0.01509 2.67627 D32 0.53687 0.00003 0.00258 0.01263 0.01521 0.55208 D33 -1.54610 0.00007 0.00274 0.01363 0.01637 -1.52974 D34 -0.68286 0.00003 0.00232 0.01236 0.01467 -0.66819 D35 -2.80718 0.00003 0.00236 0.01243 0.01480 -2.79238 D36 1.39304 0.00007 0.00252 0.01343 0.01596 1.40899 D37 1.24826 -0.00017 -0.00046 -0.00229 -0.00275 1.24551 D38 1.93455 -0.00002 0.00463 -0.00903 -0.00440 1.93014 Item Value Threshold Converged? Maximum Force 0.000401 0.000450 YES RMS Force 0.000094 0.000300 YES Maximum Displacement 0.035636 0.001800 NO RMS Displacement 0.013404 0.001200 NO Predicted change in Energy=-6.848811D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.342662 -2.019511 2.011840 2 6 0 -0.820423 -2.016558 1.031873 3 1 0 -0.252385 -2.672833 0.372414 4 1 0 -1.828420 -2.413300 1.132999 5 6 0 -0.871476 -0.604965 0.479938 6 1 0 -1.512001 0.024578 1.099718 7 6 0 0.524242 0.024923 0.409574 8 1 0 0.951165 0.066981 1.419079 9 6 0 1.447536 -0.667454 -0.520361 10 1 0 1.014615 -1.206837 -1.352068 11 6 0 2.909066 -0.429162 -0.478776 12 1 0 3.465206 -1.290569 -0.850689 13 1 0 3.252327 -0.203213 0.532855 14 1 0 3.190267 0.424597 -1.108401 15 8 0 -1.452994 -0.696391 -0.813218 16 8 0 -2.062760 0.545704 -1.148627 17 1 0 -1.296824 1.118009 -1.296110 18 8 0 0.452839 1.387362 -0.077481 19 8 0 -0.174626 2.196664 0.922009 20 1 0 0.567955 2.736467 1.212640 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090230 0.000000 3 H 1.767116 1.090068 0.000000 4 H 1.770568 1.087975 1.769105 0.000000 5 C 2.151118 1.516520 2.161230 2.147628 0.000000 6 H 2.525395 2.156181 3.064576 2.458552 1.091202 7 C 2.738337 2.522504 2.807565 3.464577 1.532886 8 H 2.525629 2.762171 3.170272 3.736273 2.157665 9 C 3.383032 3.061560 2.776387 4.063677 2.526325 10 H 3.717327 3.115476 2.593892 3.964084 2.697376 11 C 4.393872 4.325618 3.969049 5.383158 3.904169 12 H 4.819262 4.736846 4.150557 5.763508 4.587748 13 H 4.290720 4.486037 4.290428 5.573029 4.143664 14 H 5.309534 5.160004 4.861969 6.185851 4.481135 15 O 3.311258 2.355280 2.598751 2.622304 1.420835 16 O 4.419006 3.586526 3.993746 3.743853 2.322804 17 H 4.658002 3.933442 4.271452 4.318947 2.510757 18 O 4.074907 3.799807 4.145471 4.595045 2.456398 19 O 4.357992 4.263844 4.901031 4.902175 2.920642 20 H 4.907878 4.954949 5.535292 5.680586 3.711331 6 7 8 9 10 6 H 0.000000 7 C 2.150020 0.000000 8 H 2.484145 1.096874 0.000000 9 C 3.444187 1.482105 2.132418 0.000000 10 H 3.729803 2.204786 3.050557 1.081708 0.000000 11 C 4.716286 2.585100 2.771531 1.481412 2.226288 12 H 5.505115 3.459487 3.648998 2.137377 2.502756 13 H 4.803337 2.740382 2.480674 2.140573 3.093146 14 H 5.210291 3.093812 3.395530 2.139036 2.730277 15 O 2.045140 2.434127 3.368362 2.915420 2.576821 16 O 2.372754 3.064601 3.988237 3.766783 3.547257 17 H 2.642325 2.724054 3.678364 3.364696 3.278840 18 O 2.665253 1.448641 2.057043 2.325475 2.944493 19 O 2.556973 2.338261 2.459682 3.593746 4.262575 20 H 3.419549 2.828303 2.704740 3.919647 4.725133 11 12 13 14 15 11 C 0.000000 12 H 1.090703 0.000000 13 H 1.091915 1.772527 0.000000 14 H 1.097455 1.756076 1.758328 0.000000 15 O 4.383015 4.954103 4.918859 4.785772 0.000000 16 O 5.110589 5.832587 5.624803 5.254577 1.423768 17 H 4.555357 5.355051 5.077944 4.544231 1.884044 18 O 3.081209 4.104086 3.277129 3.079485 2.918139 19 O 4.285594 5.343372 4.201768 4.311066 3.607631 20 H 4.285195 5.372933 4.038524 4.196248 4.469099 16 17 18 19 20 16 O 0.000000 17 H 0.967441 0.000000 18 O 2.860766 2.149169 0.000000 19 O 3.252422 2.709774 1.430965 0.000000 20 H 4.158808 3.520033 1.870226 0.962954 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 1 0 -0.410926 -1.993687 2.027196 2 6 0 -0.894473 -1.977574 1.050199 3 1 0 -0.355524 -2.657741 0.390535 4 1 0 -1.915906 -2.335915 1.159541 5 6 0 -0.896339 -0.567709 0.491530 6 1 0 -1.508973 0.088261 1.112098 7 6 0 0.521431 0.009282 0.409384 8 1 0 0.956043 0.040188 1.416007 9 6 0 1.412313 -0.721517 -0.522763 10 1 0 0.954284 -1.248322 -1.349067 11 6 0 2.881950 -0.537767 -0.491410 12 1 0 3.403187 -1.421103 -0.862436 13 1 0 3.239834 -0.319967 0.516935 14 1 0 3.190793 0.301883 -1.127028 15 8 0 -1.489083 -0.643530 -0.797531 16 8 0 -2.054208 0.618853 -1.135378 17 1 0 -1.268408 1.161449 -1.290458 18 8 0 0.497808 1.371097 -0.084035 19 8 0 -0.092652 2.208024 0.915251 20 1 0 0.671387 2.721105 1.198579 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7140921 1.3293619 0.9983606 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 508.3520605348 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 = 508.3406111823 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.80D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-15-p104.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999958 0.001166 0.000382 0.009091 Ang= 1.05 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 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) = -497.836617823 A.U. after 11 cycles NFock= 11 Conv=0.70D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7548, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000065660 -0.000036813 -0.000150264 2 6 -0.000069611 -0.000161393 0.000205638 3 1 -0.000057760 0.000087686 0.000078329 4 1 0.000141183 0.000008749 0.000005995 5 6 0.000141772 0.000178700 -0.000051805 6 1 0.000057354 -0.000108002 -0.000172646 7 6 -0.000129801 -0.000239941 -0.000077412 8 1 -0.000106363 0.000036973 -0.000185221 9 6 -0.000025840 0.000023994 -0.000054903 10 1 0.000087096 -0.000011080 0.000143139 11 6 0.000139509 -0.000052732 -0.000041131 12 1 -0.000058850 0.000150913 0.000026864 13 1 -0.000061775 -0.000048493 -0.000125427 14 1 -0.000051161 -0.000081828 0.000131537 15 8 -0.000235961 0.000540937 0.000041496 16 8 0.000859330 -0.000100694 0.000055614 17 1 -0.000518294 -0.000305645 0.000162931 18 8 0.000053816 -0.000036079 -0.000150544 19 8 0.000410266 0.000455751 0.000287785 20 1 -0.000509249 -0.000301003 -0.000129974 ------------------------------------------------------------------- Cartesian Forces: Max 0.000859330 RMS 0.000217570 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000616711 RMS 0.000149003 Search for a local minimum. Step number 9 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 DE= -5.39D-06 DEPred=-6.85D-06 R= 7.86D-01 TightC=F SS= 1.41D+00 RLast= 6.82D-02 DXNew= 5.6873D-01 2.0449D-01 Trust test= 7.86D-01 RLast= 6.82D-02 DXMaxT set to 3.38D-01 ITU= 1 1 1 1 0 0 -1 1 0 Eigenvalues --- 0.00114 0.00404 0.00473 0.00578 0.00895 Eigenvalues --- 0.00947 0.00971 0.01326 0.02748 0.04305 Eigenvalues --- 0.04728 0.05253 0.05628 0.05701 0.05873 Eigenvalues --- 0.07141 0.07257 0.07605 0.08514 0.15732 Eigenvalues --- 0.15963 0.15988 0.16000 0.16009 0.16023 Eigenvalues --- 0.16067 0.16306 0.17081 0.17411 0.19136 Eigenvalues --- 0.20071 0.21043 0.21643 0.25645 0.26885 Eigenvalues --- 0.29092 0.30459 0.33259 0.33345 0.33593 Eigenvalues --- 0.33834 0.33943 0.34048 0.34146 0.34236 Eigenvalues --- 0.34333 0.34974 0.35945 0.36520 0.38623 Eigenvalues --- 0.40003 0.44594 0.52318 0.65338 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-2.87135353D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.98854 0.16794 -0.19611 0.02557 0.01406 Iteration 1 RMS(Cart)= 0.00787830 RMS(Int)= 0.00002993 Iteration 2 RMS(Cart)= 0.00005051 RMS(Int)= 0.00000011 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06024 -0.00016 0.00000 -0.00022 -0.00022 2.06002 R2 2.05993 -0.00013 -0.00002 -0.00021 -0.00023 2.05970 R3 2.05597 -0.00013 -0.00001 -0.00016 -0.00017 2.05581 R4 2.86581 0.00014 -0.00003 0.00023 0.00020 2.86600 R5 2.06207 -0.00019 -0.00001 -0.00025 -0.00027 2.06181 R6 2.89673 -0.00026 0.00001 -0.00051 -0.00051 2.89623 R7 2.68499 -0.00029 0.00003 -0.00050 -0.00047 2.68452 R8 2.07279 -0.00021 0.00000 0.00004 0.00003 2.07283 R9 2.80077 -0.00002 0.00002 0.00018 0.00020 2.80098 R10 2.73753 0.00011 -0.00011 -0.00050 -0.00061 2.73692 R11 2.04413 -0.00014 -0.00003 -0.00026 -0.00029 2.04384 R12 2.79946 -0.00004 -0.00003 -0.00005 -0.00008 2.79938 R13 2.06113 -0.00016 -0.00003 -0.00037 -0.00040 2.06073 R14 2.06342 -0.00015 0.00001 -0.00002 -0.00001 2.06341 R15 2.07389 -0.00015 -0.00002 -0.00023 -0.00024 2.07365 R16 2.69053 -0.00055 0.00017 -0.00070 -0.00053 2.69000 R17 1.82820 -0.00062 0.00001 -0.00053 -0.00052 1.82768 R18 2.70413 0.00024 -0.00006 -0.00015 -0.00020 2.70393 R19 1.81972 -0.00060 -0.00002 -0.00045 -0.00047 1.81925 A1 1.88999 -0.00002 0.00001 -0.00012 -0.00010 1.88988 A2 1.89808 -0.00004 0.00000 -0.00010 -0.00011 1.89797 A3 1.92241 0.00004 0.00005 0.00005 0.00010 1.92251 A4 1.89598 -0.00002 0.00000 -0.00014 -0.00014 1.89584 A5 1.93666 -0.00003 -0.00002 0.00020 0.00018 1.93684 A6 1.91991 0.00007 -0.00004 0.00010 0.00006 1.91998 A7 1.92843 -0.00005 -0.00001 -0.00005 -0.00006 1.92837 A8 1.94823 0.00009 -0.00005 0.00080 0.00076 1.94899 A9 1.85993 0.00017 0.00007 0.00067 0.00074 1.86067 A10 1.90019 0.00002 -0.00001 -0.00031 -0.00032 1.89987 A11 1.89001 -0.00005 -0.00010 -0.00052 -0.00062 1.88939 A12 1.93619 -0.00019 0.00009 -0.00062 -0.00053 1.93566 A13 1.90487 -0.00004 -0.00003 -0.00067 -0.00070 1.90417 A14 1.98674 0.00015 0.00001 0.00052 0.00052 1.98726 A15 1.93587 -0.00011 0.00001 0.00008 0.00008 1.93596 A16 1.93147 -0.00005 -0.00002 -0.00032 -0.00033 1.93114 A17 1.86770 0.00001 -0.00004 -0.00003 -0.00006 1.86763 A18 1.83290 0.00002 0.00007 0.00043 0.00050 1.83340 A19 2.05562 0.00005 0.00006 0.00079 0.00085 2.05647 A20 2.11981 -0.00005 -0.00011 -0.00111 -0.00122 2.11859 A21 2.09052 0.00000 0.00006 0.00041 0.00047 2.09099 A22 1.94597 0.00005 -0.00001 0.00036 0.00035 1.94632 A23 1.94920 -0.00004 -0.00001 -0.00043 -0.00044 1.94876 A24 1.94102 -0.00001 0.00000 -0.00003 -0.00004 1.94098 A25 1.89552 0.00000 0.00001 0.00009 0.00010 1.89562 A26 1.86306 0.00000 0.00006 0.00062 0.00068 1.86374 A27 1.86502 0.00000 -0.00004 -0.00060 -0.00064 1.86439 A28 1.91087 -0.00036 0.00021 -0.00109 -0.00088 1.90999 A29 1.78536 0.00009 0.00029 -0.00030 -0.00002 1.78535 A30 1.89514 0.00002 0.00000 0.00052 0.00052 1.89566 A31 1.76166 0.00014 0.00002 0.00097 0.00099 1.76264 D1 -1.13365 -0.00003 0.00020 0.00022 0.00042 -1.13323 D2 0.98354 0.00002 0.00015 0.00034 0.00049 0.98403 D3 3.09996 -0.00004 0.00028 0.00048 0.00076 3.10072 D4 3.05688 -0.00001 0.00017 0.00020 0.00037 3.05725 D5 -1.10911 0.00004 0.00012 0.00032 0.00044 -1.10867 D6 1.00732 -0.00002 0.00025 0.00046 0.00071 1.00802 D7 0.95838 -0.00001 0.00021 0.00019 0.00040 0.95877 D8 3.07557 0.00004 0.00016 0.00031 0.00046 3.07604 D9 -1.09119 -0.00002 0.00029 0.00045 0.00073 -1.09046 D10 -1.05493 0.00000 -0.00149 0.00010 -0.00139 -1.05632 D11 1.11230 0.00001 -0.00153 -0.00046 -0.00199 1.11031 D12 -3.10844 0.00007 -0.00143 0.00050 -0.00094 -3.10938 D13 1.07857 0.00000 -0.00154 0.00035 -0.00119 1.07738 D14 -3.03738 0.00002 -0.00158 -0.00021 -0.00179 -3.03917 D15 -0.97494 0.00007 -0.00148 0.00075 -0.00073 -0.97567 D16 -3.12645 -0.00016 -0.00161 -0.00085 -0.00247 -3.12892 D17 -0.95922 -0.00015 -0.00165 -0.00142 -0.00307 -0.96229 D18 1.10322 -0.00009 -0.00155 -0.00046 -0.00201 1.10121 D19 2.70045 -0.00002 0.00012 0.00296 0.00308 2.70353 D20 0.62561 -0.00002 0.00015 0.00292 0.00307 0.62868 D21 -1.45866 0.00010 0.00017 0.00399 0.00416 -1.45450 D22 0.46792 -0.00003 -0.00125 -0.01236 -0.01361 0.45431 D23 -2.87263 -0.00002 -0.00120 -0.01179 -0.01298 -2.88561 D24 2.62075 -0.00001 -0.00130 -0.01311 -0.01441 2.60634 D25 -0.71981 0.00000 -0.00125 -0.01254 -0.01378 -0.73359 D26 -1.65277 0.00000 -0.00131 -0.01305 -0.01437 -1.66714 D27 1.28986 0.00001 -0.00126 -0.01248 -0.01374 1.27612 D28 1.20984 -0.00012 -0.00062 -0.00048 -0.00110 1.20874 D29 -0.86621 -0.00002 -0.00056 0.00030 -0.00026 -0.86647 D30 -2.91971 0.00002 -0.00056 0.00046 -0.00010 -2.91981 D31 2.67627 0.00002 0.00080 0.01132 0.01212 2.68839 D32 0.55208 0.00001 0.00080 0.01126 0.01206 0.56414 D33 -1.52974 0.00005 0.00086 0.01232 0.01319 -1.51655 D34 -0.66819 0.00004 0.00086 0.01194 0.01280 -0.65539 D35 -2.79238 0.00002 0.00086 0.01188 0.01274 -2.77964 D36 1.40899 0.00006 0.00092 0.01294 0.01386 1.42286 D37 1.24551 -0.00015 0.00160 -0.00670 -0.00511 1.24040 D38 1.93014 0.00000 -0.00181 0.00850 0.00669 1.93683 Item Value Threshold Converged? Maximum Force 0.000617 0.000450 NO RMS Force 0.000149 0.000300 YES Maximum Displacement 0.033452 0.001800 NO RMS Displacement 0.007876 0.001200 NO Predicted change in Energy=-3.837942D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.348730 -2.022255 2.012448 2 6 0 -0.825002 -2.017927 1.031889 3 1 0 -0.257596 -2.675394 0.373272 4 1 0 -1.833908 -2.412489 1.131512 5 6 0 -0.872155 -0.606007 0.480159 6 1 0 -1.511777 0.024782 1.099355 7 6 0 0.524423 0.021439 0.410880 8 1 0 0.949483 0.063648 1.421185 9 6 0 1.448664 -0.673522 -0.516353 10 1 0 1.016895 -1.224539 -1.340803 11 6 0 2.908387 -0.423563 -0.481951 12 1 0 3.469669 -1.279200 -0.858808 13 1 0 3.254748 -0.197301 0.528546 14 1 0 3.179137 0.434534 -1.110035 15 8 0 -1.452748 -0.694683 -0.813330 16 8 0 -2.054762 0.550887 -1.148675 17 1 0 -1.285579 1.119755 -1.290662 18 8 0 0.455919 1.383340 -0.077133 19 8 0 -0.172501 2.194697 0.919936 20 1 0 0.568078 2.738290 1.207778 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090115 0.000000 3 H 1.766859 1.089948 0.000000 4 H 1.770335 1.087885 1.768843 0.000000 5 C 2.151195 1.516624 2.161358 2.147698 0.000000 6 H 2.525229 2.156125 3.064493 2.458677 1.091062 7 C 2.739361 2.523017 2.808180 3.464829 1.532618 8 H 2.527041 2.762843 3.171357 3.736632 2.156926 9 C 3.382978 3.061705 2.776733 4.063833 2.526617 10 H 3.707502 3.106721 2.582123 3.956089 2.695736 11 C 4.403027 4.332655 3.978140 5.389661 3.905309 12 H 4.834915 4.750226 4.166519 5.776992 4.593196 13 H 4.303194 4.495820 4.301351 5.582566 4.147374 14 H 5.313338 5.160963 4.866517 6.185523 4.474864 15 O 3.311544 2.355817 2.599929 2.622699 1.420586 16 O 4.418631 3.586917 3.994373 3.745614 2.321651 17 H 4.654079 3.930830 4.269494 4.317909 2.506986 18 O 4.075768 3.799909 4.145515 4.594828 2.455984 19 O 4.359738 4.264328 4.901414 4.902162 2.920079 20 H 4.914348 4.959154 5.539505 5.683826 3.713223 6 7 8 9 10 6 H 0.000000 7 C 2.149447 0.000000 8 H 2.482516 1.096892 0.000000 9 C 3.444177 1.482213 2.132289 0.000000 10 H 3.729525 2.205308 3.048368 1.081555 0.000000 11 C 4.715867 2.584272 2.774276 1.481369 2.226417 12 H 5.509045 3.460960 3.654168 2.137424 2.500282 13 H 4.805717 2.741600 2.485789 2.140220 3.091549 14 H 5.201344 3.087287 3.393522 2.138874 2.735154 15 O 2.044377 2.433254 3.367319 2.916649 2.580332 16 O 2.371762 3.060183 3.983349 3.764705 3.553045 17 H 2.638619 2.716183 3.669466 3.360281 3.286277 18 O 2.664889 1.448318 2.056733 2.325756 2.951710 19 O 2.556243 2.338352 2.459973 3.594132 4.268112 20 H 3.420625 2.831648 2.710116 3.922821 4.732940 11 12 13 14 15 11 C 0.000000 12 H 1.090492 0.000000 13 H 1.091909 1.772413 0.000000 14 H 1.097327 1.756248 1.757806 0.000000 15 O 4.382103 4.957209 4.920218 4.776770 0.000000 16 O 5.101659 5.826884 5.618163 5.235335 1.423489 17 H 4.541498 5.343582 5.065445 4.520603 1.883607 18 O 3.073008 4.096685 3.270890 3.063175 2.916021 19 O 4.279304 5.338285 4.197723 4.295630 3.604408 20 H 4.281302 5.369379 4.036985 4.182964 4.466981 16 17 18 19 20 16 O 0.000000 17 H 0.967168 0.000000 18 O 2.853892 2.138912 0.000000 19 O 3.244097 2.698367 1.430859 0.000000 20 H 4.149324 3.506836 1.870686 0.962706 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 1 0 -0.429340 -1.998085 2.023277 2 6 0 -0.909783 -1.976741 1.044978 3 1 0 -0.373305 -2.658974 0.385633 4 1 0 -1.933670 -2.328881 1.150552 5 6 0 -0.901091 -0.565612 0.489290 6 1 0 -1.511020 0.092850 1.109636 7 6 0 0.519925 0.003232 0.411530 8 1 0 0.951272 0.030589 1.419679 9 6 0 1.410070 -0.731993 -0.518007 10 1 0 0.951846 -1.266926 -1.338762 11 6 0 2.879044 -0.542639 -0.491266 12 1 0 3.402564 -1.421837 -0.868239 13 1 0 3.239385 -0.328126 0.516902 14 1 0 3.182050 0.301760 -1.123171 15 8 0 -1.491138 -0.633735 -0.801163 16 8 0 -2.042664 0.634777 -1.137345 17 1 0 -1.251276 1.170889 -1.284665 18 8 0 0.505521 1.365446 -0.080192 19 8 0 -0.083899 2.204902 0.917433 20 1 0 0.679950 2.718137 1.200146 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7151301 1.3310152 0.9994309 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 508.5299105141 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 = 508.5184605840 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.81D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-15-p104.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.001099 0.000927 0.002405 Ang= -0.32 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 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) = -497.836622018 A.U. after 11 cycles NFock= 11 Conv=0.63D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7548, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000030697 -0.000012395 -0.000089655 2 6 -0.000047458 -0.000060676 0.000112486 3 1 -0.000025067 0.000042879 0.000034677 4 1 0.000076460 0.000011991 0.000004553 5 6 0.000104906 0.000123843 -0.000057865 6 1 0.000010056 -0.000077244 -0.000050947 7 6 -0.000033261 -0.000424094 0.000168734 8 1 -0.000032046 0.000085278 -0.000140977 9 6 -0.000059822 0.000112632 -0.000007003 10 1 0.000045582 0.000002070 0.000063148 11 6 0.000112548 -0.000079461 -0.000005716 12 1 -0.000035411 0.000093077 0.000006709 13 1 -0.000033542 -0.000032037 -0.000064366 14 1 -0.000027982 -0.000034252 0.000077049 15 8 -0.000187884 0.000327368 0.000001541 16 8 0.000392271 -0.000167000 -0.000036254 17 1 -0.000269926 -0.000105443 0.000076080 18 8 0.000162977 0.000144821 -0.000278802 19 8 0.000109108 0.000306564 0.000314809 20 1 -0.000230813 -0.000257921 -0.000128202 ------------------------------------------------------------------- Cartesian Forces: Max 0.000424094 RMS 0.000144955 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000362318 RMS 0.000083723 Search for a local minimum. Step number 10 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 DE= -4.19D-06 DEPred=-3.84D-06 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 4.78D-02 DXNew= 5.6873D-01 1.4339D-01 Trust test= 1.09D+00 RLast= 4.78D-02 DXMaxT set to 3.38D-01 ITU= 1 1 1 1 1 0 0 -1 1 0 Eigenvalues --- 0.00111 0.00403 0.00472 0.00623 0.00900 Eigenvalues --- 0.00967 0.01006 0.01370 0.02865 0.04309 Eigenvalues --- 0.04777 0.05249 0.05628 0.05700 0.05801 Eigenvalues --- 0.07142 0.07243 0.07753 0.08669 0.15731 Eigenvalues --- 0.15952 0.15990 0.16001 0.16006 0.16021 Eigenvalues --- 0.16083 0.16651 0.17245 0.17591 0.19178 Eigenvalues --- 0.20083 0.21641 0.21996 0.26013 0.28865 Eigenvalues --- 0.29165 0.30808 0.33294 0.33482 0.33731 Eigenvalues --- 0.33820 0.33949 0.34072 0.34170 0.34248 Eigenvalues --- 0.34337 0.34934 0.35643 0.36592 0.39014 Eigenvalues --- 0.40993 0.44284 0.52309 0.56942 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-1.07888474D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.06256 0.04738 -0.21740 -0.03643 0.14390 Iteration 1 RMS(Cart)= 0.00237649 RMS(Int)= 0.00000424 Iteration 2 RMS(Cart)= 0.00000432 RMS(Int)= 0.00000010 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06002 -0.00009 -0.00006 -0.00018 -0.00024 2.05978 R2 2.05970 -0.00006 -0.00007 -0.00008 -0.00015 2.05955 R3 2.05581 -0.00008 -0.00005 -0.00014 -0.00020 2.05561 R4 2.86600 0.00004 0.00013 -0.00005 0.00007 2.86608 R5 2.06181 -0.00008 -0.00007 -0.00012 -0.00020 2.06161 R6 2.89623 -0.00006 0.00001 -0.00037 -0.00036 2.89587 R7 2.68452 -0.00001 -0.00012 0.00005 -0.00007 2.68445 R8 2.07283 -0.00014 -0.00007 -0.00020 -0.00026 2.07256 R9 2.80098 -0.00007 0.00009 -0.00029 -0.00020 2.80078 R10 2.73692 0.00022 -0.00014 0.00063 0.00049 2.73741 R11 2.04384 -0.00007 -0.00006 -0.00014 -0.00020 2.04364 R12 2.79938 0.00001 -0.00001 0.00002 0.00001 2.79939 R13 2.06073 -0.00009 -0.00007 -0.00023 -0.00030 2.06043 R14 2.06341 -0.00008 -0.00006 -0.00008 -0.00014 2.06327 R15 2.07365 -0.00008 -0.00006 -0.00015 -0.00021 2.07343 R16 2.69000 -0.00030 -0.00029 -0.00032 -0.00062 2.68939 R17 1.82768 -0.00029 -0.00019 -0.00025 -0.00043 1.82725 R18 2.70393 0.00021 -0.00008 0.00052 0.00044 2.70437 R19 1.81925 -0.00036 -0.00019 -0.00037 -0.00056 1.81869 A1 1.88988 -0.00001 -0.00006 -0.00005 -0.00011 1.88977 A2 1.89797 -0.00001 -0.00005 0.00003 -0.00001 1.89796 A3 1.92251 0.00001 0.00009 -0.00010 -0.00001 1.92250 A4 1.89584 0.00000 -0.00004 0.00005 0.00001 1.89584 A5 1.93684 -0.00002 -0.00002 -0.00002 -0.00004 1.93680 A6 1.91998 0.00003 0.00008 0.00009 0.00017 1.92014 A7 1.92837 -0.00002 -0.00012 -0.00027 -0.00039 1.92797 A8 1.94899 -0.00006 0.00015 -0.00022 -0.00007 1.94892 A9 1.86067 0.00003 0.00028 -0.00001 0.00027 1.86094 A10 1.89987 0.00005 -0.00004 0.00020 0.00016 1.90003 A11 1.88939 -0.00004 -0.00023 0.00003 -0.00020 1.88919 A12 1.93566 0.00004 -0.00005 0.00028 0.00023 1.93589 A13 1.90417 0.00000 -0.00018 0.00025 0.00007 1.90424 A14 1.98726 0.00007 0.00020 0.00030 0.00050 1.98777 A15 1.93596 0.00003 0.00006 0.00002 0.00008 1.93604 A16 1.93114 -0.00002 -0.00003 -0.00013 -0.00016 1.93099 A17 1.86763 -0.00004 -0.00023 -0.00033 -0.00056 1.86708 A18 1.83340 -0.00004 0.00017 -0.00018 -0.00001 1.83339 A19 2.05647 0.00002 0.00008 0.00026 0.00034 2.05681 A20 2.11859 -0.00001 -0.00008 -0.00023 -0.00031 2.11827 A21 2.09099 -0.00001 0.00000 0.00021 0.00021 2.09120 A22 1.94632 0.00003 0.00011 0.00016 0.00027 1.94659 A23 1.94876 -0.00002 -0.00008 -0.00014 -0.00022 1.94854 A24 1.94098 -0.00001 0.00000 -0.00010 -0.00010 1.94088 A25 1.89562 0.00000 0.00001 0.00008 0.00009 1.89571 A26 1.86374 0.00000 0.00003 0.00021 0.00024 1.86398 A27 1.86439 0.00000 -0.00006 -0.00021 -0.00027 1.86412 A28 1.90999 0.00012 0.00006 0.00022 0.00028 1.91027 A29 1.78535 0.00012 0.00020 0.00042 0.00062 1.78597 A30 1.89566 -0.00018 0.00004 -0.00045 -0.00041 1.89525 A31 1.76264 -0.00012 0.00030 -0.00086 -0.00055 1.76209 D1 -1.13323 -0.00002 -0.00020 -0.00032 -0.00052 -1.13376 D2 0.98403 -0.00002 -0.00023 -0.00041 -0.00064 0.98339 D3 3.10072 0.00001 -0.00003 -0.00020 -0.00023 3.10049 D4 3.05725 -0.00001 -0.00017 -0.00019 -0.00035 3.05690 D5 -1.10867 -0.00001 -0.00020 -0.00027 -0.00047 -1.10913 D6 1.00802 0.00003 0.00000 -0.00006 -0.00006 1.00797 D7 0.95877 -0.00001 -0.00015 -0.00029 -0.00044 0.95833 D8 3.07604 -0.00001 -0.00019 -0.00037 -0.00056 3.07548 D9 -1.09046 0.00002 0.00002 -0.00017 -0.00015 -1.09061 D10 -1.05632 0.00000 0.00132 -0.00161 -0.00029 -1.05662 D11 1.11031 0.00002 0.00128 -0.00137 -0.00008 1.11023 D12 -3.10938 0.00004 0.00168 -0.00138 0.00030 -3.10908 D13 1.07738 -0.00004 0.00123 -0.00196 -0.00073 1.07666 D14 -3.03917 -0.00001 0.00120 -0.00172 -0.00052 -3.03968 D15 -0.97567 0.00000 0.00159 -0.00173 -0.00014 -0.97581 D16 -3.12892 -0.00002 0.00090 -0.00164 -0.00074 -3.12966 D17 -0.96229 0.00000 0.00087 -0.00139 -0.00052 -0.96281 D18 1.10121 0.00001 0.00126 -0.00141 -0.00015 1.10106 D19 2.70353 -0.00004 0.00021 -0.00139 -0.00117 2.70235 D20 0.62868 -0.00002 0.00032 -0.00107 -0.00075 0.62793 D21 -1.45450 -0.00008 0.00054 -0.00150 -0.00096 -1.45545 D22 0.45431 0.00002 -0.00069 -0.00185 -0.00254 0.45177 D23 -2.88561 0.00003 -0.00072 -0.00043 -0.00115 -2.88676 D24 2.60634 0.00005 -0.00081 -0.00139 -0.00220 2.60413 D25 -0.73359 0.00006 -0.00083 0.00003 -0.00080 -0.73439 D26 -1.66714 -0.00003 -0.00100 -0.00193 -0.00293 -1.67007 D27 1.27612 -0.00002 -0.00102 -0.00051 -0.00154 1.27458 D28 1.20874 -0.00002 -0.00031 0.00183 0.00152 1.21026 D29 -0.86647 -0.00001 0.00002 0.00171 0.00173 -0.86474 D30 -2.91981 0.00005 0.00008 0.00210 0.00217 -2.91764 D31 2.68839 0.00002 0.00097 0.00439 0.00536 2.69374 D32 0.56414 0.00001 0.00094 0.00427 0.00521 0.56934 D33 -1.51655 0.00003 0.00107 0.00470 0.00577 -1.51078 D34 -0.65539 0.00003 0.00095 0.00584 0.00679 -0.64860 D35 -2.77964 0.00002 0.00092 0.00572 0.00664 -2.77300 D36 1.42286 0.00005 0.00106 0.00615 0.00720 1.43006 D37 1.24040 -0.00009 -0.00268 -0.00062 -0.00330 1.23710 D38 1.93683 -0.00005 -0.00611 0.00122 -0.00489 1.93194 Item Value Threshold Converged? Maximum Force 0.000362 0.000450 YES RMS Force 0.000084 0.000300 YES Maximum Displacement 0.007377 0.001800 NO RMS Displacement 0.002376 0.001200 NO Predicted change in Energy=-1.436750D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.348978 -2.021130 2.012482 2 6 0 -0.825527 -2.017442 1.032198 3 1 0 -0.258462 -2.675520 0.374030 4 1 0 -1.834370 -2.411717 1.132460 5 6 0 -0.872374 -0.605919 0.479320 6 1 0 -1.512006 0.025072 1.098115 7 6 0 0.524165 0.021137 0.409954 8 1 0 0.948832 0.064365 1.420230 9 6 0 1.449048 -0.674252 -0.516152 10 1 0 1.018170 -1.227973 -1.339116 11 6 0 2.908486 -0.422610 -0.481651 12 1 0 3.470770 -1.275806 -0.862063 13 1 0 3.254902 -0.199738 0.529502 14 1 0 3.177601 0.438437 -1.106192 15 8 0 -1.453101 -0.695105 -0.814031 16 8 0 -2.056009 0.549582 -1.149658 17 1 0 -1.287883 1.120147 -1.288971 18 8 0 0.456117 1.383051 -0.078851 19 8 0 -0.170582 2.195143 0.919037 20 1 0 0.571848 2.734773 1.208566 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089986 0.000000 3 H 1.766619 1.089868 0.000000 4 H 1.770137 1.087782 1.768698 0.000000 5 C 2.151127 1.516663 2.161300 2.147774 0.000000 6 H 2.525004 2.155798 3.064126 2.458259 1.090957 7 C 2.738856 2.522828 2.808158 3.464604 1.532426 8 H 2.526730 2.762759 3.171602 3.736309 2.156706 9 C 3.382450 3.061901 2.777244 4.064177 2.526783 10 H 3.705591 3.105738 2.580707 3.955619 2.695889 11 C 4.403071 4.333368 3.979617 5.390415 3.905376 12 H 4.838284 4.753568 4.170647 5.780391 4.594666 13 H 4.301703 4.495181 4.300859 5.581854 4.147518 14 H 5.311531 5.160338 4.867680 6.185046 4.472899 15 O 3.311586 2.356052 2.600133 2.623156 1.420548 16 O 4.418331 3.586669 3.994257 3.745194 2.321583 17 H 4.652822 3.930148 4.269937 4.316948 2.505755 18 O 4.075574 3.800052 4.145808 4.594983 2.456104 19 O 4.359404 4.264696 4.901848 4.902744 2.920927 20 H 4.910480 4.956542 5.536888 5.681728 3.711846 6 7 8 9 10 6 H 0.000000 7 C 2.149319 0.000000 8 H 2.482141 1.096753 0.000000 9 C 3.444235 1.482109 2.131981 0.000000 10 H 3.729880 2.205349 3.047775 1.081449 0.000000 11 C 4.715594 2.583961 2.773903 1.481375 2.226466 12 H 5.510230 3.461585 3.655829 2.137494 2.499023 13 H 4.805962 2.742262 2.486183 2.140015 3.090626 14 H 5.198293 3.084406 3.389712 2.138719 2.737576 15 O 2.044120 2.433253 3.367194 2.917471 2.582023 16 O 2.371399 3.060873 3.983570 3.766235 3.556146 17 H 2.635830 2.716189 3.668424 3.362723 3.291513 18 O 2.665120 1.448575 2.056440 2.325863 2.953238 19 O 2.557478 2.338406 2.458556 3.593939 4.269673 20 H 3.420106 2.829112 2.705180 3.919896 4.732150 11 12 13 14 15 11 C 0.000000 12 H 1.090331 0.000000 13 H 1.091836 1.772279 0.000000 14 H 1.097213 1.756183 1.757480 0.000000 15 O 4.382712 4.958228 4.920951 4.776367 0.000000 16 O 5.102705 5.827525 5.620217 5.234971 1.423163 17 H 4.543277 5.344868 5.068119 4.520916 1.883615 18 O 3.071932 4.095250 3.272386 3.058463 2.916220 19 O 4.277291 5.336596 4.197754 4.289277 3.605817 20 H 4.276187 5.364327 4.033765 4.173872 4.467145 16 17 18 19 20 16 O 0.000000 17 H 0.966939 0.000000 18 O 2.855184 2.138936 0.000000 19 O 3.246876 2.698013 1.431093 0.000000 20 H 4.152338 3.507607 1.870291 0.962408 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 1 0 -0.431912 -1.996743 2.023371 2 6 0 -0.913067 -1.974936 1.045574 3 1 0 -0.378376 -2.658443 0.386230 4 1 0 -1.937406 -2.325139 1.152145 5 6 0 -0.902024 -0.564066 0.489167 6 1 0 -1.510590 0.095410 1.109591 7 6 0 0.519834 0.002077 0.410848 8 1 0 0.951335 0.029449 1.418779 9 6 0 1.408974 -0.734779 -0.518194 10 1 0 0.950280 -1.271443 -1.337416 11 6 0 2.878058 -0.546155 -0.491968 12 1 0 3.401048 -1.423713 -0.873014 13 1 0 3.239123 -0.335933 0.516766 14 1 0 3.180678 0.300965 -1.120208 15 8 0 -1.492923 -0.631326 -0.800899 16 8 0 -2.043447 0.637351 -1.136717 17 1 0 -1.252214 1.173953 -1.281557 18 8 0 0.507901 1.364454 -0.081245 19 8 0 -0.077930 2.205235 0.917713 20 1 0 0.688579 2.713091 1.201924 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7154709 1.3304862 0.9992277 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 508.5153668328 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 = 508.5039151421 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.81D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-15-p104.