Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/8204125/Gau-5126.inp" -scrdir="/scratch/8204125/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 5136. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 25-Nov-2017 ****************************************** %mem=24gb %nprocshared=8 Will use up to 8 processors via shared memory. %chk=23-hp-ss-avtz-16ooh-15-p417.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 1.96062 -2.44957 -0.36269 6 2.15371 -1.43896 0.01411 1 2.09948 -1.46194 1.10754 1 3.16495 -1.14634 -0.28375 6 1.12902 -0.46552 -0.56431 1 1.15562 -0.49162 -1.66253 6 -0.31752 -0.77973 -0.09895 1 -0.41327 -1.88092 -0.06306 6 -1.41167 -0.21989 -0.94305 1 -1.15088 0.30751 -1.85507 6 -2.83925 -0.35765 -0.53376 1 -3.5157 -0.19672 -1.38011 1 -3.10878 0.36923 0.24978 1 -3.04482 -1.35004 -0.10645 8 1.5831 0.82424 -0.13159 8 0.80541 1.85391 -0.79627 1 0.04139 1.92 -0.18231 8 -0.5036 -0.50919 1.31619 8 -0.60377 0.93648 1.53359 1 0.27652 1.10738 1.91906 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0957 estimate D2E/DX2 ! ! R2 R(2,3) 1.095 estimate D2E/DX2 ! ! R3 R(2,4) 1.094 estimate D2E/DX2 ! ! R4 R(2,5) 1.5271 estimate D2E/DX2 ! ! R5 R(5,6) 1.0989 estimate D2E/DX2 ! ! R6 R(5,7) 1.5517 estimate D2E/DX2 ! ! R7 R(5,15) 1.4342 estimate D2E/DX2 ! ! R8 R(7,8) 1.1059 estimate D2E/DX2 ! ! R9 R(7,9) 1.491 estimate D2E/DX2 ! ! R10 R(7,18) 1.4527 estimate D2E/DX2 ! ! R11 R(9,10) 1.0853 estimate D2E/DX2 ! ! R12 R(9,11) 1.4915 estimate D2E/DX2 ! ! R13 R(11,12) 1.0953 estimate D2E/DX2 ! ! R14 R(11,13) 1.1022 estimate D2E/DX2 ! ! R15 R(11,14) 1.0999 estimate D2E/DX2 ! ! R16 R(15,16) 1.4515 estimate D2E/DX2 ! ! R17 R(16,17) 0.9824 estimate D2E/DX2 ! ! R18 R(18,19) 1.4654 estimate D2E/DX2 ! ! R19 R(19,20) 0.9761 estimate D2E/DX2 ! ! A1 A(1,2,3) 108.379 estimate D2E/DX2 ! ! A2 A(1,2,4) 108.4189 estimate D2E/DX2 ! ! A3 A(1,2,5) 109.8419 estimate D2E/DX2 ! ! A4 A(3,2,4) 108.8592 estimate D2E/DX2 ! ! A5 A(3,2,5) 110.9987 estimate D2E/DX2 ! ! A6 A(4,2,5) 110.2792 estimate D2E/DX2 ! ! A7 A(2,5,6) 110.3133 estimate D2E/DX2 ! ! A8 A(2,5,7) 112.5103 estimate D2E/DX2 ! ! A9 A(2,5,15) 104.2715 estimate D2E/DX2 ! ! A10 A(6,5,7) 108.5112 estimate D2E/DX2 ! ! A11 A(6,5,15) 108.3752 estimate D2E/DX2 ! ! A12 A(7,5,15) 112.7537 estimate D2E/DX2 ! ! A13 A(5,7,8) 106.9821 estimate D2E/DX2 ! ! A14 A(5,7,9) 115.9943 estimate D2E/DX2 ! ! A15 A(5,7,18) 111.9529 estimate D2E/DX2 ! ! A16 A(8,7,9) 109.1903 estimate D2E/DX2 ! ! A17 A(8,7,18) 98.2056 estimate D2E/DX2 ! ! A18 A(9,7,18) 112.8028 estimate D2E/DX2 ! ! A19 A(7,9,10) 118.8073 estimate D2E/DX2 ! ! A20 A(7,9,11) 120.821 estimate D2E/DX2 ! ! A21 A(10,9,11) 120.3625 estimate D2E/DX2 ! ! A22 A(9,11,12) 111.4386 estimate D2E/DX2 ! ! A23 A(9,11,13) 111.6053 estimate D2E/DX2 ! ! A24 A(9,11,14) 111.6455 estimate D2E/DX2 ! ! A25 A(12,11,13) 107.5395 estimate D2E/DX2 ! ! A26 A(12,11,14) 108.5019 estimate D2E/DX2 ! ! A27 A(13,11,14) 105.8508 estimate D2E/DX2 ! ! A28 A(5,15,16) 109.2776 estimate D2E/DX2 ! ! A29 A(15,16,17) 100.2671 estimate D2E/DX2 ! ! A30 A(7,18,19) 109.6943 estimate D2E/DX2 ! ! A31 A(18,19,20) 99.7692 estimate D2E/DX2 ! ! D1 D(1,2,5,6) -57.0998 estimate D2E/DX2 ! ! D2 D(1,2,5,7) 64.224 estimate D2E/DX2 ! ! D3 D(1,2,5,15) -173.268 estimate D2E/DX2 ! ! D4 D(3,2,5,6) -176.9381 estimate D2E/DX2 ! ! D5 D(3,2,5,7) -55.6142 estimate D2E/DX2 ! ! D6 D(3,2,5,15) 66.8937 estimate D2E/DX2 ! ! D7 D(4,2,5,6) 62.335 estimate D2E/DX2 ! ! D8 D(4,2,5,7) -176.3411 estimate D2E/DX2 ! ! D9 D(4,2,5,15) -53.8332 estimate D2E/DX2 ! ! D10 D(2,5,7,8) -37.5249 estimate D2E/DX2 ! ! D11 D(2,5,7,9) -159.6173 estimate D2E/DX2 ! ! D12 D(2,5,7,18) 68.9738 estimate D2E/DX2 ! ! D13 D(6,5,7,8) 84.8219 estimate D2E/DX2 ! ! D14 D(6,5,7,9) -37.2705 estimate D2E/DX2 ! ! D15 D(6,5,7,18) -168.6795 estimate D2E/DX2 ! ! D16 D(15,5,7,8) -155.1175 estimate D2E/DX2 ! ! D17 D(15,5,7,9) 82.7901 estimate D2E/DX2 ! ! D18 D(15,5,7,18) -48.6188 estimate D2E/DX2 ! ! D19 D(2,5,15,16) 171.0862 estimate D2E/DX2 ! ! D20 D(6,5,15,16) 53.5734 estimate D2E/DX2 ! ! D21 D(7,5,15,16) -66.5656 estimate D2E/DX2 ! ! D22 D(5,7,9,10) 4.0841 estimate D2E/DX2 ! ! D23 D(5,7,9,11) -174.8193 estimate D2E/DX2 ! ! D24 D(8,7,9,10) -116.8316 estimate D2E/DX2 ! ! D25 D(8,7,9,11) 64.265 estimate D2E/DX2 ! ! D26 D(18,7,9,10) 135.0935 estimate D2E/DX2 ! ! D27 D(18,7,9,11) -43.8099 estimate D2E/DX2 ! ! D28 D(5,7,18,19) 75.5745 estimate D2E/DX2 ! ! D29 D(8,7,18,19) -172.3216 estimate D2E/DX2 ! ! D30 D(9,7,18,19) -57.4309 estimate D2E/DX2 ! ! D31 D(7,9,11,12) -161.6084 estimate D2E/DX2 ! ! D32 D(7,9,11,13) 78.1437 estimate D2E/DX2 ! ! D33 D(7,9,11,14) -40.1002 estimate D2E/DX2 ! ! D34 D(10,9,11,12) 19.5052 estimate D2E/DX2 ! ! D35 D(10,9,11,13) -100.7427 estimate D2E/DX2 ! ! D36 D(10,9,11,14) 141.0134 estimate D2E/DX2 ! ! D37 D(5,15,16,17) 86.5428 estimate D2E/DX2 ! ! D38 D(7,18,19,20) -105.2852 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 1.960616 -2.449565 -0.362686 2 6 0 2.153714 -1.438963 0.014105 3 1 0 2.099479 -1.461938 1.107537 4 1 0 3.164951 -1.146344 -0.283746 5 6 0 1.129019 -0.465516 -0.564307 6 1 0 1.155621 -0.491616 -1.662533 7 6 0 -0.317520 -0.779727 -0.098946 8 1 0 -0.413273 -1.880924 -0.063056 9 6 0 -1.411665 -0.219887 -0.943051 10 1 0 -1.150884 0.307508 -1.855070 11 6 0 -2.839250 -0.357652 -0.533764 12 1 0 -3.515696 -0.196717 -1.380109 13 1 0 -3.108777 0.369233 0.249781 14 1 0 -3.044825 -1.350038 -0.106452 15 8 0 1.583100 0.824241 -0.131588 16 8 0 0.805412 1.853906 -0.796267 17 1 0 0.041387 1.920004 -0.182308 18 8 0 -0.503603 -0.509191 1.316188 19 8 0 -0.603772 0.936481 1.533588 20 1 0 0.276516 1.107381 1.919057 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.095707 0.000000 3 H 1.776583 1.095017 0.000000 4 H 1.776243 1.094048 1.780589 0.000000 5 C 2.160707 1.527141 2.174790 2.165008 0.000000 6 H 2.484187 2.169048 3.083128 2.523317 1.098858 7 C 2.836868 2.560150 2.786198 3.506589 1.551697 8 H 2.459366 2.605898 2.803526 3.659508 2.152509 9 C 4.084185 3.887701 4.251557 4.715763 2.580476 10 H 4.417023 4.179036 4.740553 4.817590 2.731592 11 C 5.238710 5.138004 5.320184 6.060938 3.969852 12 H 6.008366 5.969021 6.270515 6.836289 4.723469 13 H 5.832622 5.569464 5.587026 6.476209 4.395277 14 H 5.131185 5.200697 5.286791 6.215645 4.291035 15 O 3.303594 2.338572 2.651168 2.531523 1.434193 16 O 4.476868 3.649330 4.036570 3.851182 2.353348 17 H 4.775888 3.972803 4.163769 4.378291 2.649448 18 O 3.557533 3.101811 2.779802 4.052659 2.490707 19 O 4.651586 3.944020 3.638887 4.673771 3.060935 20 H 4.549111 3.692774 3.253177 4.274889 3.060697 6 7 8 9 10 6 H 0.000000 7 C 2.167477 0.000000 8 H 2.636272 1.105935 0.000000 9 C 2.680009 1.491002 2.128432 0.000000 10 H 2.448599 2.227229 2.923118 1.085325 0.000000 11 C 4.153440 2.593518 2.902979 1.491474 2.244742 12 H 4.689129 3.494225 3.767786 2.149070 2.464177 13 H 4.752168 3.038558 3.525169 2.156409 2.875335 14 H 4.560923 2.786306 2.684919 2.155076 3.064659 15 O 2.063495 2.487194 3.362755 3.273728 3.272930 16 O 2.524784 2.946736 3.996467 3.039341 2.709152 17 H 3.041134 2.724759 3.829881 2.696150 2.611472 18 O 3.409708 1.452729 1.947338 2.452027 3.338090 19 O 3.917922 2.385891 3.243969 2.850196 3.489691 20 H 4.019627 2.826020 3.651650 3.578164 4.113551 11 12 13 14 15 11 C 0.000000 12 H 1.095344 0.000000 13 H 1.102247 1.772688 0.000000 14 H 1.099858 1.781592 1.756953 0.000000 15 O 4.595193 5.347792 4.729290 5.113297 0.000000 16 O 4.271236 4.818496 4.315014 5.056227 1.451484 17 H 3.689080 4.309069 3.537672 4.497069 1.892128 18 O 2.983376 4.054672 2.948862 3.031293 2.868523 19 O 3.308487 4.272361 2.871407 3.725136 2.750967 20 H 4.227369 5.192884 3.845979 4.601402 2.447953 16 17 18 19 20 16 O 0.000000 17 H 0.982369 0.000000 18 O 3.429317 2.905769 0.000000 19 O 2.873272 2.080348 1.465355 0.000000 20 H 2.865312 2.265254 1.893500 0.976064 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 1.960616 -2.449565 -0.362686 2 6 0 2.153714 -1.438963 0.014105 3 1 0 2.099479 -1.461938 1.107537 4 1 0 3.164951 -1.146344 -0.283746 5 6 0 1.129019 -0.465516 -0.564307 6 1 0 1.155621 -0.491616 -1.662533 7 6 0 -0.317520 -0.779727 -0.098946 8 1 0 -0.413273 -1.880924 -0.063056 9 6 0 -1.411665 -0.219887 -0.943051 10 1 0 -1.150884 0.307508 -1.855070 11 6 0 -2.839250 -0.357652 -0.533764 12 1 0 -3.515696 -0.196718 -1.380109 13 1 0 -3.108777 0.369233 0.249781 14 1 0 -3.044825 -1.350038 -0.106452 15 8 0 1.583100 0.824241 -0.131588 16 8 0 0.805412 1.853906 -0.796267 17 1 0 0.041387 1.920004 -0.182308 18 8 0 -0.503603 -0.509191 1.316188 19 8 0 -0.603772 0.936481 1.533588 20 1 0 0.276516 1.107381 1.919057 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0400509 1.2225257 1.1296553 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 514.0582251418 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 = 