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000004 -0.000224 0.000832 Ang= -0.10 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 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) = -497.836624199 A.U. after 9 cycles NFock= 9 Conv=0.75D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7548, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000003319 -0.000006289 -0.000011342 2 6 -0.000022635 -0.000024592 0.000036415 3 1 -0.000002918 0.000005863 -0.000000439 4 1 0.000010911 0.000000429 0.000001224 5 6 0.000042022 0.000047294 -0.000022743 6 1 -0.000011009 -0.000006889 -0.000007263 7 6 0.000020357 -0.000285518 0.000055457 8 1 -0.000007276 0.000059044 -0.000051509 9 6 -0.000035149 0.000049267 0.000009486 10 1 0.000012574 -0.000006564 0.000005034 11 6 0.000036084 -0.000064196 -0.000008693 12 1 -0.000012324 0.000030872 -0.000011587 13 1 0.000000154 -0.000020060 0.000005120 14 1 -0.000005364 0.000020565 0.000030540 15 8 -0.000052523 0.000161279 -0.000010297 16 8 0.000101223 -0.000105681 0.000015681 17 1 -0.000036839 -0.000016204 0.000003934 18 8 0.000006289 0.000107716 -0.000123092 19 8 -0.000000900 0.000083677 0.000091737 20 1 -0.000045995 -0.000030014 -0.000007661 ------------------------------------------------------------------- Cartesian Forces: Max 0.000285518 RMS 0.000058980 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000171057 RMS 0.000032612 Search for a local minimum. Step number 11 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 DE= -2.18D-06 DEPred=-1.44D-06 R= 1.52D+00 TightC=F SS= 1.41D+00 RLast= 1.76D-02 DXNew= 5.6873D-01 5.2905D-02 Trust test= 1.52D+00 RLast= 1.76D-02 DXMaxT set to 3.38D-01 ITU= 1 1 1 1 1 1 0 0 -1 1 0 Eigenvalues --- 0.00108 0.00400 0.00485 0.00644 0.00728 Eigenvalues --- 0.00963 0.00972 0.01372 0.02908 0.04320 Eigenvalues --- 0.04805 0.05275 0.05622 0.05691 0.05733 Eigenvalues --- 0.07139 0.07226 0.07759 0.08694 0.15734 Eigenvalues --- 0.15953 0.15989 0.16001 0.16004 0.16021 Eigenvalues --- 0.16090 0.16623 0.17458 0.17623 0.19282 Eigenvalues --- 0.19864 0.21636 0.22525 0.25398 0.27882 Eigenvalues --- 0.29651 0.31114 0.33184 0.33326 0.33611 Eigenvalues --- 0.33765 0.33915 0.34012 0.34145 0.34243 Eigenvalues --- 0.34338 0.34704 0.35219 0.37036 0.38603 Eigenvalues --- 0.39846 0.43760 0.52326 0.57719 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-2.76594166D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.51946 -0.40929 -0.15209 -0.00744 0.04936 Iteration 1 RMS(Cart)= 0.00309647 RMS(Int)= 0.00001149 Iteration 2 RMS(Cart)= 0.00001188 RMS(Int)= 0.00000009 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05978 -0.00001 -0.00017 0.00004 -0.00013 2.05965 R2 2.05955 -0.00001 -0.00011 0.00001 -0.00009 2.05946 R3 2.05561 -0.00001 -0.00013 0.00000 -0.00013 2.05548 R4 2.86608 0.00003 0.00008 0.00004 0.00011 2.86619 R5 2.06161 0.00000 -0.00015 0.00005 -0.00010 2.06151 R6 2.89587 -0.00005 -0.00027 -0.00021 -0.00048 2.89539 R7 2.68445 -0.00001 -0.00012 0.00004 -0.00008 2.68437 R8 2.07256 -0.00005 -0.00017 -0.00009 -0.00026 2.07230 R9 2.80078 -0.00002 -0.00011 -0.00009 -0.00019 2.80059 R10 2.73741 0.00017 0.00027 0.00046 0.00074 2.73815 R11 2.04364 -0.00001 -0.00014 0.00000 -0.00013 2.04351 R12 2.79939 0.00001 0.00000 0.00002 0.00002 2.79941 R13 2.06043 -0.00003 -0.00020 -0.00008 -0.00028 2.06015 R14 2.06327 0.00000 -0.00011 0.00009 -0.00002 2.06325 R15 2.07343 0.00000 -0.00015 0.00004 -0.00011 2.07332 R16 2.68939 -0.00014 -0.00052 -0.00008 -0.00060 2.68879 R17 1.82725 -0.00004 -0.00033 0.00006 -0.00027 1.82698 R18 2.70437 0.00011 0.00023 0.00036 0.00058 2.70495 R19 1.81869 -0.00006 -0.00038 0.00003 -0.00036 1.81833 A1 1.88977 0.00000 -0.00008 -0.00001 -0.00010 1.88967 A2 1.89796 0.00000 -0.00002 0.00004 0.00002 1.89798 A3 1.92250 0.00000 0.00001 0.00000 0.00000 1.92250 A4 1.89584 0.00000 -0.00001 0.00002 0.00001 1.89586 A5 1.93680 -0.00001 -0.00004 -0.00002 -0.00005 1.93675 A6 1.92014 0.00001 0.00013 -0.00002 0.00011 1.92026 A7 1.92797 -0.00001 -0.00020 -0.00006 -0.00026 1.92772 A8 1.94892 0.00000 0.00006 -0.00002 0.00004 1.94896 A9 1.86094 0.00002 0.00025 0.00005 0.00031 1.86125 A10 1.90003 0.00001 0.00005 0.00004 0.00009 1.90013 A11 1.88919 0.00000 -0.00019 0.00000 -0.00019 1.88900 A12 1.93589 -0.00002 0.00002 -0.00002 0.00000 1.93588 A13 1.90424 0.00001 -0.00001 0.00018 0.00016 1.90440 A14 1.98777 0.00004 0.00033 0.00025 0.00058 1.98835 A15 1.93604 -0.00005 0.00001 -0.00041 -0.00040 1.93564 A16 1.93099 -0.00001 -0.00011 0.00031 0.00020 1.93119 A17 1.86708 -0.00001 -0.00030 -0.00041 -0.00072 1.86636 A18 1.83339 0.00002 0.00004 0.00004 0.00008 1.83347 A19 2.05681 0.00000 0.00021 0.00013 0.00034 2.05715 A20 2.11827 0.00000 -0.00018 -0.00015 -0.00033 2.11795 A21 2.09120 0.00000 0.00011 0.00008 0.00020 2.09139 A22 1.94659 0.00001 0.00018 0.00003 0.00021 1.94680 A23 1.94854 -0.00001 -0.00014 -0.00009 -0.00023 1.94831 A24 1.94088 0.00000 -0.00006 -0.00002 -0.00008 1.94079 A25 1.89571 0.00000 0.00005 0.00004 0.00009 1.89580 A26 1.86398 0.00000 0.00013 0.00020 0.00033 1.86432 A27 1.86412 0.00000 -0.00016 -0.00016 -0.00032 1.86380 A28 1.91027 0.00004 0.00001 0.00018 0.00020 1.91047 A29 1.78597 0.00002 0.00033 -0.00001 0.00031 1.78628 A30 1.89525 -0.00002 -0.00015 -0.00015 -0.00030 1.89496 A31 1.76209 0.00001 -0.00014 -0.00005 -0.00020 1.76190 D1 -1.13376 -0.00001 -0.00037 -0.00049 -0.00086 -1.13462 D2 0.98339 0.00000 -0.00041 -0.00048 -0.00089 0.98250 D3 3.10049 -0.00001 -0.00019 -0.00048 -0.00067 3.09982 D4 3.05690 0.00000 -0.00025 -0.00046 -0.00071 3.05620 D5 -1.10913 0.00000 -0.00028 -0.00045 -0.00074 -1.10987 D6 1.00797 0.00000 -0.00007 -0.00045 -0.00052 1.00745 D7 0.95833 0.00000 -0.00031 -0.00045 -0.00076 0.95757 D8 3.07548 0.00000 -0.00034 -0.00045 -0.00080 3.07468 D9 -1.09061 0.00000 -0.00012 -0.00045 -0.00058 -1.09118 D10 -1.05662 -0.00001 -0.00032 0.00043 0.00010 -1.05651 D11 1.11023 0.00002 -0.00024 0.00115 0.00091 1.11114 D12 -3.10908 0.00003 0.00005 0.00107 0.00112 -3.10796 D13 1.07666 -0.00002 -0.00050 0.00037 -0.00013 1.07653 D14 -3.03968 0.00001 -0.00042 0.00109 0.00067 -3.03901 D15 -0.97581 0.00002 -0.00013 0.00102 0.00088 -0.97492 D16 -3.12966 -0.00003 -0.00069 0.00039 -0.00030 -3.12996 D17 -0.96281 0.00000 -0.00060 0.00110 0.00050 -0.96231 D18 1.10106 0.00001 -0.00032 0.00103 0.00071 1.10177 D19 2.70235 0.00000 -0.00031 -0.00006 -0.00037 2.70199 D20 0.62793 0.00000 -0.00011 -0.00002 -0.00013 0.62780 D21 -1.45545 0.00001 -0.00007 -0.00006 -0.00012 -1.45558 D22 0.45177 0.00000 -0.00141 0.00035 -0.00106 0.45071 D23 -2.88676 0.00000 -0.00060 0.00075 0.00015 -2.88662 D24 2.60413 0.00004 -0.00126 0.00101 -0.00026 2.60388 D25 -0.73439 0.00004 -0.00046 0.00141 0.00095 -0.73345 D26 -1.67007 0.00003 -0.00165 0.00069 -0.00096 -1.67103 D27 1.27458 0.00003 -0.00084 0.00109 0.00025 1.27483 D28 1.21026 -0.00002 0.00067 -0.00156 -0.00089 1.20938 D29 -0.86474 0.00000 0.00087 -0.00129 -0.00042 -0.86516 D30 -2.91764 0.00001 0.00111 -0.00147 -0.00036 -2.91800 D31 2.69374 0.00002 0.00311 0.00486 0.00797 2.70171 D32 0.56934 0.00002 0.00301 0.00485 0.00787 0.57721 D33 -1.51078 0.00003 0.00335 0.00512 0.00848 -1.50231 D34 -0.64860 0.00002 0.00394 0.00528 0.00921 -0.63939 D35 -2.77300 0.00002 0.00384 0.00527 0.00911 -2.76389 D36 1.43006 0.00003 0.00418 0.00554 0.00972 1.43978 D37 1.23710 0.00000 -0.00271 0.00053 -0.00218 1.23492 D38 1.93194 0.00000 -0.00128 0.00052 -0.00076 1.93118 Item Value Threshold Converged? Maximum Force 0.000171 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.014989 0.001800 NO RMS Displacement 0.003096 0.001200 NO Predicted change in Energy=-9.698301D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.348698 -2.019718 2.013233 2 6 0 -0.825895 -2.016738 1.033336 3 1 0 -0.259630 -2.675799 0.375547 4 1 0 -1.834828 -2.410322 1.134662 5 6 0 -0.872144 -0.605714 0.478970 6 1 0 -1.511624 0.025912 1.097183 7 6 0 0.524380 0.020700 0.409135 8 1 0 0.949076 0.064807 1.419210 9 6 0 1.449328 -0.674618 -0.516796 10 1 0 1.018880 -1.229281 -1.339259 11 6 0 2.908716 -0.422705 -0.481679 12 1 0 3.471077 -1.272411 -0.869300 13 1 0 3.255756 -0.207670 0.530945 14 1 0 3.176752 0.443656 -1.099191 15 8 0 -1.452943 -0.695554 -0.814259 16 8 0 -2.055515 0.548689 -1.150795 17 1 0 -1.287624 1.119695 -1.288600 18 8 0 0.456096 1.382952 -0.079852 19 8 0 -0.171380 2.194715 0.918256 20 1 0 0.570865 2.733897 1.208464 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089919 0.000000 3 H 1.766463 1.089818 0.000000 4 H 1.770039 1.087713 1.768610 0.000000 5 C 2.151131 1.516723 2.161278 2.147859 0.000000 6 H 2.525103 2.155626 3.063902 2.457865 1.090906 7 C 2.738376 2.522702 2.808364 3.464408 1.532173 8 H 2.526326 2.762653 3.171927 3.735953 2.156500 9 C 3.382786 3.062815 2.778766 4.065177 2.526961 10 H 3.705977 3.106846 2.582163 3.957119 2.696436 11 C 4.402929 4.333997 3.981166 5.391139 3.905284 12 H 4.843361 4.757942 4.175801 5.784750 4.596291 13 H 4.297997 4.492771 4.298109 5.579443 4.147373 14 H 5.308879 5.159689 4.869761 6.184757 4.470496 15 O 3.311719 2.356337 2.600194 2.623844 1.420507 16 O 4.418259 3.586616 3.994027 3.745365 2.321454 17 H 4.651838 3.929605 4.269887 4.316555 2.504788 18 O 4.075151 3.800077 4.146458 4.594812 2.455870 19 O 4.357965 4.263563 4.901452 4.901046 2.920008 20 H 4.908167 4.954810 5.536089 5.679418 3.710450 6 7 8 9 10 6 H 0.000000 7 C 2.149128 0.000000 8 H 2.481987 1.096615 0.000000 9 C 3.444258 1.482007 2.131929 0.000000 10 H 3.730311 2.205417 3.047735 1.081380 0.000000 11 C 4.715238 2.583643 2.773308 1.481387 2.226542 12 H 5.511807 3.462594 3.658678 2.137542 2.497197 13 H 4.806568 2.743611 2.486771 2.139856 3.089492 14 H 5.194174 3.080424 3.383550 2.138624 2.740942 15 O 2.043911 2.433006 3.366931 2.917550 2.582711 16 O 2.371185 3.060721 3.983294 3.765948 3.556488 17 H 2.634103 2.715410 3.667131 3.362461 3.292448 18 O 2.664375 1.448965 2.056142 2.326161 2.954081 19 O 2.555773 2.338723 2.458227 3.594321 4.270462 20 H 3.417942 2.828873 2.703978 3.919974 4.732694 11 12 13 14 15 11 C 0.000000 12 H 1.090184 0.000000 13 H 1.091826 1.772208 0.000000 14 H 1.097154 1.756236 1.757217 0.000000 15 O 4.382821 4.958000 4.921325 4.776302 0.000000 16 O 5.102442 5.825708 5.622271 5.233576 1.422846 17 H 4.543059 5.342585 5.070990 4.519243 1.883469 18 O 3.072004 4.094422 3.277384 3.053407 2.916157 19 O 4.277581 5.337023 4.203180 4.283257 3.605228 20 H 4.276244 5.364591 4.039862 4.166668 4.466357 16 17 18 19 20 16 O 0.000000 17 H 0.966796 0.000000 18 O 2.855014 2.137975 0.000000 19 O 3.246589 2.696643 1.431400 0.000000 20 H 4.152001 3.506417 1.870289 0.962219 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 1 0 -0.431518 -1.996066 2.023588 2 6 0 -0.913246 -1.974599 1.046142 3 1 0 -0.379226 -2.658703 0.386955 4 1 0 -1.937601 -2.324294 1.153520 5 6 0 -0.901775 -0.564023 0.488833 6 1 0 -1.510325 0.095735 1.108882 7 6 0 0.519967 0.001712 0.410435 8 1 0 0.951421 0.029603 1.418222 9 6 0 1.409380 -0.734563 -0.518644 10 1 0 0.951242 -1.271908 -1.337637 11 6 0 2.878399 -0.545468 -0.491565 12 1 0 3.401743 -1.419323 -0.880138 13 1 0 3.239620 -0.343468 0.518781 14 1 0 3.180154 0.307326 -1.112398 15 8 0 -1.492625 -0.631479 -0.801201 16 8 0 -2.042981 0.636799 -1.137459 17 1 0 -1.252016 1.174027 -1.280483 18 8 0 0.507671 1.364640 -0.081272 19 8 0 -0.079175 2.204627 0.918197 20 1 0 0.687031 2.712034 1.203383 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7156421 1.3303039 0.9994029 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 508.5273622330 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 = 508.5159104042 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.80D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-15-p104.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000075 0.000091 -0.000103 Ang= -0.02 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 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) = -497.836625558 A.U. after 9 cycles NFock= 9 Conv=0.56D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7548, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000015684 0.000001833 0.000030571 2 6 -0.000001346 0.000012749 -0.000031056 3 1 0.000014000 -0.000017913 -0.000026362 4 1 -0.000030556 -0.000009957 -0.000001604 5 6 -0.000035451 -0.000046210 0.000009350 6 1 -0.000006912 0.000027640 0.000021423 7 6 0.000027166 -0.000030670 0.000009877 8 1 0.000029773 0.000006887 0.000025369 9 6 -0.000001035 0.000014275 0.000030456 10 1 -0.000025483 -0.000004754 -0.000022107 11 6 -0.000016528 -0.000050761 -0.000001591 12 1 0.000005784 -0.000010830 -0.000023379 13 1 0.000022987 -0.000011054 0.000042816 14 1 0.000008243 0.000052279 0.000001510 15 8 0.000038555 -0.000038638 -0.000011741 16 8 -0.000111708 -0.000023641 0.000022051 17 1 0.000096209 0.000058407 -0.000036147 18 8 -0.000082670 0.000094636 0.000004403 19 8 -0.000041378 -0.000110460 -0.000094669 20 1 0.000094666 0.000086180 0.000050831 ------------------------------------------------------------------- Cartesian Forces: Max 0.000111708 RMS 0.000043218 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000135652 RMS 0.000029344 Search for a local minimum. Step number 12 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 DE= -1.36D-06 DEPred=-9.70D-07 R= 1.40D+00 TightC=F SS= 1.41D+00 RLast= 2.20D-02 DXNew= 5.6873D-01 6.5903D-02 Trust test= 1.40D+00 RLast= 2.20D-02 DXMaxT set to 3.38D-01 ITU= 1 1 1 1 1 1 1 0 0 -1 1 0 Eigenvalues --- 0.00083 0.00360 0.00438 0.00498 0.00648 Eigenvalues --- 0.00961 0.00971 0.01397 0.02977 0.04324 Eigenvalues --- 0.04725 0.05272 0.05628 0.05707 0.06095 Eigenvalues --- 0.07141 0.07223 0.07842 0.08742 0.15786 Eigenvalues --- 0.15966 0.15989 0.16000 0.16004 0.16038 Eigenvalues --- 0.16107 0.16662 0.17427 0.17682 0.19267 Eigenvalues --- 0.20344 0.21677 0.22226 0.25974 0.28655 Eigenvalues --- 0.29614 0.31118 0.33193 0.33392 0.33682 Eigenvalues --- 0.33814 0.33905 0.34039 0.34190 0.34255 Eigenvalues --- 0.34345 0.34902 0.35279 0.37538 0.38487 Eigenvalues --- 0.40335 0.45105 0.52384 0.70121 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-1.77658605D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.58255 -0.49876 -0.12154 0.01904 0.01871 Iteration 1 RMS(Cart)= 0.00427141 RMS(Int)= 0.00002249 Iteration 2 RMS(Cart)= 0.00002336 RMS(Int)= 0.00000008 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05965 0.00004 -0.00009 0.00003 -0.00006 2.05959 R2 2.05946 0.00003 -0.00006 0.00003 -0.00003 2.05943 R3 2.05548 0.00003 -0.00009 0.00003 -0.00006 2.05542 R4 2.86619 0.00000 0.00007 0.00008 0.00015 2.86634 R5 2.06151 0.00003 -0.00007 -0.00001 -0.00008 2.06144 R6 2.89539 0.00003 -0.00030 0.00001 -0.00029 2.89509 R7 2.68437 0.00002 -0.00004 -0.00001 -0.00005 2.68432 R8 2.07230 0.00003 -0.00019 0.00001 -0.00017 2.07213 R9 2.80059 -0.00001 -0.00015 -0.00008 -0.00022 2.80036 R10 2.73815 0.00009 0.00052 0.00033 0.00085 2.73900 R11 2.04351 0.00003 -0.00008 0.00000 -0.00008 2.04343 R12 2.79941 0.00002 0.00002 0.00004 0.00005 2.79947 R13 2.06015 0.00002 -0.00017 -0.00007 -0.00024 2.05990 R14 2.06325 0.00004 -0.00003 0.00011 0.00008 2.06333 R15 2.07332 0.00004 -0.00008 0.00006 -0.00002 2.07330 R16 2.68879 0.00004 -0.00041 -0.00001 -0.00042 2.68837 R17 1.82698 0.00011 -0.00018 0.00004 -0.00014 1.82684 R18 2.70495 -0.00007 0.00039 -0.00001 0.00038 2.70533 R19 1.81833 0.00014 -0.00025 0.00007 -0.00018 1.81815 A1 1.88967 0.00000 -0.00006 0.00000 -0.00007 1.88961 A2 1.89798 0.00000 0.00002 0.00000 0.00002 1.89800 A3 1.92250 0.00000 0.00000 0.00001 0.00001 1.92251 A4 1.89586 0.00000 0.00002 -0.00002 0.00000 1.89586 A5 1.93675 0.00000 -0.00005 -0.00005 -0.00010 1.93665 A6 1.92026 0.00000 0.00009 0.00005 0.00014 1.92039 A7 1.92772 0.00001 -0.00017 0.00010 -0.00008 1.92764 A8 1.94896 0.00001 -0.00001 0.00008 0.00007 1.94903 A9 1.86125 -0.00002 0.00018 -0.00004 0.00014 1.86138 A10 1.90013 -0.00001 0.00008 -0.00002 0.00006 1.90018 A11 1.88900 0.00002 -0.00011 0.00000 -0.00011 1.88889 A12 1.93588 -0.00001 0.00003 -0.00011 -0.00009 1.93580 A13 1.90440 0.00002 0.00014 0.00014 0.00028 1.90468 A14 1.98835 -0.00003 0.00036 -0.00008 0.00028 1.98863 A15 1.93564 0.00000 -0.00025 0.00003 -0.00022 1.93542 A16 1.93119 0.00000 0.00012 -0.00003 0.00009 1.93128 A17 1.86636 0.00001 -0.00046 0.00004 -0.00041 1.86594 A18 1.83347 0.00000 0.00002 -0.00011 -0.00009 1.83338 A19 2.05715 -0.00003 0.00017 -0.00006 0.00012 2.05727 A20 2.11795 0.00002 -0.00014 -0.00012 -0.00026 2.11768 A21 2.09139 0.00001 0.00010 0.00020 0.00030 2.09169 A22 1.94680 -0.00001 0.00013 0.00008 0.00021 1.94702 A23 1.94831 0.00001 -0.00013 -0.00008 -0.00021 1.94811 A24 1.94079 0.00000 -0.00006 -0.00002 -0.00008 1.94071 A25 1.89580 0.00000 0.00005 0.00002 0.00007 1.89587 A26 1.86432 0.00001 0.00017 0.00024 0.00041 1.86472 A27 1.86380 -0.00001 -0.00017 -0.00023 -0.00040 1.86340 A28 1.91047 0.00002 0.00016 -0.00002 0.00014 1.91061 A29 1.78628 -0.00001 0.00025 0.00004 0.00029 1.78657 A30 1.89496 0.00004 -0.00023 0.00002 -0.00021 1.89474 A31 1.76190 0.00003 -0.00020 0.00012 -0.00008 1.76181 D1 -1.13462 0.00000 -0.00059 -0.00019 -0.00078 -1.13539 D2 0.98250 0.00000 -0.00062 -0.00009 -0.00071 0.98179 D3 3.09982 -0.00001 -0.00047 -0.00021 -0.00068 3.09914 D4 3.05620 0.00000 -0.00048 -0.00016 -0.00064 3.05556 D5 -1.10987 0.00000 -0.00050 -0.00006 -0.00057 -1.11044 D6 1.00745 -0.00001 -0.00036 -0.00018 -0.00054 1.00691 D7 0.95757 0.00000 -0.00052 -0.00014 -0.00066 0.95691 D8 3.07468 0.00000 -0.00055 -0.00005 -0.00059 3.07409 D9 -1.09118 -0.00001 -0.00040 -0.00016 -0.00056 -1.09175 D10 -1.05651 0.00000 -0.00007 -0.00036 -0.00042 -1.05694 D11 1.11114 0.00000 0.00046 -0.00034 0.00012 1.11126 D12 -3.10796 -0.00002 0.00056 -0.00052 0.00004 -3.10792 D13 1.07653 0.00001 -0.00024 -0.00020 -0.00043 1.07609 D14 -3.03901 0.00001 0.00029 -0.00018 0.00011 -3.03890 D15 -0.97492 -0.00001 0.00038 -0.00035 0.00003 -0.97489 D16 -3.12996 0.00002 -0.00031 -0.00028 -0.00059 -3.13055 D17 -0.96231 0.00002 0.00022 -0.00026 -0.00004 -0.96235 D18 1.10177 0.00000 0.00031 -0.00044 -0.00012 1.10165 D19 2.70199 0.00001 -0.00040 0.00015 -0.00025 2.70174 D20 0.62780 0.00000 -0.00024 0.00007 -0.00017 0.62763 D21 -1.45558 0.00001 -0.00028 0.00016 -0.00012 -1.45570 D22 0.45071 0.00002 0.00005 0.00088 0.00093 0.45164 D23 -2.88662 0.00002 0.00086 0.00103 0.00188 -2.88473 D24 2.60388 0.00002 0.00060 0.00099 0.00159 2.60546 D25 -0.73345 0.00002 0.00140 0.00114 0.00254 -0.73091 D26 -1.67103 0.00003 0.00013 0.00097 0.00110 -1.66993 D27 1.27483 0.00003 0.00094 0.00111 0.00205 1.27688 D28 1.20938 0.00003 -0.00039 0.00160 0.00122 1.21059 D29 -0.86516 0.00001 -0.00014 0.00139 0.00125 -0.86391 D30 -2.91800 0.00000 -0.00007 0.00145 0.00138 -2.91662 D31 2.70171 0.00002 0.00435 0.00635 0.01070 2.71241 D32 0.57721 0.00002 0.00428 0.00632 0.01060 0.58781 D33 -1.50231 0.00003 0.00462 0.00668 0.01130 -1.49101 D34 -0.63939 0.00002 0.00518 0.00647 0.01165 -0.62774 D35 -2.76389 0.00002 0.00511 0.00644 0.01155 -2.75234 D36 1.43978 0.00002 0.00545 0.00680 0.01225 1.45203 D37 1.23492 0.00004 -0.00130 0.00074 -0.00056 1.23436 D38 1.93118 0.00001 -0.00102 0.00019 -0.00083 1.93035 Item Value Threshold Converged? Maximum Force 0.000136 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.022961 0.001800 NO RMS Displacement 0.004272 0.001200 NO Predicted change in Energy=-8.126189D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.347477 -2.018710 2.013706 2 6 0 -0.825527 -2.016375 1.034257 3 1 0 -0.259798 -2.675864 0.376463 4 1 0 -1.834328 -2.409916 1.136704 5 6 0 -0.872093 -0.605679 0.478873 6 1 0 -1.511565 0.026194 1.096773 7 6 0 0.524146 0.020901 0.408239 8 1 0 0.949135 0.066341 1.418032 9 6 0 1.449174 -0.674471 -0.517382 10 1 0 1.019010 -1.229020 -1.340011 11 6 0 2.908706 -0.423446 -0.480720 12 1 0 3.470569 -1.268722 -0.878259 13 1 0 3.256492 -0.219820 0.534048 14 1 0 3.176334 0.450069 -1.088234 15 8 0 -1.453179 -0.696313 -0.814142 16 8 0 -2.056167 0.547322 -1.151250 17 1 0 -1.288742 1.118818 -1.289097 18 8 0 0.455121 1.383203 -0.081834 19 8 0 -0.170981 2.195600 0.916908 20 1 0 0.571815 2.734381 1.206136 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089889 0.000000 3 H 1.766381 1.089801 0.000000 4 H 1.770001 1.087681 1.768570 0.000000 5 C 2.151184 1.516800 2.161263 2.148001 0.000000 6 H 2.525371 2.155608 3.063802 2.457723 1.090866 7 C 2.738113 2.522699 2.808579 3.464380 1.532017 8 H 2.526552 2.763045 3.172708 3.736129 2.156503 9 C 3.382505 3.063096 2.779410 4.065607 2.526962 10 H 3.706523 3.107956 2.583601 3.958557 2.696880 11 C 4.401109 4.333252 3.980901 5.390594 3.904930 12 H 4.848032 4.761632 4.179714 5.788292 4.597842 13 H 4.291151 4.487839 4.292001 5.574599 4.146944 14 H 5.304163 5.157829 4.870708 6.183575 4.467683 15 O 3.311803 2.356500 2.600062 2.624407 1.420479 16 O 4.418267 3.586566 3.993717 3.745557 2.321366 17 H 4.651728 3.929628 4.269945 4.316728 2.504636 18 O 4.075348 3.800375 4.146947 4.595015 2.455920 19 O 4.358271 4.264146 4.902155 4.901613 2.920719 20 H 4.908068 4.954976 5.536306 5.679624 3.710766 6 7 8 9 10 6 H 0.000000 7 C 2.149006 0.000000 8 H 2.481907 1.096524 0.000000 9 C 3.444184 1.481888 2.131823 0.000000 10 H 3.730588 2.205350 3.047892 1.081335 0.000000 11 C 4.714813 2.583373 2.772197 1.481415 2.226720 12 H 5.513548 3.464045 3.662373 2.137616 2.494981 13 H 4.807447 2.745812 2.487411 2.139768 3.088187 14 H 5.189443 3.075340 3.374764 2.138584 2.745319 15 O 2.043776 2.432781 3.366802 2.917567 2.583028 16 O 2.371027 3.060579 3.983013 3.765898 3.556366 17 H 2.633601 2.715315 3.666654 3.362680 3.292515 18 O 2.664290 1.449415 2.056155 2.326342 2.953759 19 O 2.556529 2.339073 2.457545 3.594356 4.270572 20 H 3.418583 2.828761 2.702906 3.919252 4.731954 11 12 13 14 15 11 C 0.000000 12 H 1.090054 0.000000 13 H 1.091866 1.772184 0.000000 14 H 1.097144 1.756390 1.756979 0.000000 15 O 4.383112 4.957323 4.921956 4.777207 0.000000 16 O 5.103133 5.823860 5.626107 5.233784 1.422626 17 H 4.544296 5.340428 5.076905 4.519345 1.883433 18 O 3.072975 4.093889 3.285829 3.047718 2.915865 19 O 4.277527 5.337137 4.210511 4.274575 3.606068 20 H 4.275326 5.363983 4.048023 4.155206 4.466742 16 17 18 19 20 16 O 0.000000 17 H 0.966722 0.000000 18 O 2.854630 2.137391 0.000000 19 O 3.247772 2.697278 1.431599 0.000000 20 H 4.152925 3.506837 1.870338 0.962124 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 1 0 -0.429668 -1.996214 2.023300 2 6 0 -0.912535 -1.974742 1.046449 3 1 0 -0.379282 -2.658882 0.386708 4 1 0 -1.936740 -2.324411 1.155012 5 6 0 -0.901477 -0.564148 0.488968 6 1 0 -1.509809 0.095515 1.109263 7 6 0 0.519992 0.001737 0.409732 8 1 0 0.952066 0.030320 1.417134 9 6 0 1.409198 -0.734082 -0.519717 10 1 0 0.951100 -1.270811 -1.339078 11 6 0 2.878348 -0.545971 -0.491373 12 1 0 3.401180 -1.415187 -0.890533 13 1 0 3.240116 -0.356023 0.521156 14 1 0 3.179934 0.314359 -1.101786 15 8 0 -1.492995 -0.631580 -0.800730 16 8 0 -2.043820 0.636337 -1.136648 17 1 0 -1.253311 1.174121 -1.279601 18 8 0 0.506889 1.365041 -0.082236 19 8 0 -0.078241 2.205033 0.918519 20 1 0 0.688596 2.711804 1.202823 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7154841 1.3302873 0.9992683 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 508.5155573652 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 = 508.5041052968 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.80D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-15-p104.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000078 -0.000157 -0.000017 Ang= -0.02 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 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) = -497.836626838 A.U. after 9 cycles NFock= 9 Conv=0.41D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7548, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000020111 0.000007376 0.000051236 2 6 0.000022681 0.000048967 -0.000072911 3 1 0.000019996 -0.000026594 -0.000036066 4 1 -0.000051804 -0.000007397 -0.000005065 5 6 -0.000080782 -0.000088095 0.000028235 6 1 -0.000014036 0.000051230 0.000046197 7 6 0.000059580 0.000188858 -0.000050069 8 1 0.000035899 -0.000013863 0.000063268 9 6 0.000044357 -0.000041320 0.000021052 10 1 -0.000042210 -0.000002210 -0.000042264 11 6 -0.000056525 -0.000033069 -0.000004326 12 1 0.000013648 -0.000032081 -0.000025373 13 1 0.000034951 -0.000008001 0.000061678 14 1 0.000014302 0.000063490 -0.000014091 15 8 0.000094152 -0.000163874 -0.000014383 16 8 -0.000252410 0.000042381 0.000014713 17 1 0.000174197 0.000085820 -0.000042807 18 8 -0.000127644 0.000016078 0.000167445 19 8 -0.000076349 -0.000230076 -0.000222991 20 1 0.000167886 0.000142381 0.000076522 ------------------------------------------------------------------- Cartesian Forces: Max 0.000252410 RMS 0.000087149 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000231298 RMS 0.000051152 Search for a local minimum. Step number 13 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 DE= -1.28D-06 DEPred=-8.13D-07 R= 1.57D+00 TightC=F SS= 1.41D+00 RLast= 2.84D-02 DXNew= 5.6873D-01 8.5134D-02 Trust test= 1.57D+00 RLast= 2.84D-02 DXMaxT set to 3.38D-01 ITU= 1 1 1 1 1 1 1 1 0 0 -1 1 0 Eigenvalues --- 0.00059 0.00227 0.00411 0.00507 0.00649 Eigenvalues --- 0.00973 0.01011 0.01402 0.02895 0.04324 Eigenvalues --- 0.04779 0.05275 0.05633 0.05706 0.06059 Eigenvalues --- 0.07145 0.07226 0.07815 0.08833 0.15766 Eigenvalues --- 0.15977 0.15987 0.16002 0.16011 0.16037 Eigenvalues --- 0.16104 0.16689 0.17532 0.17734 0.19325 Eigenvalues --- 0.20298 0.21633 0.22260 0.26393 0.29638 Eigenvalues --- 0.29681 0.31155 0.33284 0.33551 0.33793 Eigenvalues --- 0.33818 0.33921 0.34084 0.34206 0.34274 Eigenvalues --- 0.34353 0.35034 0.36191 0.36953 0.39474 Eigenvalues --- 0.41926 0.46484 0.52440 0.82583 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-3.34296377D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.25527 -0.90829 -0.83089 0.37974 0.10417 Iteration 1 RMS(Cart)= 0.00848584 RMS(Int)= 0.00008422 Iteration 2 RMS(Cart)= 0.00008825 RMS(Int)= 0.00000010 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05959 0.00006 0.00002 -0.00002 0.00001 2.05960 R2 2.05943 0.00005 0.00002 0.00000 0.00003 2.05945 R3 2.05542 0.00005 -0.00001 0.00001 0.00000 2.05541 R4 2.86634 -0.00004 0.00017 -0.00008 0.00009 2.86643 R5 2.06144 0.00006 0.00000 0.00003 0.00002 2.06146 R6 2.89509 0.00008 -0.00031 0.00020 -0.00011 2.89498 R7 2.68432 0.00004 -0.00001 0.00000 -0.00001 2.68431 R8 2.07213 0.00007 -0.00018 0.00003 -0.00016 2.07197 R9 2.80036 0.00003 -0.00028 0.00014 -0.00014 2.80022 R10 2.73900 -0.00007 0.00115 -0.00020 0.00095 2.73994 R11 2.04343 0.00005 -0.00003 0.00000 -0.00003 2.04340 R12 2.79947 0.00000 0.00008 0.00000 0.00008 2.79955 R13 2.05990 0.00004 -0.00022 -0.00010 -0.00031 2.05959 R14 2.06333 0.00007 0.00016 0.00009 0.00025 2.06358 R15 2.07330 0.00006 0.00007 0.00003 0.00010 2.07340 R16 2.68837 0.00015 -0.00038 0.00002 -0.00035 2.68802 R17 1.82684 0.00019 -0.00001 0.00001 0.00000 1.82684 R18 2.70533 -0.00019 0.00048 -0.00042 0.00007 2.70540 R19 1.81815 0.00023 -0.00003 0.00002 -0.00001 1.81814 A1 1.88961 0.00001 -0.00005 0.00003 -0.00003 1.88958 A2 1.89800 0.00001 0.00005 -0.00001 0.00004 1.89804 A3 1.92251 -0.00001 0.00001 0.00002 0.00003 1.92254 A4 1.89586 0.00001 0.00002 0.00001 0.00003 1.89589 A5 1.93665 0.00000 -0.00014 -0.00003 -0.00017 1.93648 A6 1.92039 -0.00002 0.00012 -0.00002 0.00010 1.92049 A7 1.92764 0.00002 0.00001 -0.00001 -0.00001 1.92763 A8 1.94903 0.00000 0.00006 -0.00008 -0.00002 1.94902 A9 1.86138 -0.00004 0.00007 -0.00007 0.00001 1.86139 A10 1.90018 -0.00002 0.00006 0.00001 0.00007 1.90025 A11 1.88889 0.00002 -0.00005 0.00006 0.00001 1.88891 A12 1.93580 0.00001 -0.00016 0.00010 -0.00007 1.93573 A13 1.90468 0.00001 0.00045 -0.00010 0.00035 1.90503 A14 1.98863 -0.00005 0.00026 -0.00008 0.00018 1.98881 A15 1.93542 -0.00001 -0.00047 -0.00002 -0.00048 1.93493 A16 1.93128 0.00001 0.00030 -0.00002 0.00027 1.93156 A17 1.86594 0.00002 -0.00049 0.00013 -0.00036 1.86558 A18 1.83338 0.00002 -0.00013 0.00011 -0.00002 1.83336 A19 2.05727 -0.00004 0.00001 -0.00017 -0.00015 2.05711 A20 2.11768 0.00003 -0.00017 -0.00011 -0.00028 2.11741 A21 2.09169 0.00002 0.00030 0.00021 0.00051 2.09220 A22 1.94702 -0.00002 0.00017 0.00012 0.00029 1.94731 A23 1.94811 0.00002 -0.00018 -0.00006 -0.00024 1.94786 A24 1.94071 0.00000 -0.00008 -0.00002 -0.00010 1.94061 A25 1.89587 -0.00001 0.00007 -0.00004 0.00004 1.89591 A26 1.86472 0.00001 0.00044 0.00023 0.00067 1.86539 A27 1.86340 -0.00001 -0.00042 -0.00023 -0.00065 1.86275 A28 1.91061 0.00000 0.00020 -0.00005 0.00015 1.91076 A29 1.78657 -0.00006 0.00017 -0.00010 0.00007 1.78664 A30 1.89474 0.00007 -0.00022 0.00013 -0.00009 1.89465 A31 1.76181 0.00003 -0.00001 -0.00004 -0.00005 1.76177 D1 -1.13539 0.00001 -0.00106 0.00007 -0.00100 -1.13639 D2 0.98179 0.00000 -0.00094 0.00002 -0.00092 0.98087 D3 3.09914 0.00000 -0.00106 0.00004 -0.00101 3.09813 D4 3.05556 0.00000 -0.00091 0.00004 -0.00087 3.05469 D5 -1.11044 0.00000 -0.00078 -0.00001 -0.00079 -1.11123 D6 1.00691 -0.00001 -0.00090 0.00002 -0.00089 1.00602 D7 0.95691 0.00001 -0.00092 0.00006 -0.00086 0.95604 D8 3.07409 0.00000 -0.00080 0.00001 -0.00079 3.07330 D9 -1.09175 -0.00001 -0.00091 0.00004 -0.00088 -1.09263 D10 -1.05694 -0.00001 -0.00021 -0.00006 -0.00027 -1.05721 D11 1.11126 -0.00001 0.00071 -0.00022 0.00049 1.11175 D12 -3.10792 -0.00003 0.00039 -0.00015 0.00025 -3.10768 D13 1.07609 0.00001 -0.00012 -0.00012 -0.00024 1.07585 D14 -3.03890 0.00000 0.00081 -0.00029 0.00052 -3.03838 D15 -0.97489 -0.00001 0.00049 -0.00021 0.00028 -0.97462 D16 -3.13055 0.00003 -0.00023 0.00001 -0.00022 -3.13077 D17 -0.96235 0.00002 0.00069 -0.00015 0.00054 -0.96181 D18 1.10165 0.00001 0.00037 -0.00008 0.00030 1.10195 D19 2.70174 0.00002 -0.00019 -0.00039 -0.00059 2.70115 D20 0.62763 0.00000 -0.00022 -0.00037 -0.00059 0.62704 D21 -1.45570 0.00000 -0.00017 -0.00047 -0.00064 -1.45634 D22 0.45164 0.00002 0.00345 0.00170 0.00515 0.45679 D23 -2.88473 0.00001 0.00432 0.00134 0.00566 -2.87907 D24 2.60546 0.00001 0.00447 0.00149 0.00596 2.61143 D25 -0.73091 0.00000 0.00534 0.00114 0.00648 -0.72443 D26 -1.66993 0.00005 0.00396 0.00169 0.00566 -1.66427 D27 1.27688 0.00004 0.00484 0.00133 0.00617 1.28305 D28 1.21059 0.00002 0.00060 -0.00074 -0.00014 1.21045 D29 -0.86391 0.00000 0.00061 -0.00069 -0.00007 -0.86399 D30 -2.91662 -0.00004 0.00056 -0.00077 -0.00021 -2.91683 D31 2.71241 0.00002 0.01234 0.00675 0.01909 2.73151 D32 0.58781 0.00003 0.01226 0.00676 0.01901 0.60682 D33 -1.49101 0.00002 0.01296 0.00711 0.02007 -1.47094 D34 -0.62774 0.00001 0.01320 0.00635 0.01954 -0.60820 D35 -2.75234 0.00001 0.01311 0.00635 0.01946 -2.73288 D36 1.45203 0.00001 0.01382 0.00670 0.02051 1.47254 D37 1.23436 0.00004 0.00067 0.00032 0.00099 1.23536 D38 1.93035 0.00002 0.00037 -0.00073 -0.00036 1.92999 Item Value Threshold Converged? Maximum Force 0.000231 0.000450 YES RMS Force 0.000051 0.000300 YES Maximum Displacement 0.048738 0.001800 NO RMS Displacement 0.008488 0.001200 NO Predicted change in Energy=-1.009415D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.344334 -2.016355 2.014807 2 6 0 -0.823915 -2.015265 1.036099 3 1 0 -0.258945 -2.675280 0.378159 4 1 0 -1.832431 -2.409014 1.140513 5 6 0 -0.871622 -0.605206 0.479065 6 1 0 -1.511057 0.027042 1.096640 7 6 0 0.524193 0.021981 0.406713 8 1 0 0.950040 0.069242 1.415972 9 6 0 1.448874 -0.673402 -0.519127 10 1 0 1.018467 -1.224695 -1.343796 11 6 0 2.909048 -0.426464 -0.478730 12 1 0 3.468755 -1.263877 -0.895054 13 1 0 3.258205 -0.245611 0.540015 14 1 0 3.177740 0.460062 -1.066705 15 8 0 -1.453461 -0.697681 -0.813475 16 8 0 -2.058011 0.544737 -1.151487 17 1 0 -1.291356 1.116780 -1.291334 18 8 0 0.453368 1.384195 -0.084829 19 8 0 -0.172746 2.196874 0.913725 20 1 0 0.569834 2.736432 1.202039 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089894 0.000000 3 H 1.766378 1.089814 0.000000 4 H 1.770030 1.087679 1.768598 0.000000 5 C 2.151250 1.516849 2.161194 2.148113 0.000000 6 H 2.525816 2.155655 3.063746 2.457555 1.090877 7 C 2.737722 2.522677 2.808797 3.464373 1.531959 8 H 2.526603 2.763402 3.173500 3.736278 2.156647 9 C 3.382299 3.063478 2.780159 4.066168 2.527002 10 H 3.710010 3.111796 2.588650 3.962578 2.697967 11 C 4.396587 4.330590 3.978393 5.388327 3.904200 12 H 4.855220 4.766650 4.184361 5.792879 4.600100 13 H 4.276545 4.476771 4.277830 5.563766 4.145901 14 H 5.294654 5.153860 4.871222 6.181038 4.463354 15 O 3.311835 2.356541 2.599569 2.624948 1.420475 16 O 4.418292 3.586382 3.993114 3.745503 2.321333 17 H 4.652306 3.930032 4.269987 4.317159 2.505140 18 O 4.075358 3.800561 4.147419 4.595082 2.455869 19 O 4.358110 4.263931 4.902259 4.901040 2.920446 20 H 4.907676 4.954664 5.536450 5.678933 3.710395 6 7 8 9 10 6 H 0.000000 7 C 2.149015 0.000000 8 H 2.482086 1.096441 0.000000 9 C 3.444200 1.481814 2.131892 0.000000 10 H 3.731094 2.205174 3.048815 1.081320 0.000000 11 C 4.714317 2.583146 2.770078 1.481457 2.227062 12 H 5.516506 3.466767 3.669056 2.137732 2.491349 13 H 4.809369 2.750309 2.488787 2.139735 3.086062 14 H 5.181928 3.066625 3.358433 2.138588 2.752753 15 O 2.043791 2.432671 3.366812 2.917324 2.582520 16 O 2.370916 3.060888 3.983254 3.765898 3.554235 17 H 2.634049 2.716277 3.667519 3.363022 3.289458 18 O 2.663963 1.449916 2.056256 2.326661 2.951380 19 O 2.555915 2.339432 2.457584 3.594607 4.268784 20 H 3.417895 2.828934 2.702633 3.919450 4.730019 11 12 13 14 15 11 C 0.000000 12 H 1.089889 0.000000 13 H 1.091998 1.772179 0.000000 14 H 1.097196 1.756735 1.756701 0.000000 15 O 4.383731 4.955345 4.923017 4.780431 0.000000 16 O 5.105635 5.820824 5.634535 5.237123 1.422439 17 H 4.548111 5.336967 5.090035 4.522671 1.883320 18 O 3.076363 4.094057 3.303605 3.039787 2.915670 19 O 4.279987 5.339382 4.228099 4.261968 3.605814 20 H 4.277946 5.366937 4.069177 4.138869 4.466447 16 17 18 19 20 16 O 0.000000 17 H 0.966722 0.000000 18 O 2.854729 2.138043 0.000000 19 O 3.247904 2.698180 1.431634 0.000000 20 H 4.153093 3.507736 1.870331 0.962119 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 1 0 -0.420767 -1.996994 2.022926 2 6 0 -0.905586 -1.976786 1.047010 3 1 0 -0.371767 -2.659503 0.386230 4 1 0 -1.928661 -2.329135 1.157512 5 6 0 -0.899125 -0.566177 0.489363 6 1 0 -1.508710 0.091811 1.110226 7 6 0 0.520605 0.003674 0.408531 8 1 0 0.953880 0.033975 1.415277 9 6 0 1.410836 -0.729125 -0.522204 10 1 0 0.953573 -1.262782 -1.344016 11 6 0 2.880057 -0.541783 -0.490418 12 1 0 3.402805 -1.401440 -0.909442 13 1 0 3.242196 -0.374876 0.526173 14 1 0 3.181171 0.332842 -1.080504 15 8 0 -1.491745 -0.635421 -0.799728 16 8 0 -2.047206 0.630428 -1.135026 17 1 0 -1.258738 1.170750 -1.279674 18 8 0 0.502401 1.367444 -0.083461 19 8 0 -0.084321 2.205324 0.918183 20 1 0 0.681257 2.714339 1.201850 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7154215 1.3302266 0.9989822 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 508.4947904397 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 = 508.4833384664 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.79D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-15-p104.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000089 -0.000229 -0.001287 Ang= -0.15 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 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) = -497.836628744 A.U. after 10 cycles NFock= 10 Conv=0.51D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7548, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000014251 0.000009347 0.000052498 2 6 0.000039685 0.000061435 -0.000095266 3 1 0.000019276 -0.000025369 -0.000033129 4 1 -0.000052186 -0.000005388 -0.000007780 5 6 -0.000098779 -0.000130267 0.000054437 6 1 -0.000000380 0.000052702 0.000038154 7 6 0.000037951 0.000447189 -0.000097584 8 1 0.000034894 -0.000048377 0.000084164 9 6 0.000078675 -0.000079331 0.000004571 10 1 -0.000051705 0.000003094 -0.000039539 11 6 -0.000081416 -0.000006230 -0.000002633 12 1 0.000013255 -0.000039575 -0.000018983 13 1 0.000034237 -0.000006978 0.000057722 14 1 0.000011426 0.000054158 -0.000017281 15 8 0.000126000 -0.000263992 0.000001279 16 8 -0.000281809 0.000132586 -0.000008593 17 1 0.000159764 0.000081898 -0.000033310 18 8 -0.000111936 -0.000129149 0.000233690 19 8 -0.000060173 -0.000254880 -0.000254602 20 1 0.000168973 0.000147126 0.000082183 ------------------------------------------------------------------- Cartesian Forces: Max 0.000447189 RMS 0.000115579 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000246477 RMS 0.000063577 Search for a local minimum. Step number 14 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 DE= -1.91D-06 DEPred=-1.01D-06 R= 1.89D+00 TightC=F SS= 1.41D+00 RLast= 5.03D-02 DXNew= 5.6873D-01 1.5091D-01 Trust test= 1.89D+00 RLast= 5.03D-02 DXMaxT set to 3.38D-01 ITU= 1 1 1 1 1 1 1 1 1 0 0 -1 1 0 Eigenvalues --- 0.00042 0.00179 0.00408 0.00512 0.00649 Eigenvalues --- 0.00972 0.01000 0.01414 0.02882 0.04325 Eigenvalues --- 0.04874 0.05270 0.05635 0.05706 0.06035 Eigenvalues --- 0.07147 0.07227 0.07815 0.08838 0.15762 Eigenvalues --- 0.15977 0.15987 0.16002 0.16012 0.16033 Eigenvalues --- 0.16104 0.16722 0.17543 0.17746 0.19280 Eigenvalues --- 0.20271 0.21627 0.22349 0.26300 0.29627 Eigenvalues --- 0.29662 0.31191 0.33290 0.33569 0.33844 Eigenvalues --- 0.33854 0.33931 0.34103 0.34199 0.34287 Eigenvalues --- 0.34364 0.34996 0.35926 0.37259 0.39597 Eigenvalues --- 0.43173 0.49761 0.52466 0.76397 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-4.77576718D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.97154 -2.95099 -0.03486 1.34410 -0.32979 Iteration 1 RMS(Cart)= 0.01199012 RMS(Int)= 0.00015550 Iteration 2 RMS(Cart)= 0.00016443 RMS(Int)= 0.00000021 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05960 0.00006 0.00012 0.00000 0.00012 2.05972 R2 2.05945 0.00004 0.00013 -0.00002 0.00011 2.05956 R3 2.05541 0.00005 0.00012 -0.00001 0.00011 2.05552 R4 2.86643 -0.00007 -0.00006 -0.00001 -0.00007 2.86636 R5 2.06146 0.00005 0.00015 -0.00006 0.00009 2.06155 R6 2.89498 0.00010 0.00044 -0.00008 0.00036 2.89534 R7 2.68431 0.00004 0.00009 -0.00003 0.00006 2.68437 R8 2.07197 0.00009 0.00004 0.00002 0.00006 2.07203 R9 2.80022 0.00005 0.00008 0.00005 0.00013 2.80035 R10 2.73994 -0.00024 0.00045 -0.00057 -0.00012 2.73982 R11 2.04340 0.00005 0.00010 -0.00001 0.00009 2.04349 R12 2.79955 -0.00002 0.00009 -0.00012 -0.00004 2.79951 R13 2.05959 0.00004 -0.00019 -0.00009 -0.00028 2.05931 R14 2.06358 0.00006 0.00039 0.00005 0.00044 2.06402 R15 2.07340 0.00006 0.00025 -0.00001 0.00024 2.07364 R16 2.68802 0.00025 0.00012 0.00018 0.00030 2.68832 R17 1.82684 0.00018 0.00027 -0.00010 0.00017 1.82701 R18 2.70540 -0.00023 -0.00068 0.00014 -0.00054 2.70485 R19 1.81814 0.00024 0.00033 -0.00002 0.00031 1.81845 A1 1.88958 0.00001 0.00007 0.00000 0.00008 1.88965 A2 1.89804 0.00001 0.00004 -0.00002 0.00002 1.89806 A3 1.92254 -0.00001 0.00004 0.00002 0.00006 1.92260 A4 1.89589 0.00001 0.00005 -0.00001 0.00004 1.89593 A5 1.93648 0.00000 -0.00020 0.00004 -0.00016 1.93632 A6 1.92049 -0.00002 0.00000 -0.00004 -0.00004 1.92046 A7 1.92763 0.00003 0.00020 0.00019 0.00039 1.92802 A8 1.94902 -0.00001 -0.00017 0.00000 -0.00017 1.94885 A9 1.86139 -0.00004 -0.00034 0.00007 -0.00028 1.86111 A10 1.90025 -0.00002 0.00004 -0.00006 -0.00003 1.90023 A11 1.88891 0.00002 0.00026 -0.00007 0.00019 1.88910 A12 1.93573 0.00003 0.00003 -0.00012 -0.00009 1.93564 A13 1.90503 0.00000 0.00027 -0.00020 0.00007 1.90511 A14 1.98881 -0.00009 -0.00034 -0.00031 -0.00065 1.98816 A15 1.93493 0.00003 -0.00030 0.00022 -0.00009 1.93485 A16 1.93156 0.00002 0.00019 -0.00002 0.00018 1.93173 A17 1.86558 0.00002 0.00023 0.00030 0.00053 1.86611 A18 1.83336 0.00001 -0.00004 0.00006 0.00002 1.83339 A19 2.05711 -0.00005 -0.00065 -0.00002 -0.00067 2.05645 A20 2.11741 0.00002 -0.00005 -0.00023 -0.00028 2.11713 A21 2.09220 0.00003 0.00057 0.00026 0.00083 2.09303 A22 1.94731 -0.00002 0.00024 0.00003 0.00027 1.94758 A23 1.94786 0.00002 -0.00012 -0.00009 -0.00021 1.94765 A24 1.94061 0.00000 -0.00007 -0.00003 -0.00010 1.94051 A25 1.89591 -0.00001 -0.00007 -0.00004 -0.00010 1.89580 A26 1.86539 0.00001 0.00066 0.00025 0.00091 1.86630 A27 1.86275 0.00000 -0.00066 -0.00011 -0.00077 1.86198 A28 1.91076 -0.00003 0.00005 -0.00003 0.00002 1.91077 A29 1.78664 -0.00005 -0.00026 0.00011 -0.00015 1.78649 A30 1.89465 0.00007 0.00019 -0.00002 0.00017 1.89482 A31 1.76177 0.00004 0.00001 0.00048 0.00049 1.76226 D1 -1.13639 0.00001 -0.00050 0.00042 -0.00008 -1.13647 D2 0.98087 0.00000 -0.00043 0.00047 0.00004 0.98091 D3 3.09813 0.00000 -0.00072 0.00037 -0.00035 3.09777 D4 3.05469 0.00000 -0.00049 0.00038 -0.00011 3.05458 D5 -1.11123 -0.00001 -0.00042 0.00043 0.00001 -1.11122 D6 1.00602 -0.00001 -0.00071 0.00032 -0.00038 1.00564 D7 0.95604 0.00001 -0.00042 0.00038 -0.00004 0.95601 D8 3.07330 0.00000 -0.00035 0.00043 0.00008 3.07339 D9 -1.09263 0.00000 -0.00064 0.00033 -0.00031 -1.09294 D10 -1.05721 0.00000 -0.00032 -0.00004 -0.00036 -1.05757 D11 1.11175 -0.00003 -0.00010 -0.00044 -0.00054 1.11121 D12 -3.10768 -0.00005 -0.00059 -0.00041 -0.00100 -3.10868 D13 1.07585 0.00002 -0.00015 0.00015 0.00000 1.07585 D14 -3.03838 -0.00001 0.00007 -0.00024 -0.00018 -3.03856 D15 -0.97462 -0.00003 -0.00043 -0.00022 -0.00064 -0.97526 D16 -3.13077 0.00005 0.00021 -0.00004 0.00016 -3.13061 D17 -0.96181 0.00002 0.00043 -0.00044 -0.00001 -0.96183 D18 1.10195 0.00000 -0.00007 -0.00041 -0.00048 1.10147 D19 2.70115 0.00001 -0.00093 -0.00002 -0.00095 2.70021 D20 0.62704 -0.00001 -0.00111 -0.00024 -0.00135 0.62569 D21 -1.45634 -0.00001 -0.00133 -0.00005 -0.00138 -1.45773 D22 0.45679 0.00003 0.00948 0.00089 0.01037 0.46716 D23 -2.87907 0.00003 0.00879 0.00096 0.00976 -2.86931 D24 2.61143 -0.00001 0.00974 0.00039 0.01012 2.62155 D25 -0.72443 -0.00002 0.00905 0.00046 0.00951 -0.71492 D26 -1.66427 0.00003 0.01008 0.00076 0.01084 -1.65343 D27 1.28305 0.00003 0.00940 0.00083 0.01023 1.29328 D28 1.21045 0.00003 -0.00007 -0.00028 -0.00035 1.21010 D29 -0.86399 0.00000 -0.00037 -0.00034 -0.00071 -0.86470 D30 -2.91683 -0.00005 -0.00068 -0.00049 -0.00117 -2.91801 D31 2.73151 0.00001 0.02085 0.00431 0.02516 2.75666 D32 0.60682 0.00002 0.02084 0.00440 0.02525 0.63207 D33 -1.47094 0.00001 0.02180 0.00462 0.02642 -1.44452 D34 -0.60820 0.00000 0.02001 0.00435 0.02436 -0.58383 D35 -2.73288 0.00001 0.02001 0.00444 0.02445 -2.70843 D36 1.47254 0.00000 0.02096 0.00467 0.02563 1.49817 D37 1.23536 0.00003 0.00363 -0.00035 0.00328 1.23863 D38 1.92999 0.00001 -0.00075 -0.00012 -0.00087 1.92912 Item Value Threshold Converged? Maximum Force 0.000246 0.000450 YES RMS Force 0.000064 0.000300 YES Maximum Displacement 0.070100 0.001800 NO RMS Displacement 0.011995 0.001200 NO Predicted change in Energy=-4.160319D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.339237 -2.013271 2.016033 2 6 0 -0.820228 -2.013757 1.037944 3 1 0 -0.255174 -2.673461 0.379665 4 1 0 -1.828070 -2.408916 1.144113 5 6 0 -0.870831 -0.604332 0.479663 6 1 0 -1.510348 0.027878 1.097276 7 6 0 0.524223 0.024710 0.404774 8 1 0 0.951346 0.073841 1.413437 9 6 0 1.448103 -0.671401 -0.521429 10 1 0 1.016672 -1.216092 -1.350003 11 6 0 2.909346 -0.432039 -0.475218 12 1 0 3.465255 -1.259037 -0.916320 13 1 0 3.260007 -0.282707 0.548360 14 1 0 3.181160 0.471004 -1.036240 15 8 0 -1.453976 -0.699351 -0.812138 16 8 0 -2.062225 0.541353 -1.150475 17 1 0 -1.297028 1.114419 -1.294664 18 8 0 0.450928 1.385850 -0.089187 19 8 0 -0.175632 2.199402 0.907962 20 1 0 0.566354 2.740399 1.195653 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089959 0.000000 3 H 1.766527 1.089874 0.000000 4 H 1.770142 1.087736 1.768719 0.000000 5 C 2.151309 1.516812 2.161094 2.148098 0.000000 6 H 2.526243 2.155936 3.063928 2.457866 1.090925 7 C 2.737716 2.522658 2.808597 3.464454 1.532148 8 H 2.526808 2.763609 3.173648 3.736545 2.156891 9 C 3.381407 3.062498 2.778735 4.065255 2.526685 10 H 3.715398 3.116531 2.594854 3.966863 2.698999 11 C 4.388612 4.324490 3.971018 5.382693 3.902719 12 H 4.862276 4.770127 4.185901 5.795421 4.602070 13 H 4.254818 4.459209 4.254487 5.546550 4.143909 14 H 5.280264 5.146590 4.868351 6.175781 4.457908 15 O 3.311733 2.356290 2.598967 2.624781 1.420506 16 O 4.418321 3.586129 3.992717 3.744869 2.321501 17 H 4.654087 3.931144 4.270465 4.317816 2.506789 18 O 4.075577 3.800472 4.146854 4.595117 2.455903 19 O 4.359037 4.264166 4.902063 4.901318 2.920217 20 H 4.908207 4.954744 5.536300 5.679029 3.710171 6 7 8 9 10 6 H 0.000000 7 C 2.149197 0.000000 8 H 2.482339 1.096472 0.000000 9 C 3.444071 1.481882 2.132102 0.000000 10 H 3.731282 2.204844 3.050376 1.081368 0.000000 11 C 4.713592 2.582986 2.767074 1.481438 2.227601 12 H 5.519723 3.470297 3.677509 2.137792 2.487064 13 H 4.811866 2.756743 2.491064 2.139749 3.083430 14 H 5.172862 3.055325 3.336275 2.138599 2.762200 15 O 2.043991 2.432778 3.366984 2.916737 2.580779 16 O 2.370782 3.061933 3.984196 3.766812 3.550778 17 H 2.635803 2.718917 3.670395 3.364936 3.284440 18 O 2.664279 1.449851 2.056615 2.326687 2.946154 19 O 2.555939 2.339291 2.458373 3.594605 4.264457 20 H 3.417622 2.828821 2.702995 3.919978 4.726200 11 12 13 14 15 11 C 0.000000 12 H 1.089739 0.000000 13 H 1.092233 1.772183 0.000000 14 H 1.097322 1.757308 1.756489 0.000000 15 O 4.384467 4.952064 4.924041 4.785858 0.000000 16 O 5.110771 5.818012 5.647235 5.245101 1.422598 17 H 4.555942 5.334395 5.110309 4.531549 1.883408 18 O 3.081811 4.094599 3.328884 3.031175 2.915369 19 O 4.284246 5.342739 4.253680 4.246803 3.604951 20 H 4.283198 5.372108 4.100478 4.119309 4.465964 16 17 18 19 20 16 O 0.000000 17 H 0.966811 0.000000 18 O 2.855774 2.140607 0.000000 19 O 3.247387 2.699311 1.431346 0.000000 20 H 4.153258 3.509656 1.870546 0.962283 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 1 0 -0.403749 -1.999266 2.021959 2 6 0 -0.890837 -1.981416 1.047056 3 1 0 -0.354128 -2.660223 0.384494 4 1 0 -1.911488 -2.340297 1.159506 5 6 0 -0.894510 -0.570461 0.490358 6 1 0 -1.506886 0.083587 1.112720 7 6 0 0.521688 0.008234 0.406843 8 1 0 0.956889 0.040894 1.412718 9 6 0 1.413926 -0.719527 -0.526028 10 1 0 0.957824 -1.247474 -1.352224 11 6 0 2.883085 -0.532769 -0.489222 12 1 0 3.406077 -1.378678 -0.934699 13 1 0 3.245566 -0.397247 0.532156 14 1 0 3.183435 0.360570 -1.051228 15 8 0 -1.489128 -0.643069 -0.797661 16 8 0 -2.054688 0.619024 -1.130900 17 1 0 -1.270390 1.164443 -1.279617 18 8 0 0.494027 1.371676 -0.085428 19 8 0 -0.096413 2.206062 0.916535 20 1 0 0.666366 2.719783 1.199813 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7155790 1.3304163 0.9983268 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 508.4693468128 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 = 508.4578941494 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.78D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-15-p104.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.000106 -0.000517 -0.002616 Ang= -0.31 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 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) = -497.836630909 A.U. after 10 cycles NFock= 10 Conv=0.91D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7548, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000001085 0.000003563 0.000017047 2 6 0.000019933 0.000031508 -0.000045383 3 1 0.000004077 -0.000002207 -0.000007468 4 1 -0.000015875 0.000000099 -0.000005132 5 6 -0.000043403 -0.000079815 0.000047371 6 1 0.000001095 0.000012925 0.000008199 7 6 -0.000008349 0.000389717 -0.000078410 8 1 0.000011848 -0.000036122 0.000034851 9 6 0.000067636 -0.000069588 -0.000033917 10 1 -0.000022042 0.000009770 -0.000005404 11 6 -0.000038356 0.000015139 -0.000003924 12 1 0.000007457 -0.000015116 -0.000002439 13 1 0.000010326 -0.000005663 0.000015623 14 1 0.000002308 0.000010699 -0.000001682 15 8 0.000054650 -0.000142409 -0.000002566 16 8 -0.000125043 0.000104823 -0.000012910 17 1 0.000057493 0.000013785 -0.000000921 18 8 -0.000006116 -0.000188992 0.000149849 19 8 -0.000043070 -0.000089840 -0.000086985 20 1 0.000066515 0.000037725 0.000014203 ------------------------------------------------------------------- Cartesian Forces: Max 0.000389717 RMS 0.000073553 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000250514 RMS 0.000037782 Search for a local minimum. Step number 15 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 DE= -2.16D-06 DEPred=-4.16D-07 R= 5.20D+00 TightC=F SS= 1.41D+00 RLast= 6.68D-02 DXNew= 5.6873D-01 2.0036D-01 Trust test= 5.20D+00 RLast= 6.68D-02 DXMaxT set to 3.38D-01 ITU= 1 1 1 1 1 1 1 1 1 1 0 0 -1 1 0 Eigenvalues --- 0.00039 0.00171 0.00406 0.00512 0.00648 Eigenvalues --- 0.00969 0.00992 0.01421 0.02859 0.04330 Eigenvalues --- 0.04879 0.05275 0.05636 0.05705 0.05826 Eigenvalues --- 0.07144 0.07225 0.07805 0.08740 0.15698 Eigenvalues --- 0.15979 0.15989 0.16001 0.16010 0.16031 Eigenvalues --- 0.16104 0.16647 0.17442 0.17719 0.19275 Eigenvalues --- 0.20146 0.21629 0.22384 0.25814 0.28930 Eigenvalues --- 0.29630 0.31240 0.33296 0.33568 0.33802 Eigenvalues --- 0.33848 0.33930 0.34084 0.34150 0.34282 Eigenvalues --- 0.34367 0.34706 0.35289 0.37868 0.39759 Eigenvalues --- 0.43615 0.49867 0.52482 0.54816 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-2.03880958D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.70971 -1.24287 0.14941 0.65263 -0.26889 Iteration 1 RMS(Cart)= 0.00368516 RMS(Int)= 0.00001302 Iteration 2 RMS(Cart)= 0.00001396 RMS(Int)= 0.00000012 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05972 0.00002 0.00007 -0.00002 0.00005 2.05978 R2 2.05956 0.00001 0.00005 -0.00003 0.00002 2.05958 R3 2.05552 0.00001 0.00007 -0.00002 0.00005 2.05557 R4 2.86636 -0.00005 -0.00012 -0.00002 -0.00015 2.86621 R5 2.06155 0.00001 0.00005 -0.00003 0.00002 2.06157 R6 2.89534 0.00007 0.00030 0.00013 0.00043 2.89577 R7 2.68437 0.00002 0.00005 0.00004 0.00008 2.68445 R8 2.07203 0.00003 0.00012 -0.00001 0.00011 2.07214 R9 2.80035 0.00006 0.00020 0.00014 0.00034 2.80069 R10 2.73982 -0.00025 -0.00072 -0.00029 -0.00101 2.73881 R11 2.04349 0.00001 0.00008 -0.00005 0.00002 2.04351 R12 2.79951 -0.00002 -0.00008 0.00003 -0.00006 2.79946 R13 2.05931 0.00002 -0.00001 -0.00002 -0.00004 2.05927 R14 2.06402 0.00002 0.00015 -0.00001 0.00014 2.06416 R15 2.07364 0.00001 0.00009 -0.00003 0.00006 2.07370 R16 2.68832 0.00013 0.00040 0.00002 0.00042 2.68874 R17 1.82701 0.00005 0.00010 -0.00002 0.00008 1.82709 R18 2.70485 -0.00009 -0.00041 0.00009 -0.00032 2.70453 R19 1.81845 0.00008 0.00020 -0.00004 0.00016 1.81861 A1 1.88965 0.00001 0.00007 0.00000 0.00007 1.88973 A2 1.89806 0.00000 -0.00001 -0.00002 -0.00003 1.89803 A3 1.92260 0.00000 0.00002 0.00000 0.00003 1.92263 A4 1.89593 0.00000 0.00002 0.00001 0.00003 1.89595 A5 1.93632 0.00000 0.00000 -0.00003 -0.00002 1.93629 A6 1.92046 -0.00001 -0.00010 0.00003 -0.00007 1.92039 A7 1.92802 0.00001 0.00024 -0.00009 0.00014 1.92816 A8 1.94885 -0.00001 -0.00013 0.00009 -0.00004 1.94881 A9 1.86111 -0.00001 -0.00017 0.00006 -0.00011 1.86100 A10 1.90023 -0.00001 -0.00005 0.00003 -0.00002 1.90021 A11 1.88910 0.00000 0.00012 -0.00013 -0.00001 1.88909 A12 1.93564 0.00001 0.00000 0.00004 0.00004 1.93568 A13 1.90511 -0.00001 -0.00020 -0.00005 -0.00025 1.90486 A14 1.98816 -0.00004 -0.00051 0.00004 -0.00047 1.98769 A15 1.93485 0.00003 0.00017 0.00015 0.00032 1.93517 A16 1.93173 0.00001 0.00000 -0.00016 -0.00016 1.93158 A17 1.86611 0.00001 0.00054 0.00005 0.00058 1.86669 A18 1.83339 0.00000 0.00008 -0.00002 0.00006 1.83344 A19 2.05645 -0.00002 -0.00035 -0.00002 -0.00037 2.05608 A20 2.11713 0.00000 -0.00004 -0.00006 -0.00010 2.11703 A21 2.09303 0.00002 0.00025 0.00011 0.00037 2.09339 A22 1.94758 0.00000 0.00001 0.00009 0.00010 1.94768 A23 1.94765 0.00000 0.00000 -0.00007 -0.00007 1.94758 A24 1.94051 0.00000 -0.00001 0.00002 0.00002 1.94053 A25 1.89580 -0.00001 -0.00010 -0.00004 -0.00013 1.89567 A26 1.86630 0.00000 0.00022 0.00005 0.00027 1.86657 A27 1.86198 0.00000 -0.00013 -0.00006 -0.00019 1.86179 A28 1.91077 -0.00005 -0.00007 -0.00007 -0.00014 1.91063 A29 1.78649 -0.00005 -0.00017 -0.00018 -0.00035 1.78614 A30 1.89482 0.00003 0.00017 0.00003 0.00020 1.89503 A31 1.76226 -0.00002 0.00035 -0.00041 -0.00006 1.76220 D1 -1.13647 0.00001 0.00054 0.00026 0.00080 -1.13567 D2 0.98091 0.00000 0.00055 0.00029 0.00085 0.98176 D3 3.09777 0.00001 0.00037 0.00043 0.00080 3.09858 D4 3.05458 0.00000 0.00044 0.00027 0.00071 3.05529 D5 -1.11122 0.00000 0.00045 0.00030 0.00075 -1.11047 D6 1.00564 0.00000 0.00027 0.00044 0.00071 1.00635 D7 0.95601 0.00000 0.00048 0.00025 0.00073 0.95674 D8 3.07339 0.00000 0.00049 0.00029 0.00078 3.07417 D9 -1.09294 0.00000 0.00031 0.00043 0.00074 -1.09220 D10 -1.05757 0.00001 0.00008 0.00005 0.00013 -1.05743 D11 1.11121 -0.00002 -0.00044 -0.00016 -0.00061 1.11061 D12 -3.10868 -0.00002 -0.00056 -0.00006 -0.00062 -3.10929 D13 1.07585 0.00001 0.00026 0.00002 0.00027 1.07613 D14 -3.03856 -0.00001 -0.00026 -0.00020 -0.00046 -3.03902 D15 -0.97526 -0.00001 -0.00038 -0.00010 -0.00048 -0.97573 D16 -3.13061 0.00002 0.00038 -0.00011 0.00027 -3.13033 D17 -0.96183 0.00000 -0.00015 -0.00032 -0.00047 -0.96229 D18 1.10147 -0.00001 -0.00026 -0.00022 -0.00048 1.10099 D19 2.70021 0.00000 -0.00036 0.00034 -0.00002 2.70019 D20 0.62569 0.00000 -0.00061 0.00049 -0.00012 0.62557 D21 -1.45773 0.00000 -0.00063 0.00051 -0.00012 -1.45784 D22 0.46716 0.00002 0.00397 0.00017 0.00414 0.47130 D23 -2.86931 0.00002 0.00322 0.00037 0.00360 -2.86572 D24 2.62155 -0.00001 0.00333 0.00001 0.00334 2.62489 D25 -0.71492 -0.00001 0.00258 0.00022 0.00280 -0.71212 D26 -1.65343 0.00001 0.00400 -0.00003 0.00397 -1.64946 D27 1.29328 0.00001 0.00325 0.00018 0.00343 1.29671 D28 1.21010 0.00000 -0.00088 0.00010 -0.00078 1.20932 D29 -0.86470 -0.00001 -0.00106 0.00005 -0.00101 -0.86571 D30 -2.91801 -0.00003 -0.00135 0.00022 -0.00113 -2.91914 D31 2.75666 0.00000 0.00571 0.00121 0.00692 2.76358 D32 0.63207 0.00001 0.00583 0.00124 0.00707 0.63914 D33 -1.44452 0.00000 0.00600 0.00135 0.00734 -1.43718 D34 -0.58383 0.00000 0.00488 0.00140 0.00628 -0.57755 D35 -2.70843 0.00000 0.00500 0.00144 0.00643 -2.70199 D36 1.49817 0.00000 0.00517 0.00154 0.00671 1.50488 D37 1.23863 0.00000 0.00142 -0.00012 0.00130 1.23993 D38 1.92912 0.00001 -0.00031 0.00078 0.00047 1.92959 Item Value Threshold Converged? Maximum Force 0.000251 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.021502 0.001800 NO RMS Displacement 0.003686 0.001200 NO Predicted change in Energy=-2.022674D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.337853 -2.012353 2.016475 2 6 0 -0.818710 -2.013300 1.038288 3 1 0 -0.253003 -2.672492 0.380042 4 1 0 -1.826248 -2.409336 1.144360 5 6 0 -0.870573 -0.604012 0.479986 6 1 0 -1.510115 0.027940 1.097856 7 6 0 0.524259 0.025967 0.404175 8 1 0 0.951839 0.075177 1.412703 9 6 0 1.447842 -0.670660 -0.522223 10 1 0 1.015857 -1.212740 -1.352235 11 6 0 2.909455 -0.434150 -0.474040 12 1 0 3.464058 -1.258313 -0.921990 13 1 0 3.260338 -0.294085 0.550849 14 1 0 3.182763 0.473334 -1.027178 15 8 0 -1.454463 -0.699651 -0.811482 16 8 0 -2.063855 0.540829 -1.149505 17 1 0 -1.298884 1.113853 -1.295339 18 8 0 0.450402 1.386290 -0.090377 19 8 0 -0.177010 2.200140 0.905747 20 1 0 0.564546 2.742057 1.193097 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089988 0.000000 3 H 1.766605 1.089884 0.000000 4 H 1.770169 1.087763 1.768766 0.000000 5 C 2.151281 1.516734 2.161016 2.147999 0.000000 6 H 2.526035 2.155979 3.063971 2.458132 1.090936 7 C 2.738155 2.522752 2.808273 3.464601 1.532376 8 H 2.526979 2.763469 3.172966 3.736653 2.156952 9 C 3.381395 3.061884 2.777460 4.064500 2.526640 10 H 3.717541 3.117873 2.596471 3.967668 2.699296 11 C 4.386159 4.322044 3.967464 5.380284 3.902259 12 H 4.863916 4.770199 4.184702 5.794998 4.602464 13 H 4.248232 4.453306 4.246123 5.540749 4.143127 14 H 5.276096 5.144053 4.866310 6.173779 4.456652 15 O 3.311697 2.356163 2.599103 2.624226 1.420550 16 O 4.418286 3.586140 3.993011 3.744563 2.321600 17 H 4.654551 3.931344 4.270500 4.317766 2.507247 18 O 4.075652 3.800229 4.146056 4.595050 2.455929 19 O 4.359436 4.264085 4.901498 4.901447 2.919858 20 H 4.908837 4.954874 5.535953 5.679359 3.710023 6 7 8 9 10 6 H 0.000000 7 C 2.149389 0.000000 8 H 2.482454 1.096529 0.000000 9 C 3.444155 1.482062 2.132189 0.000000 10 H 3.731323 2.204777 3.050854 1.081379 0.000000 11 C 4.713490 2.583047 2.766130 1.481409 2.227811 12 H 5.520564 3.471384 3.679706 2.137821 2.486137 13 H 4.812498 2.758637 2.491649 2.139728 3.082750 14 H 5.170807 3.052302 3.329951 2.138610 2.764776 15 O 2.044029 2.433040 3.367142 2.916828 2.580341 16 O 2.370720 3.062244 3.984489 3.767387 3.549751 17 H 2.636514 2.719502 3.671252 3.365515 3.282422 18 O 2.664703 1.449315 2.056625 2.326460 2.943974 19 O 2.555881 2.338884 2.459019 3.594542 4.262530 20 H 3.417561 2.828633 2.703788 3.920353 4.724703 11 12 13 14 15 11 C 0.000000 12 H 1.089719 0.000000 13 H 1.092307 1.772144 0.000000 14 H 1.097354 1.757496 1.756451 0.000000 15 O 4.384990 4.951381 4.924407 4.788140 0.000000 16 O 5.112793 5.817775 5.651135 5.248478 1.422818 17 H 4.558614 5.334058 5.116366 4.535122 1.883380 18 O 3.083527 4.094829 3.336251 3.029336 2.915417 19 O 4.285973 5.344052 4.261745 4.243363 3.604102 20 H 4.285584 5.374358 4.110710 4.114825 4.465433 16 17 18 19 20 16 O 0.000000 17 H 0.966853 0.000000 18 O 2.856229 2.141531 0.000000 19 O 3.246160 2.698777 1.431175 0.000000 20 H 4.152310 3.509378 1.870412 0.962367 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 1 0 -0.397291 -2.000500 2.021483 2 6 0 -0.884470 -1.983646 1.046575 3 1 0 -0.345705 -2.660408 0.383571 4 1 0 -1.904030 -2.345733 1.158901 5 6 0 -0.892621 -0.572488 0.490652 6 1 0 -1.506365 0.079599 1.113742 7 6 0 0.522083 0.010328 0.406299 8 1 0 0.957844 0.043451 1.411978 9 6 0 1.415450 -0.715444 -0.527328 10 1 0 0.959898 -1.241307 -1.355170 11 6 0 2.884486 -0.528327 -0.488705 12 1 0 3.408014 -1.369940 -0.941579 13 1 0 3.246764 -0.401846 0.533984 14 1 0 3.184459 0.370363 -1.042383 15 8 0 -1.488065 -0.646287 -0.796967 16 8 0 -2.057618 0.614553 -1.129082 17 1 0 -1.274791 1.161754 -1.279273 18 8 0 0.490731 1.373182 -0.085796 19 8 0 -0.102226 2.206030 0.915717 20 1 0 0.659063 2.722212 1.198814 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7158755 1.3305405 0.9980571 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 508.4693422525 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 = 508.4578892126 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.77D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-15-p104.