514.0460559774 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.91D-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) = -497.834856685 A.U. after 17 cycles NFock= 17 Conv=0.40D-08 -V/T= 2.0064 = 0.0000 = 0.0000 = 0.5000 = 0.7550 S= 0.5025 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7550, 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 -- -19.32556 -19.32178 -19.31812 -19.30588 -10.35973 Alpha occ. eigenvalues -- -10.35642 -10.30846 -10.29126 -10.28746 -1.23294 Alpha occ. eigenvalues -- -1.21680 -1.03649 -1.01153 -0.89345 -0.85653 Alpha occ. eigenvalues -- -0.79289 -0.70551 -0.68996 -0.63776 -0.61115 Alpha occ. eigenvalues -- -0.59236 -0.56889 -0.54692 -0.54178 -0.52728 Alpha occ. eigenvalues -- -0.50778 -0.50402 -0.48410 -0.47848 -0.45802 Alpha occ. eigenvalues -- -0.45125 -0.44228 -0.40301 -0.39222 -0.38358 Alpha occ. eigenvalues -- -0.35706 -0.28721 Alpha virt. eigenvalues -- 0.02806 0.03309 0.03807 0.03919 0.04982 Alpha virt. eigenvalues -- 0.05485 0.05715 0.06398 0.06447 0.07747 Alpha virt. eigenvalues -- 0.07986 0.08142 0.09356 0.10141 0.10952 Alpha virt. eigenvalues -- 0.11396 0.11580 0.12139 0.12280 0.12330 Alpha virt. eigenvalues -- 0.12961 0.13114 0.13813 0.14623 0.14823 Alpha virt. eigenvalues -- 0.15302 0.15550 0.16635 0.17078 0.17662 Alpha virt. eigenvalues -- 0.18946 0.18972 0.19467 0.19865 0.20180 Alpha virt. eigenvalues -- 0.20928 0.21789 0.22247 0.22691 0.22895 Alpha virt. eigenvalues -- 0.23622 0.23991 0.24238 0.24963 0.25201 Alpha virt. eigenvalues -- 0.25480 0.26018 0.26847 0.27238 0.27514 Alpha virt. eigenvalues -- 0.28124 0.28689 0.29088 0.29575 0.30236 Alpha virt. eigenvalues -- 0.30701 0.31664 0.32186 0.33013 0.33435 Alpha virt. eigenvalues -- 0.33601 0.34326 0.34711 0.35094 0.35625 Alpha virt. eigenvalues -- 0.36102 0.36720 0.37011 0.37384 0.37543 Alpha virt. eigenvalues -- 0.38672 0.39172 0.39372 0.39754 0.40337 Alpha virt. eigenvalues -- 0.40466 0.40596 0.41277 0.41755 0.42192 Alpha virt. eigenvalues -- 0.42417 0.43125 0.43526 0.44253 0.44766 Alpha virt. eigenvalues -- 0.45487 0.46244 0.46519 0.46899 0.47033 Alpha virt. eigenvalues -- 0.47962 0.48476 0.48607 0.49206 0.49525 Alpha virt. eigenvalues -- 0.50547 0.51063 0.51343 0.51774 0.52057 Alpha virt. eigenvalues -- 0.52570 0.52809 0.53440 0.54020 0.54411 Alpha virt. eigenvalues -- 0.55374 0.55447 0.56198 0.56706 0.57206 Alpha virt. eigenvalues -- 0.57762 0.58299 0.58420 0.59231 0.59557 Alpha virt. eigenvalues -- 0.60773 0.61823 0.62252 0.63799 0.64507 Alpha virt. eigenvalues -- 0.65164 0.65935 0.66596 0.67278 0.68817 Alpha virt. eigenvalues -- 0.69464 0.71048 0.71945 0.72793 0.73335 Alpha virt. eigenvalues -- 0.73642 0.74530 0.75108 0.75676 0.76269 Alpha virt. eigenvalues -- 0.76497 0.78050 0.78581 0.79036 0.79383 Alpha virt. eigenvalues -- 0.80062 0.81030 0.81350 0.81998 0.82955 Alpha virt. eigenvalues -- 0.83281 0.83713 0.84824 0.85730 0.86355 Alpha virt. eigenvalues -- 0.87080 0.87331 0.88248 0.88893 0.89294 Alpha virt. eigenvalues -- 0.89823 0.90166 0.90578 0.91250 0.92103 Alpha virt. eigenvalues -- 0.92172 0.93332 0.93636 0.94619 0.94930 Alpha virt. eigenvalues -- 0.95736 0.96409 0.97185 0.98361 0.99305 Alpha virt. eigenvalues -- 0.99739 1.00247 1.00682 1.00870 1.01731 Alpha virt. eigenvalues -- 1.02393 1.02938 1.03416 1.03975 1.04202 Alpha virt. eigenvalues -- 1.04915 1.06099 1.06794 1.07921 1.08269 Alpha virt. eigenvalues -- 1.09055 1.09731 1.10341 1.10690 1.11060 Alpha virt. eigenvalues -- 1.11435 1.12542 1.14087 1.14469 1.14860 Alpha virt. eigenvalues -- 1.15556 1.15806 1.16065 1.17153 1.17947 Alpha virt. eigenvalues -- 1.18320 1.18802 1.19677 1.19890 1.20468 Alpha virt. eigenvalues -- 1.23118 1.23648 1.24067 1.24719 1.25088 Alpha virt. eigenvalues -- 1.25735 1.26617 1.27207 1.27838 1.28782 Alpha virt. eigenvalues -- 1.29101 1.30384 1.30971 1.32014 1.32798 Alpha virt. eigenvalues -- 1.33594 1.33961 1.34687 1.36405 1.36505 Alpha virt. eigenvalues -- 1.37270 1.38783 1.38989 1.39705 1.42087 Alpha virt. eigenvalues -- 1.42880 1.43137 1.43959 1.44923 1.45033 Alpha virt. eigenvalues -- 1.45335 1.46369 1.46875 1.47446 1.48020 Alpha virt. eigenvalues -- 1.49140 1.49497 1.51000 1.51861 1.53005 Alpha virt. eigenvalues -- 1.53324 1.53948 1.54881 1.55146 1.56197 Alpha virt. eigenvalues -- 1.56992 1.57594 1.57878 1.58699 1.59620 Alpha virt. eigenvalues -- 1.60032 1.60168 1.61167 1.61748 1.62729 Alpha virt. eigenvalues -- 1.63361 1.63881 1.65065 1.65579 1.65892 Alpha virt. eigenvalues -- 1.66638 1.68455 1.69331 1.70053 1.70552 Alpha virt. eigenvalues -- 1.72810 1.73049 1.74253 1.74769 1.75145 Alpha virt. eigenvalues -- 1.76779 1.77000 1.77464 1.78260 1.79920 Alpha virt. eigenvalues -- 1.80883 1.82118 1.82456 1.83199 1.84088 Alpha virt. eigenvalues -- 1.85109 1.86012 1.86925 1.87459 1.88121 Alpha virt. eigenvalues -- 1.89158 1.89785 1.91149 1.91976 1.92263 Alpha virt. eigenvalues -- 1.93706 1.95036 1.95670 1.97093 1.97266 Alpha virt. eigenvalues -- 2.00043 2.01014 2.02740 2.03750 2.03907 Alpha virt. eigenvalues -- 2.04459 2.06693 2.07461 2.09552 2.10525 Alpha virt. eigenvalues -- 2.12026 2.12674 2.13397 2.13561 2.14728 Alpha virt. eigenvalues -- 2.15236 2.17168 2.17638 2.18651 2.19307 Alpha virt. eigenvalues -- 2.20159 2.21269 2.21778 2.23471 2.25315 Alpha virt. eigenvalues -- 2.25717 2.26912 2.28559 2.28835 2.30474 Alpha virt. eigenvalues -- 2.31397 2.32370 2.35547 2.37122 2.37995 Alpha virt. eigenvalues -- 2.39069 2.39619 2.41037 2.43825 2.44924 Alpha virt. eigenvalues -- 2.45956 2.47126 2.48631 2.51790 2.52686 Alpha virt. eigenvalues -- 2.54245 2.54761 2.57450 2.57743 2.60226 Alpha virt. eigenvalues -- 2.61660 2.65235 2.65618 2.67799 2.68545 Alpha virt. eigenvalues -- 2.70654 2.71106 2.73397 2.75521 2.76021 Alpha virt. eigenvalues -- 2.78231 2.78512 2.80581 2.81646 2.81983 Alpha virt. eigenvalues -- 2.84462 2.87224 2.88247 2.90440 2.91473 Alpha virt. eigenvalues -- 2.92706 2.95293 2.96275 2.98080 3.00404 Alpha virt. eigenvalues -- 3.00768 3.02225 3.06052 3.08111 3.10217 Alpha virt. eigenvalues -- 3.11838 3.14127 3.15423 3.15797 3.17776 Alpha virt. eigenvalues -- 3.20278 3.22015 3.23419 3.24275 3.25316 Alpha virt. eigenvalues -- 3.26385 3.28004 3.30771 3.31414 3.33858 Alpha virt. eigenvalues -- 3.34824 3.35609 3.36823 3.40158 3.40337 Alpha virt. eigenvalues -- 3.41793 3.43626 3.44045 3.45654 3.45950 Alpha virt. eigenvalues -- 3.46629 3.48998 3.50427 3.51351 3.51700 Alpha virt. eigenvalues -- 3.54028 3.55442 3.56459 3.56650 3.57899 Alpha virt. eigenvalues -- 3.59078 3.59715 3.62813 3.63009 3.64835 Alpha virt. eigenvalues -- 3.66521 3.68256 3.68532 3.70192 3.71675 Alpha virt. eigenvalues -- 3.73007 3.73550 3.74190 3.75423 3.76924 Alpha virt. eigenvalues -- 3.78173 3.81189 3.81464 3.82485 3.84324 Alpha virt. eigenvalues -- 3.84907 3.87126 3.88260 3.89739 3.91281 Alpha virt. eigenvalues -- 3.92178 3.94819 3.95299 3.97610 3.98565 Alpha virt. eigenvalues -- 4.00954 4.01679 4.02627 4.03832 4.04131 Alpha virt. eigenvalues -- 4.05376 4.06756 4.07259 4.08944 4.10722 Alpha virt. eigenvalues -- 4.11758 4.13319 4.14747 4.16611 4.17240 Alpha virt. eigenvalues -- 4.19617 4.19936 4.20841 4.21908 4.23961 Alpha virt. eigenvalues -- 4.25085 4.27846 4.28827 4.29816 4.31316 Alpha virt. eigenvalues -- 4.32903 4.34394 4.35949 4.36794 4.37833 Alpha virt. eigenvalues -- 4.39440 4.41088 4.42350 4.43968 4.45451 Alpha virt. eigenvalues -- 4.46623 4.49538 4.51596 4.52623 4.53480 Alpha virt. eigenvalues -- 4.55176 4.55593 4.57560 4.58930 4.60007 Alpha virt. eigenvalues -- 4.60786 4.62704 4.63443 4.63680 4.66959 Alpha virt. eigenvalues -- 4.67558 4.68864 4.72622 4.73469 4.75038 Alpha virt. eigenvalues -- 4.76260 4.79003 4.79789 4.81368 4.86128 Alpha virt. eigenvalues -- 4.86223 4.86776 4.87761 4.90999 4.92189 Alpha virt. eigenvalues -- 4.92746 4.95166 4.96873 4.97901 4.98060 Alpha virt. eigenvalues -- 5.01057 5.02302 5.03585 5.04031 5.06719 Alpha virt. eigenvalues -- 5.08346 5.09698 5.12229 5.13817 5.14298 Alpha virt. eigenvalues -- 5.17044 5.17487 5.19353 5.20271 5.22296 Alpha virt. eigenvalues -- 5.23684 5.24474 5.26571 5.27320 5.30319 Alpha virt. eigenvalues -- 5.31483 5.33180 5.33735 5.37678 5.40465 Alpha virt. eigenvalues -- 5.42435 5.45399 5.47701 5.50866 5.52487 Alpha virt. eigenvalues -- 5.53936 5.55829 5.59009 5.60572 5.64456 Alpha virt. eigenvalues -- 5.66929 5.73018 5.76417 5.80933 5.83572 Alpha virt. eigenvalues -- 5.85616 5.89710 5.90440 5.94542 5.95703 Alpha virt. eigenvalues -- 5.98240 6.01106 6.04110 6.06946 6.14206 Alpha virt. eigenvalues -- 6.19522 6.26468 6.33545 6.35004 6.38768 Alpha virt. eigenvalues -- 6.43714 6.45714 6.48085 6.49485 6.49935 Alpha virt. eigenvalues -- 6.54479 6.54952 6.56226 6.57675 6.58689 Alpha virt. eigenvalues -- 6.60837 6.63024 6.65786 6.69579 6.72093 Alpha virt. eigenvalues -- 6.75579 6.76551 6.80397 6.82830 6.85605 Alpha virt. eigenvalues -- 6.88920 6.91717 6.93832 6.95326 6.97742 Alpha virt. eigenvalues -- 6.98629 6.99835 7.04820 7.04991 7.05928 Alpha virt. eigenvalues -- 7.07391 7.08461 7.11301 7.13239 7.15541 Alpha virt. eigenvalues -- 7.27890 7.28740 7.30452 7.39357 7.42213 Alpha virt. eigenvalues -- 7.46318 7.57640 7.64763 7.69811 7.70923 Alpha virt. eigenvalues -- 7.77384 7.83251 8.15307 8.18005 8.33585 Alpha virt. eigenvalues -- 8.39772 14.97015 15.05095 15.43049 15.88645 Alpha virt. eigenvalues -- 16.41497 17.04482 17.68638 18.20600 19.26150 Beta occ. eigenvalues -- -19.32443 -19.32166 -19.31813 -19.30560 -10.36057 Beta occ. eigenvalues -- -10.35631 -10.29754 -10.29128 -10.28817 -1.23179 Beta occ. eigenvalues -- -1.21592 -1.03470 -1.01051 -0.87885 -0.85048 Beta occ. eigenvalues -- -0.79065 -0.70024 -0.67637 -0.63603 -0.60569 Beta occ. eigenvalues -- -0.59085 -0.56280 -0.54242 -0.54140 -0.52548 Beta occ. eigenvalues -- -0.50288 -0.49161 -0.48195 -0.47473 -0.45716 Beta occ. eigenvalues -- -0.44738 -0.44017 -0.39950 -0.39053 -0.38180 Beta occ. eigenvalues -- -0.35488 Beta virt. eigenvalues -- -0.00078 0.03057 0.03489 0.03973 0.04200 Beta virt. eigenvalues -- 0.05143 0.05710 0.05930 0.06624 0.06728 Beta virt. eigenvalues -- 0.08003 0.08252 0.08303 0.09431 0.10747 Beta virt. eigenvalues -- 0.11094 0.11561 0.11722 0.12262 0.12447 Beta virt. eigenvalues -- 0.12544 0.13150 0.13510 0.14128 0.14799 Beta virt. eigenvalues -- 0.14955 0.15519 0.15676 0.16804 0.17351 Beta virt. eigenvalues -- 0.17801 0.19087 0.19172 0.19764 0.20021 Beta virt. eigenvalues -- 0.20377 0.21043 0.21987 0.22449 0.22816 Beta virt. eigenvalues -- 0.23095 0.23753 0.24254 0.24671 0.25228 Beta virt. eigenvalues -- 0.25378 0.25707 0.26238 0.26973 0.27444 Beta virt. eigenvalues -- 0.27764 0.28251 0.28910 0.29291 0.29646 Beta virt. eigenvalues -- 0.30505 0.30904 0.31930 0.32289 0.33134 Beta virt. eigenvalues -- 0.33700 0.33778 0.34506 0.34860 0.35420 Beta virt. eigenvalues -- 0.35770 0.36279 0.36869 0.37156 0.37634 Beta virt. eigenvalues -- 0.37677 0.38807 0.39364 0.39603 0.39948 Beta virt. eigenvalues -- 0.40436 0.40593 0.40695 0.41553 0.41844 Beta virt. eigenvalues -- 0.42377 0.42645 0.43198 0.43899 0.44358 Beta virt. eigenvalues -- 0.45037 0.45576 0.46494 0.46777 0.47031 Beta virt. eigenvalues -- 0.47139 0.48078 0.48632 0.48761 0.49256 Beta virt. eigenvalues -- 0.49712 0.50665 0.51201 0.51466 0.51898 Beta virt. eigenvalues -- 0.52239 0.52715 0.52925 0.53514 0.54138 Beta virt. eigenvalues -- 0.54532 0.55492 0.55574 0.56299 0.56853 Beta virt. eigenvalues -- 0.57408 0.57953 0.58545 0.58649 0.59321 Beta virt. eigenvalues -- 0.59695 0.60875 0.61883 0.62382 0.63828 Beta virt. eigenvalues -- 0.64653 0.65236 0.65950 0.66746 0.67341 Beta virt. eigenvalues -- 0.68892 0.69513 0.71132 0.72133 0.72861 Beta virt. eigenvalues -- 0.73469 0.73693 0.74691 0.75159 0.75931 Beta virt. eigenvalues -- 0.76384 0.76577 0.78038 0.78657 0.79030 Beta virt. eigenvalues -- 0.79467 0.80072 0.81092 0.81377 0.82087 Beta virt. eigenvalues -- 0.82995 0.83347 0.83729 0.84842 0.85847 Beta virt. eigenvalues -- 0.86501 0.87105 0.87451 0.88256 0.89047 Beta virt. eigenvalues -- 0.89324 0.89902 0.90158 0.90594 0.91327 Beta virt. eigenvalues -- 0.92194 0.92357 0.93390 0.93744 0.94707 Beta virt. eigenvalues -- 0.94943 0.95839 0.96500 0.97219 0.98471 Beta virt. eigenvalues -- 0.99356 0.99828 1.00336 1.00742 1.01046 Beta virt. eigenvalues -- 1.01853 1.02487 1.03116 1.03517 1.04143 Beta virt. eigenvalues -- 1.04343 1.05050 1.06164 1.06886 1.07962 Beta virt. eigenvalues -- 1.08485 1.09150 1.09759 1.10390 1.10719 Beta virt. eigenvalues -- 1.11067 1.11539 1.12564 1.14170 1.14466 Beta virt. eigenvalues -- 1.14855 1.15627 1.15840 1.16220 1.17203 Beta virt. eigenvalues -- 1.17921 1.18356 1.18843 1.19678 1.19862 Beta virt. eigenvalues -- 1.20526 1.23196 1.23740 1.24105 1.24730 Beta virt. eigenvalues -- 1.25203 1.25833 1.26665 1.27227 1.27951 Beta virt. eigenvalues -- 1.28765 1.29106 1.30514 1.31053 1.32022 Beta virt. eigenvalues -- 1.32848 1.33569 1.34029 1.34675 1.36438 Beta virt. eigenvalues -- 1.36509 1.37347 1.39032 1.39131 1.39758 Beta virt. eigenvalues -- 1.42092 1.43007 1.43200 1.44093 1.45073 Beta virt. eigenvalues -- 1.45137 1.45533 1.46631 1.46936 1.47483 Beta virt. eigenvalues -- 1.48200 1.49236 1.49568 1.51086 1.51925 Beta virt. eigenvalues -- 1.53262 1.53402 1.54159 1.55109 1.55293 Beta virt. eigenvalues -- 1.56358 1.57030 1.57713 1.57949 1.58885 Beta virt. eigenvalues -- 1.59680 1.60151 1.60235 1.61321 1.61796 Beta virt. eigenvalues -- 1.62817 1.63416 1.63953 1.65227 1.65665 Beta virt. eigenvalues -- 1.66036 1.66861 1.68840 1.69399 1.70322 Beta virt. eigenvalues -- 1.70717 1.72845 1.73234 1.74357 1.74932 Beta virt. eigenvalues -- 1.75288 1.76824 1.77177 1.77666 1.78399 Beta virt. eigenvalues -- 1.80235 1.81017 1.82341 1.82599 1.83362 Beta virt. eigenvalues -- 1.84184 1.85258 1.86195 1.87134 1.87506 Beta virt. eigenvalues -- 1.88185 1.89321 1.89881 1.91263 1.92047 Beta virt. eigenvalues -- 1.92744 1.93826 1.95319 1.95877 1.97377 Beta virt. eigenvalues -- 1.97567 2.00189 2.01222 2.02834 2.03916 Beta virt. eigenvalues -- 2.04079 2.04684 2.06978 2.07540 2.09607 Beta virt. eigenvalues -- 2.10678 2.12130 2.13073 2.13626 2.13772 Beta virt. eigenvalues -- 2.14909 2.15447 2.17245 2.17720 2.18778 Beta virt. eigenvalues -- 2.19509 2.20230 2.21430 2.21893 2.23653 Beta virt. eigenvalues -- 2.25451 2.25782 2.26968 2.28677 2.29177 Beta virt. eigenvalues -- 2.30720 2.31584 2.32546 2.35799 2.37309 Beta virt. eigenvalues -- 2.38197 2.39339 2.39689 2.41100 2.43996 Beta virt. eigenvalues -- 2.45101 2.46071 2.47243 2.48878 2.51894 Beta virt. eigenvalues -- 2.52986 2.54398 2.54894 2.57631 2.57865 Beta virt. eigenvalues -- 2.60321 2.61786 2.65354 2.65800 2.68021 Beta virt. eigenvalues -- 2.68875 2.70771 2.71155 2.73638 2.75702 Beta virt. eigenvalues -- 2.76168 2.78393 2.78683 2.80823 2.81754 Beta virt. eigenvalues -- 2.82040 2.84565 2.87351 2.88378 2.90624 Beta virt. eigenvalues -- 2.91583 2.93210 2.95542 2.96458 2.98298 Beta virt. eigenvalues -- 3.00537 3.00973 3.02617 3.06274 3.08313 Beta virt. eigenvalues -- 3.10404 3.12000 3.15428 3.15699 3.16546 Beta virt. eigenvalues -- 3.18792 3.20586 3.22237 3.23812 3.24815 Beta virt. eigenvalues -- 3.25517 3.26591 3.28320 3.30993 3.31709 Beta virt. eigenvalues -- 3.34198 3.35274 3.36617 3.37385 3.40426 Beta virt. eigenvalues -- 3.41001 3.41973 3.43925 3.44341 3.46035 Beta virt. eigenvalues -- 3.46266 3.46960 3.49581 3.51000 3.51584 Beta virt. eigenvalues -- 3.52087 3.54745 3.55897 3.56821 3.57297 Beta virt. eigenvalues -- 3.58472 3.59358 3.60405 3.63110 3.63590 Beta virt. eigenvalues -- 3.65547 3.67011 3.68690 3.69091 3.70950 Beta virt. eigenvalues -- 3.72296 3.73377 3.73921 3.74780 3.76187 Beta virt. eigenvalues -- 3.78055 3.78831 3.81443 3.81785 3.83214 Beta virt. eigenvalues -- 3.85106 3.85339 3.87588 3.88771 3.90230 Beta virt. eigenvalues -- 3.91491 3.92526 3.95048 3.95750 3.97904 Beta virt. eigenvalues -- 3.99102 4.01173 4.01900 4.02863 4.04005 Beta virt. eigenvalues -- 4.04376 4.05553 4.07031 4.07489 4.09468 Beta virt. eigenvalues -- 4.11164 4.12095 4.13617 4.15245 4.17009 Beta virt. eigenvalues -- 4.17664 4.19915 4.20537 4.21270 4.22048 Beta virt. eigenvalues -- 4.24339 4.25358 4.28350 4.29125 4.30115 Beta virt. eigenvalues -- 4.31578 4.33257 4.34648 4.36303 4.37000 Beta virt. eigenvalues -- 4.38229 4.39840 4.41278 4.42825 4.44365 Beta virt. eigenvalues -- 4.45753 4.47287 4.49743 4.51971 4.53154 Beta virt. eigenvalues -- 4.53712 4.55278 4.55724 4.57731 4.59318 Beta virt. eigenvalues -- 4.60084 4.61034 4.62846 4.63539 4.63983 Beta virt. eigenvalues -- 4.67382 4.67948 4.69184 4.72966 4.73707 Beta virt. eigenvalues -- 4.75262 4.76369 4.79274 4.79894 4.81477 Beta virt. eigenvalues -- 4.86242 4.86568 4.87006 4.88246 4.91310 Beta virt. eigenvalues -- 4.92546 4.93059 4.95372 4.96962 4.98054 Beta virt. eigenvalues -- 4.98344 5.01141 5.02528 5.03774 5.04284 Beta virt. eigenvalues -- 5.06995 5.08455 5.09940 5.12787 5.14314 Beta virt. eigenvalues -- 5.14930 5.17215 5.17965 5.19454 5.20572 Beta virt. eigenvalues -- 5.22447 5.23828 5.24602 5.26842 5.27612 Beta virt. eigenvalues -- 5.30438 5.31699 5.33509 5.33865 5.37856 Beta virt. eigenvalues -- 5.40752 5.42567 5.45788 5.47880 5.51082 Beta virt. eigenvalues -- 5.52706 5.54274 5.55939 5.59190 5.60723 Beta virt. eigenvalues -- 5.64650 5.67160 5.73335 5.76608 5.81402 Beta virt. eigenvalues -- 5.83739 5.85808 5.89838 5.90621 5.94620 Beta virt. eigenvalues -- 5.96039 5.98522 6.01513 6.04379 6.07004 Beta virt. eigenvalues -- 6.14253 6.19575 6.26581 6.33589 6.35404 Beta virt. eigenvalues -- 6.38853 6.43782 6.45785 6.48164 6.49534 Beta virt. eigenvalues -- 6.50148 6.54531 6.55001 6.56285 6.57734 