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000081 -0.000163 -0.001160 Ang= -0.13 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 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) = -497.836631405 A.U. after 10 cycles NFock= 10 Conv=0.36D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7548, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000002887 0.000000953 -0.000002199 2 6 0.000006283 0.000003506 -0.000010266 3 1 0.000001124 -0.000001637 0.000000791 4 1 0.000000828 0.000001564 -0.000002345 5 6 -0.000001532 -0.000007244 0.000012928 6 1 0.000001209 0.000000940 0.000002456 7 6 -0.000020304 0.000114905 -0.000013293 8 1 -0.000001187 -0.000014383 0.000004816 9 6 0.000015944 -0.000022259 -0.000016873 10 1 -0.000003596 0.000003007 -0.000000729 11 6 -0.000005250 0.000004284 0.000001889 12 1 -0.000001569 0.000001609 0.000000200 13 1 -0.000000658 -0.000001082 -0.000000729 14 1 0.000000827 -0.000000856 0.000000443 15 8 0.000004558 -0.000027202 -0.000002183 16 8 0.000004756 0.000019511 -0.000001739 17 1 -0.000005009 0.000004697 0.000003522 18 8 0.000021184 -0.000096999 -0.000003560 19 8 -0.000007444 0.000020266 0.000024729 20 1 -0.000007278 -0.000003580 0.000002140 ------------------------------------------------------------------- Cartesian Forces: Max 0.000114905 RMS 0.000021526 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000080941 RMS 0.000010717 Search for a local minimum. Step number 16 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 DE= -4.96D-07 DEPred=-2.02D-07 R= 2.45D+00 Trust test= 2.45D+00 RLast= 1.92D-02 DXMaxT set to 3.38D-01 ITU= 0 1 1 1 1 1 1 1 1 1 1 0 0 -1 1 0 Eigenvalues --- 0.00040 0.00198 0.00394 0.00514 0.00646 Eigenvalues --- 0.00957 0.00990 0.01398 0.02827 0.04326 Eigenvalues --- 0.04493 0.05276 0.05588 0.05656 0.05707 Eigenvalues --- 0.07133 0.07225 0.07791 0.08628 0.15504 Eigenvalues --- 0.15973 0.15997 0.16002 0.16007 0.16042 Eigenvalues --- 0.16095 0.16690 0.17570 0.17670 0.19225 Eigenvalues --- 0.19664 0.21646 0.22085 0.24472 0.26998 Eigenvalues --- 0.29749 0.31065 0.31609 0.33306 0.33603 Eigenvalues --- 0.33857 0.33922 0.33946 0.34127 0.34211 Eigenvalues --- 0.34314 0.34397 0.35075 0.37076 0.38444 Eigenvalues --- 0.40780 0.44829 0.52415 0.57134 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-1.97746081D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.19753 -0.17342 -0.20745 0.28820 -0.10486 Iteration 1 RMS(Cart)= 0.00027481 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05978 0.00000 0.00001 -0.00001 0.00000 2.05978 R2 2.05958 0.00000 0.00000 0.00000 0.00000 2.05958 R3 2.05557 0.00000 0.00001 -0.00001 0.00000 2.05557 R4 2.86621 -0.00001 -0.00003 -0.00002 -0.00005 2.86616 R5 2.06157 0.00000 -0.00001 0.00002 0.00001 2.06158 R6 2.89577 -0.00001 0.00008 -0.00005 0.00003 2.89580 R7 2.68445 0.00000 0.00001 0.00001 0.00002 2.68447 R8 2.07214 0.00000 0.00003 -0.00001 0.00003 2.07217 R9 2.80069 0.00002 0.00007 0.00005 0.00012 2.80081 R10 2.73881 -0.00008 -0.00029 -0.00010 -0.00039 2.73842 R11 2.04351 0.00000 0.00000 0.00000 0.00001 2.04352 R12 2.79946 -0.00001 -0.00002 0.00000 -0.00002 2.79943 R13 2.05927 0.00000 0.00002 -0.00001 0.00000 2.05928 R14 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R15 2.07370 0.00000 0.00000 0.00000 0.00000 2.07370 R16 2.68874 0.00002 0.00011 0.00000 0.00011 2.68885 R17 1.82709 0.00000 0.00000 0.00000 0.00001 1.82710 R18 2.70453 0.00003 -0.00005 0.00014 0.00009 2.70462 R19 1.81861 -0.00001 0.00002 -0.00002 0.00000 1.81861 A1 1.88973 0.00000 0.00001 0.00000 0.00001 1.88974 A2 1.89803 0.00000 -0.00001 0.00000 -0.00001 1.89802 A3 1.92263 0.00000 0.00000 -0.00003 -0.00003 1.92260 A4 1.89595 0.00000 0.00000 0.00001 0.00002 1.89597 A5 1.93629 0.00001 0.00001 0.00004 0.00005 1.93635 A6 1.92039 0.00000 -0.00002 -0.00002 -0.00003 1.92035 A7 1.92816 0.00000 0.00003 0.00001 0.00004 1.92820 A8 1.94881 0.00000 0.00000 -0.00004 -0.00004 1.94877 A9 1.86100 0.00000 -0.00002 0.00001 -0.00001 1.86099 A10 1.90021 0.00000 -0.00001 0.00003 0.00002 1.90022 A11 1.88909 0.00000 -0.00001 0.00006 0.00004 1.88913 A12 1.93568 -0.00001 0.00001 -0.00006 -0.00005 1.93563 A13 1.90486 0.00000 -0.00008 -0.00001 -0.00009 1.90477 A14 1.98769 -0.00001 -0.00011 -0.00005 -0.00016 1.98753 A15 1.93517 0.00001 0.00013 -0.00002 0.00010 1.93527 A16 1.93158 0.00000 -0.00007 0.00002 -0.00005 1.93153 A17 1.86669 0.00001 0.00015 0.00007 0.00022 1.86691 A18 1.83344 0.00000 0.00001 0.00000 0.00001 1.83345 A19 2.05608 0.00000 -0.00005 0.00000 -0.00005 2.05603 A20 2.11703 0.00000 0.00000 -0.00002 -0.00002 2.11701 A21 2.09339 0.00001 0.00003 0.00002 0.00005 2.09344 A22 1.94768 0.00000 -0.00001 0.00000 -0.00001 1.94767 A23 1.94758 0.00000 0.00000 -0.00001 0.00000 1.94757 A24 1.94053 0.00000 0.00001 0.00001 0.00002 1.94055 A25 1.89567 0.00000 -0.00003 0.00001 -0.00002 1.89565 A26 1.86657 0.00000 0.00000 0.00000 -0.00001 1.86657 A27 1.86179 0.00000 0.00002 -0.00001 0.00002 1.86181 A28 1.91063 -0.00002 -0.00004 -0.00003 -0.00007 1.91056 A29 1.78614 0.00001 -0.00005 0.00010 0.00005 1.78618 A30 1.89503 0.00000 0.00004 -0.00002 0.00002 1.89504 A31 1.76220 0.00001 0.00000 0.00003 0.00003 1.76223 D1 -1.13567 0.00000 0.00026 0.00015 0.00041 -1.13526 D2 0.98176 0.00000 0.00026 0.00016 0.00043 0.98218 D3 3.09858 0.00000 0.00026 0.00007 0.00034 3.09891 D4 3.05529 0.00000 0.00023 0.00015 0.00038 3.05566 D5 -1.11047 0.00000 0.00024 0.00016 0.00040 -1.11007 D6 1.00635 0.00000 0.00024 0.00007 0.00031 1.00666 D7 0.95674 0.00000 0.00023 0.00011 0.00035 0.95709 D8 3.07417 0.00000 0.00024 0.00013 0.00037 3.07453 D9 -1.09220 0.00000 0.00024 0.00004 0.00028 -1.09192 D10 -1.05743 0.00000 0.00002 0.00020 0.00022 -1.05721 D11 1.11061 0.00000 -0.00021 0.00018 -0.00003 1.11058 D12 -3.10929 -0.00001 -0.00019 0.00013 -0.00005 -3.10935 D13 1.07613 0.00000 0.00005 0.00020 0.00025 1.07638 D14 -3.03902 0.00000 -0.00018 0.00018 0.00000 -3.03902 D15 -0.97573 0.00000 -0.00016 0.00013 -0.00002 -0.97576 D16 -3.13033 0.00000 0.00004 0.00025 0.00029 -3.13004 D17 -0.96229 0.00000 -0.00020 0.00024 0.00004 -0.96225 D18 1.10099 0.00000 -0.00017 0.00019 0.00001 1.10101 D19 2.70019 0.00000 0.00005 0.00023 0.00028 2.70047 D20 0.62557 0.00000 0.00003 0.00019 0.00022 0.62579 D21 -1.45784 0.00000 0.00005 0.00015 0.00020 -1.45764 D22 0.47130 0.00000 0.00022 0.00016 0.00038 0.47168 D23 -2.86572 0.00000 0.00010 0.00013 0.00024 -2.86548 D24 2.62489 -0.00001 -0.00002 0.00013 0.00011 2.62500 D25 -0.71212 -0.00001 -0.00014 0.00010 -0.00004 -0.71216 D26 -1.64946 0.00000 0.00012 0.00022 0.00035 -1.64911 D27 1.29671 0.00000 0.00001 0.00019 0.00020 1.29691 D28 1.20932 0.00000 -0.00001 -0.00020 -0.00021 1.20911 D29 -0.86571 0.00000 -0.00007 -0.00021 -0.00029 -0.86600 D30 -2.91914 -0.00001 -0.00007 -0.00027 -0.00033 -2.91947 D31 2.76358 0.00000 -0.00041 0.00029 -0.00012 2.76346 D32 0.63914 0.00000 -0.00037 0.00028 -0.00009 0.63905 D33 -1.43718 0.00000 -0.00041 0.00029 -0.00012 -1.43730 D34 -0.57755 0.00000 -0.00053 0.00025 -0.00028 -0.57783 D35 -2.70199 0.00000 -0.00050 0.00025 -0.00025 -2.70224 D36 1.50488 0.00000 -0.00053 0.00025 -0.00028 1.50460 D37 1.23993 -0.00001 0.00010 -0.00040 -0.00030 1.23963 D38 1.92959 0.00000 0.00005 0.00011 0.00016 1.92976 Item Value Threshold Converged? Maximum Force 0.000081 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.001100 0.001800 YES RMS Displacement 0.000275 0.001200 YES Predicted change in Energy=-2.760027D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.09 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0899 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0878 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5167 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0909 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5324 -DE/DX = 0.0 ! ! R7 R(5,15) 1.4206 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0965 -DE/DX = 0.0 ! ! R9 R(7,9) 1.4821 -DE/DX = 0.0 ! ! R10 R(7,18) 1.4493 -DE/DX = -0.0001 ! ! R11 R(9,10) 1.0814 -DE/DX = 0.0 ! ! R12 R(9,11) 1.4814 -DE/DX = 0.0 ! ! R13 R(11,12) 1.0897 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0923 -DE/DX = 0.0 ! ! R15 R(11,14) 1.0974 -DE/DX = 0.0 ! ! R16 R(15,16) 1.4228 -DE/DX = 0.0 ! ! R17 R(16,17) 0.9669 -DE/DX = 0.0 ! ! R18 R(18,19) 1.4312 -DE/DX = 0.0 ! ! R19 R(19,20) 0.9624 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.2734 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.7492 -DE/DX = 0.0 ! ! A3 A(1,2,5) 110.1584 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.6302 -DE/DX = 0.0 ! ! A5 A(3,2,5) 110.9415 -DE/DX = 0.0 ! ! A6 A(4,2,5) 110.0301 -DE/DX = 0.0 ! ! A7 A(2,5,6) 110.4755 -DE/DX = 0.0 ! ! A8 A(2,5,7) 111.6586 -DE/DX = 0.0 ! ! A9 A(2,5,15) 106.6273 -DE/DX = 0.0 ! ! A10 A(6,5,7) 108.8739 -DE/DX = 0.0 ! ! A11 A(6,5,15) 108.2366 -DE/DX = 0.0 ! ! A12 A(7,5,15) 110.9062 -DE/DX = 0.0 ! ! A13 A(5,7,8) 109.1405 -DE/DX = 0.0 ! ! A14 A(5,7,9) 113.8864 -DE/DX = 0.0 ! ! A15 A(5,7,18) 110.8771 -DE/DX = 0.0 ! ! A16 A(8,7,9) 110.6711 -DE/DX = 0.0 ! ! A17 A(8,7,18) 106.9535 -DE/DX = 0.0 ! ! A18 A(9,7,18) 105.0486 -DE/DX = 0.0 ! ! A19 A(7,9,10) 117.8045 -DE/DX = 0.0 ! ! A20 A(7,9,11) 121.297 -DE/DX = 0.0 ! ! A21 A(10,9,11) 119.9427 -DE/DX = 0.0 ! ! A22 A(9,11,12) 111.5938 -DE/DX = 0.0 ! ! A23 A(9,11,13) 111.5879 -DE/DX = 0.0 ! ! A24 A(9,11,14) 111.1841 -DE/DX = 0.0 ! ! A25 A(12,11,13) 108.614 -DE/DX = 0.0 ! ! A26 A(12,11,14) 106.9468 -DE/DX = 0.0 ! ! A27 A(13,11,14) 106.6728 -DE/DX = 0.0 ! ! A28 A(5,15,16) 109.4711 -DE/DX = 0.0 ! ! A29 A(15,16,17) 102.3382 -DE/DX = 0.0 ! ! A30 A(7,18,19) 108.577 -DE/DX = 0.0 ! ! A31 A(18,19,20) 100.9666 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) -65.069 -DE/DX = 0.0 ! ! D2 D(1,2,5,7) 56.2506 -DE/DX = 0.0 ! ! D3 D(1,2,5,15) 177.5353 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) 175.055 -DE/DX = 0.0 ! ! D5 D(3,2,5,7) -63.6253 -DE/DX = 0.0 ! ! D6 D(3,2,5,15) 57.6593 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 54.8172 -DE/DX = 0.0 ! ! D8 D(4,2,5,7) 176.1368 -DE/DX = 0.0 ! ! D9 D(4,2,5,15) -62.5785 -DE/DX = 0.0 ! ! D10 D(2,5,7,8) -60.5865 -DE/DX = 0.0 ! ! D11 D(2,5,7,9) 63.6331 -DE/DX = 0.0 ! ! D12 D(2,5,7,18) -178.1494 -DE/DX = 0.0 ! ! D13 D(6,5,7,8) 61.6575 -DE/DX = 0.0 ! ! D14 D(6,5,7,9) -174.123 -DE/DX = 0.0 ! ! D15 D(6,5,7,18) -55.9055 -DE/DX = 0.0 ! ! D16 D(15,5,7,8) -179.3549 -DE/DX = 0.0 ! ! D17 D(15,5,7,9) -55.1354 -DE/DX = 0.0 ! ! D18 D(15,5,7,18) 63.0821 -DE/DX = 0.0 ! ! D19 D(2,5,15,16) 154.7092 -DE/DX = 0.0 ! ! D20 D(6,5,15,16) 35.8424 -DE/DX = 0.0 ! ! D21 D(7,5,15,16) -83.5282 -DE/DX = 0.0 ! ! D22 D(5,7,9,10) 27.0033 -DE/DX = 0.0 ! ! D23 D(5,7,9,11) -164.1934 -DE/DX = 0.0 ! ! D24 D(8,7,9,10) 150.395 -DE/DX = 0.0 ! ! D25 D(8,7,9,11) -40.8017 -DE/DX = 0.0 ! ! D26 D(18,7,9,10) -94.5071 -DE/DX = 0.0 ! ! D27 D(18,7,9,11) 74.2962 -DE/DX = 0.0 ! ! D28 D(5,7,18,19) 69.2888 -DE/DX = 0.0 ! ! D29 D(8,7,18,19) -49.6017 -DE/DX = 0.0 ! ! D30 D(9,7,18,19) -167.2542 -DE/DX = 0.0 ! ! D31 D(7,9,11,12) 158.3415 -DE/DX = 0.0 ! ! D32 D(7,9,11,13) 36.6199 -DE/DX = 0.0 ! ! D33 D(7,9,11,14) -82.3441 -DE/DX = 0.0 ! ! D34 D(10,9,11,12) -33.0911 -DE/DX = 0.0 ! ! D35 D(10,9,11,13) -154.8127 -DE/DX = 0.0 ! ! D36 D(10,9,11,14) 86.2233 -DE/DX = 0.0 ! ! D37 D(5,15,16,17) 71.0429 -DE/DX = 0.0 ! ! D38 D(7,18,19,20) 110.5574 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.337853 -2.012353 2.016475 2 6 0 -0.818710 -2.013300 1.038288 3 1 0 -0.253003 -2.672492 0.380042 4 1 0 -1.826248 -2.409336 1.144360 5 6 0 -0.870573 -0.604012 0.479986 6 1 0 -1.510115 0.027940 1.097856 7 6 0 0.524259 0.025967 0.404175 8 1 0 0.951839 0.075177 1.412703 9 6 0 1.447842 -0.670660 -0.522223 10 1 0 1.015857 -1.212740 -1.352235 11 6 0 2.909455 -0.434150 -0.474040 12 1 0 3.464058 -1.258313 -0.921990 13 1 0 3.260338 -0.294085 0.550849 14 1 0 3.182763 0.473334 -1.027178 15 8 0 -1.454463 -0.699651 -0.811482 16 8 0 -2.063855 0.540829 -1.149505 17 1 0 -1.298884 1.113853 -1.295339 18 8 0 0.450402 1.386290 -0.090377 19 8 0 -0.177010 2.200140 0.905747 20 1 0 0.564546 2.742057 1.193097 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089988 0.000000 3 H 1.766605 1.089884 0.000000 4 H 1.770169 1.087763 1.768766 0.000000 5 C 2.151281 1.516734 2.161016 2.147999 0.000000 6 H 2.526035 2.155979 3.063971 2.458132 1.090936 7 C 2.738155 2.522752 2.808273 3.464601 1.532376 8 H 2.526979 2.763469 3.172966 3.736653 2.156952 9 C 3.381395 3.061884 2.777460 4.064500 2.526640 10 H 3.717541 3.117873 2.596471 3.967668 2.699296 11 C 4.386159 4.322044 3.967464 5.380284 3.902259 12 H 4.863916 4.770199 4.184702 5.794998 4.602464 13 H 4.248232 4.453306 4.246123 5.540749 4.143127 14 H 5.276096 5.144053 4.866310 6.173779 4.456652 15 O 3.311697 2.356163 2.599103 2.624226 1.420550 16 O 4.418286 3.586140 3.993011 3.744563 2.321600 17 H 4.654551 3.931344 4.270500 4.317766 2.507247 18 O 4.075652 3.800229 4.146056 4.595050 2.455929 19 O 4.359436 4.264085 4.901498 4.901447 2.919858 20 H 4.908837 4.954874 5.535953 5.679359 3.710023 6 7 8 9 10 6 H 0.000000 7 C 2.149389 0.000000 8 H 2.482454 1.096529 0.000000 9 C 3.444155 1.482062 2.132189 0.000000 10 H 3.731323 2.204777 3.050854 1.081379 0.000000 11 C 4.713490 2.583047 2.766130 1.481409 2.227811 12 H 5.520564 3.471384 3.679706 2.137821 2.486137 13 H 4.812498 2.758637 2.491649 2.139728 3.082750 14 H 5.170807 3.052302 3.329951 2.138610 2.764776 15 O 2.044029 2.433040 3.367142 2.916828 2.580341 16 O 2.370720 3.062244 3.984489 3.767387 3.549751 17 H 2.636514 2.719502 3.671252 3.365515 3.282422 18 O 2.664703 1.449315 2.056625 2.326460 2.943974 19 O 2.555881 2.338884 2.459019 3.594542 4.262530 20 H 3.417561 2.828633 2.703788 3.920353 4.724703 11 12 13 14 15 11 C 0.000000 12 H 1.089719 0.000000 13 H 1.092307 1.772144 0.000000 14 H 1.097354 1.757496 1.756451 0.000000 15 O 4.384990 4.951381 4.924407 4.788140 0.000000 16 O 5.112793 5.817775 5.651135 5.248478 1.422818 17 H 4.558614 5.334058 5.116366 4.535122 1.883380 18 O 3.083527 4.094829 3.336251 3.029336 2.915417 19 O 4.285973 5.344052 4.261745 4.243363 3.604102 20 H 4.285584 5.374358 4.110710 4.114825 4.465433 16 17 18 19 20 16 O 0.000000 17 H 0.966853 0.000000 18 O 2.856229 2.141531 0.000000 19 O 3.246160 2.698777 1.431175 0.000000 20 H 4.152310 3.509378 1.870412 0.962367 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 1 0 -0.397291 -2.000500 2.021483 2 6 0 -0.884470 -1.983646 1.046575 3 1 0 -0.345705 -2.660408 0.383571 4 1 0 -1.904030 -2.345733 1.158901 5 6 0 -0.892621 -0.572488 0.490652 6 1 0 -1.506365 0.079599 1.113742 7 6 0 0.522083 0.010328 0.406299 8 1 0 0.957844 0.043451 1.411978 9 6 0 1.415450 -0.715444 -0.527328 10 1 0 0.959898 -1.241307 -1.355170 11 6 0 2.884486 -0.528327 -0.488705 12 1 0 3.408014 -1.369940 -0.941579 13 1 0 3.246764 -0.401846 0.533984 14 1 0 3.184459 0.370363 -1.042383 15 8 0 -1.488065 -0.646287 -0.796967 16 8 0 -2.057618 0.614553 -1.129082 17 1 0 -1.274791 1.161754 -1.279273 18 8 0 0.490731 1.373182 -0.085796 19 8 0 -0.102226 2.206030 0.915717 20 1 0 0.659063 2.722212 1.198814 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7158755 1.3305405 0.9980571 ********************************************************************** 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 -- -19.32865 -19.32160 -19.30432 -19.29290 -10.35272 Alpha occ. eigenvalues -- -10.34195 -10.31191 -10.29213 -10.28451 -1.24773 Alpha occ. eigenvalues -- -1.22443 -1.03610 -1.00652 -0.89695 -0.85631 Alpha occ. eigenvalues -- -0.79089 -0.72358 -0.68189 -0.64073 -0.61475 Alpha occ. eigenvalues -- -0.59507 -0.57781 -0.55458 -0.53853 -0.52289 Alpha occ. eigenvalues -- -0.51338 -0.49154 -0.48970 -0.47784 -0.46171 Alpha occ. eigenvalues -- -0.45593 -0.42908 -0.41284 -0.39475 -0.36518 Alpha occ. eigenvalues -- -0.34168 -0.29817 Alpha virt. eigenvalues -- 0.02396 0.03245 0.03532 0.04247 0.05093 Alpha virt. eigenvalues -- 0.05532 0.05681 0.06158 0.06440 0.07640 Alpha virt. eigenvalues -- 0.08112 0.09323 0.10209 0.10618 0.10766 Alpha virt. eigenvalues -- 0.11341 0.11714 0.12189 0.12373 0.12793 Alpha virt. eigenvalues -- 0.13288 0.13676 0.13988 0.15092 0.15502 Alpha virt. eigenvalues -- 0.15603 0.15870 0.16391 0.16733 0.17600 Alpha virt. eigenvalues -- 0.18489 0.18846 0.20260 0.20305 0.20564 Alpha virt. eigenvalues -- 0.20732 0.21244 0.21878 0.22627 0.23319 Alpha virt. eigenvalues -- 0.23699 0.24231 0.24333 0.24875 0.25542 Alpha virt. eigenvalues -- 0.25767 0.26425 0.26473 0.27353 0.28059 Alpha virt. eigenvalues -- 0.28464 0.28892 0.29648 0.30441 0.30939 Alpha virt. eigenvalues -- 0.31315 0.31980 0.32326 0.32583 0.33314 Alpha virt. eigenvalues -- 0.33508 0.34204 0.34570 0.34958 0.35347 Alpha virt. eigenvalues -- 0.36110 0.36528 0.37434 0.37544 0.38076 Alpha virt. eigenvalues -- 0.38295 0.38929 0.39464 0.39945 0.40352 Alpha virt. eigenvalues -- 0.40704 0.41445 0.41786 0.41908 0.42396 Alpha virt. eigenvalues -- 0.42639 0.42838 0.44142 0.44545 0.45055 Alpha virt. eigenvalues -- 0.45432 0.45722 0.46147 0.46482 0.47066 Alpha virt. eigenvalues -- 0.47449 0.47759 0.48581 0.49380 0.49957 Alpha virt. eigenvalues -- 0.50315 0.50880 0.51042 0.51588 0.52394 Alpha virt. eigenvalues -- 0.53386 0.53894 0.54203 0.54841 0.55094 Alpha virt. eigenvalues -- 0.55497 0.55887 0.56622 0.57122 0.57503 Alpha virt. eigenvalues -- 0.59044 0.59530 0.59821 0.60921 0.61153 Alpha virt. eigenvalues -- 0.62177 0.62353 0.63127 0.64070 0.64524 Alpha virt. eigenvalues -- 0.64964 0.65639 0.66243 0.67594 0.68929 Alpha virt. eigenvalues -- 0.71027 0.71731 0.72093 0.72205 0.73759 Alpha virt. eigenvalues -- 0.74030 0.74878 0.75162 0.75867 0.76669 Alpha virt. eigenvalues -- 0.77121 0.78101 0.78397 0.78864 0.79602 Alpha virt. eigenvalues -- 0.80544 0.81356 0.81714 0.82399 0.82856 Alpha virt. eigenvalues -- 0.83189 0.83953 0.84687 0.85395 0.86173 Alpha virt. eigenvalues -- 0.86401 0.86827 0.87948 0.88012 0.89191 Alpha virt. eigenvalues -- 0.89578 0.90757 0.91241 0.92182 0.92459 Alpha virt. eigenvalues -- 0.92912 0.93487 0.94488 0.94650 0.95502 Alpha virt. eigenvalues -- 0.96340 0.96927 0.97374 0.97692 0.98078 Alpha virt. eigenvalues -- 0.99260 0.99804 0.99899 1.01031 1.01540 Alpha virt. eigenvalues -- 1.01835 1.02093 1.03402 1.04254 1.04748 Alpha virt. eigenvalues -- 1.05640 1.05843 1.06307 1.06800 1.07455 Alpha virt. eigenvalues -- 1.08614 1.09399 1.10282 1.10412 1.10736 Alpha virt. eigenvalues -- 1.11792 1.12101 1.13038 1.13340 1.14263 Alpha virt. eigenvalues -- 1.14523 1.15692 1.16092 1.16739 1.17834 Alpha virt. eigenvalues -- 1.17938 1.18475 1.19447 1.19594 1.20808 Alpha virt. eigenvalues -- 1.21558 1.22692 1.23871 1.24281 1.25163 Alpha virt. eigenvalues -- 1.25577 1.26164 1.26779 1.27277 1.28129 Alpha virt. eigenvalues -- 1.28674 1.29650 1.30773 1.31621 1.32427 Alpha virt. eigenvalues -- 1.34174 1.34448 1.35904 1.36603 1.36893 Alpha virt. eigenvalues -- 1.37572 1.39520 1.40499 1.41693 1.42250 Alpha virt. eigenvalues -- 1.42920 1.43277 1.43717 1.45418 1.45749 Alpha virt. eigenvalues -- 1.46270 1.47670 1.48253 1.48664 1.50034 Alpha virt. eigenvalues -- 1.50648 1.51267 1.51601 1.52246 1.53152 Alpha virt. eigenvalues -- 1.53789 1.54581 1.54887 1.55896 1.56678 Alpha virt. eigenvalues -- 1.57038 1.57850 1.58135 1.58382 1.59576 Alpha virt. eigenvalues -- 1.59719 1.60797 1.61651 1.62307 1.63498 Alpha virt. eigenvalues -- 1.64307 1.64943 1.65953 1.66500 1.67434 Alpha virt. eigenvalues -- 1.68238 1.68748 1.69650 1.70267 1.71338 Alpha virt. eigenvalues -- 1.71587 1.73416 1.73994 1.74591 1.75911 Alpha virt. eigenvalues -- 1.76658 1.77393 1.78511 1.79585 1.80065 Alpha virt. eigenvalues -- 1.81393 1.81670 1.82379 1.83332 1.83640 Alpha virt. eigenvalues -- 1.84308 1.85259 1.86102 1.87815 1.88090 Alpha virt. eigenvalues -- 1.89211 1.89263 1.91525 1.92160 1.93123 Alpha virt. eigenvalues -- 1.94568 1.95091 1.97817 1.99058 1.99684 Alpha virt. eigenvalues -- 1.99869 2.00917 2.02540 2.04219 2.04978 Alpha virt. eigenvalues -- 2.06219 2.07362 2.08765 2.09665 2.10523 Alpha virt. eigenvalues -- 2.11777 2.12008 2.12542 2.12986 2.14005 Alpha virt. eigenvalues -- 2.14585 2.15663 2.16667 2.18771 2.19443 Alpha virt. eigenvalues -- 2.21096 2.21558 2.22748 2.23410 2.25211 Alpha virt. eigenvalues -- 2.26365 2.27931 2.28103 2.28953 2.29529 Alpha virt. eigenvalues -- 2.31524 2.33476 2.35288 2.37253 2.38432 Alpha virt. eigenvalues -- 2.39884 2.40615 2.40778 2.42176 2.45099 Alpha virt. eigenvalues -- 2.46454 2.46917 2.48399 2.49658 2.51984 Alpha virt. eigenvalues -- 2.52897 2.53873 2.56710 2.57968 2.59277 Alpha virt. eigenvalues -- 2.59873 2.61657 2.64715 2.65845 2.66758 Alpha virt. eigenvalues -- 2.69514 2.72323 2.72994 2.74122 2.74758 Alpha virt. eigenvalues -- 2.75923 2.77880 2.79013 2.81126 2.84928 Alpha virt. eigenvalues -- 2.86964 2.87381 2.88557 2.90522 2.94401 Alpha virt. eigenvalues -- 2.94880 2.95974 2.97562 2.98190 3.01569 Alpha virt. eigenvalues -- 3.02778 3.04738 3.05356 3.07644 3.09764 Alpha virt. eigenvalues -- 3.10783 3.12561 3.14649 3.16817 3.18589 Alpha virt. eigenvalues -- 3.20550 3.21078 3.22361 3.22915 3.23920 Alpha virt. eigenvalues -- 3.25989 3.27655 3.29925 3.30097 3.32011 Alpha virt. eigenvalues -- 3.34557 3.35760 3.36673 3.39262 3.40119 Alpha virt. eigenvalues -- 3.41305 3.43567 3.44600 3.46214 3.46359 Alpha virt. eigenvalues -- 3.47892 3.48994 3.50289 3.51439 3.52859 Alpha virt. eigenvalues -- 3.53079 3.55637 3.56713 3.57423 3.58638 Alpha virt. eigenvalues -- 3.60020 3.62833 3.63730 3.64080 3.67101 Alpha virt. eigenvalues -- 3.67766 3.69079 3.69399 3.71608 3.72533 Alpha virt. eigenvalues -- 3.73984 3.75714 3.75981 3.76994 3.78929 Alpha virt. eigenvalues -- 3.79253 3.80332 3.82449 3.84117 3.86135 Alpha virt. eigenvalues -- 3.87112 3.89072 3.90476 3.90885 3.92063 Alpha virt. eigenvalues -- 3.93992 3.94207 3.96570 3.98322 3.99832 Alpha virt. eigenvalues -- 4.00748 4.03676 4.04588 4.05369 4.06127 Alpha virt. eigenvalues -- 4.06849 4.09272 4.10423 4.10695 4.12255 Alpha virt. eigenvalues -- 4.13287 4.14545 4.15101 4.16714 4.17397 Alpha virt. eigenvalues -- 4.19534 4.20347 4.21907 4.22749 4.24081 Alpha virt. eigenvalues -- 4.25867 4.25937 4.29438 4.31324 4.32659 Alpha virt. eigenvalues -- 4.33717 4.34781 4.36127 4.37185 4.38727 Alpha virt. eigenvalues -- 4.41019 4.43365 4.44491 4.45815 4.47220 Alpha virt. eigenvalues -- 4.48333 4.49491 4.51249 4.52480 4.53682 Alpha virt. eigenvalues -- 4.55188 4.56572 4.57273 4.60357 4.60891 Alpha virt. eigenvalues -- 4.61593 4.62147 4.65209 4.66061 4.69524 Alpha virt. eigenvalues -- 4.70104 4.70932 4.73108 4.73896 4.74917 Alpha virt. eigenvalues -- 4.75971 4.80300 4.82037 4.83386 4.83608 Alpha virt. eigenvalues -- 4.86489 4.87955 4.90323 4.91705 4.94303 Alpha virt. eigenvalues -- 4.96737 4.98490 5.00014 5.01890 5.02558 Alpha virt. eigenvalues -- 5.04264 5.04810 5.06228 5.07009 5.08446 Alpha virt. eigenvalues -- 5.10158 5.11259 5.13782 5.14251 5.16220 Alpha virt. eigenvalues -- 5.16913 5.18319 5.21825 5.22842 5.23758 Alpha virt. eigenvalues -- 5.24498 5.26578 5.27875 5.29458 5.29843 Alpha virt. eigenvalues -- 5.30957 5.32306 5.35868 5.38808 5.40577 Alpha virt. eigenvalues -- 5.41926 5.44895 5.49010 5.54065 5.54663 Alpha virt. eigenvalues -- 5.55416 5.58102 5.62452 5.64546 5.66189 Alpha virt. eigenvalues -- 5.71549 5.75481 5.78589 5.82032 5.85525 Alpha virt. eigenvalues -- 5.90097 5.92144 5.92958 5.95333 5.97239 Alpha virt. eigenvalues -- 6.00478 6.02420 6.06544 6.06901 6.13866 Alpha virt. eigenvalues -- 6.15939 6.28089 6.30507 6.32686 6.35883 Alpha virt. eigenvalues -- 6.39858 6.43018 6.45038 6.48022 6.49383 Alpha virt. eigenvalues -- 6.50437 6.53264 6.53527 6.55216 6.57884 Alpha virt. eigenvalues -- 6.61626 6.63916 6.65659 6.74257 6.75919 Alpha virt. eigenvalues -- 6.76471 6.78333 6.79438 6.81506 6.88029 Alpha virt. eigenvalues -- 6.90536 6.94061 6.97018 6.98448 6.98976 Alpha virt. eigenvalues -- 7.01722 7.01944 7.03717 7.07020 7.09119 Alpha virt. eigenvalues -- 7.10231 7.12158 7.14501 7.18918 7.20954 Alpha virt. eigenvalues -- 7.26682 7.31011 7.35792 7.41152 7.44487 Alpha virt. eigenvalues -- 7.49046 7.57902 7.68320 7.70952 7.76216 Alpha virt. eigenvalues -- 7.80628 