Beta virt. eigenvalues -- 6.58769 6.60909 6.63101 6.65857 6.69748 Beta virt. eigenvalues -- 6.72136 6.75681 6.76636 6.80457 6.82880 Beta virt. eigenvalues -- 6.85662 6.88947 6.91770 6.93932 6.95481 Beta virt. eigenvalues -- 6.97775 6.98724 6.99900 7.04886 7.05055 Beta virt. eigenvalues -- 7.05952 7.07494 7.08527 7.11384 7.13291 Beta virt. eigenvalues -- 7.15595 7.28004 7.28814 7.30656 7.39393 Beta virt. eigenvalues -- 7.42235 7.46529 7.57714 7.64799 7.69897 Beta virt. eigenvalues -- 7.70956 7.77442 7.83420 8.15382 8.18052 Beta virt. eigenvalues -- 8.33648 8.39812 14.97116 15.05135 15.43079 Beta virt. eigenvalues -- 15.88708 16.43045 17.04524 17.68647 18.20619 Beta virt. eigenvalues -- 19.26591 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.366925 0.399214 0.001001 -0.010767 -0.006865 -0.015398 2 C 0.399214 6.311299 0.409041 0.413796 -0.322731 -0.133415 3 H 0.001001 0.409041 0.394356 -0.011488 -0.027185 0.000493 4 H -0.010767 0.413796 -0.011488 0.369789 -0.031896 -0.018852 5 C -0.006865 -0.322731 -0.027185 -0.031896 6.027272 0.315119 6 H -0.015398 -0.133415 0.000493 -0.018852 0.315119 0.626884 7 C 0.022230 0.109631 -0.045407 -0.004730 -0.251204 -0.016819 8 H -0.023726 -0.085070 -0.019997 0.004728 -0.041978 0.027372 9 C 0.010748 0.005495 0.013533 -0.002378 0.053466 -0.033664 10 H 0.002231 0.006345 0.000493 -0.000104 -0.031314 -0.041628 11 C -0.001644 -0.013525 -0.001923 0.000645 -0.020711 0.001984 12 H -0.000122 -0.000302 -0.000050 0.000036 -0.000361 0.000833 13 H -0.000040 -0.000632 -0.000257 -0.000002 0.001577 0.000385 14 H -0.000045 -0.000072 0.000167 0.000063 0.001873 -0.001924 15 O -0.003678 0.094611 0.005466 0.017817 -0.112307 -0.112028 16 O 0.001012 -0.010701 -0.000764 -0.003608 -0.017003 0.004983 17 H 0.000209 0.003054 -0.000167 -0.000227 -0.009597 0.001396 18 O -0.008420 -0.004984 0.011876 0.003004 0.076603 0.010807 19 O 0.000815 -0.009427 -0.000698 -0.000385 0.000302 0.004631 20 H 0.000274 0.001518 0.002439 -0.000100 -0.010629 0.004264 7 8 9 10 11 12 1 H 0.022230 -0.023726 0.010748 0.002231 -0.001644 -0.000122 2 C 0.109631 -0.085070 0.005495 0.006345 -0.013525 -0.000302 3 H -0.045407 -0.019997 0.013533 0.000493 -0.001923 -0.000050 4 H -0.004730 0.004728 -0.002378 -0.000104 0.000645 0.000036 5 C -0.251204 -0.041978 0.053466 -0.031314 -0.020711 -0.000361 6 H -0.016819 0.027372 -0.033664 -0.041628 0.001984 0.000833 7 C 6.326242 0.014015 -0.562110 0.018848 0.059833 -0.009242 8 H 0.014015 0.846310 -0.474641 0.032212 0.007130 -0.004029 9 C -0.562110 -0.474641 7.940627 -0.041135 -0.199496 -0.006404 10 H 0.018848 0.032212 -0.041135 0.736803 -0.090678 -0.039544 11 C 0.059833 0.007130 -0.199496 -0.090678 6.139720 0.414878 12 H -0.009242 -0.004029 -0.006404 -0.039544 0.414878 0.374633 13 H -0.008908 0.002618 -0.004606 -0.006538 0.372238 -0.002542 14 H -0.007530 -0.018855 0.013905 0.002065 0.400915 -0.003250 15 O 0.055764 0.013501 -0.006202 0.002069 0.004907 0.000507 16 O 0.027809 -0.009610 -0.028577 -0.038121 -0.000757 0.000844 17 H 0.004502 0.000025 -0.012364 0.003617 0.003195 0.000298 18 O -0.249288 0.020019 0.006304 0.006508 -0.028823 0.002269 19 O -0.102109 -0.011847 0.032014 -0.011803 0.015000 -0.000127 20 H 0.010658 0.001269 -0.002264 -0.004139 -0.001154 -0.000078 13 14 15 16 17 18 1 H -0.000040 -0.000045 -0.003678 0.001012 0.000209 -0.008420 2 C -0.000632 -0.000072 0.094611 -0.010701 0.003054 -0.004984 3 H -0.000257 0.000167 0.005466 -0.000764 -0.000167 0.011876 4 H -0.000002 0.000063 0.017817 -0.003608 -0.000227 0.003004 5 C 0.001577 0.001873 -0.112307 -0.017003 -0.009597 0.076603 6 H 0.000385 -0.001924 -0.112028 0.004983 0.001396 0.010807 7 C -0.008908 -0.007530 0.055764 0.027809 0.004502 -0.249288 8 H 0.002618 -0.018855 0.013501 -0.009610 0.000025 0.020019 9 C -0.004606 0.013905 -0.006202 -0.028577 -0.012364 0.006304 10 H -0.006538 0.002065 0.002069 -0.038121 0.003617 0.006508 11 C 0.372238 0.400915 0.004907 -0.000757 0.003195 -0.028823 12 H -0.002542 -0.003250 0.000507 0.000844 0.000298 0.002269 13 H 0.351633 0.005993 -0.000774 -0.000024 -0.000377 0.002482 14 H 0.005993 0.362631 0.000237 0.000699 0.000425 0.003198 15 O -0.000774 0.000237 8.709477 -0.194400 0.029134 -0.028797 16 O -0.000024 0.000699 -0.194400 8.585176 0.146219 0.004588 17 H -0.000377 0.000425 0.029134 0.146219 0.512729 0.001641 18 O 0.002482 0.003198 -0.028797 0.004588 0.001641 8.826986 19 O -0.011209 0.000662 -0.000024 -0.016500 -0.006264 -0.168249 20 H 0.002342 -0.000813 0.004847 0.004907 -0.004642 0.032733 19 20 1 H 0.000815 0.000274 2 C -0.009427 0.001518 3 H -0.000698 0.002439 4 H -0.000385 -0.000100 5 C 0.000302 -0.010629 6 H 0.004631 0.004264 7 C -0.102109 0.010658 8 H -0.011847 0.001269 9 C 0.032014 -0.002264 10 H -0.011803 -0.004139 11 C 0.015000 -0.001154 12 H -0.000127 -0.000078 13 H -0.011209 0.002342 14 H 0.000662 -0.000813 15 O -0.000024 0.004847 16 O -0.016500 0.004907 17 H -0.006264 -0.004642 18 O -0.168249 0.032733 19 O 8.453859 0.160547 20 H 0.160547 0.624289 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H -0.001274 0.000509 -0.000568 0.001409 0.001753 -0.000967 2 C 0.000509 0.014569 -0.001503 0.003599 0.003268 -0.009506 3 H -0.000568 -0.001503 -0.003325 0.001256 -0.000567 0.000272 4 H 0.001409 0.003599 0.001256 -0.001288 -0.001649 -0.002190 5 C 0.001753 0.003268 -0.000567 -0.001649 0.043563 -0.018112 6 H -0.000967 -0.009506 0.000272 -0.002190 -0.018112 0.022955 7 C -0.002832 -0.017259 -0.000017 -0.002915 -0.035649 0.029196 8 H 0.000052 -0.002293 0.003840 -0.001258 0.003479 0.003464 9 C 0.000531 0.003079 -0.001121 0.002095 0.016636 -0.021084 10 H -0.000063 0.000213 0.000027 0.000074 -0.003838 0.001592 11 C 0.000109 0.000239 0.000366 -0.000304 -0.004321 0.000670 12 H 0.000002 -0.000026 0.000011 -0.000013 -0.000096 0.000147 13 H 0.000018 0.000003 0.000034 -0.000015 0.000096 -0.000147 14 H 0.000015 0.000087 -0.000026 0.000022 -0.000160 -0.000386 15 O -0.000115 0.000471 0.000164 0.000333 -0.003442 -0.001526 16 O 0.000068 0.000979 -0.000015 0.000158 0.002928 -0.003664 17 H 0.000106 0.000551 0.000074 0.000086 0.000246 -0.001330 18 O 0.000254 0.002293 -0.000255 0.000232 0.014118 -0.002882 19 O -0.000045 -0.000348 -0.000103 -0.000066 -0.004204 0.000571 20 H -0.000048 -0.000167 0.000067 -0.000073 -0.000561 0.000475 7 8 9 10 11 12 1 H -0.002832 0.000052 0.000531 -0.000063 0.000109 0.000002 2 C -0.017259 -0.002293 0.003079 0.000213 0.000239 -0.000026 3 H -0.000017 0.003840 -0.001121 0.000027 0.000366 0.000011 4 H -0.002915 -0.001258 0.002095 0.000074 -0.000304 -0.000013 5 C -0.035649 0.003479 0.016636 -0.003838 -0.004321 -0.000096 6 H 0.029196 0.003464 -0.021084 0.001592 0.000670 0.000147 7 C 0.105841 0.056679 -0.190981 0.036703 0.031122 0.002440 8 H 0.056679 -0.030024 0.040989 -0.005600 0.002663 -0.000015 9 C -0.190981 0.040989 1.377634 -0.042486 -0.125478 -0.001535 10 H 0.036703 -0.005600 -0.042486 -0.077726 0.012117 0.001119 11 C 0.031122 0.002663 -0.125478 0.012117 -0.035696 0.003518 12 H 0.002440 -0.000015 -0.001535 0.001119 0.003518 0.003926 13 H -0.006928 -0.000201 -0.008552 -0.000218 0.015157 -0.003429 14 H 0.002795 0.003082 -0.019437 0.000692 0.011609 0.002573 15 O 0.003746 -0.000400 0.001910 -0.000056 -0.000292 0.000004 16 O -0.006267 -0.000261 -0.005817 -0.001580 0.000467 -0.000064 17 H -0.003449 -0.000975 0.006603 0.000520 0.000097 -0.000118 18 O -0.039534 -0.008303 -0.005746 -0.004894 0.001951 0.000308 19 O 0.006947 0.001885 -0.001731 0.000723 0.001632 -0.000033 20 H 0.002620 0.000082 0.000650 -0.000086 -0.000497 0.000019 13 14 15 16 17 18 1 H 0.000018 0.000015 -0.000115 0.000068 0.000106 0.000254 2 C 0.000003 0.000087 0.000471 0.000979 0.000551 0.002293 3 H 0.000034 -0.000026 0.000164 -0.000015 0.000074 -0.000255 4 H -0.000015 0.000022 0.000333 0.000158 0.000086 0.000232 5 C 0.000096 -0.000160 -0.003442 0.002928 0.000246 0.014118 6 H -0.000147 -0.000386 -0.001526 -0.003664 -0.001330 -0.002882 7 C -0.006928 0.002795 0.003746 -0.006267 -0.003449 -0.039534 8 H -0.000201 0.003082 -0.000400 -0.000261 -0.000975 -0.008303 9 C -0.008552 -0.019437 0.001910 -0.005817 0.006603 -0.005746 10 H -0.000218 0.000692 -0.000056 -0.001580 0.000520 -0.004894 11 C 0.015157 0.011609 -0.000292 0.000467 0.000097 0.001951 12 H -0.003429 0.002573 0.000004 -0.000064 -0.000118 0.000308 13 H 0.039101 -0.000190 -0.000053 0.000102 0.000054 0.001568 14 H -0.000190 0.004892 -0.000042 0.000170 0.000159 0.000617 15 O -0.000053 -0.000042 0.000080 0.000803 -0.000372 -0.001026 16 O 0.000102 0.000170 0.000803 0.013075 0.002126 0.001648 17 H 0.000054 0.000159 -0.000372 0.002126 -0.003189 0.000532 18 O 0.001568 0.000617 -0.001026 0.001648 0.000532 0.069243 19 O -0.000404 -0.000207 -0.000205 0.000094 -0.000492 -0.000491 20 H -0.000104 -0.000084 -0.000143 -0.000282 -0.000048 -0.001011 19 20 1 H -0.000045 -0.000048 2 C -0.000348 -0.000167 3 H -0.000103 0.000067 4 H -0.000066 -0.000073 5 C -0.004204 -0.000561 6 H 0.000571 0.000475 7 C 0.006947 0.002620 8 H 0.001885 0.000082 9 C -0.001731 0.000650 10 H 0.000723 -0.000086 11 C 0.001632 -0.000497 12 H -0.000033 0.000019 13 H -0.000404 -0.000104 14 H -0.000207 -0.000084 15 O -0.000205 -0.000143 16 O 0.000094 -0.000282 17 H -0.000492 -0.000048 18 O -0.000491 -0.001011 19 O 0.003885 0.001712 20 H 0.001712 -0.001224 Mulliken charges and spin densities: 1 2 1 H 0.266046 -0.001083 2 C -1.173146 -0.001244 3 H 0.269072 -0.001391 4 H 0.274660 -0.000508 5 C 0.407568 0.013487 6 H 0.374577 -0.002453 7 C 0.607815 -0.027743 8 H 0.720555 0.066885 9 C -0.702250 1.026159 10 H 0.493814 -0.082768 11 C -1.061733 -0.084871 12 H 0.271753 0.008736 13 H 0.296637 0.035892 14 H 0.239657 0.006181 15 O -0.480127 -0.000162 16 O -0.456172 0.004668 17 H 0.327193 0.001179 18 O -0.520459 0.028621 19 O -0.329188 0.009118 20 H 0.173731 0.001297 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.363369 -0.004227 5 C 0.782145 0.011034 7 C 1.328369 0.039142 9 C -0.208436 0.943391 11 C -0.253687 -0.034061 15 O -0.480127 -0.000162 16 O -0.128979 0.005847 18 O -0.520459 0.028621 19 O -0.155458 0.010415 Electronic spatial extent (au): = 1265.1602 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4051 Y= -1.7473 Z= -0.4563 Tot= 1.8508 Quadrupole moment (field-independent basis, Debye-Ang): XX= -54.8239 YY= -54.4331 ZZ= -55.4197 XY= -3.7406 XZ= 3.8335 YZ= 3.8032 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0683 YY= 0.4591 ZZ= -0.5274 XY= -3.7406 XZ= 3.8335 YZ= 3.8032 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.1672 YYY= 6.6518 ZZZ= 9.1047 XYY= -2.5626 XXY= -3.5072 XXZ= -0.4072 XZZ= 7.9356 YZZ= 7.8239 YYZ= 8.3191 XYZ= 5.5805 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -886.9834 YYYY= -397.3686 ZZZZ= -300.6427 XXXY= -3.1295 XXXZ= -5.6154 YYYX= -3.1158 YYYZ= 10.9123 ZZZX= 6.3039 ZZZY= 7.3665 XXYY= -226.6867 XXZZ= -201.0586 YYZZ= -122.5921 XXYZ= -0.2606 YYXZ= 2.4629 ZZXY= 2.2017 N-N= 5.140460559774D+02 E-N=-2.195152116700D+03 KE= 4.946574577829D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00011 0.46950 0.16753 0.15661 2 C(13) -0.00025 -0.27930 -0.09966 -0.09316 3 H(1) 0.00003 0.12973 0.04629 0.04327 4 H(1) -0.00005 -0.20977 -0.07485 -0.06997 5 C(13) 0.00073 0.81516 0.29087 0.27191 6 H(1) 0.00038 1.68316 0.60059 0.56144 7 C(13) -0.02570 -28.89469 -10.31034 -9.63823 8 H(1) 0.02001 89.44467 31.91608 29.83553 9 C(13) 0.02988 33.59067 11.98599 11.20464 10 H(1) -0.01374 -61.42109 -21.91657 -20.48787 11 C(13) -0.02646 -29.74404 -10.61341 -9.92154 12 H(1) 0.00356 15.92930 5.68397 5.31344 13 H(1) 0.02680 119.77806 42.73979 39.95366 14 H(1) 0.01249 55.83915 19.92480 18.62593 15 O(17) 0.00011 -0.06606 -0.02357 -0.02204 16 O(17) 0.00369 -2.23539 -0.79764 -0.74565 17 H(1) -0.00036 -1.60692 -0.57339 -0.53601 18 O(17) 0.05495 -33.31071 -11.88609 -11.11126 19 O(17) 0.00192 -1.16371 -0.41524 -0.38817 20 H(1) -0.00008 -0.37218 -0.13280 -0.12414 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.002758 -0.000665 -0.002093 2 Atom 0.003354 -0.001405 -0.001949 3 Atom 0.002345 -0.001486 -0.000858 4 Atom 0.002485 -0.001186 -0.001299 5 Atom 0.012689 -0.008684 -0.004005 6 Atom 0.010543 -0.006200 -0.004343 7 Atom 0.002252 -0.009975 0.007723 8 Atom -0.003478 0.004923 -0.001445 9 Atom -0.546565 0.693889 -0.147324 10 Atom -0.065907 0.014382 0.051525 11 Atom 0.006347 0.000078 -0.006425 12 Atom 0.015333 -0.006817 -0.008516 13 Atom 0.007948 -0.007057 -0.000891 14 Atom 0.006671 -0.003456 -0.003216 15 Atom 0.010068 -0.008385 -0.001684 16 Atom 0.025743 0.004371 -0.030114 17 Atom 0.001671 0.004107 -0.005777 18 Atom -0.077322 -0.070062 0.147385 19 Atom -0.015678 0.013233 0.002445 20 Atom -0.000473 -0.001334 0.001806 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.002635 0.000468 -0.000302 2 Atom -0.000699 0.000691 -0.000103 3 Atom -0.001114 0.002121 -0.000541 4 Atom -0.000701 0.000497 -0.000065 5 Atom 0.001037 -0.003541 -0.002841 6 Atom -0.000549 -0.003761 0.000930 7 Atom -0.005971 0.004535 -0.015894 8 Atom -0.010460 0.008299 -0.005701 9 Atom 0.076703 0.043394 0.706221 10 Atom 0.017266 -0.027035 -0.024978 11 Atom 0.004575 -0.005471 0.010745 12 Atom -0.000832 0.004327 -0.000487 13 Atom -0.004851 -0.011021 0.004806 14 Atom 0.008623 -0.006861 -0.005740 15 Atom -0.003640 -0.003586 0.004004 16 Atom 0.039758 -0.002204 -0.002609 17 Atom 0.010125 0.000555 0.004992 18 Atom -0.026694 0.048397 -0.054034 19 Atom 0.004656 0.006887 -0.006502 20 Atom 0.001973 0.004275 0.002351 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0022 -1.156 -0.412 -0.385 0.1761 0.4817 0.8584 1 H(1) Bbb -0.0021 -1.105 -0.394 -0.369 0.4506 0.7359 -0.5054 Bcc 0.0042 2.261 0.807 0.754 0.8752 -0.4758 0.0874 Baa -0.0020 -0.273 -0.098 -0.091 -0.1240 0.0239 0.9920 2 C(13) Bbb -0.0015 -0.202 -0.072 -0.067 0.1433 0.9897 -0.0059 Bcc 0.0035 0.475 0.170 0.159 0.9819 -0.1414 0.1261 Baa -0.0019 -1.022 -0.365 -0.341 -0.4623 -0.0880 0.8824 3 H(1) Bbb -0.0018 -0.950 -0.339 -0.317 0.1669 0.9686 0.1841 Bcc 0.0037 1.973 0.704 0.658 0.8709 -0.2324 0.4331 Baa -0.0014 -0.733 -0.261 -0.244 -0.1859 -0.3814 0.9055 4 H(1) Bbb -0.0013 -0.695 -0.248 -0.232 0.1146 0.9069 0.4055 Bcc 0.0027 1.428 0.510 0.476 0.9759 -0.1791 0.1249 Baa -0.0100 -1.347 -0.481 -0.449 0.0274 0.8981 0.4389 5 C(13) Bbb -0.0035 -0.467 -0.167 -0.156 0.2192 -0.4338 0.8740 Bcc 0.0135 1.815 0.648 0.605 0.9753 0.0723 -0.2087 Baa -0.0067 -3.552 -1.267 -1.185 -0.0760 0.8764 -0.4756 6 H(1) Bbb -0.0048 -2.568 -0.916 -0.857 0.2249 0.4798 0.8481 Bcc 0.0115 6.120 2.184 2.042 0.9714 -0.0425 -0.2335 Baa -0.0197 -2.645 -0.944 -0.882 0.1366 0.8668 0.4796 7 C(13) Bbb -0.0001 -0.017 -0.006 -0.006 0.9187 0.0702 -0.3887 Bcc 0.0198 2.662 0.950 0.888 0.3706 -0.4937 0.7867 Baa -0.0124 -6.613 -2.360 -2.206 0.8249 0.3529 -0.4415 8 H(1) Bbb -0.0045 -2.410 -0.860 -0.804 0.1442 0.6238 0.7682 Bcc 0.0169 9.023 3.220 3.010 -0.5465 0.6974 -0.4637 Baa -0.5513 -73.978 -26.397 -24.677 0.9963 -0.0793 0.0317 9 C(13) Bbb -0.5487 -73.629 -26.273 -24.560 -0.0666 -0.4899 0.8692 Bcc 1.1000 147.607 52.670 49.236 0.0534 0.8682 0.4934 Baa -0.0735 -39.191 -13.984 -13.073 0.9732 -0.1394 0.1827 10 H(1) Bbb 0.0020 1.044 0.372 0.348 0.0390 0.8836 0.4665 Bcc 0.0715 38.148 13.612 12.725 -0.2264 -0.4469 0.8654 Baa -0.0166 -2.229 -0.795 -0.743 0.2963 -0.5732 0.7640 11 C(13) Bbb 0.0078 1.052 0.375 0.351 -0.4583 0.6165 0.6403 Bcc 0.0088 1.177 0.420 0.393 0.8380 0.5398 0.0800 Baa -0.0093 -4.974 -1.775 -1.659 -0.1669 0.1343 0.9768 12 H(1) Bbb -0.0068 -3.632 -1.296 -1.211 0.0617 0.9902 -0.1256 Bcc 0.0161 8.606 3.071 2.871 0.9840 -0.0393 0.1735 Baa -0.0099 -5.271 -1.881 -1.758 -0.1828 0.7561 -0.6284 13 H(1) Bbb -0.0074 -3.938 -1.405 -1.314 0.5840 0.5977 0.5492 Bcc 0.0173 9.209 3.286 3.072 0.7909 -0.2666 -0.5508 Baa -0.0094 -5.010 -1.788 -1.671 -0.2192 0.8240 0.5225 14 H(1) Bbb -0.0063 -3.380 -1.206 -1.127 0.5964 -0.3107 0.7401 Bcc 0.0157 8.390 2.994 2.798 0.7722 0.4739 -0.4233 Baa -0.0104 0.755 0.269 0.252 0.0965 0.9194 -0.3814 15 O(17) Bbb -0.0017 0.123 0.044 0.041 0.3659 0.3235 0.8726 Bcc 0.0121 -0.878 -0.313 -0.293 0.9256 -0.2238 -0.3052 Baa -0.0304 2.197 0.784 0.733 -0.0726 0.1571 0.9849 16 O(17) Bbb -0.0260 1.880 0.671 0.627 -0.6052 0.7780 -0.1687 Bcc 0.0564 -4.078 -1.455 -1.360 0.7928 0.6083 -0.0386 Baa -0.0098 -5.247 -1.872 -1.750 0.4826 -0.5841 0.6526 17 H(1) Bbb -0.0041 -2.200 -0.785 -0.734 -0.6108 0.3095 0.7287 Bcc 0.0140 7.447 2.657 2.484 0.6277 0.7503 0.2075 Baa -0.1006 7.282 2.598 2.429 0.7586 0.6515 -0.0061 18 O(17) Bbb -0.0709 5.127 1.829 1.710 -0.6169 0.7211 0.3153 Bcc 0.1715 -12.409 -4.428 -4.139 0.2098 -0.2355 0.9490 Baa -0.0193 1.399 0.499 0.467 0.9152 -0.2006 -0.3494 19 O(17) Bbb 0.0030 -0.216 -0.077 -0.072 0.4003 0.3542 0.8451 Bcc 0.0163 -1.183 -0.422 -0.395 0.0458 0.9134 -0.4045 Baa -0.0038 -2.011 -0.718 -0.671 0.8091 -0.0960 -0.5798 20 H(1) Bbb -0.0025 -1.360 -0.485 -0.454 -0.1453 0.9233 -0.3556 Bcc 0.0063 3.372 1.203 1.125 0.5694 0.3720 0.7331 --------------------------------------------------------------------------------- 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 0.000309534 0.003879280 0.001245365 2 6 -0.001175099 0.000277201 -0.000573504 3 1 -0.000371520 0.000551683 -0.003618015 4 1 -0.003876440 -0.000704263 0.000904718 5 6 0.001265601 0.004694723 0.002579004 6 1 -0.000561823 -0.000190539 0.003344091 7 6 -0.000376060 0.000899192 0.006260785 8 1 0.000393748 0.003462720 -0.001192734 9 6 0.000024726 -0.000024522 0.001522095 10 1 -0.000661917 -0.001823709 0.003225406 11 6 0.000369095 -0.000132503 0.000041114 12 1 0.002950153 -0.000548644 0.003057393 13 1 0.001748761 -0.002470662 -0.002847365 14 1 0.001477632 0.003478913 -0.001583213 15 8 -0.011009701 0.003862242 -0.009956449 16 8 0.000414646 -0.011612603 0.014350406 17 1 0.008476243 -0.001432499 -0.006974195 18 8 0.000106784 0.015239960 -0.006230502 19 8 0.010329145 -0.015252517 0.001922952 20 1 -0.009833509 -0.002153452 -0.005477352 ------------------------------------------------------------------- Cartesian Forces: Max 0.015252517 RMS 0.005255418 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017730575 RMS 0.004011356 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 0.00407 0.00430 0.00614 0.00879 Eigenvalues --- 0.00882 0.00885 0.00994 0.01239 0.03765 Eigenvalues --- 0.04217 0.04800 0.05191 0.05599 0.05730 Eigenvalues --- 0.07134 0.07246 0.07468 0.08654 0.15997 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16461 0.19403 Eigenvalues --- 0.19717 0.20948 0.22000 0.25000 0.25000 Eigenvalues --- 0.27507 0.29689 0.33034 0.33289 0.33340 Eigenvalues --- 0.33435 0.33698 0.33809 0.34161 0.34202 Eigenvalues --- 0.34239 0.34349 0.35359 0.36302 0.37890 Eigenvalues --- 0.38051 0.40393 0.50927 0.52157 RFO step: Lambda=-4.40671110D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05833700 RMS(Int)= 0.00488892 Iteration 2 RMS(Cart)= 0.00556010 RMS(Int)= 0.00005921 Iteration 3 RMS(Cart)= 0.00008254 RMS(Int)= 0.00000716 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000716 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07059 -0.00406 0.00000 -0.01173 -0.01173 2.05886 R2 2.06928 -0.00360 0.00000 -0.01039 -0.01039 2.05889 R3 2.06745 -0.00402 0.00000 -0.01155 -0.01155 2.05590 R4 2.88588 -0.00675 0.00000 -0.02241 -0.02241 2.86347 R5 2.07654 -0.00335 0.00000 -0.00979 -0.00979 2.06676 R6 2.93228 -0.00662 0.00000 -0.02368 -0.02368 2.90861 R7 2.71023 -0.00971 0.00000 -0.02378 -0.02378 2.68645 R8 2.08991 -0.00352 0.00000 -0.01052 -0.01052 2.07940 R9 2.81759 -0.00684 0.00000 -0.02024 -0.02024 2.79735 R10 2.74526 -0.01001 0.00000 -0.02612 -0.02612 2.71914 R11 2.05097 -0.00376 0.00000 -0.01049 -0.01049 2.04048 R12 2.81848 -0.00666 0.00000 -0.01975 -0.01975 2.79873 R13 2.06990 -0.00426 0.00000 -0.01231 -0.01231 2.05759 R14 2.08295 -0.00408 0.00000 -0.01204 -0.01204 2.07090 R15 2.07843 -0.00403 0.00000 -0.01181 -0.01181 2.06662 R16 2.74291 -0.01740 0.00000 -0.04520 -0.04520 2.69771 R17 1.85641 -0.01105 0.00000 -0.02151 -0.02151 1.83490 R18 2.76912 -0.01773 0.00000 -0.04826 -0.04826 2.72086 R19 1.84449 -0.01141 0.00000 -0.02169 -0.02169 1.82280 A1 1.89157 0.00057 0.00000 0.00285 0.00284 1.89441 A2 1.89227 0.00048 0.00000 0.00393 0.00393 1.89620 A3 1.91710 -0.00037 0.00000 -0.00207 -0.00207 1.91503 A4 1.89995 0.00061 0.00000 0.00337 0.00336 1.90331 A5 1.93729 -0.00090 0.00000 -0.00594 -0.00595 1.93134 A6 1.92474 -0.00035 0.00000 -0.00179 -0.00179 1.92294 A7 1.92533 0.00067 0.00000 0.00477 0.00476 1.93009 A8 1.96368 -0.00138 0.00000 -0.00847 -0.00847 1.95521 A9 1.81988 0.00036 0.00000 0.00103 0.00102 1.82090 A10 1.89388 0.00005 0.00000 -0.00160 -0.00159 1.89229 A11 1.89150 -0.00013 0.00000 0.00336 0.00335 1.89485 A12 1.96792 0.00049 0.00000 0.00155 0.00155 1.96947 A13 1.86719 -0.00028 0.00000 -0.00201 -0.00202 1.86517 A14 2.02448 -0.00059 0.00000 -0.00551 -0.00553 2.01896 A15 1.95395 0.00062 0.00000 0.00149 0.00147 1.95542 A16 1.90573 0.00038 0.00000 0.00268 0.00268 1.90841 A17 1.71401 0.00044 0.00000 0.00970 0.00970 1.72371 A18 1.96878 -0.00039 0.00000 -0.00363 -0.00364 1.96514 A19 2.07358 0.00049 0.00000 0.00175 0.00174 2.07532 A20 2.10872 -0.00149 0.00000 -0.00666 -0.00667 2.10206 A21 2.10072 0.00100 0.00000 0.00481 0.00480 2.10553 A22 1.94497 -0.00014 0.00000 -0.00032 -0.00032 1.94465 A23 1.94788 -0.00091 0.00000 -0.00587 -0.00588 1.94200 A24 1.94858 -0.00081 0.00000 -0.00511 -0.00512 1.94346 A25 1.87692 0.00064 0.00000 0.00429 0.00429 1.88120 A26 1.89372 0.00063 0.00000 0.00447 0.00447 1.89819 A27 1.84745 0.00071 0.00000 0.00327 0.00325 1.85069 A28 1.90725 -0.00299 0.00000 -0.01176 -0.01176 1.89549 A29 1.74999 -0.00074 0.00000 -0.00453 -0.00453 1.74546 A30 1.91453 -0.00249 0.00000 -0.00977 -0.00977 1.90476 A31 1.74130 -0.00061 0.00000 -0.00373 -0.00373 1.73757 D1 -0.99658 0.00016 0.00000 0.00124 0.00125 -0.99533 D2 1.12092 -0.00024 0.00000 -0.00322 -0.00323 1.11769 D3 -3.02410 -0.00019 0.00000 -0.00544 -0.00544 -3.02954 D4 -3.08815 0.00026 0.00000 0.00281 0.00282 -3.08534 D5 -0.97065 -0.00015 0.00000 -0.00165 -0.00166 -0.97231 D6 1.16752 -0.00010 0.00000 -0.00387 -0.00388 1.16364 D7 1.08795 0.00031 0.00000 0.00368 0.00368 1.09164 D8 -3.07773 -0.00009 0.00000 -0.00078 -0.00079 -3.07853 D9 -0.93957 -0.00004 0.00000 -0.00300 -0.00301 -0.94257 D10 -0.65493 -0.00045 0.00000 -0.02754 -0.02754 -0.68247 D11 -2.78585 -0.00033 0.00000 -0.02580 -0.02581 -2.81166 D12 1.20382 0.00020 0.00000 -0.01662 -0.01663 1.18719 D13 1.48042 -0.00047 0.00000 -0.02819 -0.02818 1.45224 D14 -0.65049 -0.00036 0.00000 -0.02646 -0.02646 -0.67695 D15 -2.94401 0.00017 0.00000 -0.01728 -0.01727 -2.96128 D16 -2.70731 -0.00029 0.00000 -0.02408 -0.02408 -2.73139 D17 1.44496 -0.00018 0.00000 -0.02235 -0.02236 1.42260 D18 -0.84856 0.00035 0.00000 -0.01317 -0.01317 -0.86173 D19 2.98602 0.00068 0.00000 0.00459 0.00459 2.99061 D20 0.93503 -0.00022 0.00000 -0.00296 -0.00296 0.93207 D21 -1.16179 -0.00050 0.00000 -0.00421 -0.00422 -1.16601 D22 0.07128 -0.00013 0.00000 0.00131 0.00130 0.07258 D23 -3.05117 -0.00005 0.00000 0.00745 0.00744 -3.04373 D24 -2.03910 0.00035 0.00000 0.00571 0.00571 -2.03338 D25 1.12164 0.00043 0.00000 0.01186 0.01186 1.13349 D26 2.35783 -0.00020 0.00000 -0.00556 -0.00555 2.35228 D27 -0.76463 -0.00012 0.00000 0.00059 0.00060 -0.76403 D28 1.31902 0.00046 0.00000 0.04500 0.04499 1.36401 D29 -3.00758 0.00056 0.00000 0.04800 0.04801 -2.95957 D30 -1.00236 0.00110 0.00000 0.05492 0.05492 -0.94743 D31 -2.82060 -0.00006 0.00000 -0.00361 -0.00362 -2.82422 D32 1.36387 -0.00016 0.00000 -0.00484 -0.00484 1.35903 D33 -0.69988 0.00008 0.00000 -0.00169 -0.00170 -0.70158 D34 0.34043 0.00002 0.00000 0.00267 0.00267 0.34310 D35 -1.75829 -0.00007 0.00000 0.00144 0.00145 -1.75684 D36 2.46115 0.00017 0.00000 0.00459 0.00459 2.46574 D37 1.51046 -0.00105 0.00000 -0.09988 -0.09988 1.41057 D38 -1.83757 0.00188 0.00000 0.21570 0.21570 -1.62188 Item Value Threshold Converged? Maximum Force 0.017731 0.000450 NO RMS Force 0.004011 0.000300 NO Maximum Displacement 0.390774 0.001800 NO RMS Displacement 0.061328 0.001200 NO Predicted change in Energy=-2.378280D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.945619 -2.427821 -0.350598 2 6 0 2.137780 -1.424245 0.027447 3 1 0 2.070920 -1.444891 1.114715 4 1 0 3.144952 -1.130894 -0.260909 5 6 0 1.125573 -0.456963 -0.552105 6 1 0 1.154441 -0.479268 -1.645176 7 6 0 -0.308610 -0.780716 -0.096755 8 1 0 -0.402944 -1.877031 -0.094175 9 6 0 -1.390556 -0.197417 -0.921632 10 1 0 -1.128592 0.350956 -1.814142 11 6 0 -2.806338 -0.337293 -0.510025 12 1 0 -3.482776 -0.151250 -1.342715 13 1 0 -3.059073 0.367258 0.290395 14 1 0 -3.007828 -1.334703 -0.109334 15 8 0 1.568665 0.820659 -0.113558 16 8 0 0.795473 1.822384 -0.774369 17 1 0 -0.003848 1.809446 -0.223249 18 8 0 -0.495497 -0.541337 1.309735 19 8 0 -0.656710 0.872285 1.530554 20 1 0 0.259900 1.111519 1.712268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089499 0.000000 3 H 1.768897 1.089517 0.000000 4 H 1.768746 1.087934 1.773268 0.000000 5 C 2.144146 1.515281 2.155915 2.148690 0.000000 6 H 2.469566 2.158149 3.064206 2.510568 1.093680 7 C 2.803380 2.532662 2.751536 3.475149 1.539169 8 H 2.425875 2.583618 2.787142 3.629337 2.136037 9 C 4.053498 3.854220 4.205320 4.677475 2.556330 10 H 4.394809 4.148732 4.694694 4.782426 2.706794 11 C 5.193922 5.090643 5.258726 6.009136 3.933957 12 H 5.969468 5.923555 6.209348 6.786515 4.685660 13 H 5.768040 5.503263 5.502746 6.406116 4.347461 14 H 5.078362 5.148204 5.225335 6.158021 4.248703 15 O 3.278858 2.320209 2.625572 2.512957 1.421609 16 O 4.423422 3.603512 3.983778 3.808615 2.313826 17 H 4.665948 3.886666 4.084791 4.308359 2.553497 18 O 3.503510 3.059075 2.727809 4.008413 2.470109 19 O 4.604514 3.916957 3.603080 4.655609 3.046457 20 H 4.429898 3.577031 3.189372 4.152754 2.887371 6 7 8 9 10 6 H 0.000000 7 C 2.151510 0.000000 8 H 2.604763 1.100369 0.000000 9 C 2.660820 1.480293 2.116877 0.000000 10 H 2.435172 2.214152 2.906679 1.079774 0.000000 11 C 4.122680 2.570226 2.884446 1.481022 2.233661 12 H 4.658632 3.467560 3.744668 2.134673 2.452883 13 H 4.713464 3.005458 3.498536 2.138181 2.855889 14 H 4.518303 2.755510 2.660784 2.137479 3.046202 15 O 2.051157 2.467559 3.341429 3.232096 3.223011 16 O 2.486919 2.907626 3.947725 2.979933 2.635954 17 H 2.932869 2.611095 3.710263 2.537360 2.433759 18 O 3.384915 1.438904 1.940002 2.428664 3.309926 19 O 3.897720 2.345575 3.203573 2.774168 3.417814 20 H 3.821418 2.678866 3.554438 3.372647 3.865480 11 12 13 14 15 11 C 0.000000 12 H 1.088830 0.000000 13 H 1.095874 1.765056 0.000000 14 H 1.093607 1.774081 1.749022 0.000000 15 O 4.542983 5.288902 