7.86367 8.18702 8.22707 8.31549 Alpha virt. eigenvalues -- 8.39852 15.02690 15.32879 15.36582 15.75278 Alpha virt. eigenvalues -- 16.66050 17.11099 17.73984 18.44655 19.34968 Beta occ. eigenvalues -- -19.32721 -19.32101 -19.30426 -19.29291 -10.35346 Beta occ. eigenvalues -- -10.34188 -10.30099 -10.29280 -10.28440 -1.24515 Beta occ. eigenvalues -- -1.22418 -1.03221 -1.00592 -0.88135 -0.85205 Beta occ. eigenvalues -- -0.78818 -0.71614 -0.67136 -0.63540 -0.61130 Beta occ. eigenvalues -- -0.59111 -0.57561 -0.54943 -0.53700 -0.52124 Beta occ. eigenvalues -- -0.49890 -0.48854 -0.48694 -0.47633 -0.45852 Beta occ. eigenvalues -- -0.45295 -0.42583 -0.41172 -0.39217 -0.36423 Beta occ. eigenvalues -- -0.34081 Beta virt. eigenvalues -- -0.01064 0.02558 0.03390 0.03687 0.04399 Beta virt. eigenvalues -- 0.05344 0.05614 0.05910 0.06344 0.06553 Beta virt. eigenvalues -- 0.07808 0.08266 0.09605 0.10339 0.10683 Beta virt. eigenvalues -- 0.11157 0.11459 0.11769 0.12340 0.12577 Beta virt. eigenvalues -- 0.13085 0.13443 0.13785 0.14143 0.15216 Beta virt. eigenvalues -- 0.15633 0.15784 0.15993 0.16507 0.16940 Beta virt. eigenvalues -- 0.17878 0.18670 0.18928 0.20343 0.20370 Beta virt. eigenvalues -- 0.20662 0.20831 0.21589 0.22072 0.22802 Beta virt. eigenvalues -- 0.23392 0.23825 0.24359 0.24384 0.24935 Beta virt. eigenvalues -- 0.25855 0.25885 0.26554 0.26737 0.27458 Beta virt. eigenvalues -- 0.28146 0.28630 0.29021 0.29895 0.30553 Beta virt. eigenvalues -- 0.31027 0.31380 0.32068 0.32505 0.32661 Beta virt. eigenvalues -- 0.33363 0.33621 0.34361 0.34752 0.35415 Beta virt. eigenvalues -- 0.35470 0.36265 0.36738 0.37507 0.37733 Beta virt. eigenvalues -- 0.38232 0.38406 0.39210 0.39520 0.39994 Beta virt. eigenvalues -- 0.40411 0.40848 0.41580 0.41936 0.42262 Beta virt. eigenvalues -- 0.42536 0.42705 0.42979 0.44251 0.44591 Beta virt. eigenvalues -- 0.45154 0.45478 0.45744 0.46340 0.46604 Beta virt. eigenvalues -- 0.47307 0.47503 0.47795 0.48598 0.49475 Beta virt. eigenvalues -- 0.50004 0.50348 0.50946 0.51148 0.51732 Beta virt. eigenvalues -- 0.52437 0.53440 0.53952 0.54234 0.55002 Beta virt. eigenvalues -- 0.55253 0.55597 0.56114 0.56721 0.57176 Beta virt. eigenvalues -- 0.57574 0.59081 0.59562 0.59996 0.60945 Beta virt. eigenvalues -- 0.61197 0.62248 0.62418 0.63170 0.64109 Beta virt. eigenvalues -- 0.64651 0.65054 0.65599 0.66256 0.67961 Beta virt. eigenvalues -- 0.68873 0.70976 0.71749 0.72169 0.72233 Beta virt. eigenvalues -- 0.73832 0.74152 0.74939 0.75225 0.75951 Beta virt. eigenvalues -- 0.76761 0.77250 0.78254 0.78546 0.78914 Beta virt. eigenvalues -- 0.79600 0.80602 0.81407 0.81779 0.82492 Beta virt. eigenvalues -- 0.82891 0.83276 0.83988 0.84858 0.85496 Beta virt. eigenvalues -- 0.86210 0.86416 0.86837 0.88024 0.88242 Beta virt. eigenvalues -- 0.89169 0.89689 0.90802 0.91254 0.92320 Beta virt. eigenvalues -- 0.92670 0.93002 0.93533 0.94534 0.94824 Beta virt. eigenvalues -- 0.95532 0.96422 0.96920 0.97574 0.97777 Beta virt. eigenvalues -- 0.98067 0.99347 0.99893 0.99966 1.01061 Beta virt. eigenvalues -- 1.01554 1.01898 1.02110 1.03483 1.04280 Beta virt. eigenvalues -- 1.04806 1.05651 1.05837 1.06314 1.06800 Beta virt. eigenvalues -- 1.07478 1.08715 1.09539 1.10320 1.10416 Beta virt. eigenvalues -- 1.10744 1.11880 1.12145 1.13041 1.13352 Beta virt. eigenvalues -- 1.14249 1.14570 1.15698 1.16172 1.16761 Beta virt. eigenvalues -- 1.17816 1.18168 1.18488 1.19503 1.19694 Beta virt. eigenvalues -- 1.20835 1.21579 1.22696 1.23888 1.24221 Beta virt. eigenvalues -- 1.25185 1.25648 1.26143 1.26819 1.27214 Beta virt. eigenvalues -- 1.28135 1.28732 1.29661 1.31078 1.31622 Beta virt. eigenvalues -- 1.32483 1.34322 1.34475 1.35863 1.36598 Beta virt. eigenvalues -- 1.36862 1.37725 1.39567 1.40547 1.41722 Beta virt. eigenvalues -- 1.42354 1.42936 1.43235 1.43750 1.45460 Beta virt. eigenvalues -- 1.45843 1.46269 1.47806 1.48265 1.48762 Beta virt. eigenvalues -- 1.50062 1.50779 1.51306 1.51695 1.52427 Beta virt. eigenvalues -- 1.53325 1.53821 1.54746 1.54933 1.55937 Beta virt. eigenvalues -- 1.56826 1.57209 1.57989 1.58230 1.58573 Beta virt. eigenvalues -- 1.59630 1.59841 1.60837 1.61838 1.62332 Beta virt. eigenvalues -- 1.63625 1.64464 1.65083 1.66047 1.66820 Beta virt. eigenvalues -- 1.67516 1.68395 1.68991 1.69797 1.70530 Beta virt. eigenvalues -- 1.71562 1.71656 1.73580 1.74086 1.74622 Beta virt. eigenvalues -- 1.76055 1.76751 1.77475 1.78686 1.79804 Beta virt. eigenvalues -- 1.80320 1.81454 1.82070 1.82384 1.83388 Beta virt. eigenvalues -- 1.83692 1.84482 1.85388 1.86490 1.87908 Beta virt. eigenvalues -- 1.88307 1.89239 1.89393 1.91716 1.92333 Beta virt. eigenvalues -- 1.93182 1.94657 1.95295 1.97855 1.99201 Beta virt. eigenvalues -- 1.99822 2.00013 2.01176 2.02745 2.04300 Beta virt. eigenvalues -- 2.05088 2.06470 2.07489 2.09124 2.09745 Beta virt. eigenvalues -- 2.10620 2.11771 2.12194 2.12660 2.13372 Beta virt. eigenvalues -- 2.14118 2.14785 2.15801 2.16819 2.18836 Beta virt. eigenvalues -- 2.19657 2.21372 2.21862 2.22949 2.23563 Beta virt. eigenvalues -- 2.25260 2.26398 2.28087 2.28318 2.29038 Beta virt. eigenvalues -- 2.29751 2.31734 2.33645 2.35397 2.37296 Beta virt. eigenvalues -- 2.38554 2.40021 2.40776 2.40842 2.42366 Beta virt. eigenvalues -- 2.45325 2.46653 2.47351 2.48657 2.49708 Beta virt. eigenvalues -- 2.52175 2.53158 2.53949 2.56910 2.58044 Beta virt. eigenvalues -- 2.59347 2.60070 2.61762 2.64781 2.66012 Beta virt. eigenvalues -- 2.66893 2.69742 2.72502 2.73123 2.74363 Beta virt. eigenvalues -- 2.74791 2.76001 2.77955 2.79126 2.81259 Beta virt. eigenvalues -- 2.85103 2.87280 2.87518 2.88775 2.90844 Beta virt. eigenvalues -- 2.94645 2.94998 2.96311 2.97806 2.98294 Beta virt. eigenvalues -- 3.02063 3.03023 3.05004 3.06164 3.08448 Beta virt. eigenvalues -- 3.09889 3.11211 3.12897 3.14790 3.16985 Beta virt. eigenvalues -- 3.19304 3.20848 3.21328 3.22677 3.23229 Beta virt. eigenvalues -- 3.24294 3.26475 3.27780 3.30284 3.30965 Beta virt. eigenvalues -- 3.32770 3.34952 3.36353 3.36936 3.39907 Beta virt. eigenvalues -- 3.40845 3.41766 3.43835 3.45059 3.46456 Beta virt. eigenvalues -- 3.46516 3.48567 3.49263 3.50580 3.51560 Beta virt. eigenvalues -- 3.53041 3.53304 3.56124 3.57538 3.58308 Beta virt. eigenvalues -- 3.59369 3.60625 3.63169 3.64144 3.64483 Beta virt. eigenvalues -- 3.67483 3.68392 3.69502 3.69680 3.71979 Beta virt. eigenvalues -- 3.73261 3.74158 3.76132 3.76266 3.77803 Beta virt. eigenvalues -- 3.79340 3.79913 3.80781 3.83514 3.84355 Beta virt. eigenvalues -- 3.86571 3.87375 3.89416 3.90734 3.91835 Beta virt. eigenvalues -- 3.92676 3.94187 3.94983 3.96956 3.98615 Beta virt. eigenvalues -- 4.00366 4.01312 4.04039 4.04933 4.05540 Beta virt. eigenvalues -- 4.06460 4.07169 4.09480 4.10831 4.10996 Beta virt. eigenvalues -- 4.12452 4.13562 4.14847 4.15550 4.17016 Beta virt. eigenvalues -- 4.17649 4.20114 4.20730 4.22498 4.22932 Beta virt. eigenvalues -- 4.24349 4.26058 4.26240 4.29678 4.31662 Beta virt. eigenvalues -- 4.32922 4.34114 4.34962 4.36452 4.37467 Beta virt. eigenvalues -- 4.39220 4.41101 4.43581 4.44948 4.46258 Beta virt. eigenvalues -- 4.47519 4.48517 4.49789 4.51460 4.53002 Beta virt. eigenvalues -- 4.53871 4.55352 4.56792 4.57476 4.60695 Beta virt. eigenvalues -- 4.61326 4.61960 4.62510 4.65478 4.66249 Beta virt. eigenvalues -- 4.69809 4.70401 4.71276 4.73460 4.74093 Beta virt. eigenvalues -- 4.75230 4.76221 4.80564 4.82152 4.83708 Beta virt. eigenvalues -- 4.84002 4.86760 4.88086 4.90480 4.91936 Beta virt. eigenvalues -- 4.94508 4.96923 4.98762 5.00208 5.02072 Beta virt. eigenvalues -- 5.02730 5.04430 5.05060 5.06561 5.07645 Beta virt. eigenvalues -- 5.08545 5.10935 5.11379 5.14082 5.14447 Beta virt. eigenvalues -- 5.16302 5.17037 5.18710 5.21978 5.23091 Beta virt. eigenvalues -- 5.23852 5.24770 5.26925 5.28188 5.29584 Beta virt. eigenvalues -- 5.29955 5.31116 5.32450 5.35994 5.38953 Beta virt. eigenvalues -- 5.40753 5.42189 5.45187 5.49336 5.54246 Beta virt. eigenvalues -- 5.54901 5.55546 5.58261 5.62581 5.64810 Beta virt. eigenvalues -- 5.66315 5.71724 5.75581 5.79007 5.82431 Beta virt. eigenvalues -- 5.85753 5.90241 5.92291 5.93101 5.95597 Beta virt. eigenvalues -- 5.97514 6.00817 6.02554 6.06756 6.07191 Beta virt. eigenvalues -- 6.13979 6.15951 6.28195 6.30808 6.32752 Beta virt. eigenvalues -- 6.36114 6.39885 6.43193 6.45118 6.48130 Beta virt. eigenvalues -- 6.49568 6.50526 6.53362 6.53592 6.55287 Beta virt. eigenvalues -- 6.57955 6.61649 6.64087 6.65697 6.74332 Beta virt. eigenvalues -- 6.75987 6.76504 6.78499 6.79538 6.81533 Beta virt. eigenvalues -- 6.88123 6.90633 6.94079 6.97102 6.98574 Beta virt. eigenvalues -- 6.99046 7.01783 7.02083 7.03752 7.07187 Beta virt. eigenvalues -- 7.09180 7.10317 7.12196 7.14624 7.18971 Beta virt. eigenvalues -- 7.21073 7.26849 7.31184 7.35915 7.41172 Beta virt. eigenvalues -- 7.44642 7.49130 7.58096 7.68342 7.71166 Beta virt. eigenvalues -- 7.76232 7.80809 7.86399 8.18870 8.22722 Beta virt. eigenvalues -- 8.31706 8.39867 15.02866 15.32901 15.36803 Beta virt. eigenvalues -- 15.75300 16.67410 17.11096 17.73996 18.44716 Beta virt. eigenvalues -- 19.35404 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.363009 0.398038 -0.003531 -0.016634 -0.008206 0.004361 2 C 0.398038 6.560048 0.336581 0.545063 -0.394129 -0.338635 3 H -0.003531 0.336581 0.397897 -0.023640 0.008313 0.003063 4 H -0.016634 0.545063 -0.023640 0.474840 -0.118249 -0.076895 5 C -0.008206 -0.394129 0.008313 -0.118249 5.908274 0.323422 6 H 0.004361 -0.338635 0.003063 -0.076895 0.323422 0.821907 7 C 0.012364 0.085121 -0.054023 0.013908 -0.241337 -0.150205 8 H 0.000280 -0.025537 0.006583 -0.007193 -0.041743 0.020948 9 C -0.018628 -0.031059 -0.019321 0.010182 0.094236 0.053275 10 H 0.000011 -0.055593 0.007190 -0.007095 -0.005536 0.022526 11 C 0.001045 0.000255 0.002707 -0.001606 -0.018646 -0.002814 12 H 0.000148 0.001126 -0.000096 -0.000206 -0.002043 -0.000241 13 H 0.000412 -0.000280 0.000197 -0.000030 0.004459 0.000145 14 H 0.000050 -0.001764 -0.000382 -0.000018 -0.001528 -0.000168 15 O -0.003627 0.084366 0.015941 0.030717 -0.155461 -0.151869 16 O 0.002363 -0.005632 -0.004144 -0.002837 -0.023402 -0.030226 17 H 0.000481 0.011475 -0.000634 0.000952 0.041624 -0.020177 18 O 0.000111 -0.000242 0.005162 -0.002790 -0.004019 0.005981 19 O -0.001322 0.002421 -0.000736 0.001431 0.084030 -0.057773 20 H -0.000074 -0.001537 -0.000010 -0.000189 -0.010604 0.005287 7 8 9 10 11 12 1 H 0.012364 0.000280 -0.018628 0.000011 0.001045 0.000148 2 C 0.085121 -0.025537 -0.031059 -0.055593 0.000255 0.001126 3 H -0.054023 0.006583 -0.019321 0.007190 0.002707 -0.000096 4 H 0.013908 -0.007193 0.010182 -0.007095 -0.001606 -0.000206 5 C -0.241337 -0.041743 0.094236 -0.005536 -0.018646 -0.002043 6 H -0.150205 0.020948 0.053275 0.022526 -0.002814 -0.000241 7 C 5.942807 0.296388 -0.385705 0.002494 -0.006808 0.003375 8 H 0.296388 0.721007 -0.240799 0.049960 0.012638 -0.010109 9 C -0.385705 -0.240799 7.270976 0.061347 -0.150766 -0.046981 10 H 0.002494 0.049960 0.061347 0.664889 -0.082702 -0.035895 11 C -0.006808 0.012638 -0.150766 -0.082702 6.027180 0.433353 12 H 0.003375 -0.010109 -0.046981 -0.035895 0.433353 0.404056 13 H -0.023605 0.009477 0.021340 0.005363 0.378837 -0.021101 14 H -0.007861 -0.004579 -0.009330 -0.010459 0.384047 0.001673 15 O 0.065736 0.010900 0.033165 -0.013216 -0.002953 -0.000180 16 O -0.013828 -0.006211 -0.017601 0.008644 -0.001461 -0.000199 17 H -0.050125 -0.003683 0.008849 -0.009734 0.003578 0.000033 18 O 0.032948 -0.113262 -0.053497 -0.019264 -0.000022 0.008772 19 O -0.116764 0.005024 0.008343 -0.004946 -0.000791 -0.000090 20 H -0.003259 0.029798 -0.001527 0.001410 0.000739 0.000017 13 14 15 16 17 18 1 H 0.000412 0.000050 -0.003627 0.002363 0.000481 0.000111 2 C -0.000280 -0.001764 0.084366 -0.005632 0.011475 -0.000242 3 H 0.000197 -0.000382 0.015941 -0.004144 -0.000634 0.005162 4 H -0.000030 -0.000018 0.030717 -0.002837 0.000952 -0.002790 5 C 0.004459 -0.001528 -0.155461 -0.023402 0.041624 -0.004019 6 H 0.000145 -0.000168 -0.151869 -0.030226 -0.020177 0.005981 7 C -0.023605 -0.007861 0.065736 -0.013828 -0.050125 0.032948 8 H 0.009477 -0.004579 0.010900 -0.006211 -0.003683 -0.113262 9 C 0.021340 -0.009330 0.033165 -0.017601 0.008849 -0.053497 10 H 0.005363 -0.010459 -0.013216 0.008644 -0.009734 -0.019264 11 C 0.378837 0.384047 -0.002953 -0.001461 0.003578 -0.000022 12 H -0.021101 0.001673 -0.000180 -0.000199 0.000033 0.008772 13 H 0.372671 0.012607 -0.000018 0.000061 0.000341 -0.014954 14 H 0.012607 0.341236 0.001083 -0.000360 0.000415 0.001982 15 O -0.000018 0.001083 8.801147 -0.232164 0.036126 -0.008954 16 O 0.000061 -0.000360 -0.232164 8.562338 0.173654 -0.000083 17 H 0.000341 0.000415 0.036126 0.173654 0.569454 0.000257 18 O -0.014954 0.001982 -0.008954 -0.000083 0.000257 8.813977 19 O -0.000036 -0.001332 -0.004877 0.010678 0.012221 -0.213863 20 H -0.000813 -0.000439 0.000885 -0.002232 -0.002016 0.009273 19 20 1 H -0.001322 -0.000074 2 C 0.002421 -0.001537 3 H -0.000736 -0.000010 4 H 0.001431 -0.000189 5 C 0.084030 -0.010604 6 H -0.057773 0.005287 7 C -0.116764 -0.003259 8 H 0.005024 0.029798 9 C 0.008343 -0.001527 10 H -0.004946 0.001410 11 C -0.000791 0.000739 12 H -0.000090 0.000017 13 H -0.000036 -0.000813 14 H -0.001332 -0.000439 15 O -0.004877 0.000885 16 O 0.010678 -0.002232 17 H 0.012221 -0.002016 18 O -0.213863 0.009273 19 O 8.410577 0.165454 20 H 0.165454 0.659970 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.001766 0.002129 0.001100 -0.004637 0.000619 -0.001106 2 C 0.002129 0.019074 0.002501 -0.004352 -0.004637 0.000408 3 H 0.001100 0.002501 -0.000239 -0.003440 0.000540 -0.000519 4 H -0.004637 -0.004352 -0.003440 0.014379 -0.003916 0.002142 5 C 0.000619 -0.004637 0.000540 -0.003916 0.011955 0.003079 6 H -0.001106 0.000408 -0.000519 0.002142 0.003079 -0.001629 7 C 0.001865 0.003640 0.004024 -0.005269 -0.005635 -0.000169 8 H 0.002169 0.005326 0.000834 -0.001716 -0.009840 -0.002732 9 C -0.006340 -0.005271 -0.008154 0.011239 -0.017668 -0.001072 10 H -0.000011 -0.002160 -0.001032 0.000098 0.002887 -0.000698 11 C 0.000220 0.000099 0.000500 -0.000933 -0.002416 0.000181 12 H 0.000048 0.000256 0.000355 -0.000101 -0.000189 0.000027 13 H -0.000024 -0.000465 -0.000090 -0.000002 0.000339 -0.000065 14 H -0.000056 -0.000206 -0.000358 0.000063 0.000250 0.000014 15 O -0.000346 0.000090 -0.001045 0.000171 0.004344 -0.000115 16 O 0.000116 0.000007 0.000153 -0.000183 0.000131 0.000248 17 H -0.000031 -0.000186 -0.000095 0.000067 0.000424 -0.000004 18 O -0.000460 -0.002513 -0.000589 0.000290 0.015723 0.002292 19 O 0.000269 0.001175 0.000326 -0.000217 -0.005512 -0.000913 20 H 0.000026 0.000096 0.000035 -0.000029 -0.000348 0.000005 7 8 9 10 11 12 1 H 0.001865 0.002169 -0.006340 -0.000011 0.000220 0.000048 2 C 0.003640 0.005326 -0.005271 -0.002160 0.000099 0.000256 3 H 0.004024 0.000834 -0.008154 -0.001032 0.000500 0.000355 4 H -0.005269 -0.001716 0.011239 0.000098 -0.000933 -0.000101 5 C -0.005635 -0.009840 -0.017668 0.002887 -0.002416 -0.000189 6 H -0.000169 -0.002732 -0.001072 -0.000698 0.000181 0.000027 7 C -0.065424 0.036124 0.013489 0.020248 0.024607 0.000619 8 H 0.036124 0.046304 -0.050565 0.003613 0.003790 -0.000231 9 C 0.013489 -0.050565 1.263682 -0.073202 -0.085287 0.007621 10 H 0.020248 0.003613 -0.073202 -0.067395 0.009970 -0.000082 11 C 0.024607 0.003790 -0.085287 0.009970 -0.046634 0.005956 12 H 0.000619 -0.000231 0.007621 -0.000082 0.005956 0.005176 13 H 0.003398 0.001313 -0.011547 -0.000609 0.002057 0.004150 14 H -0.003602 -0.000560 -0.009634 0.000293 0.020491 -0.003449 15 O -0.007412 -0.000087 0.002753 0.000277 -0.000336 -0.000074 16 O -0.000388 0.000026 0.000033 -0.000179 -0.000021 0.000004 17 H 0.000132 0.000056 -0.001220 0.000140 -0.000140 -0.000014 18 O -0.032554 -0.025545 0.004882 -0.001893 0.004500 -0.000326 19 O 0.008394 0.007722 -0.001538 0.000236 -0.000179 0.000095 20 H 0.000652 0.000071 0.000320 0.000038 -0.000254 0.000019 13 14 15 16 17 18 1 H -0.000024 -0.000056 -0.000346 0.000116 -0.000031 -0.000460 2 C -0.000465 -0.000206 0.000090 0.000007 -0.000186 -0.002513 3 H -0.000090 -0.000358 -0.001045 0.000153 -0.000095 -0.000589 4 H -0.000002 0.000063 0.000171 -0.000183 0.000067 0.000290 5 C 0.000339 0.000250 0.004344 0.000131 0.000424 0.015723 6 H -0.000065 0.000014 -0.000115 0.000248 -0.000004 0.002292 7 C 0.003398 -0.003602 -0.007412 -0.000388 0.000132 -0.032554 8 H 0.001313 -0.000560 -0.000087 0.000026 0.000056 -0.025545 9 C -0.011547 -0.009634 0.002753 0.000033 -0.001220 0.004882 10 H -0.000609 0.000293 0.000277 -0.000179 0.000140 -0.001893 11 C 0.002057 0.020491 -0.000336 -0.000021 -0.000140 0.004500 12 H 0.004150 -0.003449 -0.000074 0.000004 -0.000014 -0.000326 13 H -0.003301 0.001445 0.000067 -0.000011 0.000012 0.001070 14 H 0.001445 0.040560 0.000040 0.000005 0.000048 0.000379 15 O 0.000067 0.000040 0.003135 0.000435 0.000468 0.000214 16 O -0.000011 0.000005 0.000435 0.000027 0.000102 -0.000504 17 H 0.000012 0.000048 0.000468 0.000102 -0.000917 0.000546 18 O 0.001070 0.000379 0.000214 -0.000504 0.000546 0.088254 19 O -0.000207 -0.000510 -0.000333 0.000208 0.000032 -0.017635 20 H -0.000023 -0.000130 -0.000040 0.000025 -0.000067 -0.001030 19 20 1 H 0.000269 0.000026 2 C 0.001175 0.000096 3 H 0.000326 0.000035 4 H -0.000217 -0.000029 5 C -0.005512 -0.000348 6 H -0.000913 0.000005 7 C 0.008394 0.000652 8 H 0.007722 0.000071 9 C -0.001538 0.000320 10 H 0.000236 0.000038 11 C -0.000179 -0.000254 12 H 0.000095 0.000019 13 H -0.000207 -0.000023 14 H -0.000510 -0.000130 15 O -0.000333 -0.000040 16 O 0.000208 0.000025 17 H 0.000032 -0.000067 18 O -0.017635 -0.001030 19 O 0.034508 0.002302 20 H 0.002302 -0.001564 Mulliken charges and spin densities: 1 2 1 H 0.269349 -0.002685 2 C -1.170086 0.015010 3 H 0.322885 -0.005195 4 H 0.180288 0.003653 5 C 0.560545 -0.009869 6 H 0.568089 -0.000626 7 C 0.598378 -0.003262 8 H 0.290111 0.016072 9 C -0.586500 1.032521 10 H 0.420606 -0.109461 11 C -0.975812 -0.063828 12 H 0.264588 0.019860 13 H 0.254924 -0.002493 14 H 0.295127 0.045083 15 O -0.506749 0.002205 16 O -0.417359 0.000233 17 H 0.226910 -0.000646 18 O -0.447512 0.035099 19 O -0.297651 0.028223 20 H 0.149868 0.000104 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.397564 0.010784 5 C 1.128634 -0.010495 7 C 0.888489 0.012811 9 C -0.165894 0.923060 11 C -0.161173 -0.001378 15 O -0.506749 0.002205 16 O -0.190449 -0.000413 18 O -0.447512 0.035099 19 O -0.147783 0.028327 Electronic spatial extent (au): = 1330.8792 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.7093 Y= -0.0171 Z= 2.1669 Tot= 4.2959 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.6321 YY= -51.0443 ZZ= -53.5076 XY= 2.5094 XZ= -2.5227 YZ= 0.7106 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.5708 YY= 3.0171 ZZ= 0.5537 XY= 2.5094 XZ= -2.5227 YZ= 0.7106 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 8.4323 YYY= 28.4381 ZZZ= 0.3500 XYY= 4.0385 XXY= 3.3492 XXZ= 7.5494 XZZ= 2.7983 YZZ= 9.1431 YYZ= 4.9185 XYZ= 8.3926 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -853.2891 YYYY= -523.6360 ZZZZ= -272.5138 XXXY= 9.0906 XXXZ= -13.7065 YYYX= 28.3148 YYYZ= 34.4205 ZZZX= 11.2658 ZZZY= 9.3429 XXYY= -226.4540 XXZZ= -187.9649 YYZZ= -124.4710 XXYZ= 5.9158 YYXZ= 13.4200 ZZXY= 2.6997 N-N= 5.084578892126D+02 E-N=-2.184315343950D+03 KE= 4.949974683362D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) -0.00006 -0.27289 -0.09737 -0.09103 2 C(13) 0.00511 5.74353 2.04943 1.91583 3 H(1) 0.00079 3.54597 1.26529 1.18281 4 H(1) 0.00074 3.29479 1.17566 1.09902 5 C(13) 0.00227 2.55706 0.91242 0.85294 6 H(1) 0.00041 1.83480 0.65470 0.61202 7 C(13) -0.01489 -16.73838 -5.97267 -5.58332 8 H(1) 0.00696 31.08933 11.09345 10.37029 9 C(13) 0.03565 40.08233 14.30237 13.37003 10 H(1) -0.01310 -58.53331 -20.88614 -19.52461 11 C(13) -0.02636 -29.63605 -10.57488 -9.88552 12 H(1) 0.00684 30.58340 10.91292 10.20152 13 H(1) 0.00781 34.91809 12.45964 11.64742 14 H(1) 0.03027 135.30052 48.27859 45.13139 15 O(17) 0.00051 -0.30661 -0.10940 -0.10227 16 O(17) 0.00010 -0.06265 -0.02235 -0.02090 17 H(1) 0.00003 0.11407 0.04070 0.03805 18 O(17) 0.14430 -87.47469 -31.21314 -29.17842 19 O(17) 0.00120 -0.72782 -0.25970 -0.24278 20 H(1) -0.00027 -1.19944 -0.42799 -0.40009 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.000272 -0.002803 0.003075 2 Atom 0.005839 -0.005925 0.000085 3 Atom 0.003674 0.002093 -0.005767 4 Atom 0.002682 -0.001198 -0.001484 5 Atom 0.013760 -0.007275 -0.006486 6 Atom 0.003329 -0.001984 -0.001345 7 Atom -0.000434 -0.002562 0.002996 8 Atom -0.009058 -0.002472 0.011530 9 Atom -0.548758 0.539241 0.009518 10 Atom -0.048642 0.014010 0.034632 11 Atom 0.007181 0.003824 -0.011005 12 Atom 0.013607 -0.007598 -0.006009 13 Atom 0.010351 -0.006738 -0.003614 14 Atom 0.008832 -0.001358 -0.007474 15 Atom 0.016982 -0.008616 -0.008366 16 Atom 0.003082 -0.001784 -0.001298 17 Atom 0.003963 -0.000980 -0.002983 18 Atom -0.083044 0.068543 0.014501 19 Atom -0.011227 0.047459 -0.036232 20 Atom 0.000416 0.003113 -0.003529 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.002179 -0.004763 -0.002673 2 Atom 0.001825 -0.010869 -0.000426 3 Atom 0.008618 -0.005487 -0.002708 4 Atom 0.002328 -0.002007 -0.000751 5 Atom -0.003286 -0.007077 0.000109 6 Atom -0.001526 -0.003712 0.001029 7 Atom -0.004990 -0.010736 0.007682 8 Atom -0.003869 -0.006869 0.009158 9 Atom -0.035714 0.027014 -0.777325 10 Atom 0.028687 0.045522 0.021186 11 Atom 0.006266 -0.001136 -0.012412 12 Atom -0.006734 -0.005671 0.001582 13 Atom 0.003869 0.010152 0.003190 14 Atom 0.009700 -0.004485 -0.005123 15 Atom 0.002533 -0.005759 -0.002458 16 Atom -0.001290 0.000608 -0.001038 17 Atom -0.004328 0.002148 -0.000984 18 Atom -0.001309 0.029224 -0.116555 19 Atom -0.066859 -0.040020 0.061892 20 Atom 0.001053 0.000465 0.005028 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0041 -2.166 -0.773 -0.723 -0.5434 0.8380 -0.0488 1 H(1) Bbb -0.0035 -1.883 -0.672 -0.628 0.6306 0.4459 0.6352 Bcc 0.0076 4.049 1.445 1.351 -0.5541 -0.3144 0.7708 Baa -0.0085 -1.144 -0.408 -0.382 0.5997 -0.2992 0.7422 2 C(13) Bbb -0.0058 -0.782 -0.279 -0.261 0.1189 0.9505 0.2872 Bcc 0.0143 1.926 0.687 0.642 0.7914 0.0840 -0.6055 Baa -0.0085 -4.552 -1.624 -1.519 0.5213 -0.2121 0.8266 3 H(1) Bbb -0.0048 -2.575 -0.919 -0.859 -0.4532 0.7519 0.4788 Bcc 0.0134 7.127 2.543 2.377 0.7231 0.6242 -0.2958 Baa -0.0024 -1.296 -0.462 -0.432 0.5137 -0.5930 0.6200 4 H(1) Bbb -0.0021 -1.122 -0.400 -0.374 -0.0445 0.7033 0.7095 Bcc 0.0045 2.418 0.863 0.807 0.8568 0.3920 -0.3349 Baa -0.0092 -1.237 -0.441 -0.413 0.3196 0.4950 0.8080 5 C(13) Bbb -0.0072 -0.965 -0.344 -0.322 -0.0379 0.8587 -0.5110 Bcc 0.0164 2.202 0.786 0.735 0.9468 -0.1327 -0.2933 Baa -0.0034 -1.825 -0.651 -0.609 0.4495 -0.1529 0.8801 6 H(1) Bbb -0.0024 -1.275 -0.455 -0.425 0.2740 0.9613 0.0270 Bcc 0.0058 3.099 1.106 1.034 0.8502 -0.2290 -0.4740 Baa -0.0100 -1.339 -0.478 -0.446 0.6373 -0.3046 0.7079 7 C(13) Bbb -0.0065 -0.875 -0.312 -0.292 0.5182 0.8493 -0.1010 Bcc 0.0165 2.213 0.790 0.738 -0.5704 0.4312 0.6991 Baa -0.0114 -6.061 -2.163 -2.022 0.9570 0.2053 0.2050 8 H(1) Bbb -0.0070 -3.714 -1.325 -1.239 -0.0883 0.8792 -0.4682 Bcc 0.0183 9.775 3.488 3.261 -0.2764 0.4300 0.8595 Baa -0.5504 -73.854 -26.353 -24.635 0.9482 -0.1633 -0.2724 9 C(13) Bbb -0.5464 -73.327 -26.165 -24.459 0.3164 0.5591 0.7663 Bcc 1.0968 147.181 52.518 49.094 -0.0272 0.8129 -0.5818 Baa -0.0727 -38.768 -13.833 -12.932 0.9132 -0.2181 -0.3444 10 H(1) Bbb 0.0008 0.405 0.144 0.135 0.0016 0.8468 -0.5319 Bcc 0.0719 38.363 13.689 12.796 0.4076 0.4851 0.7736 Baa -0.0182 -2.447 -0.873 -0.816 -0.0867 0.5072 0.8575 11 C(13) Bbb 0.0029 0.386 0.138 0.129 0.7967 -0.4814 0.3654 Bcc 0.0154 2.061 0.735 0.687 0.5981 0.7148 -0.3623 Baa -0.0096 -5.100 -1.820 -1.701 0.2857 0.9579 0.0296 12 H(1) Bbb -0.0075 -4.006 -1.430 -1.336 0.2288 -0.0982 0.9685 Bcc 0.0171 9.106 3.249 3.037 0.9306 -0.2699 -0.2472 Baa -0.0095 -5.081 -1.813 -1.695 -0.3209 -0.4854 0.8133 13 H(1) Bbb -0.0072 -3.839 -1.370 -1.281 -0.3915 0.8499 0.3527 Bcc 0.0167 8.921 3.183 2.976 0.8624 0.2052 0.4628 Baa -0.0105 -5.582 -1.992 -1.862 -0.0896 0.5592 0.8242 14 H(1) Bbb -0.0060 -3.203 -1.143 -1.068 -0.5746 0.6469 -0.5014 Bcc 0.0165 8.785 3.135 2.930 0.8136 0.5184 -0.2634 Baa -0.0112 0.808 0.288 0.269 0.0988 0.6381 0.7636 15 O(17) Bbb -0.0074 0.535 0.191 0.179 -0.2228 0.7621 -0.6080 Bcc 0.0186 -1.343 -0.479 -0.448 0.9698 0.1101 -0.2175 Baa -0.0027 0.194 0.069 0.065 0.1246 0.8201 0.5585 16 O(17) Bbb -0.0009 0.063 0.022 0.021 -0.2909 -0.5080 0.8108 Bcc 0.0036 -0.257 -0.092 -0.086 0.9486 -0.2635 0.1753 Baa -0.0037 -1.994 -0.712 -0.665 -0.4813 -0.4984 0.7211 17 H(1) Bbb -0.0033 -1.756 -0.627 -0.586 0.2353 0.7190 0.6540 Bcc 0.0070 3.750 1.338 1.251 0.8444 -0.4845 0.2288 Baa -0.1036 7.494 2.674 2.500 0.7544 -0.3641 -0.5462 18 O(17) Bbb -0.0591 4.277 1.526 1.427 0.6517 0.5150 0.5568 Bcc 0.1627 -11.772 -4.200 -3.927 -0.0786 0.7760 -0.6259 Baa -0.0700 5.062 1.806 1.689 0.2102 -0.3595 0.9092 19 O(17) Bbb -0.0549 3.972 1.417 1.325 0.8421 0.5390 0.0184 Bcc 0.1249 -9.034 -3.224 -3.014 -0.4966 0.7617 0.4161 Baa -0.0062 -3.327 -1.187 -1.110 0.0136 -0.4748 0.8800 20 H(1) Bbb 0.0002 0.098 0.035 0.033 0.9798 -0.1693 -0.1065 Bcc 0.0061 3.229 1.152 1.077 0.1996 0.8636 0.4629 --------------------------------------------------------------------------------- 1\1\GINC-NODE121\FOpt\UwB97XD\Aug-CC-pVTZ\C5H11O4(2)\ROOT\24-Nov-2017\ 0\\# opt freq int=ultrafine wb97xd/aug-cc-pvtz\\Titel\\0,2\H,-0.337852 8769,-2.0123525657,2.016474544\C,-0.8187101153,-2.0132995786,1.0382883 776\H,-0.2530026976,-2.6724917272,0.3800420019\H,-1.8262479607,-2.4093 355332,1.1443604234\C,-0.8705728021,-0.6040119999,0.4799857213\H,-1.51 01150363,0.0279396651,1.0978559095\C,0.5242590786,0.0259672629,0.40417 49367\H,0.9518388158,0.0751766548,1.4127034454\C,1.447841623,-0.670659 6935,-0.5222230704\H,1.015857272,-1.2127402522,-1.3522348837\C,2.90945 50555,-0.434150239,-0.4740401492\H,3.4640582427,-1.2583130658,-0.92199 04245\H,3.260338209,-0.2940852728,0.5508491619\H,3.1827628463,0.473333 9561,-1.027177864\O,-1.4544633278,-0.6996514884,-0.8114816497\O,-2.063 855215,0.5408293816,-1.1495050074\H,-1.2988836964,1.1138525177,-1.2953 390063\O,0.45040209,1.3862895197,-0.0903772035\O,-0.1770097906,2.20013 98225,0.9057465801\H,0.5645462858,2.7420566361,1.193097157\\Version=EM 64L-G09RevD.01\State=2-A\HF=-497.8366314\S2=0.754788\S2-1=0.\S2A=0.750 018\RMSD=3.566e-09\RMSF=2.153e-05\Dipole=1.4529286,0.0436243,0.8623365 \Quadrupole=-2.7489478,2.3644174,0.3845304,1.6908335,-1.9160687,0.4735 327\PG=C01 [X(C5H11O4)]\\@ AN AIRPLANE IS A COLLECTION OF SPARE PARTS FLYING IN CLOSE FORMATION. Job cpu time: 3 days 14 hours 9 minutes 39.9 seconds. File lengths (MBytes): RWF= 472 Int= 0 D2E= 0 Chk= 39 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 24 08:18:16 2017. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/Aug-CC-pVTZ Fr eq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=16,6=1,7=10,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-58,75=-5,116=2,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "23-hp-rs-avtz-16ooh-15-p104.chk" ----- Titel ----- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. H,0,-0.3378528769,-2.0123525657,2.016474544 C,0,-0.8187101153,-2.0132995786,1.0382883776 H,0,-0.2530026976,-2.6724917272,0.3800420019 H,0,-1.8262479607,-2.4093355332,1.1443604234 C,0,-0.8705728021,-0.6040119999,0.4799857213 H,0,-1.5101150363,0.0279396651,1.0978559095 C,0,0.5242590786,0.0259672629,0.4041749367 H,0,0.9518388158,0.0751766548,1.4127034454 C,0,1.447841623,-0.6706596935,-0.5222230704 H,0,1.015857272,-1.2127402522,-1.3522348837 C,0,2.9094550555,-0.434150239,-0.4740401492 H,0,3.4640582427,-1.2583130658,-0.9219904245 H,0,3.260338209,-0.2940852728,0.5508491619 H,0,3.1827628463,0.4733339561,-1.027177864 O,0,-1.4544633278,-0.6996514884,-0.8114816497 O,0,-2.063855215,0.5408293816,-1.1495050074 H,0,-1.2988836964,1.1138525177,-1.2953390063 O,0,0.45040209,1.3862895197,-0.0903772035 O,0,-0.1770097906,2.2001398225,0.9057465801 H,0,0.5645462858,2.7420566361,1.193097157 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.09 calculate D2E/DX2 analytically ! ! R2 R(2,3) 1.0899 calculate D2E/DX2 analytically ! ! R3 R(2,4) 1.0878 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.5167 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.0909 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.5324 calculate D2E/DX2 analytically ! ! R7 R(5,15) 1.4206 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0965 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.4821 calculate D2E/DX2 analytically ! ! R10 R(7,18) 1.4493 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.0814 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.4814 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.0897 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.0923 calculate D2E/DX2 analytically ! ! R15 R(11,14) 1.0974 calculate D2E/DX2 analytically ! ! R16 R(15,16) 1.4228 calculate D2E/DX2 analytically ! ! R17 R(16,17) 0.9669 calculate D2E/DX2 analytically ! ! R18 R(18,19) 1.4312 calculate D2E/DX2 analytically ! ! R19 R(19,20) 0.9624 calculate D2E/DX2 analytically ! ! A1 A(1,2,3) 108.2734 calculate D2E/DX2 analytically ! ! A2 A(1,2,4) 108.7492 calculate D2E/DX2 analytically ! ! A3 A(1,2,5) 110.1584 calculate D2E/DX2 analytically ! ! A4 A(3,2,4) 108.6302 calculate D2E/DX2 analytically ! ! A5 A(3,2,5) 110.9415 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 110.0301 calculate D2E/DX2 analytically ! ! A7 A(2,5,6) 110.4755 calculate D2E/DX2 analytically ! ! A8 A(2,5,7) 111.6586 calculate D2E/DX2 analytically ! ! A9 A(2,5,15) 106.6273 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 108.8739 calculate D2E/DX2 analytically ! ! A11 A(6,5,15) 108.2366 calculate D2E/DX2 analytically ! ! A12 A(7,5,15) 110.9062 calculate D2E/DX2 analytically ! ! A13 A(5,7,8) 109.1405 calculate D2E/DX2 analytically ! ! A14 A(5,7,9) 113.8864 calculate D2E/DX2 analytically ! ! A15 A(5,7,18) 110.8771 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 110.6711 calculate D2E/DX2 analytically ! ! A17 A(8,7,18) 106.9535 calculate D2E/DX2 analytically ! ! A18 A(9,7,18) 105.0486 calculate D2E/DX2 analytically ! ! A19 A(7,9,10) 117.8045 calculate D2E/DX2 analytically ! ! A20 A(7,9,11) 121.297 calculate D2E/DX2 analytically ! ! A21 A(10,9,11) 119.9427 calculate D2E/DX2 analytically ! ! A22 A(9,11,12) 111.5938 calculate D2E/DX2 analytically ! ! A23 A(9,11,13) 111.5879 calculate D2E/DX2 analytically ! ! A24 A(9,11,14) 111.1841 calculate D2E/DX2 analytically ! ! A25 A(12,11,13) 108.614 calculate D2E/DX2 analytically ! ! A26 A(12,11,14) 106.9468 calculate D2E/DX2 analytically ! ! A27 A(13,11,14) 106.6728 calculate D2E/DX2 analytically ! ! A28 A(5,15,16) 109.4711 calculate D2E/DX2 analytically ! ! A29 A(15,16,17) 102.3382 calculate D2E/DX2 analytically ! ! A30 A(7,18,19) 108.577 calculate D2E/DX2 analytically ! ! A31 A(18,19,20) 100.9666 calculate D2E/DX2 analytically ! ! D1 D(1,2,5,6) -65.069 calculate D2E/DX2 analytically ! ! D2 D(1,2,5,7) 56.2506 calculate D2E/DX2 analytically ! ! D3 D(1,2,5,15) 177.5353 calculate D2E/DX2 analytically ! ! D4 D(3,2,5,6) 175.055 calculate D2E/DX2 analytically ! ! D5 D(3,2,5,7) -63.6253 calculate D2E/DX2 analytically ! ! D6 D(3,2,5,15) 57.6593 calculate D2E/DX2 analytically ! ! D7 D(4,2,5,6) 54.8172 calculate D2E/DX2 analytically ! ! D8 D(4,2,5,7) 176.1368 calculate D2E/DX2 analytically ! ! D9 D(4,2,5,15) -62.5785 calculate D2E/DX2 analytically ! ! D10 D(2,5,7,8) -60.5865 calculate D2E/DX2 analytically ! ! D11 D(2,5,7,9) 63.6331 calculate D2E/DX2 analytically ! ! D12 D(2,5,7,18) -178.1494 calculate D2E/DX2 analytically ! ! D13 D(6,5,7,8) 61.6575 calculate D2E/DX2 analytically ! ! D14 D(6,5,7,9) -174.123 calculate D2E/DX2 analytically ! ! D15 D(6,5,7,18) -55.9055 calculate D2E/DX2 analytically ! ! D16 D(15,5,7,8) -179.3549 calculate D2E/DX2 analytically ! ! D17 D(15,5,7,9) -55.1354 calculate D2E/DX2 analytically ! ! D18 D(15,5,7,18) 63.0821 calculate D2E/DX2 analytically ! ! D19 D(2,5,15,16) 154.7092 calculate D2E/DX2 analytically ! ! D20 D(6,5,15,16) 35.8424 calculate D2E/DX2 analytically ! ! D21 D(7,5,15,16) -83.5282 calculate D2E/DX2 analytically ! ! D22 D(5,7,9,10) 27.0033 calculate D2E/DX2 analytically ! ! D23 D(5,7,9,11) -164.1934 calculate D2E/DX2 analytically ! ! D24 D(8,7,9,10) 150.395 calculate D2E/DX2 analytically ! ! D25 D(8,7,9,11) -40.8017 calculate D2E/DX2 analytically ! ! D26 D(18,7,9,10) -94.5071 calculate D2E/DX2 analytically ! ! D27 D(18,7,9,11) 74.2962 calculate D2E/DX2 analytically ! ! D28 D(5,7,18,19) 69.2888 calculate D2E/DX2 analytically ! ! D29 D(8,7,18,19) -49.6017 calculate D2E/DX2 analytically ! ! D30 D(9,7,18,19) -167.2542 calculate D2E/DX2 analytically ! ! D31 D(7,9,11,12) 158.3415 calculate D2E/DX2 analytically ! ! D32 D(7,9,11,13) 36.6199 calculate D2E/DX2 analytically ! ! D33 D(7,9,11,14) -82.3441 calculate D2E/DX2 analytically ! ! D34 D(10,9,11,12) -33.0911 calculate D2E/DX2 analytically ! ! D35 D(10,9,11,13) -154.8127 calculate D2E/DX2 analytically ! ! D36 D(10,9,11,14) 86.2233 calculate D2E/DX2 analytically ! ! D37 D(5,15,16,17) 71.0429 calculate D2E/DX2 analytically ! ! D38 D(7,18,19,20) 110.5574 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.337853 -2.012353 2.016475 2 6 0 -0.818710 -2.013300 1.038288 3 1 0 -0.253003 -2.672492 0.380042 4 1 0 -1.826248 -2.409336 1.144360 5 6 0 -0.870573 -0.604012 0.479986 6 1 0 -1.510115 0.027940 1.097856 7 6 0 0.524259 0.025967 0.404175 8 1 0 0.951839 0.075177 1.412703 9 6 0 1.447842 -0.670660 -0.522223 10 1 0 1.015857 -1.212740 -1.352235 11 6 0 2.909455 -0.434150 -0.474040 12 1 0 3.464058 -1.258313 -0.921990 13 1 0 3.260338 -0.294085 0.550849 14 1 0 3.182763 0.473334 -1.027178 15 8 0 -1.454463 -0.699651 -0.811482 16 8 0 -2.063855 0.540829 -1.149505 17 1 0 -1.298884 1.113853 -1.295339 18 8 0 0.450402 1.386290 -0.090377 19 8 0 -0.177010 2.200140 0.905747 20 1 0 0.564546 2.742057 1.193097 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089988 0.000000 3 H 1.766605 1.089884 0.000000 4 H 1.770169 1.087763 1.768766 0.000000 5 C 2.151281 1.516734 2.161016 2.147999 0.000000 6 H 2.526035 2.155979 3.063971 2.458132 1.090936 7 C 2.738155 2.522752 2.808273 3.464601 1.532376 8 H 2.526979 2.763469 3.172966 3.736653 2.156952 9 C 3.381395 3.061884 2.777460 4.064500 2.526640 10 H 3.717541 3.117873 2.596471 3.967668 2.699296 11 C 4.386159 4.322044 3.967464 5.380284 3.902259 12 H 4.863916 4.770199 4.184702 5.794998 4.602464 13 H 4.248232 4.453306 4.246123 5.540749 4.143127 14 H 5.276096 5.144053 4.866310 6.173779 4.456652 15 O 3.311697 2.356163 2.599103 2.624226 1.420550 16 O 4.418286 3.586140 3.993011 3.744563 2.321600 17 H 4.654551 3.931344 4.270500 4.317766 2.507247 18 O 4.075652 3.800229 4.146056 4.595050 2.455929 19 O 4.359436 4.264085 4.901498 4.901447 2.919858 20 H 4.908837 4.954874 5.535953 5.679359 3.710023 6 7 8 9 10 6 H 0.000000 7 C 2.149389 0.000000 8 H 2.482454 1.096529 0.000000 9 C 3.444155 1.482062 2.132189 0.000000 10 H 3.731323 2.204777 3.050854 1.081379 0.000000 11 C 4.713490 2.583047 2.766130 1.481409 2.227811 12 H 5.520564 3.471384 3.679706 2.137821 2.486137 13 H 4.812498 2.758637 2.491649 2.139728 3.082750 14 H 5.170807 3.052302 3.329951 2.138610 2.764776 15 O 2.044029 2.433040 3.367142 2.916828 2.580341 16 O 2.370720 3.062244 3.984489 3.767387 3.549751 17 H 2.636514 2.719502 3.671252 3.365515 3.282422 18 O 2.664703 1.449315 2.056625 2.326460 2.943974 19 O 2.555881 2.338884 2.459019 3.594542 4.262530 20 H 3.417561 2.828633 2.703788 3.920353 4.724703 11 12 13 14 15 11 C 0.000000 12 H 1.089719 0.000000 13 H 1.092307 1.772144 0.000000 14 H 1.097354 1.757496 1.756451 0.000000 15 O 4.384990 4.951381 4.924407 4.788140 0.000000 16 O 5.112793 5.817775 5.651135 5.248478 1.422818 17 H 4.558614 5.334058 5.116366 4.535122 1.883380 18 O 3.083527 4.094829 3.336251 3.029336 2.915417 19 O 4.285973 5.344052 4.261745 4.243363 3.604102 20 H 4.285584 5.374358 4.110710 4.114825 4.465433 16 17 18 19 20 16 O 0.000000 17 H 0.966853 0.000000 18 O 2.856229 2.141531 0.000000 19 O 3.246160 2.698777 1.431175 0.000000 20 H 4.152310 3.509378 1.870412 0.962367 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 1 0 -0.397291 -2.000500 2.021483 2 6 0 -0.884470 -1.983646 1.046575 3 1 0 -0.345705 -2.660408 0.383571 4 1 0 -1.904030 -2.345733 1.158901 5 6 0 -0.892621 -0.572488 0.490652 6 1 0 -1.506365 0.079599 1.113742 7 6 0 0.522083 0.010328 0.406299 8 1 0 0.957844 0.043451 1.411978 9 6 0 1.415450 -0.715444 -0.527328 10 1 0 0.959898 -1.241307 -1.355170 11 6 0 2.884486 -0.528327 -0.488705 12 1 0 3.408014 -1.369940 -0.941579 13 1 0 3.246764 -0.401846 0.533984 14 1 0 3.184459 0.370363 -1.042383 15 8 0 -1.488065 -0.646287 -0.796967 16 8 0 -2.057618 0.614553 -1.129082 17 1 0 -1.274791 1.161754 -1.279273 18 8 0 0.490731 1.373182 -0.085796 19 8 0 -0.102226 2.206030 0.915717 20 1 0 0.659063 2.722212 1.198814 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7158755 1.3305405 0.9980571 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 508.4693422525 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 = 508.4578892126 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.77D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-15-p104.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 = 0.7548 S= 0.5024 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) = -497.836631405 A.U. after 1 cycles NFock= 1 Conv=0.35D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7548, 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 0.10241024D+03 **** Warning!!: The largest beta MO coefficient is 0.97018756D+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= 6.52D+01 1.52D+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= 7.24D+00 2.95D-01. 60 vectors produced by pass 2 Test12= 7.31D-14 1.59D-09 XBig12= 3.75D-01 9.19D-02. 60 vectors produced by pass 3 Test12= 7.31D-14 1.59D-09 XBig12= 8.59D-03 1.12D-02. 60 vectors produced by pass 4 Test12= 7.31D-14 1.59D-09 XBig12= 1.50D-04 1.19D-03. 60 vectors produced by pass 5 Test12= 7.31D-14 1.59D-09 XBig12= 1.64D-06 1.06D-04. 60 vectors produced by pass 6 Test12= 7.31D-14 1.59D-09 XBig12= 1.82D-08 9.46D-06. 47 vectors produced by pass 7 Test12= 7.31D-14 1.59D-09 XBig12= 1.57D-10 8.15D-07. 5 vectors produced by pass 8 Test12= 7.31D-14 1.59D-09 XBig12= 1.41D-12 9.07D-08. 3 vectors produced by pass 9 Test12= 7.31D-14 1.59D-09 XBig12= 2.27D-14 1.07D-08. 2 vectors produced by pass 10 Test12= 7.31D-14 1.59D-09 XBig12= 1.50D-15 2.11D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 477 with 63 vectors. Isotropic polarizability for W= 0.000000 84.58 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 -- -19.32865 -19.32160 -19.30432 -19.29290 -10.35272 Alpha occ. eigenvalues -- -10.34195 -10.31191 -10.29213 -10.28451 -1.24773 Alpha occ. eigenvalues -- -1.22443 -1.03610 -1.00652 -0.89695 -0.85631 Alpha occ. eigenvalues -- -0.79089 -0.72358 -0.68189 -0.64073 -0.61475 Alpha occ. eigenvalues -- -0.59507 -0.57781 -0.55458 -0.53853 -0.52289 Alpha occ. eigenvalues -- -0.51338 -0.49154 -0.48970 -0.47784 -0.46171 Alpha occ. eigenvalues -- -0.45593 -0.42908 -0.41284 -0.39475 -0.36518 Alpha occ. eigenvalues -- -0.34168 -0.29817 Alpha virt. eigenvalues -- 0.02396 0.03245 0.03532 0.04247 0.05093 Alpha virt. eigenvalues -- 0.05532 0.05681 0.06158 0.06440 0.07640 Alpha virt. eigenvalues -- 0.08112 0.09323 0.10209 0.10618 0.10766 Alpha virt. eigenvalues -- 0.11341 0.11714 0.12189 0.12373 0.12793 Alpha virt. eigenvalues -- 0.13288 0.13676 0.13988 0.15092 0.15502 Alpha virt. eigenvalues -- 0.15603 0.15870 0.16391 0.16733 0.17600 Alpha virt. eigenvalues -- 0.18489 0.18846 0.20260 0.20305 0.20564 Alpha virt. eigenvalues -- 0.20732 0.21244 0.21878 0.22627 0.23319 Alpha virt. eigenvalues -- 0.23699 0.24231 0.24333 0.24875 0.25542 Alpha virt. eigenvalues -- 0.25767 0.26425 0.26473 0.27353 0.28059 Alpha virt. eigenvalues -- 0.28464 0.28892 0.29648 0.30441 0.30939 Alpha virt. eigenvalues -- 0.31315 0.31980 0.32326 0.32583 0.33314 Alpha virt. eigenvalues -- 0.33508 0.34204 0.34570 0.34958 0.35347 Alpha virt. eigenvalues -- 0.36110 0.36528 0.37434 0.37544 0.38076 Alpha virt. eigenvalues -- 0.38295 0.38929 0.39464 0.39945 0.40352 Alpha virt. eigenvalues -- 0.40704 0.41445 0.41786 0.41908 0.42396 Alpha virt. eigenvalues -- 0.42639 0.42838 0.44142 0.44545 0.45055 Alpha virt. eigenvalues -- 0.45432 0.45722 0.46147 0.46482 0.47066 Alpha virt. eigenvalues -- 0.47449 0.47759 0.48581 0.49380 0.49957 Alpha virt. eigenvalues -- 0.50315 0.50880 0.51042 0.51588 0.52394 Alpha virt. eigenvalues -- 0.53386 0.53894 0.54203 0.54841 0.55094 Alpha virt. eigenvalues -- 0.55497 0.55887 0.56622 0.57122 0.57503 Alpha virt. eigenvalues -- 0.59044 0.59530 0.59821 0.60921 0.61153 Alpha virt. eigenvalues -- 0.62177 0.62353 0.63127 0.64070 0.64524 Alpha virt. eigenvalues -- 0.64964 0.65639 0.66243 0.67594 0.68929 Alpha virt. eigenvalues -- 0.71027 0.71731 0.72093 0.72205 0.73759 Alpha virt. eigenvalues -- 0.74030 0.74878 0.75162 0.75867 0.76669 Alpha virt. eigenvalues -- 0.77121 0.78101 0.78397 0.78864 0.79602 Alpha virt. eigenvalues -- 0.80544 0.81356 0.81714 0.82399 0.82856 Alpha virt. eigenvalues -- 0.83189 0.83953 0.84687 0.85395 0.86173 Alpha virt. eigenvalues -- 0.86401 0.86827 0.87948 0.88012 0.89191 Alpha virt. eigenvalues -- 0.89578 0.90757 0.91241 0.92182 0.92459 Alpha virt. eigenvalues -- 0.92912 0.93487 0.94488 0.94650 0.95502 Alpha virt. eigenvalues -- 0.96340 0.96927 0.97374 0.97692 0.98078 Alpha virt. eigenvalues -- 0.99260 0.99804 0.99899 1.01031 1.01540 Alpha virt. eigenvalues -- 1.01835 1.02093 1.03402 1.04254 1.04748 Alpha virt. eigenvalues -- 1.05640 1.05843 1.06307 1.06800 1.07455 Alpha virt. eigenvalues -- 1.08614 1.09399 1.10282 1.10412 1.10736 Alpha virt. eigenvalues -- 1.11792 1.12101 1.13038 1.13340 1.14263 Alpha virt. eigenvalues -- 1.14523 1.15692 1.16092 1.16739 1.17834 Alpha virt. eigenvalues -- 1.17938 1.18475 1.19447 1.19594 1.20808 Alpha virt. eigenvalues -- 1.21558 1.22692 1.23871 1.24281 1.25163 Alpha virt. eigenvalues -- 1.25577 1.26164 1.26779 1.27277 1.28129 Alpha virt. eigenvalues -- 1.28674 1.29650 1.30773 1.31621 1.32427 Alpha virt. eigenvalues -- 1.34174 1.34448 1.35904 1.36603 1.36893 Alpha virt. eigenvalues -- 1.37572 1.39520 1.40499 1.41693 1.42250 Alpha virt. eigenvalues -- 1.42920 1.43277 1.43717 1.45418 1.45749 Alpha virt. eigenvalues -- 1.46270 1.47670 1.48253 1.48664 1.50034 Alpha virt. eigenvalues -- 1.50648 1.51267 1.51601 1.52246 1.53152 Alpha virt. eigenvalues -- 1.53789 1.54581 1.54887 1.55896 1.56678 Alpha virt. eigenvalues -- 1.57038 1.57850 1.58135 1.58382 1.59576 Alpha virt. eigenvalues -- 1.59719 1.60797 1.61651 1.62307 1.63498 Alpha virt. eigenvalues -- 1.64307 1.64943 1.65953 1.66500 1.67434 Alpha virt. eigenvalues -- 1.68238 1.68748 1.69650 1.70267 1.71338 Alpha virt. eigenvalues -- 1.71587 1.73416 1.73994 1.74591 1.75911 Alpha virt. eigenvalues -- 1.76658 1.77393 1.78511 1.79585 1.80065 Alpha virt. eigenvalues -- 1.81393 1.81670 1.82379 1.83332 1.83640 Alpha virt. eigenvalues -- 1.84308 1.85259 1.86102 1.87815 1.88090 Alpha virt. eigenvalues -- 1.89211 1.89263 1.91525 1.92160 1.93123 Alpha virt. eigenvalues -- 1.94568 1.95091 1.97817 1.99058 1.99684 Alpha virt. eigenvalues -- 1.99869 2.00917 2.02540 2.04219 2.04978 Alpha virt. eigenvalues -- 2.06219 2.07362 2.08765 2.09665 2.10523 Alpha virt. eigenvalues -- 2.11777 2.12008 2.12542 2.12986 2.14005 Alpha virt. eigenvalues -- 2.14585 2.15663 2.16667 2.18771 2.19443 Alpha virt. eigenvalues -- 2.21096 2.21558 2.22748 2.23410 2.25211 Alpha virt. eigenvalues -- 2.26365 2.27931 2.28103 2.28953 2.29529 Alpha virt. eigenvalues -- 2.31524 2.33476 2.35288 2.37253 2.38432 Alpha virt. eigenvalues -- 2.39884 2.40615 2.40778 2.42176 2.45099 Alpha virt. eigenvalues -- 2.46454 2.46917 2.48399 2.49658 2.51984 Alpha virt. eigenvalues -- 2.52897 2.53873 2.56710 2.57968 2.59277 Alpha virt. eigenvalues -- 2.59873 2.61657 2.64715 2.65845 2.66758 Alpha virt. eigenvalues -- 2.69514 2.72323 2.72994 2.74122 2.74758 Alpha virt. eigenvalues -- 2.75923 2.77880 2.79013 2.81126 2.84928 Alpha virt. eigenvalues -- 2.86964 2.87381 2.88557 2.90522 2.94401 Alpha virt. eigenvalues -- 2.94880 2.95974 2.97562 2.98190 3.01569 Alpha virt. eigenvalues -- 3.02778 3.04738 3.05356 3.07644 3.09764 Alpha virt. eigenvalues -- 3.10783 3.12561 3.14649 3.16817 3.18589 Alpha virt. eigenvalues -- 3.20550 3.21078 3.22361 3.22915 3.23920 Alpha virt. eigenvalues -- 3.25989 3.27655 3.29925 3.30097 3.32011 Alpha virt. eigenvalues -- 3.34557 3.35760 3.36673 3.39262 3.40119 Alpha virt. eigenvalues -- 3.41305 3.43567 3.44600 3.46214 3.46359 Alpha virt. eigenvalues -- 3.47892 3.48994 3.50289 3.51439 3.52859 Alpha virt. eigenvalues -- 3.53079 3.55637 3.56714 3.57423 3.58638 Alpha virt. eigenvalues -- 3.60020 3.62833 3.63730 3.64080 3.67101 Alpha virt. eigenvalues -- 3.67767 3.69079 3.69399 3.71608 3.72533 Alpha virt. eigenvalues -- 3.73984 3.75714 3.75981 3.76994 3.78929 Alpha virt. eigenvalues -- 3.79253 3.80332 3.82449 3.84117 3.86135 Alpha virt. eigenvalues -- 3.87112 3.89072 3.90476 3.90885 3.92063 Alpha virt. eigenvalues -- 3.93992 3.94207 3.96570 3.98322 3.99832 Alpha virt. eigenvalues -- 4.00748 4.03676 4.04588 4.05369 4.06127 Alpha virt. eigenvalues -- 4.06849 4.09272 4.10423 4.10695 4.12255 Alpha virt. eigenvalues -- 4.13287 4.14545 4.15101 4.16715 4.17397 Alpha virt. eigenvalues -- 4.19534 4.20347 4.21907 4.22749 4.24081 Alpha virt. eigenvalues -- 4.25867 4.25937 4.29438 4.31324 4.32659 Alpha virt. eigenvalues -- 4.33717 4.34781 4.36127 4.37185 4.38727 Alpha virt. eigenvalues -- 4.41019 4.43365 4.44491 4.45815 4.47220 Alpha virt. eigenvalues -- 4.48333 4.49491 4.51249 4.52480 4.53682 Alpha virt. eigenvalues -- 4.55188 4.56572 4.57273 4.60357 4.60891 Alpha virt. eigenvalues -- 4.61593 4.62147 4.65209 4.66061 4.69524 Alpha virt. eigenvalues -- 4.70104 4.70932 4.73108 4.73896 4.74917 Alpha virt. eigenvalues -- 4.75971 4.80300 4.82037 4.83386 4.83608 Alpha virt. eigenvalues -- 4.86489 4.87955 4.90323 4.91705 4.94303 Alpha virt. eigenvalues -- 4.96737 4.98490 5.00014 5.01890 5.02558 Alpha virt. eigenvalues -- 5.04264 5.04810 5.06228 5.07009 5.08446 Alpha virt. eigenvalues -- 5.10158 5.11259 5.13782 5.14251 5.16220 Alpha virt. eigenvalues -- 5.16913 5.18319 5.21825 5.22842 5.23758 Alpha virt. eigenvalues -- 5.24498 5.26578 5.27875 5.29458 5.29843 Alpha virt. eigenvalues -- 5.30957 5.32306 5.35868 5.38808 5.40577 Alpha virt. eigenvalues -- 5.41926 5.44895 5.49010 5.54065 5.54663 Alpha virt. eigenvalues -- 5.55416 5.58102 5.62452 5.64546 5.66189 Alpha virt. eigenvalues -- 5.71549 5.75481 5.78589 5.82032 5.85525 Alpha virt. eigenvalues -- 5.90097 5.92144 5.92958 5.95333 5.97239 Alpha virt. eigenvalues -- 6.00478 6.02420 6.06544 6.06901 6.13866 Alpha virt. eigenvalues -- 6.15939 6.28089 6.30507 6.32686 6.35883 Alpha virt. eigenvalues -- 6.39858 6.43018 6.45038 6.48022 6.49383 Alpha virt. eigenvalues -- 6.50437 6.53264 6.53527 6.55216 6.57884 Alpha virt. eigenvalues -- 6.61626 6.63916 6.65659 6.74257 6.75919 Alpha virt. eigenvalues -- 6.76471 6.78333 6.79438 6.81506 6.88029 Alpha virt. eigenvalues -- 6.90536 6.94061 6.97018 6.98448 6.98976 Alpha virt. eigenvalues -- 7.01722 7.01944 7.03717 7.07020 7.09119 Alpha virt. eigenvalues -- 7.10231 7.12158 7.14501 7.18918 7.20954 Alpha virt. eigenvalues -- 7.26682 7.31011 7.35792 7.41152 7.44487 Alpha virt. eigenvalues -- 7.49046 7.57902 7.68320 7.70952 7.76216 Alpha virt. eigenvalues -- 7.80628 7.86367 8.18702 8.22707 8.31549 Alpha virt. eigenvalues -- 8.39852 15.02690 15.32879 15.36582 15.75278 Alpha virt. eigenvalues -- 16.66050 17.11099 17.73984 18.44655 19.34968 Beta occ. eigenvalues -- -19.32721 -19.32101 -19.30426 -19.29291 -10.35346 Beta occ. eigenvalues -- -10.34188 -10.30099 -10.29280 -10.28440 -1.24515 Beta occ. eigenvalues -- -1.22418 -1.03221 -1.00592 -0.88135 -0.85205 Beta occ. eigenvalues -- -0.78818 -0.71614 -0.67136 -0.63540 -0.61130 Beta occ. eigenvalues -- -0.59111 -0.57561 -0.54943 -0.53700 -0.52124 Beta occ. eigenvalues -- -0.49890 -0.48854 -0.48694 -0.47633 -0.45852 Beta occ. eigenvalues -- -0.45295 -0.42583 -0.41172 -0.39217 -0.36423 Beta occ. eigenvalues -- -0.34081 Beta virt. eigenvalues -- -0.01064 0.02558 0.03390 0.03687 0.04399 Beta virt. eigenvalues -- 0.05344 0.05614 0.05910 0.06344 0.06553 Beta virt. eigenvalues -- 0.07808 0.08266 0.09605 0.10339 0.10683 Beta virt. eigenvalues -- 0.11157 0.11459 0.11769 0.12340 0.12577 Beta virt. eigenvalues -- 0.13085 0.13443 0.13785 0.14143 0.15216 Beta virt. eigenvalues -- 0.15633 0.15784 0.15993 0.16507 0.16940 Beta virt. eigenvalues -- 0.17878 0.18670 0.18928 0.20343 0.20370 Beta virt. eigenvalues -- 0.20662 0.20831 0.21589 0.22072 0.22802 Beta virt. eigenvalues -- 0.23392 0.23825 0.24359 0.24384 0.24935 Beta virt. eigenvalues -- 0.25855 0.25885 0.26554 0.26737 0.27458 Beta virt. eigenvalues -- 0.28146 0.28630 0.29021 0.29895 0.30553 Beta virt. eigenvalues -- 0.31027 0.31380 0.32068 0.32505 0.32661 Beta virt. eigenvalues -- 0.33363 0.33621 0.34361 0.34752 0.35415 Beta virt. eigenvalues -- 0.35470 0.36265 0.36738 0.37507 0.37733 Beta virt. eigenvalues -- 0.38232 0.38406 0.39210 0.39520 0.39994 Beta virt. eigenvalues -- 0.40411 0.40848 0.41580 0.41936 0.42262 Beta virt. eigenvalues -- 0.42536 0.42705 0.42979 0.44251 0.44591 Beta virt. eigenvalues -- 0.45154 0.45478 0.45744 0.46340 0.46604 Beta virt. eigenvalues -- 0.47307 0.47503 0.47795 0.48598 0.49475 Beta virt. eigenvalues -- 0.50004 0.50348 0.50946 0.51148 0.51732 Beta virt. eigenvalues -- 0.52437 0.53440 0.53952 0.54234 0.55002 Beta virt. eigenvalues -- 0.55253 0.55597 0.56114 0.56721 0.57176 Beta virt. eigenvalues -- 0.57574 0.59081 0.59562 0.59996 0.60945 Beta virt. eigenvalues -- 0.61197 0.62248 0.62418 0.63170 0.64109 Beta virt. eigenvalues -- 0.64651 0.65054 0.65599 0.66256 0.67961 Beta virt. eigenvalues -- 0.68873 0.70976 0.71749 0.72169 0.72233 Beta virt. eigenvalues -- 0.73832 0.74152 0.74939 0.75225 0.75951 Beta virt. eigenvalues -- 0.76761 0.77250 0.78254 0.78546 0.78914 Beta virt. eigenvalues -- 0.79600 0.80602 0.81407 0.81779 0.82492 Beta virt. eigenvalues -- 0.82891 0.83276 0.83988 0.84858 0.85496 Beta virt. eigenvalues -- 0.86210 0.86416 0.86837 0.88024 0.88242 Beta virt. eigenvalues -- 0.89169 0.89689 0.90802 0.91254 0.92320 Beta virt. eigenvalues -- 0.92670 0.93002 0.93533 0.94534 0.94824 Beta virt. eigenvalues -- 0.95532 0.96422 0.96920 0.97574 0.97777 Beta virt. eigenvalues -- 0.98067 0.99347 0.99893 0.99966 1.01061 Beta virt. eigenvalues -- 1.01554 1.01898 1.02110 1.03483 1.04280 Beta virt. eigenvalues -- 1.04806 1.05651 1.05837 1.06314 1.06800 Beta virt. eigenvalues -- 1.07478 1.08715 1.09539 1.10320 1.10416 Beta virt. eigenvalues -- 1.10744 1.11880 1.12145 1.13041 1.13352 Beta virt. eigenvalues -- 1.14249 1.14570 1.15698 1.16172 1.16761 Beta virt. eigenvalues -- 1.17816 1.18168 1.18488 1.19503 1.19694 Beta virt. eigenvalues -- 1.20835 1.21579 1.22696 1.23888 1.24221 Beta virt. eigenvalues -- 1.25185 1.25648 1.26143 1.26819 1.27214 Beta virt. eigenvalues -- 1.28135 1.28732 1.29661 1.31078 1.31622 Beta virt. eigenvalues -- 1.32483 1.34322 1.34475 1.35863 1.36598 Beta virt. eigenvalues -- 1.36862 1.37725 1.39567 1.40547 1.41722 Beta virt. eigenvalues -- 1.42354 1.42936 1.43235 1.43750 1.45460 Beta virt. eigenvalues -- 1.45843 1.46269 1.47806 1.48265 1.48762 Beta virt. eigenvalues -- 1.50062 1.50779 1.51306 1.51695 1.52427 Beta virt. eigenvalues -- 1.53325 1.53821 1.54746 1.54933 1.55937 Beta virt. eigenvalues -- 1.56826 1.57209 1.57989 1.58230 1.58573 Beta virt. eigenvalues -- 1.59630 1.59841 1.60837 1.61838 1.62332 Beta virt. eigenvalues -- 1.63625 1.64464 1.65083 1.66047 1.66820 Beta virt. eigenvalues -- 1.67516 1.68395 1.68991 1.69797 1.70530 Beta virt. eigenvalues -- 1.71562 1.71656 1.73580 1.74086 1.74622 Beta virt. eigenvalues -- 1.76055 1.76751 1.77475 1.78686 1.79804 Beta virt. eigenvalues -- 1.80320 1.81454 1.82070 1.82384 1.83388 Beta virt. eigenvalues -- 1.83692 1.84482 1.85388 1.86490 1.87908 Beta virt. eigenvalues -- 1.88307 1.89239 1.89393 1.91716 1.92333 Beta virt. eigenvalues -- 1.93182 1.94657 1.95295 1.97855 1.99201 Beta virt. eigenvalues -- 1.99822 2.00013 2.01176 2.02745 2.04300 Beta virt. eigenvalues -- 2.05088 2.06470 2.07489 2.09124 2.09745 Beta virt. eigenvalues -- 2.10620 2.11771 2.12194 2.12660 2.13372 Beta virt. eigenvalues -- 2.14118 2.14785 2.15801 2.16819 2.18836 Beta virt. eigenvalues -- 2.19657 2.21372 2.21862 2.22949 2.23563 Beta virt. eigenvalues -- 2.25260 2.26398 2.28087 2.28318 2.29038 Beta virt. eigenvalues -- 2.29751 2.31734 2.33645 2.35397 2.37296 Beta virt. eigenvalues -- 2.38554 2.40021 2.40776 2.40842 2.42366 Beta virt. eigenvalues -- 2.45325 2.46653 2.47351 2.48657 2.49708 Beta virt. eigenvalues -- 2.52175 2.53158 2.53949 2.56910 2.58044 Beta virt. eigenvalues -- 2.59347 2.60070 2.61762 2.64781 2.66012 Beta virt. eigenvalues -- 2.66893 2.69742 2.72502 2.73123 2.74363 Beta virt. eigenvalues -- 2.74791 2.76001 2.77955 2.79126 2.81259 Beta virt. eigenvalues -- 2.85103 2.87280 2.87518 2.88775 2.90844 Beta virt. eigenvalues -- 2.94645 2.94998 2.96311 2.97806 2.98294 Beta virt. eigenvalues -- 3.02063 3.03023 3.05004 3.06164 3.08448 Beta virt. eigenvalues -- 3.09889 3.11211 3.12897 3.14790 3.16985 Beta virt. eigenvalues -- 3.19304 3.20848 3.21328 3.22677 3.23229 Beta virt. eigenvalues -- 3.24294 3.26475 3.27780 3.30284 3.30965 Beta virt. eigenvalues -- 3.32770 3.34952 3.36353 3.36936 3.39907 Beta virt. eigenvalues -- 3.40845 3.41766 3.43835 3.45059 3.46456 Beta virt. eigenvalues -- 3.46516 3.48567 3.49263 3.50580 3.51560 Beta virt. eigenvalues -- 3.53041 3.53304 3.56124 3.57538 3.58308 Beta virt. eigenvalues -- 3.59369 3.60625 3.63169 3.64144 3.64483 Beta virt. eigenvalues -- 3.67483 3.68392 3.69502 3.69680 3.71979 Beta virt. eigenvalues -- 3.73261 3.74158 3.76132 3.76266 3.77803 Beta virt. eigenvalues -- 3.79340 3.79913 3.80781 3.83514 3.84355 Beta virt. eigenvalues -- 3.86571 3.87375 3.89416 3.90734 3.91835 Beta virt. eigenvalues -- 3.92676 3.94187 3.94983 3.96956 3.98615 Beta virt. eigenvalues -- 4.00366 4.01312 4.04039 4.04933 4.05540 Beta virt. eigenvalues -- 4.06460 4.07169 4.09480 4.10831 4.10996 Beta virt. eigenvalues -- 4.12452 4.13562 4.14847 4.15550 4.17016 Beta virt. eigenvalues -- 4.17649 4.20114 4.20730 4.22498 4.22932 Beta virt. eigenvalues -- 4.24349 4.26058 4.26240 4.29678 4.31662 Beta virt. eigenvalues -- 4.32922 4.34114 4.34962 4.36452 4.37467 Beta virt. eigenvalues -- 4.39220 4.41101 4.43581 4.44948 4.46258 Beta virt. eigenvalues -- 4.47519 4.48517 4.49789 4.51460 4.53002 Beta virt. eigenvalues -- 4.53871 4.55352 4.56792 4.57476 4.60695 Beta virt. eigenvalues -- 4.61326 4.61960 4.62510 4.65478 4.66249 Beta virt. eigenvalues -- 4.69809 4.70401 4.71276 4.73460 4.74093 Beta virt. eigenvalues -- 4.75230 4.76221 4.80564 4.82152 4.83708 Beta virt. eigenvalues -- 4.84002 4.86760 4.88086 4.90480 4.91936 Beta virt. eigenvalues -- 4.94508 4.96923 4.98762 5.00208 5.02072 Beta virt. eigenvalues -- 5.02730 5.04430 5.05060 5.06561 5.07645 Beta virt. eigenvalues -- 5.08545 5.10935 5.11379 5.14082 5.14447 Beta virt. eigenvalues -- 5.16302 5.17037 5.18710 5.21978 5.23091 Beta virt. eigenvalues -- 5.23852 5.24770 5.26925 5.28188 5.29584 Beta virt. eigenvalues -- 5.29955 5.31116 5.32450 5.35994 5.38953 Beta virt. eigenvalues -- 5.40753 5.42189 5.45187 5.49336 5.54246 Beta virt. eigenvalues -- 5.54901 5.55546 5.58261 5.62581 5.64810 Beta virt. eigenvalues -- 5.66315 5.71724 5.75581 5.79007 5.82431 Beta virt. eigenvalues -- 5.85753 5.90241 5.92291 5.93101 5.95597 Beta virt. eigenvalues -- 5.97514 6.00817 6.02554 6.06756 6.07191 Beta virt. eigenvalues -- 6.13979 6.15951 6.28195 6.30808 6.32752 Beta virt. eigenvalues -- 6.36114 6.39885 6.43193 6.45118 6.48130 Beta virt. eigenvalues -- 6.49568 6.50526 6.53362 6.53592 6.55287 Beta virt. eigenvalues -- 6.57955 6.61649 6.64087 6.65697 6.74332 Beta virt. eigenvalues -- 6.75987 6.76504 6.78499 6.79538 6.81533 Beta virt. eigenvalues -- 6.88123 6.90633 6.94079 6.97102 6.98574 Beta virt. eigenvalues -- 6.99046 7.01783 7.02083 7.03752 7.07187 Beta virt. eigenvalues -- 7.09180 7.10317 7.12196 7.14624 7.18971 Beta virt. eigenvalues -- 7.21073 7.26849 7.31184 7.35915 7.41172 Beta virt. eigenvalues -- 7.44642 7.49130 7.58096 7.68342 7.71166 Beta virt. eigenvalues -- 7.76232 7.80809 7.86399 8.18870 8.22722 Beta virt. eigenvalues -- 8.31706 8.39867 15.02866 15.32901 15.36803 Beta virt. eigenvalues -- 15.75300 16.67410 17.11096 17.73996 18.44716 Beta virt. eigenvalues -- 19.35404 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.363009 0.398038 -0.003531 -0.016634 -0.008206 0.004361 2 C 0.398038 6.560049 0.336581 0.545063 -0.394129 -0.338635 3 H -0.003531 0.336581 0.397897 -0.023640 0.008313 0.003063 4 H -0.016634 0.545063 -0.023640 0.474840 -0.118248 -0.076895 5 C -0.008206 -0.394129 0.008313 -0.118248 5.908274 0.323422 6 H 0.004361 -0.338635 0.003063 -0.076895 0.323422 0.821907 7 C 0.012364 0.085121 -0.054023 0.013908 -0.241337 -0.150205 8 H 0.000280 -0.025537 0.006583 -0.007193 -0.041743 0.020948 9 C -0.018628 -0.031059 -0.019321 0.010182 0.094236 0.053275 10 H 0.000011 -0.055593 0.007190 -0.007095 -0.005536 0.022526 11 C 0.001045 0.000255 0.002707 -0.001606 -0.018646 -0.002814 12 H 0.000148 0.001126 -0.000096 -0.000206 -0.002043 -0.000241 13 H 0.000412 -0.000280 0.000197 -0.000030 0.004459 0.000145 14 H 0.000050 -0.001764 -0.000382 -0.000018 -0.001528 -0.000168 15 O -0.003627 0.084366 0.015941 0.030717 -0.155461 -0.151869 16 O 0.002363 -0.005632 -0.004144 -0.002837 -0.023402 -0.030226 17 H 0.000481 0.011475 -0.000634 0.000952 0.041624 -0.020177 18 O 0.000111 -0.000242 0.005162 -0.002790 -0.004019 0.005981 19 O -0.001322 0.002421 -0.000736 0.001431 0.084030 -0.057773 20 H -0.000074 -0.001537 -0.000010 -0.000189 -0.010604 0.005287 7 8 9 10 11 12 1 H 0.012364 0.000280 -0.018628 0.000011 0.001045 0.000148 2 C 0.085121 -0.025537 -0.031059 -0.055593 0.000255 0.001126 3 H -0.054023 0.006583 -0.019321 0.007190 0.002707 -0.000096 4 H 0.013908 -0.007193 0.010182 -0.007095 -0.001606 -0.000206 5 C -0.241337 -0.041743 0.094236 -0.005536 -0.018646 -0.002043 6 H -0.150205 0.020948 0.053275 0.022526 -0.002814 -0.000241 7 C 5.942806 0.296389 -0.385704 0.002495 -0.006808 0.003375 8 H 0.296389 0.721007 -0.240799 0.049960 0.012638 -0.010109 9 C -0.385704 -0.240799 7.270976 0.061347 -0.150766 -0.046981 10 H 0.002495 0.049960 0.061347 0.664888 -0.082702 -0.035895 11 C -0.006808 0.012638 -0.150766 -0.082702 6.027180 0.433353 12 H 0.003375 -0.010109 -0.046981 -0.035895 0.433353 0.404056 13 H -0.023605 0.009477 0.021340 0.005363 0.378837 -0.021101 14 H -0.007861 -0.004579 -0.009330 -0.010459 0.384047 0.001673 15 O 0.065736 0.010900 0.033165 -0.013216 -0.002953 -0.000180 16 O -0.013828 -0.006211 -0.017601 0.008644 -0.001461 -0.000199 17 H -0.050125 -0.003683 0.008850 -0.009734 0.003578 0.000033 18 O 0.032947 -0.113262 -0.053497 -0.019264 -0.000022 0.008772 19 O -0.116764 0.005024 0.008343 -0.004946 -0.000791 -0.000090 20 H -0.003259 0.029798 -0.001527 0.001410 0.000739 0.000017 13 14 15 16 17 18 1 H 0.000412 0.000050 -0.003627 0.002363 0.000481 0.000111 2 C -0.000280 -0.001764 0.084366 -0.005632 0.011475 -0.000242 3 H 0.000197 -0.000382 0.015941 -0.004144 -0.000634 0.005162 4 H -0.000030 -0.000018 0.030717 -0.002837 0.000952 -0.002790 5 C 0.004459 -0.001528 -0.155461 -0.023402 0.041624 -0.004019 6 H 0.000145 -0.000168 -0.151869 -0.030226 -0.020177 0.005981 7 C -0.023605 -0.007861 0.065736 -0.013828 -0.050125 0.032947 8 H 0.009477 -0.004579 0.010900 -0.006211 -0.003683 -0.113262 9 C 0.021340 -0.009330 0.033165 -0.017601 0.008850 -0.053497 10 H 0.005363 -0.010459 -0.013216 0.008644 -0.009734 -0.019264 11 C 0.378837 0.384047 -0.002953 -0.001461 0.003578 -0.000022 12 H -0.021101 0.001673 -0.000180 -0.000199 0.000033 0.008772 13 H 0.372671 0.012607 -0.000018 0.000061 0.000341 -0.014954 14 H 0.012607 0.341236 0.001083 -0.000360 0.000415 0.001982 15 O -0.000018 0.001083 8.801147 -0.232164 0.036126 -0.008954 16 O 0.000061 -0.000360 -0.232164 8.562338 0.173654 -0.000083 17 H 0.000341 0.000415 0.036126 0.173654 0.569454 0.000257 18 O -0.014954 0.001982 -0.008954 -0.000083 0.000257 8.813977 19 O -0.000036 -0.001332 -0.004877 0.010678 0.012221 -0.213863 20 H -0.000813 -0.000439 0.000885 -0.002232 -0.002016 0.009273 19 20 1 H -0.001322 -0.000074 2 C 0.002421 -0.001537 3 H -0.000736 -0.000010 4 H 0.001431 -0.000189 5 C 0.084030 -0.010604 6 H -0.057773 0.005287 7 C -0.116764 -0.003259 8 H 0.005024 0.029798 9 C 0.008343 -0.001527 10 H -0.004946 0.001410 11 C -0.000791 0.000739 12 H -0.000090 0.000017 13 H -0.000036 -0.000813 14 H -0.001332 -0.000439 15 O -0.004877 0.000885 16 O 0.010678 -0.002232 17 H 0.012221 -0.002016 18 O -0.213863 0.009273 19 O 8.410577 0.165454 20 H 0.165454 0.659970 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.001766 0.002129 0.001100 -0.004637 0.000619 -0.001106 2 C 0.002129 0.019074 0.002501 -0.004352 -0.004637 0.000408 3 H 0.001100 0.002501 -0.000239 -0.003440 0.000540 -0.000519 4 H -0.004637 -0.004352 -0.003440 0.014379 -0.003916 0.002142 5 C 0.000619 -0.004637 0.000540 -0.003916 0.011955 0.003079 6 H -0.001106 0.000408 -0.000519 0.002142 0.003079 -0.001629 7 C 0.001865 0.003640 0.004024 -0.005269 -0.005635 -0.000170 8 H 0.002169 0.005326 0.000834 -0.001716 -0.009840 -0.002732 9 C -0.006340 -0.005272 -0.008154 0.011239 -0.017668 -0.001072 10 H -0.000011 -0.002160 -0.001032 0.000098 0.002887 -0.000698 11 C 0.000220 0.000099 0.000500 -0.000933 -0.002416 0.000181 12 H 0.000048 0.000256 0.000355 -0.000101 -0.000189 0.000027 13 H -0.000024 -0.000465 -0.000090 -0.000002 0.000339 -0.000065 14 H -0.000056 -0.000206 -0.000358 0.000063 0.000250 0.000014 15 O -0.000346 0.000090 -0.001045 0.000171 0.004344 -0.000115 16 O 0.000116 0.000007 0.000153 -0.000183 0.000131 0.000248 17 H -0.000031 -0.000186 -0.000095 0.000067 0.000424 -0.000004 18 O -0.000460 -0.002513 -0.000589 0.000290 0.015723 0.002292 19 O 0.000269 0.001175 0.000326 -0.000217 -0.005512 -0.000913 20 H 0.000026 0.000096 0.000035 -0.000029 -0.000348 0.000005 7 8 9 10 11 12 1 H 0.001865 0.002169 -0.006340 -0.000011 0.000220 0.000048 2 C 0.003640 0.005326 -0.005272 -0.002160 0.000099 0.000256 3 H 0.004024 0.000834 -0.008154 -0.001032 0.000500 0.000355 4 H -0.005269 -0.001716 0.011239 0.000098 -0.000933 -0.000101 5 C -0.005635 -0.009840 -0.017668 0.002887 -0.002416 -0.000189 6 H -0.000170 -0.002732 -0.001072 -0.000698 0.000181 0.000027 7 C -0.065424 0.036124 0.013489 0.020248 0.024607 0.000619 8 H 0.036124 0.046304 -0.050565 0.003613 0.003790 -0.000231 9 C 0.013489 -0.050565 1.263681 -0.073202 -0.085287 0.007621 10 H 0.020248 0.003613 -0.073202 -0.067395 0.009970 -0.000082 11 C 0.024607 0.003790 -0.085287 0.009970 -0.046634 0.005956 12 H 0.000619 -0.000231 0.007621 -0.000082 0.005956 0.005176 13 H 0.003398 0.001313 -0.011547 -0.000609 0.002057 0.004150 14 H -0.003602 -0.000560 -0.009634 0.000293 0.020491 -0.003449 15 O -0.007412 -0.000087 0.002753 0.000277 -0.000336 -0.000074 16 O -0.000388 0.000026 0.000033 -0.000179 -0.000021 0.000004 17 H 0.000132 0.000056 -0.001220 0.000140 -0.000140 -0.000014 18 O -0.032554 -0.025545 0.004882 -0.001893 0.004500 -0.000326 19 O 0.008394 0.007722 -0.001538 0.000236 -0.000179 0.000095 20 H 0.000652 0.000071 0.000320 0.000038 -0.000254 0.000019 13 14 15 16 17 18 1 H -0.000024 -0.000056 -0.000346 0.000116 -0.000031 -0.000460 2 C -0.000465 -0.000206 0.000090 0.000007 -0.000186 -0.002513 3 H -0.000090 -0.000358 -0.001045 0.000153 -0.000095 -0.000589 4 H -0.000002 0.000063 0.000171 -0.000183 0.000067 0.000290 5 C 0.000339 0.000250 0.004344 0.000131 0.000424 0.015723 6 H -0.000065 0.000014 -0.000115 0.000248 -0.000004 0.002292 7 C 0.003398 -0.003602 -0.007412 -0.000388 0.000132 -0.032554 8 H 0.001313 -0.000560 -0.000087 0.000026 0.000056 -0.025545 9 C -0.011547 -0.009634 0.002753 0.000033 -0.001220 0.004882 10 H -0.000609 0.000293 0.000277 -0.000179 0.000140 -0.001893 11 C 0.002057 0.020491 -0.000336 -0.000021 -0.000140 0.004500 12 H 0.004150 -0.003449 -0.000074 0.000004 -0.000014 -0.000326 13 H -0.003301 0.001445 0.000067 -0.000011 0.000012 0.001070 14 H 0.001445 0.040560 0.000040 0.000005 0.000048 0.000379 15 O 0.000067 0.000040 0.003135 0.000435 0.000468 0.000214 16 O -0.000011 0.000005 0.000435 0.000027 0.000102 -0.000504 17 H 0.000012 0.000048 0.000468 0.000102 -0.000917 0.000546 18 O 0.001070 0.000379 0.000214 -0.000504 0.000546 0.088253 19 O -0.000207 -0.000510 -0.000333 0.000208 0.000032 -0.017636 20 H -0.000023 -0.000130 -0.000040 0.000025 -0.000067 -0.001030 19 20 1 H 0.000269 0.000026 2 C 0.001175 0.000096 3 H 0.000326 0.000035 4 H -0.000217 -0.000029 5 C -0.005512 -0.000348 6 H -0.000913 0.000005 7 C 0.008394 0.000652 8 H 0.007722 0.000071 9 C -0.001538 0.000320 10 H 0.000236 0.000038 11 C -0.000179 -0.000254 12 H 0.000095 0.000019 13 H -0.000207 -0.000023 14 H -0.000510 -0.000130 15 O -0.000333 -0.000040 16 O 0.000208 0.000025 17 H 0.000032 -0.000067 18 O -0.017636 -0.001030 19 O 0.034509 0.002302 20 H 0.002302 -0.001565 Mulliken charges and spin densities: 1 2 1 H 0.269349 -0.002685 2 C -1.170086 0.015010 3 H 0.322885 -0.005195 4 H 0.180288 0.003653 5 C 0.560545 -0.009869 6 H 0.568089 -0.000626 7 C 0.598378 -0.003262 8 H 0.290111 0.016072 9 C -0.586500 1.032521 10 H 0.420606 -0.109461 11 C -0.975812 -0.063828 12 H 0.264588 0.019860 13 H 0.254924 -0.002493 14 H 0.295127 0.045083 15 O -0.506749 0.002205 16 O -0.417359 0.000233 17 H 0.226910 -0.000646 18 O -0.447512 0.035099 19 O -0.297651 0.028223 20 H 0.149868 0.000104 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.397564 0.010784 5 C 1.128634 -0.010495 7 C 0.888490 0.012811 9 C -0.165894 0.923059 11 C -0.161173 -0.001378 15 O -0.506749 0.002205 16 O -0.190449 -0.000413 18 O -0.447512 0.035099 19 O -0.147783 0.028327 APT charges: 1 1 H 0.000461 2 C 0.008374 3 H 0.011037 4 H 0.000663 5 C 0.376912 6 H -0.017640 7 C 0.414510 8 H -0.049471 9 C -0.037711 10 H 0.030581 11 C 0.035089 12 H -0.004522 13 H -0.008517 14 H 0.001171 15 O -0.333019 16 O -0.288806 17 H 0.273041 18 O -0.309397 19 O -0.345749 20 H 0.242993 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 2 C 0.020534 5 C 0.359273 7 C 0.365039 9 C -0.007130 11 C 0.023222 15 O -0.333019 16 O -0.015766 18 O -0.309397 19 O -0.102756 Electronic spatial extent (au): = 1330.8792 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.7093 Y= -0.0171 Z= 2.1669 Tot= 4.2959 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.6321 YY= -51.0443 ZZ= -53.5076 XY= 2.5094 XZ= -2.5227 YZ= 0.7106 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.5708 YY= 3.0171 ZZ= 0.5537 XY= 2.5094 XZ= -2.5227 YZ= 0.7106 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 8.4323 YYY= 28.4381 ZZZ= 0.3500 XYY= 4.0385 XXY= 3.3492 XXZ= 7.5494 XZZ= 2.7983 YZZ= 9.1431 YYZ= 4.9185 XYZ= 8.3926 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -853.2891 YYYY= -523.6360 ZZZZ= -272.5138 XXXY= 9.0906 XXXZ= -13.7065 YYYX= 28.3148 YYYZ= 34.4205 ZZZX= 11.2658 ZZZY= 9.3429 XXYY= -226.4540 XXZZ= -187.9649 YYZZ= -124.4710 XXYZ= 5.9158 YYXZ= 13.4200 ZZXY= 2.6996 N-N= 5.084578892126D+02 E-N=-2.184315344778D+03 KE= 4.949974694132D+02 Exact polarizability: 88.083 -3.247 88.842 -1.503 0.527 76.819 Approx polarizability: 85.980 -3.943 93.193 -0.337 2.309 86.054 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) -0.00006 -0.27289 -0.09737 -0.09102 2 C(13) 0.00511 5.74353 2.04943 1.91583 3 H(1) 0.00079 3.54597 1.26529 1.18281 4 H(1) 0.00074 3.29477 1.17566 1.09902 5 C(13) 0.00227 2.55705 0.91242 0.85294 6 H(1) 0.00041 1.83482 0.65471 0.61203 7 C(13) -0.01489 -16.73829 -5.97264 -5.58329 8 H(1) 0.00696 31.08922 11.09341 10.37025 9 C(13) 0.03565 40.08226 14.30235 13.37000 10 H(1) -0.01310 -58.53329 -20.88613 -19.52460 11 C(13) -0.02636 -29.63603 -10.57487 -9.88552 12 H(1) 0.00684 30.58360 10.91299 10.20159 13 H(1) 0.00781 34.91780 12.45954 11.64732 14 H(1) 0.03027 135.30068 48.27864 45.13145 15 O(17) 0.00051 -0.30661 -0.10941 -0.10227 16 O(17) 0.00010 -0.06265 -0.02236 -0.02090 17 H(1) 0.00003 0.11408 0.04071 0.03805 18 O(17) 0.14430 -87.47487 -31.21321 -29.17848 19 O(17) 0.00120 -0.72790 -0.25973 -0.24280 20 H(1) -0.00027 -1.19948 -0.42801 -0.40010 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.000272 -0.002803 0.003075 2 Atom 0.005839 -0.005925 0.000085 3 Atom 0.003674 0.002093 -0.005767 4 Atom 0.002682 -0.001198 -0.001484 5 Atom 0.013760 -0.007275 -0.006486 6 Atom 0.003329 -0.001984 -0.001345 7 Atom -0.000434 -0.002562 0.002996 8 Atom -0.009058 -0.002472 0.011530 9 Atom -0.548758 0.539241 0.009517 10 Atom -0.048642 0.014010 0.034632 11 Atom 0.007181 0.003823 -0.011005 12 Atom 0.013607 -0.007598 -0.006009 13 Atom 0.010351 -0.006738 -0.003614 14 Atom 0.008832 -0.001358 -0.007474 15 Atom 0.016982 -0.008616 -0.008366 16 Atom 0.003082 -0.001784 -0.001298 17 Atom 0.003963 -0.000980 -0.002983 18 Atom -0.083042 0.068544 0.014499 19 Atom -0.011228 0.047458 -0.036230 20 Atom 0.000416 0.003113 -0.003529 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.002179 -0.004763 -0.002673 2 Atom 0.001825 -0.010869 -0.000426 3 Atom 0.008618 -0.005487 -0.002708 4 Atom 0.002328 -0.002007 -0.000751 5 Atom -0.003286 -0.007077 0.000109 6 Atom -0.001526 -0.003712 0.001029 7 Atom -0.004990 -0.010736 0.007682 8 Atom -0.003869 -0.006869 0.009158 9 Atom -0.035714 0.027014 -0.777325 10 Atom 0.028687 0.045522 0.021186 11 Atom 0.006266 -0.001136 -0.012412 12 Atom -0.006734 -0.005671 0.001582 13 Atom 0.003869 0.010152 0.003190 14 Atom 0.009700 -0.004485 -0.005123 15 Atom 0.002533 -0.005759 -0.002458 16 Atom -0.001290 0.000608 -0.001038 17 Atom -0.004328 0.002148 -0.000984 18 Atom -0.001309 0.029224 -0.116556 19 Atom -0.066859 -0.040020 0.061892 20 Atom 0.001053 0.000465 0.005028 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0041 -2.166 -0.773 -0.723 -0.5434 0.8380 -0.0488 1 H(1) Bbb -0.0035 -1.883 -0.672 -0.628 0.6306 0.4459 0.6352 Bcc 0.0076 4.049 1.445 1.351 -0.5541 -0.3144 0.7708 Baa -0.0085 -1.144 -0.408 -0.382 0.5997 -0.2993 0.7422 2 C(13) Bbb -0.0058 -0.782 -0.279 -0.261 0.1189 0.9505 0.2872 Bcc 0.0143 1.926 0.687 0.642 0.7914 0.0840 -0.6055 Baa -0.0085 -4.552 -1.624 -1.519 0.5213 -0.2121 0.8266 3 H(1) Bbb -0.0048 -2.575 -0.919 -0.859 -0.4532 0.7519 0.4788 Bcc 0.0134 7.127 2.543 2.377 0.7231 0.6242 -0.2958 Baa -0.0024 -1.296 -0.462 -0.432 0.5137 -0.5930 0.6200 4 H(1) Bbb -0.0021 -1.122 -0.400 -0.374 -0.0445 0.7033 0.7095 Bcc 0.0045 2.418 0.863 0.807 0.8568 0.3920 -0.3349 Baa -0.0092 -1.237 -0.441 -0.413 0.3196 0.4950 0.8080 5 C(13) Bbb -0.0072 -0.965 -0.344 -0.322 -0.0379 0.8587 -0.5110 Bcc 0.0164 2.202 0.786 0.735 0.9468 -0.1327 -0.2933 Baa -0.0034 -1.825 -0.651 -0.609 0.4495 -0.1529 0.8801 6 H(1) Bbb -0.0024 -1.275 -0.455 -0.425 0.2740 0.9613 0.0270 Bcc 0.0058 3.099 1.106 1.034 0.8502 -0.2290 -0.4740 Baa -0.0100 -1.339 -0.478 -0.446 0.6373 -0.3046 0.7079 7 C(13) Bbb -0.0065 -0.875 -0.312 -0.292 0.5181 0.8493 -0.1010 Bcc 0.0165 2.213 0.790 0.738 -0.5704 0.4312 0.6991 Baa -0.0114 -6.061 -2.163 -2.022 0.9570 0.2053 0.2050 8 H(1) Bbb -0.0070 -3.714 -1.325 -1.239 -0.0883 0.8792 -0.4682 Bcc 0.0183 9.775 3.488 3.261 -0.2764 0.4300 0.8595 Baa -0.5504 -73.854 -26.353 -24.635 0.9482 -0.1633 -0.2724 9 C(13) Bbb -0.5464 -73.327 -26.165 -24.459 0.3164 0.5591 0.7663 Bcc 1.0968 147.181 52.518 49.094 -0.0272 0.8129 -0.5818 Baa -0.0727 -38.768 -13.833 -12.932 0.9132 -0.2181 -0.3444 10 H(1) Bbb 0.0008 0.405 0.144 0.135 0.0016 0.8468 -0.5319 Bcc 0.0719 38.363 13.689 12.796 0.4076 0.4851 0.7736 Baa -0.0182 -2.447 -0.873 -0.816 -0.0867 0.5072 0.8575 11 C(13) Bbb 0.0029 0.386 0.138 0.129 0.7967 -0.4814 0.3654 Bcc 0.0154 2.061 0.735 0.687 0.5981 0.7148 -0.3623 Baa -0.0096 -5.100 -1.820 -1.701 0.2857 0.9579 0.0296 12 H(1) Bbb -0.0075 -4.006 -1.430 -1.336 0.2288 -0.0982 0.9685 Bcc 0.0171 9.106 3.249 3.037 0.9306 -0.2699 -0.2472 Baa -0.0095 -5.081 -1.813 -1.695 -0.3209 -0.4854 0.8133 13 H(1) Bbb -0.0072 -3.839 -1.370 -1.281 -0.3915 0.8499 0.3527 Bcc 0.0167 8.921 3.183 2.976 0.8624 0.2052 0.4628 Baa -0.0105 -5.582 -1.992 -1.862 -0.0896 0.5592 0.8242 14 H(1) Bbb -0.0060 -3.203 -1.143 -1.068 -0.5746 0.6469 -0.5014 Bcc 0.0165 8.785 3.135 2.930 0.8136 0.5184 -0.2634 Baa -0.0112 0.808 0.288 0.269 0.0988 0.6381 0.7636 15 O(17) Bbb -0.0074 0.535 0.191 0.179 -0.2228 0.7621 -0.6080 Bcc 0.0186 -1.343 -0.479 -0.448 0.9698 0.1101 -0.2175 Baa -0.0027 0.194 0.069 0.065 0.1246 0.8201 0.5585 16 O(17) Bbb -0.0009 0.063 0.022 0.021 -0.2909 -0.5080 0.8108 Bcc 0.0036 -0.257 -0.092 -0.086 0.9486 -0.2635 0.1753 Baa -0.0037 -1.994 -0.712 -0.665 -0.4813 -0.4984 0.7211 17 H(1) Bbb -0.0033 -1.756 -0.627 -0.586 0.2353 0.7190 0.6540 Bcc 0.0070 3.750 1.338 1.251 0.8444 -0.4845 0.2288 Baa -0.1036 7.494 2.674 2.500 0.7544 -0.3642 -0.5462 18 O(17) Bbb -0.0591 4.277 1.526 1.427 0.6517 0.5150 0.5568 Bcc 0.1627 -11.772 -4.200 -3.927 -0.0786 0.7760 -0.6259 Baa -0.0700 5.062 1.806 1.689 0.2102 -0.3595 0.9091 19 O(17) Bbb -0.0549 3.972 1.417 1.325 0.8421 0.5390 0.0184 Bcc 0.1249 -9.034 -3.224 -3.014 -0.4966 0.7617 0.4161 Baa -0.0062 -3.327 -1.187 -1.110 0.0136 -0.4748 0.8800 20 H(1) Bbb 0.0002 0.098 0.035 0.033 0.9798 -0.1693 -0.1065 Bcc 0.0061 3.229 1.152 1.077 0.1996 0.8636 0.4629 --------------------------------------------------------------------------------- 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 --- -6.1927 -0.0006 0.0004 0.0007 2.9278 7.6109 Low frequencies --- 47.4788 69.5761 89.8779 Diagonal vibrational polarizability: 19.3680554 34.6711139 41.1976274 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 -- 47.4646 69.5667 89.8763 Red. masses -- 1.7681 2.2484 1.8744 Frc consts -- 0.0023 0.0064 0.0089 IR Inten -- 0.1251 0.2737 0.1065 Atom AN X Y Z X Y Z X Y Z 1 1 -0.12 0.02 0.06 0.10 -0.14 -0.15 -0.04 -0.07 -0.03 2 6 -0.08 0.01 0.04 0.03 -0.07 -0.11 -0.06 -0.03 -0.02 3 1 -0.07 -0.02 0.07 -0.03 -0.03 -0.20 -0.10 -0.04 -0.05 4 1 -0.09 0.04 0.01 0.03 -0.06 -0.07 -0.07 0.00 -0.01 5 6 -0.03 0.00 0.01 0.01 -0.03 -0.01 -0.02 -0.02 0.00 6 1 -0.03 0.03 -0.03 0.02 -0.07 0.05 -0.01 -0.02 0.01 7 6 -0.01 -0.03 0.03 0.01 -0.01 0.00 -0.01 -0.04 0.02 8 1 -0.03 -0.04 0.04 -0.02 0.04 0.01 -0.04 0.00 0.03 9 6 -0.01 -0.05 0.05 0.05 -0.03 0.07 0.03 -0.07 0.08 10 1 -0.01 -0.20 0.15 0.10 -0.08 0.07 0.07 -0.22 0.15 11 6 -0.03 0.14 -0.11 0.05 0.00 0.09 0.00 0.16 0.02 12 1 0.04 0.00 0.23 0.09 -0.21 0.51 0.11 0.45 -0.37 13 1 0.01 0.63 -0.19 -0.02 0.47 0.05 0.07 -0.19 0.04 14 1 -0.16 -0.08 -0.54 0.08 -0.26 -0.32 -0.21 0.46 0.38 15 8 0.01 -0.02 -0.01 -0.01 0.07 0.00 -0.02 0.02 0.00 16 8 0.06 -0.01 -0.06 -0.10 0.07 0.14 -0.03 0.03 0.04 17 1 0.09 -0.03 -0.03 -0.13 0.10 0.10 -0.03 0.02 0.03 18 8 0.03 -0.03 0.04 0.00 -0.03 -0.06 0.02 -0.07 -0.04 19 8 0.04 -0.02 0.04 -0.02 0.01 -0.10 0.09 0.01 -0.07 20 1 0.05 -0.04 0.05 -0.03 0.04 -0.14 0.12 -0.01 -0.11 4 5 6 A A A Frequencies -- 114.8448 151.0105 194.1856 Red. masses -- 5.7093 4.0380 1.4055 Frc consts -- 0.0444 0.0543 0.0312 IR Inten -- 1.3943 7.7698 1.2239 Atom AN X Y Z X Y Z X Y Z 1 1 0.01 -0.07 0.00 0.30 -0.20 -0.17 0.46 -0.06 -0.22 2 6 -0.02 -0.01 0.02 0.13 -0.13 -0.08 -0.02 0.04 0.02 3 1 -0.07 -0.02 -0.02 0.07 -0.01 -0.25 -0.47 -0.07 -0.24 4 1 -0.03 0.04 0.03 0.18 -0.22 0.05 -0.03 0.23 0.52 5 6 0.04 0.01 0.07 -0.05 -0.07 0.06 0.00 0.02 -0.01 6 1 0.08 0.01 0.11 -0.06 -0.17 0.16 0.06 0.07 0.01 7 6 0.06 -0.04 0.06 -0.09 0.02 0.01 0.01 -0.01 -0.06 8 1 0.08 -0.05 0.06 -0.06 0.09 -0.01 0.02 -0.04 -0.05 9 6 0.00 -0.06 0.02 -0.09 0.03 0.01 0.04 0.01 -0.05 10 1 -0.07 -0.09 0.08 -0.08 0.06 -0.01 0.09 0.00 -0.07 11 6 0.00 -0.02 -0.14 -0.09 0.00 0.05 0.04 0.04 0.05 12 1 -0.03 0.07 -0.35 -0.09 -0.02 0.09 0.09 0.04 0.11 13 1 0.13 -0.18 -0.17 -0.12 0.04 0.05 -0.04 0.07 0.07 14 1 -0.11 0.08 -0.02 -0.06 -0.02 0.02 0.06 0.03 0.05 15 8 0.02 0.08 0.08 -0.12 -0.06 0.10 -0.08 -0.01 0.04 16 8 0.22 0.17 0.06 0.26 0.08 -0.05 0.00 0.00 -0.04 17 1 0.31 0.04 0.06 0.42 -0.09 0.18 0.03 -0.06 -0.09 18 8 0.08 -0.05 0.04 -0.13 0.01 -0.06 0.03 0.00 -0.01 19 8 -0.37 -0.10 -0.19 0.09 0.11 -0.01 -0.01 -0.06 0.02 20 1 -0.54 0.01 0.06 0.15 0.17 -0.28 -0.02 -0.11 0.12 7 8 9 A A A Frequencies -- 204.1273 224.5496 256.2828 Red. masses -- 2.2360 1.9986 1.9791 Frc consts -- 0.0549 0.0594 0.0766 IR Inten -- 3.3014 28.5086 43.2560 Atom AN X Y Z X Y Z X Y Z 1 1 -0.43 0.19 0.29 -0.05 0.05 0.03 -0.08 -0.14 0.00 2 6 -0.04 0.03 0.09 0.09 -0.01 -0.04 -0.13 -0.05 0.03 3 1 0.31 0.02 0.37 0.29 0.09 0.03 -0.27 -0.13 -0.01 4 1 -0.04 -0.07 -0.28 0.13 -0.16 -0.20 -0.18 0.10 0.08 5 6 0.00 -0.02 -0.02 -0.03 0.01 -0.01 0.02 -0.05 0.03 6 1 0.07 0.04 0.00 -0.03 -0.03 0.04 0.01 -0.02 -0.01 7 6 0.01 -0.05 -0.10 -0.02 0.00 0.00 0.00 -0.03 0.02 8 1 0.04 -0.05 -0.12 -0.05 -0.10 0.02 0.05 -0.01 0.00 9 6 0.06 0.04 -0.12 -0.03 0.00 0.00 0.00 0.09 -0.06 10 1 0.14 0.13 -0.23 -0.02 0.01 -0.02 -0.01 0.33 -0.21 11 6 0.05 0.07 0.08 -0.03 0.02 0.03 0.01 0.01 0.00 12 1 0.15 0.06 0.21 0.00 0.03 0.05 -0.02 -0.02 0.03 13 1 -0.11 0.12 0.13 -0.07 0.04 0.04 -0.03 0.01 0.01 14 1 0.12 0.04 0.08 -0.04 0.03 0.03 0.07 -0.02 -0.02 15 8 -0.10 -0.01 0.03 -0.12 -0.03 0.04 0.10 -0.01 -0.01 16 8 0.06 0.07 0.04 -0.03 -0.01 -0.02 0.05 -0.02 0.06 17 1 0.12 -0.01 0.09 0.00 -0.11 -0.26 0.03 0.04 0.17 18 8 -0.04 -0.04 -0.07 0.16 0.02 0.06 -0.07 -0.02 -0.01 19 8 0.00 -0.11 0.02 0.00 0.05 -0.08 0.01 0.10 -0.08 20 1 -0.01 -0.04 -0.07 0.10 -0.49 0.62 0.22 -0.52 0.50 10 11 12 A A A Frequencies -- 268.7387 308.8029 360.4503 Red. masses -- 1.9410 3.1125 3.6830 Frc consts -- 0.0826 0.1749 0.2819 IR Inten -- 39.2586 6.6418 4.2533 Atom AN X Y Z X Y Z X Y Z 1 1 0.12 0.14 0.02 -0.32 -0.23 -0.01 -0.08 -0.25 -0.06 2 6 0.09 0.05 0.03 -0.12 -0.04 -0.10 0.01 0.03 -0.10 3 1 0.12 0.03 0.07 -0.06 0.01 -0.11 0.08 0.22 -0.25 4 1 0.12 -0.02 0.09 -0.18 0.04 -0.37 0.00 -0.01 -0.33 5 6 0.01 0.02 -0.03 0.03 0.02 0.05 0.06 0.13 0.18 6 1 0.00 0.01 -0.04 0.11 0.03 0.12 0.09 0.11 0.23 7 6 -0.02 0.03 -0.05 0.06 0.05 0.00 0.06 0.00 0.05 8 1 -0.02 0.13 -0.05 0.03 0.13 0.02 0.21 0.07 -0.02 9 6 0.00 -0.10 0.07 0.15 0.03 0.08 -0.08 -0.02 -0.03 10 1 0.02 -0.42 0.27 0.14 -0.21 0.24 -0.10 0.30 -0.22 11 6 0.00 -0.03 0.00 0.19 -0.06 -0.08 -0.10 0.04 0.05 12 1 0.01 0.00 -0.04 0.04 -0.09 -0.19 0.01 0.07 0.12 13 1 0.05 -0.03 -0.02 0.35 -0.13 -0.13 -0.20 0.10 0.08 14 1 -0.07 -0.01 0.00 0.19 -0.07 -0.09 -0.13 0.05 0.04 15 8 0.04 0.04 -0.04 -0.13 -0.03 0.13 0.12 0.11 0.15 16 8 0.02 0.05 0.00 -0.02 -0.04 -0.07 -0.05 -0.05 -0.13 17 1 0.02 0.08 0.11 0.02 -0.12 -0.17 -0.12 0.01 -0.27 18 8 -0.14 0.03 -0.08 -0.09 0.06 -0.02 -0.05 -0.08 -0.08 19 8 -0.01 -0.05 0.04 -0.01 0.05 0.03 0.03 -0.14 -0.01 20 1 0.15 -0.53 0.49 0.04 -0.08 0.12 0.05 -0.20 0.03 13 14 15 A A A Frequencies -- 397.6919 445.4716 486.2767 Red. masses -- 2.6032 1.1852 2.6822 Frc consts -- 0.2426 0.1386 0.3737 IR Inten -- 6.3346 110.6747 13.1198 Atom AN X Y Z X Y Z X Y Z 1 1 0.19 0.18 0.02 -0.02 -0.03 -0.01 -0.03 0.02 -0.07 2 6 0.08 0.01 0.07 0.00 0.01 -0.02 -0.03 0.08 -0.07 3 1 0.14 0.04 0.09 0.01 0.04 -0.03 -0.04 0.12 -0.11 4 1 0.16 -0.15 0.22 -0.01 0.01 -0.05 -0.04 0.08 -0.10 5 6 -0.07 -0.01 0.00 0.00 0.02 0.01 -0.05 0.05 -0.04 6 1 -0.06 -0.02 0.02 0.02 0.02 0.03 -0.13 0.04 -0.12 7 6 -0.02 -0.07 0.12 0.02 -0.01 -0.02 -0.04 0.11 0.02 8 1 -0.10 -0.05 0.15 0.04 -0.03 -0.02 -0.17 0.23 0.07 9 6 0.07 0.05 0.08 0.00 -0.03 -0.02 -0.01 0.01 0.16 10 1 0.05 0.60 -0.26 0.00 -0.07 0.00 -0.05 0.67 -0.24 11 6 0.10 -0.01 -0.06 0.00 0.00 0.01 -0.01 0.00 -0.01 12 1 -0.03 -0.04 -0.16 0.04 0.02 0.02 -0.12 -0.01 -0.13 13 1 0.29 -0.05 -0.12 -0.04 0.02 0.02 0.21 0.00 -0.10 14 1 0.07 -0.04 -0.13 -0.02 0.01 0.02 -0.12 -0.02 -0.11 15 8 -0.06 0.07 -0.03 -0.01 -0.01 0.03 -0.02 -0.10 -0.02 16 8 -0.07 0.07 -0.12 -0.02 -0.03 -0.07 0.06 -0.05 0.11 17 1 -0.06 0.13 0.14 -0.02 0.26 0.95 0.09 -0.06 0.23 18 8 -0.07 -0.14 0.03 0.04 0.02 0.01 0.06 0.05 -0.10 19 8 0.02 -0.01 -0.03 -0.01 0.01 -0.01 0.03 -0.14 0.01 20 1 0.09 -0.11 -0.03 -0.03 0.01 0.05 -0.03 -0.09 0.05 16 17 18 A A A Frequencies -- 540.6974 569.5866 667.5655 Red. masses -- 2.5123 3.9802 3.7424 Frc consts -- 0.4327 0.7608 0.9826 IR Inten -- 15.0878 3.4842 12.2194 Atom AN X Y Z X Y Z X Y Z 1 1 0.02 -0.02 0.00 0.09 0.18 -0.18 -0.13 0.13 0.04 2 6 -0.01 -0.02 0.01 0.03 0.28 -0.15 0.03 0.06 -0.05 3 1 0.00 0.02 -0.02 0.09 0.47 -0.29 -0.13 -0.29 0.18 4 1 0.01 -0.08 0.03 0.08 0.11 -0.19 -0.11 0.45 -0.07 5 6 -0.07 0.00 0.03 -0.05 0.14 -0.04 0.29 -0.04 -0.16 6 1 -0.13 -0.04 0.02 -0.03 0.27 -0.15 0.37 -0.04 -0.08 7 6 -0.06 0.06 0.05 -0.04 -0.11 0.03 0.17 0.02 0.11 8 1 -0.07 0.07 0.07 -0.04 -0.27 0.05 0.09 0.03 0.15 9 6 -0.03 0.28 -0.03 0.02 0.01 -0.08 -0.05 0.10 0.08 10 1 -0.03 -0.55 0.51 0.07 -0.27 0.07 -0.23 0.05 0.22 11 6 0.01 0.02 -0.01 0.05 0.00 -0.01 -0.15 0.00 0.02 12 1 -0.25 -0.15 0.01 0.05 -0.02 0.03 -0.20 -0.03 0.02 13 1 0.02 -0.14 0.01 -0.02 -0.03 0.02 -0.15 0.00 0.02 14 1 0.35 -0.07 0.04 0.13 -0.01 0.03 -0.10 -0.01 0.02 15 8 0.02 0.01 -0.01 0.01 -0.08 0.01 -0.12 -0.05 -0.02 16 8 0.00 0.00 -0.01 0.07 -0.08 0.12 -0.02 0.04 -0.02 17 1 -0.01 0.05 0.15 0.08 -0.11 0.08 0.04 -0.02 0.09 18 8 0.06 -0.06 -0.03 -0.11 -0.16 0.11 -0.06 -0.08 0.03 19 8 0.04 -0.13 -0.05 -0.01 0.07 -0.02 0.01 -0.02 -0.03 20 1 0.01 -0.10 -0.01 0.08 -0.04 -0.09 0.05 -0.07 -0.03 19 20 21 A A A Frequencies -- 847.7113 907.8408 921.6179 Red. masses -- 2.5588 1.7661 3.2170 Frc consts -- 1.0834 0.8576 1.6099 IR Inten -- 9.8067 5.5119 37.2492 Atom AN X Y Z X Y Z X Y Z 1 1 0.10 -0.21 -0.02 0.02 0.64 -0.12 -0.15 -0.23 0.12 2 6 -0.04 -0.01 0.05 -0.04 0.01 -0.11 0.07 -0.01 0.02 3 1 0.08 0.28 -0.17 0.08 -0.24 0.25 -0.17 -0.22 0.04 4 1 0.07 -0.32 -0.01 0.02 -0.05 0.26 -0.11 0.41 -0.15 5 6 -0.07 0.03 0.08 -0.07 -0.05 -0.08 0.04 0.02 0.03 6 1 -0.19 0.15 -0.19 -0.11 -0.25 0.11 -0.18 -0.22 0.07 7 6 0.20 0.05 0.16 0.04 0.03 0.09 -0.13 0.28 -0.04 8 1 0.36 0.19 0.09 0.02 0.12 0.09 -0.15 0.09 -0.01 9 6 0.00 -0.03 -0.07 -0.01 -0.03 -0.04 -0.04 -0.09 -0.05 10 1 -0.25 -0.03 0.07 -0.19 0.02 0.03 -0.16 0.04 -0.07 11 6 0.02 -0.02 -0.04 0.04 -0.02 -0.04 0.11 -0.03 -0.05 12 1 0.32 0.08 0.14 0.28 0.05 0.11 0.46 0.10 0.11 13 1 -0.31 0.05 0.08 -0.23 0.03 0.05 -0.15 0.07 0.04 14 1 0.03 0.08 0.12 0.06 0.06 0.10 0.03 0.09 0.10 15 8 -0.06 -0.09 -0.13 0.01 0.07 0.08 0.00 -0.04 -0.02 16 8 -0.02 0.06 0.01 0.03 -0.07 0.01 -0.01 0.03 -0.01 17 1 0.06 -0.06 0.00 -0.02 0.00 -0.01 0.00 0.04 0.06 18 8 -0.02 0.02 -0.03 0.00 0.02 -0.02 -0.04 -0.08 0.16 19 8 0.00 -0.01 0.00 0.01 -0.01 0.00 0.04 -0.06 -0.08 20 1 0.00 -0.02 0.03 -0.01 0.00 0.02 0.04 -0.05 -0.07 22 23 24 A A A Frequencies -- 966.6899 987.4175 1011.5734 Red. masses -- 3.2349 2.3071 2.3946 Frc consts -- 1.7811 1.3253 1.4437 IR Inten -- 8.6826 6.7644 20.9326 Atom AN X Y Z X Y Z X Y Z 1 1 -0.10 -0.14 0.07 0.02 0.11 -0.03 0.09 0.04 -0.05 2 6 0.06 0.03 0.00 -0.03 -0.02 -0.01 -0.06 -0.07 0.02 3 1 -0.12 -0.11 0.00 0.03 -0.02 0.04 0.10 0.05 0.02 4 1 -0.06 0.33 -0.13 0.01 -0.10 0.08 0.06 -0.37 0.13 5 6 0.03 0.00 0.02 -0.03 0.00 0.01 -0.01 0.05 -0.04 6 1 -0.05 -0.11 0.05 -0.07 -0.03 0.00 0.04 0.16 -0.10 7 6 -0.08 -0.01 0.06 0.04 0.13 -0.05 0.08 0.16 -0.11 8 1 -0.22 0.12 0.11 0.20 0.06 -0.11 0.24 0.03 -0.16 9 6 -0.03 -0.06 0.01 0.02 0.08 -0.04 0.04 -0.08 0.07 10 1 -0.20 0.07 0.01 0.09 -0.08 0.02 0.08 0.09 -0.07 11 6 0.06 0.06 -0.08 -0.02 -0.10 0.09 -0.07 0.10 -0.03 12 1 0.04 -0.10 0.20 0.17 0.19 -0.21 -0.43 -0.20 0.10 13 1 -0.33 -0.17 0.09 0.33 0.26 -0.09 -0.15 -0.25 0.05 14 1 0.54 0.02 0.14 -0.68 0.01 -0.13 0.48 -0.07 0.02 15 8 0.01 -0.03 -0.01 -0.01 0.00 0.00 -0.04 0.07 -0.01 16 8 -0.01 0.03 -0.01 0.01 -0.01 0.00 0.04 -0.08 0.02 17 1 0.01 0.00 -0.02 0.00 0.00 0.02 -0.02 0.02 0.05 18 8 0.11 -0.13 -0.19 0.06 -0.16 -0.05 0.00 -0.11 0.06 19 8 -0.10 0.12 0.17 -0.06 0.08 0.09 -0.02 0.03 0.01 20 1 0.06 -0.04 0.04 0.08 -0.07 -0.02 0.06 -0.05 -0.05 25 26 27 A A A Frequencies -- 1023.1326 1053.5210 1124.5411 Red. masses -- 2.4509 2.4450 2.7056 Frc consts -- 1.5116 1.5989 2.0159 IR Inten -- 0.9825 6.4516 5.3800 Atom AN X Y Z X Y Z X Y Z 1 1 0.02 -0.41 0.09 -0.16 -0.04 0.10 -0.10 -0.11 0.09 2 6 0.02 -0.07 0.09 0.09 0.05 -0.02 0.06 -0.13 0.00 3 1 -0.02 0.06 -0.09 -0.15 -0.20 0.06 -0.09 -0.42 0.17 4 1 0.02 -0.12 -0.10 -0.08 0.47 -0.10 -0.01 0.06 0.05 5 6 0.04 0.07 -0.09 -0.04 -0.03 0.13 -0.05 0.21 -0.15 6 1 0.22 0.32 -0.17 -0.23 -0.31 0.24 -0.23 0.22 -0.32 7 6 -0.04 -0.04 0.02 0.03 -0.02 0.06 0.04 0.00 0.11 8 1 -0.38 -0.01 0.17 0.37 -0.03 -0.09 0.11 -0.15 0.07 9 6 -0.01 0.05 0.01 -0.02 -0.03 -0.04 -0.11 -0.07 -0.09 10 1 -0.24 0.05 0.13 0.17 -0.09 -0.10 -0.03 -0.12 -0.10 11 6 0.03 -0.06 -0.03 0.00 0.04 0.05 0.07 0.06 0.09 12 1 0.38 0.11 0.05 -0.22 -0.04 -0.08 -0.20 -0.02 -0.11 13 1 -0.17 0.13 0.02 0.27 -0.05 -0.04 0.47 -0.06 -0.05 14 1 -0.19 0.09 0.09 0.04 -0.07 -0.11 0.09 -0.10 -0.16 15 8 -0.08 0.17 -0.03 -0.11 0.12 -0.14 0.02 -0.04 0.07 16 8 0.07 -0.15 0.04 0.06 -0.12 0.03 -0.01 0.02 0.01 17 1 -0.04 0.01 0.03 -0.02 -0.03 0.02 0.03 -0.03 0.01 18 8 0.00 0.00 -0.02 0.00 0.03 -0.01 -0.02 0.01 -0.02 19 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 -0.02 0.01 0.02 0.00 -0.01 0.00 28 29 30 A A A Frequencies -- 1134.4857 1184.1680 1201.6960 Red. masses -- 2.3165 2.0589 2.0970 Frc consts -- 1.7567 1.7011 1.7842 IR Inten -- 3.2171 1.5970 25.2992 Atom AN X Y Z X Y Z X Y Z 1 1 -0.14 -0.16 0.11 0.14 -0.14 -0.04 0.01 0.33 -0.09 2 6 0.08 -0.03 0.01 -0.05 0.07 0.06 -0.05 -0.08 -0.09 3 1 -0.15 -0.22 0.03 0.04 0.36 -0.18 0.17 -0.21 0.24 4 1 -0.04 0.26 -0.09 0.02 -0.16 -0.12 0.03 -0.14 0.30 5 6 -0.11 0.07 -0.05 0.07 -0.12 -0.08 0.11 0.13 0.14 6 1 -0.29 -0.07 -0.07 -0.02 -0.19 -0.11 0.30 0.27 0.20 7 6 0.04 0.00 0.04 -0.03 0.08 0.13 -0.08 0.00 0.05 8 1 -0.16 0.06 0.13 -0.34 0.33 0.25 -0.40 0.21 0.19 9 6 0.23 0.02 -0.01 0.02 -0.08 -0.13 0.05 -0.02 -0.06 10 1 0.53 -0.05 -0.11 0.33 -0.20 -0.24 0.26 -0.09 -0.13 11 6 -0.16 -0.05 -0.06 -0.02 0.03 0.05 -0.03 -0.01 0.00 12 1 -0.06 -0.03 0.03 -0.20 -0.01 -0.09 -0.04 0.00 -0.03 13 1 -0.45 0.01 0.03 0.19 -0.06 -0.03 -0.03 -0.01 0.00 14 1 -0.15 0.04 0.08 0.02 -0.09 -0.13 -0.03 -0.02 -0.02 15 8 0.02 0.00 0.04 -0.01 0.04 0.04 -0.03 -0.04 -0.10 16 8 0.00 0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 0.01 17 1 0.01 -0.01 -0.01 -0.02 0.03 -0.01 0.02 -0.02 0.04 18 8 -0.01 0.00 0.00 0.01 0.01 -0.01 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 20 1 0.01 -0.01 0.00 -0.02 0.01 0.03 -0.02 0.01 0.02 31 32 33 A A A Frequencies -- 1292.6641 1323.4525 1371.4228 Red. masses -- 1.4543 1.1558 1.2942 Frc consts -- 1.4318 1.1928 1.4342 IR Inten -- 3.0787 2.5661 2.4033 Atom AN X Y Z X Y Z X Y Z 1 1 0.07 0.02 -0.04 -0.04 0.10 0.01 0.02 -0.16 0.02 2 6 -0.03 -0.01 0.01 0.03 -0.02 -0.02 -0.01 0.02 0.04 3 1 0.07 0.06 0.01 -0.02 -0.06 -0.02 -0.07 -0.02 0.01 4 1 0.00 -0.08 0.03 -0.03 0.16 -0.04 0.04 -0.16 -0.06 5 6 0.09 0.01 -0.03 -0.02 -0.06 0.01 -0.04 0.08 -0.10 6 1 -0.08 -0.05 -0.13 0.07 0.41 -0.39 0.34 -0.27 0.64 7 6 -0.10 0.03 0.08 -0.05 -0.04 0.00 0.00 -0.04 0.01 8 1 0.48 -0.48 -0.16 0.28 0.67 -0.17 0.18 0.42 -0.09 9 6 -0.05 0.02 0.06 -0.03 0.01 0.01 -0.05 0.01 0.02 10 1 0.54 -0.10 -0.18 0.16 -0.03 -0.07 0.20 -0.04 -0.08 11 6 0.00 -0.03 -0.06 0.01 -0.01 -0.01 0.00 -0.01 -0.02 12 1 0.20 0.01 0.09 0.06 0.00 0.03 0.09 0.02 0.04 13 1 -0.09 0.05 -0.03 -0.01 0.01 -0.01 0.04 0.03 -0.03 14 1 0.05 0.07 0.14 0.02 0.02 0.03 0.06 0.02 0.06 15 8 -0.01 0.00 0.01 0.00 0.01 0.02 0.02 -0.02 -0.02 16 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 17 1 -0.01 0.01 0.01 -0.01 0.02 -0.01 0.08 -0.11 0.02 18 8 0.00 0.02 -0.04 0.01 -0.02 0.03 0.00 -0.02 0.02 19 8 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 20 1 -0.03 0.03 0.03 -0.08 0.08 0.10 -0.03 0.03 0.04 34 35 36 A A A Frequencies -- 1377.9582 1389.4367 1409.0275 Red. masses -- 1.4140 1.1400 1.2171 Frc consts -- 1.5818 1.2967 1.4237 IR Inten -- 6.6331 61.9136 8.5380 Atom AN X Y Z X Y Z X Y Z 1 1 -0.13 0.09 0.07 0.03 0.03 -0.01 -0.01 -0.09 -0.01 2 6 0.05 0.00 -0.01 -0.01 -0.01 0.00 -0.01 0.02 -0.01 3 1 -0.10 -0.02 -0.11 0.03 0.02 0.00 0.01 -0.06 0.08 4 1 -0.01 0.13 -0.03 -0.01 0.02 0.00 0.03 -0.06 0.05 5 6 -0.11 -0.09 0.00 0.02 0.01 0.01 0.02 0.01 0.02 6 1 0.60 0.46 0.14 -0.12 -0.06 -0.06 -0.17 -0.07 -0.09 7 6 0.04 0.08 0.03 0.00 -0.03 0.00 0.02 -0.02 -0.03 8 1 -0.11 -0.34 0.12 0.01 0.17 -0.01 -0.11 0.04 0.02 9 6 -0.04 -0.01 0.00 -0.02 0.01 0.01 0.00 0.00 0.01 10 1 0.19 -0.06 -0.10 0.08 -0.02 -0.03 -0.02 0.02 0.01 11 6 -0.02 0.00 0.00 -0.01 -0.01 -0.01 -0.12 -0.03 0.01 12 1 0.12 0.07 0.01 0.06 0.03 0.01 0.38 0.31 -0.08 13 1 0.12 0.03 -0.05 0.03 0.02 -0.02 0.40 0.24 -0.20 14 1 0.15 -0.03 0.04 0.06 0.00 0.03 0.58 -0.14 0.16 15 8 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.03 -0.05 0.01 0.01 -0.01 0.01 -0.03 0.05 -0.01 18 8 0.00 0.01 -0.01 0.03 0.05 0.03 0.00 -0.01 0.00 19 8 -0.01 0.00 0.00 -0.05 -0.01 0.01 0.01 0.00 0.00 20 1 0.10 -0.10 -0.12 0.51 -0.52 -0.62 -0.07 0.07 0.09 37 38 39 A A A Frequencies -- 1418.7221 1446.8622 1457.6246 Red. masses -- 1.3028 1.7938 1.1203 Frc consts -- 1.5450 2.2124 1.4024 IR Inten -- 10.3116 3.2809 53.9913 Atom AN X Y Z X Y Z X Y Z 1 1 0.17 0.56 -0.02 0.05 -0.10 -0.03 0.02 -0.02 -0.02 2 6 -0.01 -0.13 0.07 0.00 0.02 0.00 0.00 0.00 -0.01 3 1 0.09 0.39 -0.37 -0.02 -0.08 0.09 0.03 -0.01 0.04 4 1 -0.22 0.40 -0.25 0.03 -0.07 -0.04 0.00 0.01 0.01 5 6 0.01 0.05 -0.02 0.00 -0.01 -0.04 0.01 -0.01 0.01 6 1 -0.02 -0.10 0.11 0.25 0.12 0.08 -0.09 0.00 -0.10 7 6 -0.01 -0.01 0.00 -0.16 0.02 0.08 0.01 0.00 -0.02 8 1 0.02 0.00 -0.01 0.49 -0.05 -0.20 -0.08 -0.02 0.02 9 6 0.02 0.00 -0.01 0.17 -0.04 -0.05 -0.01 0.00 0.01 10 1 -0.08 0.02 0.04 -0.48 0.11 0.21 0.03 0.00 -0.02 11 6 -0.03 0.00 0.01 -0.06 0.00 0.05 0.00 0.00 0.00 12 1 0.05 0.06 -0.03 0.01 0.19 -0.23 0.00 -0.01 0.01 13 1 0.06 0.04 -0.03 -0.06 -0.02 0.04 0.01 0.02 -0.01 14 1 0.10 -0.04 0.01 0.11 -0.19 -0.21 0.00 0.02 0.03 15 8 0.00 0.00 -0.01 0.01 0.00 0.00 0.02 0.05 -0.01 16 8 0.00 0.00 0.00 -0.01 0.00 0.00 -0.06 0.00 -0.01 17 1 0.03 -0.05 0.01 0.10 -0.14 0.04 0.54 -0.79 0.22 18 8 0.00 0.00 0.00 0.01 0.02 -0.01 0.00 0.00 0.00 19 8 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 20 1 -0.03 0.03 0.04 0.07 -0.08 -0.10 -0.02 0.02 0.03 40 41 42 A A A Frequencies -- 1479.8956 1488.7248 1491.5652 Red. masses -- 1.0692 1.0789 1.0720 Frc consts -- 1.3797 1.4088 1.4052 IR Inten -- 6.9660 3.4673 8.6560 Atom AN X Y Z X Y Z X Y Z 1 1 0.01 0.00 -0.01 0.27 -0.05 -0.14 0.55 -0.13 -0.28 2 6 0.00 0.00 0.00 -0.02 0.01 0.01 -0.04 0.01 0.01 3 1 0.00 -0.01 0.01 0.08 -0.10 0.18 0.22 -0.17 0.38 4 1 0.00 0.00 -0.01 -0.05 0.06 -0.21 -0.13 0.18 -0.37 5 6 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.03 -0.01 0.01 6 1 0.02 0.01 0.01 0.06 0.06 0.01 0.02 0.07 0.00 7 6 0.00 0.00 0.00 -0.02 0.01 0.02 0.03 0.00 -0.01 8 1 0.00 0.00 0.01 0.03 -0.01 -0.01 -0.06 -0.03 0.03 9 6 -0.02 -0.02 0.00 0.04 -0.02 -0.03 -0.03 0.01 0.02 10 1 0.00 0.00 -0.02 -0.15 0.03 0.04 0.11 -0.02 -0.04 11 6 0.05 -0.05 0.02 -0.02 -0.01 -0.03 0.01 0.00 0.01 12 1 -0.39 -0.04 -0.47 -0.16 -0.30 0.39 0.09 0.13 -0.16 13 1 -0.24 0.66 0.03 0.38 0.13 -0.17 -0.18 -0.09 0.08 14 1 0.18 0.09 0.27 -0.12 0.31 0.44 0.04 -0.14 -0.21 15 8 0.00 0.00 0.00 0.00 0.00 0.00 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 1 -0.01 0.02 0.00 -0.01 0.02 0.00 -0.02 0.03 -0.01 18 8 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 1 0.01 -0.01 -0.01 0.01 -0.01 -0.02 -0.01 0.01 0.01 43 44 45 A A A Frequencies -- 1504.6839 2997.6964 3015.6602 Red. masses -- 1.0519 1.0503 1.0830 Frc consts -- 1.4032 5.5606 5.8030 IR Inten -- 5.0464 15.9127 25.8352 Atom AN X Y Z X Y Z X Y Z 1 1 -0.10 -0.36 0.01 0.00 0.00 0.00 -0.02 0.00 -0.04 2 6 -0.02 -0.02 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.56 0.30 0.12 0.00 0.00 0.00 -0.01 0.01 0.01 4 1 -0.11 0.43 0.49 0.00 0.00 0.00 0.02 0.00 0.00 5 6 -0.02 -0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.06 -0.01 0.05 0.00 0.00 0.00 0.03 -0.04 -0.03 7 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.01 -0.07 8 1 0.04 0.03 -0.01 -0.02 0.00 -0.05 0.40 0.04 0.91 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.02 0.00 0.01 0.00 0.00 0.00 -0.01 -0.01 -0.02 11 6 0.00 0.00 0.00 -0.04 -0.05 0.02 0.00 0.00 0.00 12 1 -0.01 -0.01 0.02 0.11 -0.21 -0.10 0.01 -0.01 0.00 13 1 0.02 0.01 -0.01 0.10 0.02 0.31 0.00 0.00 0.00 14 1 0.00 0.01 0.02 0.24 0.74 -0.46 0.01 0.05 -0.03 15 8 0.00 0.00 0.00 0.00 0.00 0.00 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 1 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 8 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 46 47 48 A A A Frequencies -- 3060.2337 3067.5938 3086.2732 Red. masses -- 1.0358 1.0826 1.0858 Frc consts -- 5.7152 6.0024 6.0933 IR Inten -- 13.6977 18.8559 6.9510 Atom AN X Y Z X Y Z X Y Z 1 1 0.27 0.00 0.55 0.01 0.00 0.01 -0.04 0.00 -0.07 2 6 -0.01 0.05 -0.02 0.00 0.00 0.00 -0.01 0.01 0.01 3 1 0.30 -0.38 -0.38 0.01 -0.01 -0.01 0.06 -0.07 -0.08 4 1 -0.46 -0.15 0.05 -0.01 0.00 0.00 0.06 0.02 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.05 -0.05 -0.05 6 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.56 0.58 0.56 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.02 0.00 0.04 0.00 0.00 0.01 0.03 0.00 0.05 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 11 6 0.00 0.00 0.00 -0.03 0.04 -0.06 0.00 0.00 0.00 12 1 0.00 0.01 0.00 0.20 -0.33 -0.20 0.00 0.00 0.00 13 1 -0.01 0.00 -0.02 0.26 0.11 0.76 0.00 0.00 0.00 14 1 0.00 0.01 0.00 -0.11 -0.31 0.18 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 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 1 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 -- 3120.1007 3134.9331 3150.6451 Red. masses -- 1.1002 1.1015 1.1027 Frc consts -- 6.3106 6.3781 6.4490 IR Inten -- 17.4862 17.4079 16.7213 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 0.32 -0.02 0.63 0.13 0.00 0.29 2 6 0.00 0.00 0.00 0.00 -0.03 -0.08 -0.09 -0.01 0.00 3 1 0.00 0.00 0.00 -0.35 0.42 0.41 0.16 -0.23 -0.22 4 1 0.00 0.00 0.00 0.03 0.00 -0.02 0.81 0.29 -0.09 5 6 0.00 0.00 0.00 0.01 -0.01 -0.01 -0.01 0.00 0.00 6 1 0.00 0.00 0.00 -0.08 0.09 0.08 0.05 -0.05 -0.04 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 0.01 0.00 0.02 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.03 -0.04 -0.07 -0.01 -0.01 -0.01 0.00 0.00 0.00 11 6 0.02 -0.06 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.41 0.67 0.36 0.00 -0.01 0.00 0.00 0.00 0.00 13 1 0.16 0.04 0.45 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.02 0.04 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3206.1130 3757.4338 3833.5236 Red. masses -- 1.0880 1.0679 1.0684 Frc consts -- 6.5891 8.8833 9.2511 IR Inten -- 3.7447 69.0268 41.2496 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 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 0.01 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 9 6 -0.04 -0.04 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.41 0.49 0.76 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.03 0.05 0.03 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.02 0.01 0.05 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 -0.05 -0.04 0.01 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.81 0.56 -0.16 0.01 0.01 0.00 18 8 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 0.05 0.03 0.02 20 1 0.00 0.00 0.00 0.01 0.01 0.00 -0.80 -0.53 -0.28 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 1 and mass 1.00783 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 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 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 8 and mass 15.99491 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 1 and mass 1.00783 Molecular mass: 135.06573 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1051.790321356.397081808.25439 X 0.99947 -0.00063 -0.03263 Y -0.00029 0.99960 -0.02832 Z 0.03263 0.02831 0.99907 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.08235 0.06386 0.04790 Rotational constants (GHZ): 1.71588 1.33054 0.99806 Zero-point vibrational energy 428525.3 (Joules/Mol) 102.42000 (Kcal/Mol) Warning -- explicit consideration of 17 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 68.29 100.09 129.31 165.24 217.27 (Kelvin) 279.39 293.69 323.08 368.73 386.65 444.30 518.61 572.19 640.93 699.64 777.94 819.51 960.48 1219.67 1306.18 1326.00 1390.85 1420.67 1455.43 1472.06 1515.78 1617.96 1632.27 1703.75 1728.97 1859.85 1904.15 1973.17 1982.57 1999.09 2027.27 2041.22 2081.71 2097.19 2129.24 2141.94 2146.03 2164.90 4313.01 4338.86 4402.99 4413.58 4440.45 4489.12 4510.46 4533.07 4612.88 5406.10 5515.58 Zero-point correction= 0.163217 (Hartree/Particle) Thermal correction to Energy= 0.174963 Thermal correction to Enthalpy= 0.175907 Thermal correction to Gibbs Free Energy= 0.125018 Sum of electronic and zero-point Energies= -497.673415 Sum of electronic and thermal Energies= -497.661668 Sum of electronic and thermal Enthalpies= -497.660724 Sum of electronic and thermal Free Energies= -497.711613 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 109.791 40.790 107.105 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.614 Rotational 0.889 2.981 29.335 Vibrational 108.014 34.828 35.778 Vibration 1 0.595 1.979 4.920 Vibration 2 0.598 1.969 4.166 Vibration 3 0.602 1.956 3.663 Vibration 4 0.608 1.937 3.185 Vibration 5 0.618 1.902 2.659 Vibration 6 0.635 1.848 2.188 Vibration 7 0.640 1.834 2.096 Vibration 8 0.649 1.804 1.922 Vibration 9 0.666 1.752 1.687 Vibration 10 0.673 1.731 1.604 Vibration 11 0.698 1.657 1.369 Vibration 12 0.735 1.554 1.120 Vibration 13 0.764 1.475 0.971 Vibration 14 0.805 1.371 0.810 Vibration 15 0.842 1.280 0.693 Vibration 16 0.896 1.160 0.564 Vibration 17 0.926 1.097 0.505 Q Log10(Q) Ln(Q) Total Bot 0.313068D-57 -57.504361 -132.408684 Total V=0 0.371475D+18 17.569930 40.456258 Vib (Bot) 0.441267D-71 -71.355298 -164.301646 Vib (Bot) 1 0.435635D+01 0.639123 1.471635 Vib (Bot) 2 0.296485D+01 0.472003 1.086828 Vib (Bot) 3 0.228770D+01 0.359398 0.827545 Vib (Bot) 4 0.178150D+01 0.250787 0.577458 Vib (Bot) 5 0.134235D+01 0.127867 0.294425 Vib (Bot) 6 0.102908D+01 0.012450 0.028666 Vib (Bot) 7 0.975264D+00 -0.010878 -0.025047 Vib (Bot) 8 0.879196D+00 -0.055914 -0.128747 Vib (Bot) 9 0.759258D+00 -0.119611 -0.275414 Vib (Bot) 10 0.719604D+00 -0.142906 -0.329054 Vib (Bot) 11 0.612767D+00 -0.212705 -0.489771 Vib (Bot) 12 0.508352D+00 -0.293835 -0.676581 Vib (Bot) 13 0.448933D+00 -0.347819 -0.800882 Vib (Bot) 14 0.386368D+00 -0.412999 -0.950965 Vib (Bot) 15 0.342077D+00 -0.465877 -1.072721 Vib (Bot) 16 0.292826D+00 -0.533390 -1.228176 Vib (Bot) 17 0.270316D+00 -0.568129 -1.308164 Vib (V=0) 0.523591D+04 3.718993 8.563297 Vib (V=0) 1 0.488495D+01 0.688860 1.586159 Vib (V=0) 2 0.350672D+01 0.544901 1.254681 Vib (V=0) 3 0.284170D+01 0.453578 1.044402 Vib (V=0) 4 0.235034D+01 0.371131 0.854560 Vib (V=0) 5 0.193245D+01 0.286109 0.658789 Vib (V=0) 6 0.164412D+01 0.215933 0.497205 Vib (V=0) 7 0.159596D+01 0.203023 0.467479 Vib (V=0) 8 0.151143D+01 0.179387 0.413055 Vib (V=0) 9 0.140911D+01 0.148943 0.342955 Vib (V=0) 10 0.137626D+01 0.138700 0.319369 Vib (V=0) 11 0.129087D+01 0.110884 0.255320 Vib (V=0) 12 0.121304D+01 0.083874 0.193127 Vib (V=0) 13 0.117197D+01 0.068916 0.158684 Vib (V=0) 14 0.113189D+01 0.053803 0.123885 Vib (V=0) 15 0.110582D+01 0.043684 0.100586 Vib (V=0) 16 0.107944D+01 0.033197 0.076440 Vib (V=0) 17 0.106839D+01 0.028731 0.066156 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.616983D+08 7.790273 17.937766 Rotational 0.574955D+06 5.759634 13.262048 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000002894 0.000000954 -0.000002204 2 6 0.000006350 0.000003533 -0.000010288 3 1 0.000001110 -0.000001638 0.000000803 4 1 0.000000811 0.000001553 -0.000002340 5 6 -0.000001491 -0.000007203 0.000012943 6 1 0.000001193 0.000000922 0.000002425 7 6 -0.000020301 0.000114854 -0.000013238 8 1 -0.000001221 -0.000014376 0.000004774 9 6 0.000015902 -0.000022249 -0.000016887 10 1 -0.000003567 0.000003030 -0.000000722 11 6 -0.000005332 0.000004244 0.000001927 12 1 -0.000001555 0.000001602 0.000000192 13 1 -0.000000651 -0.000001084 -0.000000728 14 1 0.000000844 -0.000000828 0.000000420 15 8 0.000004579 -0.000027202 -0.000002147 16 8 0.000004758 0.000019517 -0.000001756 17 1 -0.000005003 0.000004700 0.000003521 18 8 0.000021196 -0.000097016 -0.000003573 19 8 -0.000007457 0.000020259 0.000024732 20 1 -0.000007269 -0.000003571 0.000002145 ------------------------------------------------------------------- Cartesian Forces: Max 0.000114854 RMS 0.000021523 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000080955 RMS 0.000010720 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00034 0.00158 0.00184 0.00551 0.00678 Eigenvalues --- 0.00724 0.00946 0.01285 0.02789 0.04091 Eigenvalues --- 0.04279 0.04440 0.04512 0.05500 0.05669 Eigenvalues --- 0.05834 0.05956 0.06949 0.07424 0.10961 Eigenvalues --- 0.11995 0.12345 0.13086 0.13297 0.13874 Eigenvalues --- 0.14691 0.15607 0.17088 0.17477 0.18384 Eigenvalues --- 0.19464 0.20169 0.20886 0.25013 0.28242 Eigenvalues --- 0.29107 0.29330 0.30872 0.31450 0.32206 Eigenvalues --- 0.33121 0.33806 0.34076 0.34128 0.34299 Eigenvalues --- 0.34409 0.34977 0.35128 0.36265 0.36439 Eigenvalues --- 0.40514 0.45613 0.50732 0.52692 Angle between quadratic step and forces= 71.12 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00031096 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05978 0.00000 0.00000 0.00000 0.00000 2.05977 R2 2.05958 0.00000 0.00000 0.00000 0.00000 2.05958 R3 2.05557 0.00000 0.00000 0.00000 0.00000 2.05557 R4 2.86621 -0.00001 0.00000 -0.00004 -0.00004 2.86618 R5 2.06157 0.00000 0.00000 0.00001 0.00001 2.06158 R6 2.89577 -0.00001 0.00000 0.00004 0.00004 2.89581 R7 2.68445 0.00000 0.00000 0.00001 0.00001 2.68447 R8 2.07214 0.00000 0.00000 0.00002 0.00002 2.07216 R9 2.80069 0.00002 0.00000 0.00015 0.00015 2.80084 R10 2.73881 -0.00008 0.00000 -0.00045 -0.00045 2.73836 R11 2.04351 0.00000 0.00000 0.00000 0.00000 2.04351 R12 2.79946 -0.00001 0.00000 -0.00002 -0.00002 2.79944 R13 2.05927 0.00000 0.00000 0.00000 0.00000 2.05927 R14 2.06416 0.00000 0.00000 -0.00001 -0.00001 2.06415 R15 2.07370 0.00000 0.00000 0.00000 0.00000 2.07370 R16 2.68874 0.00002 0.00000 0.00007 0.00007 2.68881 R17 1.82709 0.00000 0.00000 -0.00001 -0.00001 1.82708 R18 2.70453 0.00003 0.00000 0.00016 0.00016 2.70468 R19 1.81861 -0.00001 0.00000 -0.00001 -0.00001 1.81860 A1 1.88973 0.00000 0.00000 0.00001 0.00001 1.88974 A2 1.89803 0.00000 0.00000 -0.00002 -0.00002 1.89801 A3 1.92263 0.00000 0.00000 -0.00005 -0.00005 1.92258 A4 1.89595 0.00000 0.00000 0.00002 0.00002 1.89597 A5 1.93629 0.00001 0.00000 0.00007 0.00007 1.93637 A6 1.92039 0.00000 0.00000 -0.00003 -0.00003 1.92036 A7 1.92816 0.00000 0.00000 0.00000 0.00000 1.92817 A8 1.94881 0.00000 0.00000 -0.00004 -0.00004 1.94877 A9 1.86100 0.00000 0.00000 0.00000 0.00000 1.86100 A10 1.90021 0.00000 0.00000 0.00003 0.00003 1.90024 A11 1.88909 0.00000 0.00000 0.00002 0.00002 1.88910 A12 1.93568 -0.00001 0.00000 -0.00001 -0.00001 1.93567 A13 1.90486 0.00000 0.00000 -0.00011 -0.00011 1.90475 A14 1.98769 -0.00001 0.00000 -0.00017 -0.00017 1.98753 A15 1.93517 0.00001 0.00000 0.00017 0.00017 1.93534 A16 1.93158 0.00000 0.00000 -0.00009 -0.00009 1.93149 A17 1.86669 0.00001 0.00000 0.00024 0.00024 1.86693 A18 1.83344 0.00000 0.00000 -0.00002 -0.00002 1.83343 A19 2.05608 0.00000 0.00000 -0.00006 -0.00006 2.05602 A20 2.11703 0.00000 0.00000 -0.00003 -0.00003 2.11700 A21 2.09339 0.00001 0.00000 0.00005 0.00005 2.09345 A22 1.94768 0.00000 0.00000 -0.00001 -0.00001 1.94767 A23 1.94758 0.00000 0.00000 0.00000 0.00000 1.94758 A24 1.94053 0.00000 0.00000 0.00003 0.00003 1.94056 A25 1.89567 0.00000 0.00000 -0.00001 -0.00001 1.89566 A26 1.86657 0.00000 0.00000 -0.00002 -0.00002 1.86655 A27 1.86179 0.00000 0.00000 0.00002 0.00002 1.86181 A28 1.91063 -0.00002 0.00000 -0.00006 -0.00006 1.91057 A29 1.78614 0.00001 0.00000 0.00004 0.00004 1.78618 A30 1.89503 0.00000 0.00000 0.00000 0.00000 1.89503 A31 1.76220 0.00001 0.00000 -0.00003 -0.00003 1.76217 D1 -1.13567 0.00000 0.00000 0.00059 0.00059 -1.13508 D2 0.98176 0.00000 0.00000 0.00061 0.00061 0.98236 D3 3.09858 0.00000 0.00000 0.00057 0.00057 3.09914 D4 3.05529 0.00000 0.00000 0.00056 0.00056 3.05585 D5 -1.11047 0.00000 0.00000 0.00058 0.00058 -1.10989 D6 1.00635 0.00000 0.00000 0.00054 0.00054 1.00689 D7 0.95674 0.00000 0.00000 0.00051 0.00051 0.95725 D8 3.07417 0.00000 0.00000 0.00053 0.00053 3.07469 D9 -1.09220 0.00000 0.00000 0.00049 0.00049 -1.09171 D10 -1.05743 0.00000 0.00000 0.00030 0.00030 -1.05713 D11 1.11061 0.00000 0.00000 -0.00002 -0.00002 1.11059 D12 -3.10929 -0.00001 0.00000 -0.00003 -0.00003 -3.10933 D13 1.07613 0.00000 0.00000 0.00030 0.00030 1.07643 D14 -3.03902 0.00000 0.00000 -0.00002 -0.00002 -3.03904 D15 -0.97573 0.00000 0.00000 -0.00003 -0.00003 -0.97577 D16 -3.13033 0.00000 0.00000 0.00033 0.00033 -3.13000 D17 -0.96229 0.00000 0.00000 0.00001 0.00001 -0.96228 D18 1.10099 0.00000 0.00000 0.00000 0.00000 1.10099 D19 2.70019 0.00000 0.00000 0.00031 0.00031 2.70049 D20 0.62557 0.00000 0.00000 0.00029 0.00029 0.62586 D21 -1.45784 0.00000 0.00000 0.00025 0.00025 -1.45759 D22 0.47130 0.00000 0.00000 0.00042 0.00042 0.47172 D23 -2.86572 0.00000 0.00000 0.00023 0.00023 -2.86548 D24 2.62489 -0.00001 0.00000 0.00009 0.00009 2.62497 D25 -0.71212 -0.00001 0.00000 -0.00010 -0.00010 -0.71223 D26 -1.64946 0.00000 0.00000 0.00032 0.00032 -1.64914 D27 1.29671 0.00000 0.00000 0.00013 0.00013 1.29684 D28 1.20932 0.00000 0.00000 -0.00024 -0.00024 1.20908 D29 -0.86571 0.00000 0.00000 -0.00035 -0.00035 -0.86607 D30 -2.91914 -0.00001 0.00000 -0.00035 -0.00035 -2.91949 D31 2.76358 0.00000 0.00000 -0.00022 -0.00022 2.76336 D32 0.63914 0.00000 0.00000 -0.00020 -0.00020 0.63894 D33 -1.43718 0.00000 0.00000 -0.00024 -0.00024 -1.43741 D34 -0.57755 0.00000 0.00000 -0.00042 -0.00042 -0.57797 D35 -2.70199 0.00000 0.00000 -0.00040 -0.00040 -2.70239 D36 1.50488 0.00000 0.00000 -0.00044 -0.00044 1.50444 D37 1.23993 -0.00001 0.00000 -0.00023 -0.00023 1.23970 D38 1.92959 0.00000 0.00000 0.00025 0.00025 1.92984 Item Value Threshold Converged? Maximum Force 0.000081 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.001389 0.001800 YES RMS Displacement 0.000311 0.001200 YES Predicted change in Energy=-3.707689D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.09 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0899 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0878 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5167 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0909 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5324 -DE/DX = 0.0 ! ! R7 R(5,15) 1.4206 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0965 -DE/DX = 0.0 ! ! R9 R(7,9) 1.4821 -DE/DX = 0.0 ! ! R10 R(7,18) 1.4493 -DE/DX = -0.0001 ! ! R11 R(9,10) 1.0814 -DE/DX = 0.0 ! ! R12 R(9,11) 1.4814 -DE/DX = 0.0 ! ! R13 R(11,12) 1.0897 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0923 -DE/DX = 0.0 ! ! R15 R(11,14) 1.0974 -DE/DX = 0.0 ! ! R16 R(15,16) 1.4228 -DE/DX = 0.0 ! ! R17 R(16,17) 0.9669 -DE/DX = 0.0 ! ! R18 R(18,19) 1.4312 -DE/DX = 0.0 ! ! R19 R(19,20) 0.9624 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.2734 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.7492 -DE/DX = 0.0 ! ! A3 A(1,2,5) 110.1584 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.6302 -DE/DX = 0.0 ! ! A5 A(3,2,5) 110.9415 -DE/DX = 0.0 ! ! A6 A(4,2,5) 110.0301 -DE/DX = 0.0 ! ! A7 A(2,5,6) 110.4755 -DE/DX = 0.0 ! ! A8 A(2,5,7) 111.6586 -DE/DX = 0.0 ! ! A9 A(2,5,15) 106.6273 -DE/DX = 0.0 ! ! A10 A(6,5,7) 108.8739 -DE/DX = 0.0 ! ! A11 A(6,5,15) 108.2366 -DE/DX = 0.0 ! ! A12 A(7,5,15) 110.9062 -DE/DX = 0.0 ! ! A13 A(5,7,8) 109.1405 -DE/DX = 0.0 ! ! A14 A(5,7,9) 113.8864 -DE/DX = 0.0 ! ! A15 A(5,7,18) 110.8771 -DE/DX = 0.0 ! ! A16 A(8,7,9) 110.6711 -DE/DX = 0.0 ! ! A17 A(8,7,18) 106.9535 -DE/DX = 0.0 ! ! A18 A(9,7,18) 105.0486 -DE/DX = 0.0 ! ! A19 A(7,9,10) 117.8045 -DE/DX = 0.0 ! ! A20 A(7,9,11) 121.297 -DE/DX = 0.0 ! ! A21 A(10,9,11) 119.9427 -DE/DX = 0.0 ! ! A22 A(9,11,12) 111.5938 -DE/DX = 0.0 ! ! A23 A(9,11,13) 111.5879 -DE/DX = 0.0 ! ! A24 A(9,11,14) 111.1841 -DE/DX = 0.0 ! ! A25 A(12,11,13) 108.614 -DE/DX = 0.0 ! ! A26 A(12,11,14) 106.9468 -DE/DX = 0.0 ! ! A27 A(13,11,14) 106.6728 -DE/DX = 0.0 ! ! A28 A(5,15,16) 109.4711 -DE/DX = 0.0 ! ! A29 A(15,16,17) 102.3382 -DE/DX = 0.0 ! ! A30 A(7,18,19) 108.577 -DE/DX = 0.0 ! ! A31 A(18,19,20) 100.9666 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) -65.069 -DE/DX = 0.0 ! ! D2 D(1,2,5,7) 56.2506 -DE/DX = 0.0 ! ! D3 D(1,2,5,15) 177.5353 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) 175.055 -DE/DX = 0.0 ! ! D5 D(3,2,5,7) -63.6253 -DE/DX = 0.0 ! ! D6 D(3,2,5,15) 57.6593 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 54.8172 -DE/DX = 0.0 ! ! D8 D(4,2,5,7) 176.1368 -DE/DX = 0.0 ! ! D9 D(4,2,5,15) -62.5785 -DE/DX = 0.0 ! ! D10 D(2,5,7,8) -60.5865 -DE/DX = 0.0 ! ! D11 D(2,5,7,9) 63.6331 -DE/DX = 0.0 ! ! D12 D(2,5,7,18) -178.1494 -DE/DX = 0.0 ! ! D13 D(6,5,7,8) 61.6575 -DE/DX = 0.0 ! ! D14 D(6,5,7,9) -174.123 -DE/DX = 0.0 ! ! D15 D(6,5,7,18) -55.9055 -DE/DX = 0.0 ! ! D16 D(15,5,7,8) -179.3549 -DE/DX = 0.0 ! ! D17 D(15,5,7,9) -55.1354 -DE/DX = 0.0 ! ! D18 D(15,5,7,18) 63.0821 -DE/DX = 0.0 ! ! D19 D(2,5,15,16) 154.7092 -DE/DX = 0.0 ! ! D20 D(6,5,15,16) 35.8424 -DE/DX = 0.0 ! ! D21 D(7,5,15,16) -83.5282 -DE/DX = 0.0 ! ! D22 D(5,7,9,10) 27.0033 -DE/DX = 0.0 ! ! D23 D(5,7,9,11) -164.1934 -DE/DX = 0.0 ! ! D24 D(8,7,9,10) 150.395 -DE/DX = 0.0 ! ! D25 D(8,7,9,11) -40.8017 -DE/DX = 0.0 ! ! D26 D(18,7,9,10) -94.5071 -DE/DX = 0.0 ! ! D27 D(18,7,9,11) 74.2962 -DE/DX = 0.0 ! ! D28 D(5,7,18,19) 69.2888 -DE/DX = 0.0 ! ! D29 D(8,7,18,19) -49.6017 -DE/DX = 0.0 ! ! D30 D(9,7,18,19) -167.2542 -DE/DX = 0.0 ! ! D31 D(7,9,11,12) 158.3415 -DE/DX = 0.0 ! ! D32 D(7,9,11,13) 36.6199 -DE/DX = 0.0 ! ! D33 D(7,9,11,14) -82.3441 -DE/DX = 0.0 ! ! D34 D(10,9,11,12) -33.0911 -DE/DX = 0.0 ! ! D35 D(10,9,11,13) -154.8127 -DE/DX = 0.0 ! ! D36 D(10,9,11,14) 86.2233 -DE/DX = 0.0 ! ! D37 D(5,15,16,17) 71.0429 -DE/DX = 0.0 ! ! 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THIS SEEMS PLAINLY ABSURD; BUT WHOEVER WISHES TO BECOME A PHILOSOPHER MUST LEARN NOT TO BE FRIGHTENED BY ABSURDITIES. -- BERTRAND RUSSELL Job cpu time: 2 days 14 hours 56 minutes 51.0 seconds. File lengths (MBytes): RWF= 1054 Int= 0 D2E= 0 Chk= 44 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 24 16:10:43 2017.