4.667409 5.058645 0.000000 16 O 4.207983 4.745699 4.255424 4.987440 1.427568 17 H 3.541847 4.147345 3.417329 4.350005 1.860786 18 O 2.948415 4.013913 2.904569 2.992489 2.853342 19 O 3.201241 4.158119 2.750345 3.617704 2.767320 20 H 4.054561 4.993509 3.686629 4.469931 2.265194 16 17 18 19 20 16 O 0.000000 17 H 0.970986 0.000000 18 O 3.405477 2.849200 0.000000 19 O 2.885167 2.092923 1.439819 0.000000 20 H 2.641123 2.074342 1.861341 0.964586 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 1.973722 -2.373110 -0.505765 2 6 0 2.153845 -1.396056 -0.058628 3 1 0 2.078523 -1.491332 1.024098 4 1 0 3.160604 -1.075260 -0.317716 5 6 0 1.137634 -0.400075 -0.579602 6 1 0 1.175398 -0.347573 -1.671368 7 6 0 -0.297161 -0.766180 -0.159637 8 1 0 -0.381660 -1.860876 -0.232523 9 6 0 -1.377705 -0.137139 -0.952100 10 1 0 -1.113584 0.472985 -1.802925 11 6 0 -2.795405 -0.316665 -0.563096 12 1 0 -3.466838 -0.079995 -1.386938 13 1 0 -3.060820 0.329532 0.281252 14 1 0 -2.991108 -1.340729 -0.232992 15 8 0 1.565726 0.848366 -0.051300 16 8 0 0.788849 1.886261 -0.648952 17 1 0 -0.014683 1.829054 -0.106848 18 8 0 -0.497378 -0.624817 1.258240 19 8 0 -0.673036 0.769057 1.573421 20 1 0 0.239913 1.003057 1.778836 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1059943 1.2489182 1.1534467 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 520.1849417988 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 520.1726801190 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-ss-avtz-16ooh-15-p417.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999234 -0.038351 0.005614 -0.005308 Ang= -4.48 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) = -497.836413978 A.U. after 13 cycles NFock= 13 Conv=0.91D-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 0.000262435 0.000006334 0.000233925 2 6 0.000236756 -0.001023552 -0.000392716 3 1 0.000000779 -0.000002392 -0.000001280 4 1 0.000124242 -0.000222462 0.000127729 5 6 0.002809948 -0.001050228 0.001612505 6 1 -0.000017621 -0.000052777 -0.000190963 7 6 -0.001207825 -0.002814846 0.003196734 8 1 0.000174526 -0.000128669 -0.001830743 9 6 -0.001154502 0.000097431 -0.000867028 10 1 -0.000224853 -0.000514049 -0.000440042 11 6 -0.000492318 -0.000037336 -0.000363670 12 1 -0.000123765 -0.000047467 0.000176605 13 1 -0.000013966 -0.000064687 -0.000021006 14 1 0.000015415 0.000040846 0.000008752 15 8 -0.003353686 0.002186161 -0.002887223 16 8 0.001479987 -0.001783913 0.004199271 17 1 -0.001185343 0.003765519 -0.002953200 18 8 -0.001671699 0.005923174 -0.001769465 19 8 0.003606260 -0.006135970 -0.000695897 20 1 0.000735229 0.001858883 0.002857711 ------------------------------------------------------------------- Cartesian Forces: Max 0.006135970 RMS 0.001893505 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008909199 RMS 0.001926607 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= -1.56D-03 DEPred=-2.38D-03 R= 6.55D-01 TightC=F SS= 1.41D+00 RLast= 2.82D-01 DXNew= 5.0454D-01 8.4533D-01 Trust test= 6.55D-01 RLast= 2.82D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00218 0.00407 0.00542 0.00653 0.00879 Eigenvalues --- 0.00884 0.00884 0.01164 0.01407 0.03843 Eigenvalues --- 0.04269 0.04840 0.05175 0.05644 0.05752 Eigenvalues --- 0.07158 0.07303 0.07401 0.08609 0.14778 Eigenvalues --- 0.15995 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16193 0.16393 0.18912 Eigenvalues --- 0.19603 0.20875 0.21972 0.23367 0.25001 Eigenvalues --- 0.27878 0.30056 0.32559 0.33067 0.33346 Eigenvalues --- 0.33517 0.33751 0.33834 0.34173 0.34183 Eigenvalues --- 0.34225 0.34310 0.34684 0.35425 0.37923 Eigenvalues --- 0.38686 0.41780 0.50327 0.52580 RFO step: Lambda=-3.84356952D-03 EMin= 2.18423626D-03 Quartic linear search produced a step of -0.23502. Iteration 1 RMS(Cart)= 0.13648149 RMS(Int)= 0.01047747 Iteration 2 RMS(Cart)= 0.01440562 RMS(Int)= 0.00035696 Iteration 3 RMS(Cart)= 0.00043664 RMS(Int)= 0.00001332 Iteration 4 RMS(Cart)= 0.00000060 RMS(Int)= 0.00001331 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05886 -0.00013 0.00276 -0.01448 -0.01173 2.04713 R2 2.05889 0.00000 0.00244 -0.01257 -0.01012 2.04877 R3 2.05590 0.00002 0.00272 -0.01392 -0.01120 2.04470 R4 2.86347 0.00120 0.00527 -0.02397 -0.01870 2.84476 R5 2.06676 0.00019 0.00230 -0.01139 -0.00909 2.05766 R6 2.90861 0.00079 0.00556 -0.02637 -0.02081 2.88780 R7 2.68645 0.00229 0.00559 -0.02440 -0.01881 2.66764 R8 2.07940 0.00011 0.00247 -0.01246 -0.00999 2.06941 R9 2.79735 0.00209 0.00476 -0.01963 -0.01488 2.78247 R10 2.71914 0.00031 0.00614 -0.03096 -0.02482 2.69431 R11 2.04048 0.00005 0.00247 -0.01258 -0.01011 2.03037 R12 2.79873 0.00054 0.00464 -0.02262 -0.01798 2.78075 R13 2.05759 -0.00007 0.00289 -0.01503 -0.01214 2.04546 R14 2.07090 -0.00006 0.00283 -0.01468 -0.01185 2.05905 R15 2.06662 -0.00004 0.00278 -0.01436 -0.01158 2.05503 R16 2.69771 0.00065 0.01062 -0.05334 -0.04272 2.65500 R17 1.83490 -0.00075 0.00506 -0.02719 -0.02213 1.81277 R18 2.72086 -0.00436 0.01134 -0.06760 -0.05626 2.66461 R19 1.82280 0.00170 0.00510 -0.02375 -0.01865 1.80415 A1 1.89441 -0.00017 -0.00067 0.00239 0.00172 1.89613 A2 1.89620 -0.00032 -0.00092 0.00365 0.00273 1.89893 A3 1.91503 0.00042 0.00049 -0.00038 0.00011 1.91514 A4 1.90331 -0.00014 -0.00079 0.00312 0.00233 1.90564 A5 1.93134 -0.00016 0.00140 -0.00812 -0.00673 1.92462 A6 1.92294 0.00035 0.00042 -0.00040 0.00002 1.92296 A7 1.93009 -0.00014 -0.00112 0.00444 0.00332 1.93341 A8 1.95521 -0.00137 0.00199 -0.01390 -0.01190 1.94331 A9 1.82090 0.00173 -0.00024 0.00950 0.00925 1.83015 A10 1.89229 0.00100 0.00037 0.00231 0.00268 1.89497 A11 1.89485 -0.00079 -0.00079 -0.00236 -0.00316 1.89169 A12 1.96947 -0.00045 -0.00036 0.00046 0.00013 1.96960 A13 1.86517 0.00075 0.00047 -0.00092 -0.00045 1.86472 A14 2.01896 0.00081 0.00130 -0.00338 -0.00208 2.01688 A15 1.95542 -0.00312 -0.00035 -0.00818 -0.00850 1.94691 A16 1.90841 -0.00152 -0.00063 -0.00702 -0.00769 1.90072 A17 1.72371 0.00047 -0.00228 0.01426 0.01199 1.73571 A18 1.96514 0.00247 0.00086 0.00733 0.00818 1.97332 A19 2.07532 0.00016 -0.00041 0.00307 0.00264 2.07797 A20 2.10206 0.00010 0.00157 -0.00761 -0.00606 2.09600 A21 2.10553 -0.00025 -0.00113 0.00478 0.00363 2.10915 A22 1.94465 0.00032 0.00008 0.00127 0.00135 1.94600 A23 1.94200 -0.00001 0.00138 -0.00716 -0.00578 1.93622 A24 1.94346 -0.00008 0.00120 -0.00666 -0.00546 1.93799 A25 1.88120 -0.00012 -0.00101 0.00479 0.00379 1.88499 A26 1.89819 -0.00010 -0.00105 0.00500 0.00395 1.90214 A27 1.85069 -0.00004 -0.00076 0.00340 0.00262 1.85331 A28 1.89549 0.00738 0.00276 0.00847 0.01123 1.90672 A29 1.74546 0.00891 0.00106 0.03691 0.03798 1.78344 A30 1.90476 0.00706 0.00230 0.00988 0.01218 1.91694 A31 1.73757 0.00351 0.00088 0.01220 0.01308 1.75065 D1 -0.99533 -0.00015 -0.00029 -0.00114 -0.00142 -0.99675 D2 1.11769 0.00010 0.00076 -0.00457 -0.00380 1.11390 D3 -3.02954 -0.00010 0.00128 -0.00569 -0.00443 -3.03397 D4 -3.08534 -0.00010 -0.00066 0.00124 0.00058 -3.08475 D5 -0.97231 0.00014 0.00039 -0.00219 -0.00179 -0.97410 D6 1.16364 -0.00006 0.00091 -0.00331 -0.00242 1.16122 D7 1.09164 -0.00006 -0.00087 0.00288 0.00202 1.09366 D8 -3.07853 0.00019 0.00019 -0.00055 -0.00035 -3.07888 D9 -0.94257 -0.00001 0.00071 -0.00167 -0.00098 -0.94356 D10 -0.68247 -0.00040 0.00647 -0.11596 -0.10949 -0.79196 D11 -2.81166 0.00046 0.00607 -0.10399 -0.09791 -2.90957 D12 1.18719 -0.00085 0.00391 -0.10343 -0.09952 1.08767 D13 1.45224 -0.00077 0.00662 -0.11780 -0.11118 1.34106 D14 -0.67695 0.00009 0.00622 -0.10583 -0.09960 -0.77655 D15 -2.96128 -0.00122 0.00406 -0.10527 -0.10121 -3.06250 D16 -2.73139 -0.00137 0.00566 -0.11890 -0.11325 -2.84464 D17 1.42260 -0.00051 0.00525 -0.10692 -0.10167 1.32094 D18 -0.86173 -0.00182 0.00310 -0.10636 -0.10328 -0.96501 D19 2.99061 -0.00172 -0.00108 -0.09563 -0.09672 2.89389 D20 0.93207 -0.00209 0.00070 -0.10455 -0.10385 0.82822 D21 -1.16601 -0.00252 0.00099 -0.10614 -0.10514 -1.27115 D22 0.07258 0.00083 -0.00030 0.01600 0.01571 0.08829 D23 -3.04373 0.00055 -0.00175 0.00473 0.00300 -3.04073 D24 -2.03338 0.00046 -0.00134 0.02493 0.02356 -2.00982 D25 1.13349 0.00017 -0.00279 0.01366 0.01085 1.14434 D26 2.35228 -0.00052 0.00130 0.00801 0.00932 2.36160 D27 -0.76403 -0.00080 -0.00014 -0.00326 -0.00339 -0.76742 D28 1.36401 -0.00272 -0.01057 -0.11440 -0.12496 1.23905 D29 -2.95957 -0.00268 -0.01128 -0.11102 -0.12236 -3.08193 D30 -0.94743 -0.00327 -0.01291 -0.10875 -0.12162 -1.06905 D31 -2.82422 0.00016 0.00085 0.00525 0.00611 -2.81811 D32 1.35903 0.00009 0.00114 0.00318 0.00432 1.36335 D33 -0.70158 0.00019 0.00040 0.00789 0.00828 -0.69330 D34 0.34310 -0.00014 -0.00063 -0.00618 -0.00681 0.33628 D35 -1.75684 -0.00020 -0.00034 -0.00826 -0.00860 -1.76544 D36 2.46574 -0.00010 -0.00108 -0.00355 -0.00464 2.46109 D37 1.41057 0.00074 0.02347 -0.04170 -0.01823 1.39235 D38 -1.62188 -0.00424 -0.05069 -0.20269 -0.25338 -1.87526 Item Value Threshold Converged? Maximum Force 0.008909 0.000450 NO RMS Force 0.001927 0.000300 NO Maximum Displacement 0.636055 0.001800 NO RMS Displacement 0.141072 0.001200 NO Predicted change in Energy=-2.600944D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.939529 -2.376455 -0.247365 2 6 0 2.104427 -1.359257 0.086761 3 1 0 2.003174 -1.328216 1.165736 4 1 0 3.108555 -1.061457 -0.184859 5 6 0 1.098808 -0.443222 -0.558058 6 1 0 1.154688 -0.511122 -1.643369 7 6 0 -0.325200 -0.785263 -0.121624 8 1 0 -0.423283 -1.874152 -0.184157 9 6 0 -1.399146 -0.163282 -0.913964 10 1 0 -1.139786 0.413104 -1.782812 11 6 0 -2.803822 -0.320936 -0.504863 12 1 0 -3.481332 -0.103048 -1.320408 13 1 0 -3.045941 0.346624 0.321559 14 1 0 -2.995065 -1.329494 -0.145912 15 8 0 1.493173 0.856186 -0.172330 16 8 0 0.827081 1.799160 -0.972983 17 1 0 -0.037665 1.840755 -0.559835 18 8 0 -0.497465 -0.615042 1.283426 19 8 0 -0.486445 0.758069 1.603868 20 1 0 0.366264 0.827723 2.027562 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.083293 0.000000 3 H 1.760600 1.084160 0.000000 4 H 1.760611 1.082006 1.765542 0.000000 5 C 2.130899 1.505384 2.138354 2.135550 0.000000 6 H 2.458509 2.148182 3.046086 2.499543 1.088868 7 C 2.770686 2.505191 2.715404 3.445426 1.528158 8 H 2.416440 2.593806 2.829832 3.624135 2.122292 9 C 4.060694 3.834948 4.154275 4.653782 2.538663 10 H 4.429607 4.142642 4.648046 4.772441 2.691584 11 C 5.175987 5.051637 5.187748 5.967159 3.904908 12 H 5.975411 5.895667 6.145059 6.755341 4.655597 13 H 5.709093 5.430603 5.386212 6.333796 4.310050 14 H 5.045457 5.104884 5.167476 6.109627 4.208936 15 O 3.264175 2.312779 2.611922 2.507383 1.411656 16 O 4.381761 3.567950 3.967089 3.742912 2.296579 17 H 4.668168 3.904705 4.145479 4.296759 2.551103 18 O 3.374143 2.959004 2.603010 3.918996 2.443087 19 O 4.374660 3.673867 3.277613 4.408429 2.937695 20 H 4.232873 3.401587 2.840825 3.997995 2.972768 6 7 8 9 10 6 H 0.000000 7 C 2.140310 0.000000 8 H 2.545023 1.095085 0.000000 9 C 2.678636 1.472420 2.100477 0.000000 10 H 2.477549 2.204354 2.881079 1.074424 0.000000 11 C 4.123369 2.550694 2.860472 1.471508 2.222833 12 H 4.665137 3.444367 3.712080 2.122339 2.441939 13 H 4.716137 2.979934 3.473605 2.120956 2.840110 14 H 4.486932 2.724877 2.629102 2.120592 3.026243 15 O 2.036678 2.450186 3.335820 3.155130 3.118084 16 O 2.427787 2.954963 3.959657 2.968291 2.538807 17 H 2.850803 2.677811 3.753714 2.448510 2.179113 18 O 3.362519 1.425769 1.935113 2.417776 3.297193 19 O 3.853402 2.320603 3.182705 2.832206 3.466332 20 H 3.986207 2.774680 3.579834 3.570902 4.118136 11 12 13 14 15 11 C 0.000000 12 H 1.082409 0.000000 13 H 1.089601 1.757221 0.000000 14 H 1.087478 1.766371 1.740830 0.000000 15 O 4.467703 5.194604 4.594251 4.992212 0.000000 16 O 4.230533 4.722449 4.334282 5.008126 1.404964 17 H 3.511062 4.026870 3.472608 4.355229 1.860914 18 O 2.933217 3.993188 2.888723 2.965039 2.871651 19 O 3.313795 4.273437 2.892166 3.703083 2.661465 20 H 4.216876 5.184519 3.845133 4.547099 2.471894 16 17 18 19 20 16 O 0.000000 17 H 0.959275 0.000000 18 O 3.560081 3.104829 0.000000 19 O 3.073985 2.460736 1.410049 0.000000 20 H 3.187368 2.807849 1.838840 0.954715 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 1.874534 -2.021402 -1.333411 2 6 0 2.066161 -1.280642 -0.566548 3 1 0 1.966590 -1.753052 0.404182 4 1 0 3.077504 -0.913545 -0.681284 5 6 0 1.084273 -0.147176 -0.698196 6 1 0 1.137521 0.296602 -1.691101 7 6 0 -0.347832 -0.620584 -0.452784 8 1 0 -0.474326 -1.552700 -1.013472 9 6 0 -1.405807 0.322914 -0.850932 10 1 0 -1.132179 1.231386 -1.355107 11 6 0 -2.813799 0.024933 -0.544174 12 1 0 -3.486029 0.612684 -1.155946 13 1 0 -3.037785 0.236457 0.500966 14 1 0 -3.030999 -1.030155 -0.693243 15 8 0 1.512689 0.814054 0.242691 16 8 0 0.870793 2.036169 -0.018704 17 1 0 0.007746 1.900332 0.377410 18 8 0 -0.514508 -1.119997 0.872215 19 8 0 -0.467435 -0.054460 1.794524 20 1 0 0.387128 -0.209400 2.191002 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0752036 1.2719613 1.1673689 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 522.5754544350 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 = 522.5631476683 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.73D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-15-p417.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.978682 -0.204294 -0.015853 0.013906 Ang= -23.70 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) = -497.832568823 A.U. after 14 cycles NFock= 14 Conv=0.51D-08 -V/T= 2.0051 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 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 -0.000110193 -0.004026835 -0.000447881 2 6 0.001854033 -0.000903701 0.000050526 3 1 0.000542530 -0.000842359 0.003571955 4 1 0.003887417 0.000655801 -0.000709407 5 6 0.001490989 -0.001984630 -0.000735428 6 1 0.000231634 -0.000830299 -0.003781897 7 6 0.002979267 -0.000632337 0.001098164 8 1 -0.000244124 -0.003470195 -0.001163697 9 6 -0.000993198 0.002653120 -0.001087154 10 1 -0.000095886 0.000440689 -0.004600253 11 6 -0.001054364 0.000394568 -0.000353401 12 1 -0.003235004 0.000824398 -0.002742289 13 1 -0.001790360 0.002191296 0.003304950 14 1 -0.001349027 -0.003536776 0.001535309 15 8 0.008743760 -0.000671160 0.000899943 16 8 0.003228631 0.005816490 -0.006540611 17 1 -0.006736286 0.003042875 0.006266998 18 8 -0.003450274 -0.012498758 0.002195491 19 8 -0.011038210 0.008172705 0.002392291 20 1 0.007138664 0.005205109 0.000846390 ------------------------------------------------------------------- Cartesian Forces: Max 0.012498758 RMS 0.003845252 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014142905 RMS 0.004594403 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= 3.85D-03 DEPred=-2.60D-03 R=-1.48D+00 Trust test=-1.48D+00 RLast= 5.02D-01 DXMaxT set to 2.52D-01 ITU= -1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.79070. Iteration 1 RMS(Cart)= 0.10723778 RMS(Int)= 0.00634691 Iteration 2 RMS(Cart)= 0.00852007 RMS(Int)= 0.00004777 Iteration 3 RMS(Cart)= 0.00008004 RMS(Int)= 0.00000220 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000220 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04713 0.00394 0.00927 0.00000 0.00927 2.05640 R2 2.04877 0.00348 0.00800 0.00000 0.00800 2.05677 R3 2.04470 0.00397 0.00886 0.00000 0.00886 2.05355 R4 2.84476 0.00829 0.01479 0.00000 0.01479 2.85955 R5 2.05766 0.00383 0.00719 0.00000 0.00719 2.06485 R6 2.88780 0.01270 0.01645 0.00000 0.01645 2.90425 R7 2.66764 0.00917 0.01487 0.00000 0.01487 2.68252 R8 2.06941 0.00354 0.00790 0.00000 0.00790 2.07731 R9 2.78247 0.00959 0.01176 0.00000 0.01176 2.79423 R10 2.69431 0.00635 0.01963 0.00000 0.01963 2.71394 R11 2.03037 0.00393 0.00800 0.00000 0.00800 2.03836 R12 2.78075 0.00759 0.01422 0.00000 0.01422 2.79496 R13 2.04546 0.00426 0.00960 0.00000 0.00960 2.05505 R14 2.05905 0.00425 0.00937 0.00000 0.00937 2.06842 R15 2.05503 0.00402 0.00916 0.00000 0.00916 2.06419 R16 2.65500 0.00776 0.03377 0.00000 0.03377 2.68877 R17 1.81277 0.00890 0.01750 0.00000 0.01750 1.83026 R18 2.66461 0.01373 0.04448 0.00000 0.04448 2.70909 R19 1.80415 0.00713 0.01475 0.00000 0.01475 1.81890 A1 1.89613 -0.00125 -0.00136 0.00000 -0.00136 1.89477 A2 1.89893 -0.00065 -0.00216 0.00000 -0.00216 1.89677 A3 1.91514 0.00089 -0.00009 0.00000 -0.00009 1.91505 A4 1.90564 -0.00091 -0.00184 0.00000 -0.00184 1.90380 A5 1.92462 0.00152 0.00532 0.00000 0.00532 1.92994 A6 1.92296 0.00034 -0.00001 0.00000 -0.00001 1.92294 A7 1.93341 0.00035 -0.00263 0.00000 -0.00262 1.93078 A8 1.94331 0.00111 0.00941 0.00000 0.00941 1.95271 A9 1.83015 -0.00540 -0.00732 0.00000 -0.00732 1.82284 A10 1.89497 -0.00306 -0.00212 0.00000 -0.00212 1.89285 A11 1.89169 0.00047 0.00250 0.00000 0.00251 1.89420 A12 1.96960 0.00658 -0.00010 0.00000 -0.00010 1.96949 A13 1.86472 -0.00429 0.00036 0.00000 0.00036 1.86508 A14 2.01688 0.00320 0.00164 0.00000 0.00165 2.01852 A15 1.94691 0.00679 0.00672 0.00000 0.00672 1.95363 A16 1.90072 0.00016 0.00608 0.00000 0.00609 1.90681 A17 1.73571 0.00075 -0.00948 0.00000 -0.00949 1.72622 A18 1.97332 -0.00715 -0.00647 0.00000 -0.00647 1.96685 A19 2.07797 0.00061 -0.00209 0.00000 -0.00209 2.07588 A20 2.09600 0.00068 0.00479 0.00000 0.00480 2.10079 A21 2.10915 -0.00129 -0.00287 0.00000 -0.00286 2.10629 A22 1.94600 0.00067 -0.00107 0.00000 -0.00107 1.94493 A23 1.93622 0.00101 0.00457 0.00000 0.00457 1.94079 A24 1.93799 0.00060 0.00432 0.00000 0.00432 1.94231 A25 1.88499 -0.00085 -0.00299 0.00000 -0.00300 1.88200 A26 1.90214 -0.00067 -0.00312 0.00000 -0.00312 1.89902 A27 1.85331 -0.00089 -0.00207 0.00000 -0.00207 1.85125 A28 1.90672 0.01414 -0.00888 0.00000 -0.00888 1.89784 A29 1.78344 -0.00040 -0.03003 0.00000 -0.03003 1.75341 A30 1.91694 -0.00153 -0.00963 0.00000 -0.00963 1.90731 A31 1.75065 0.00741 -0.01034 0.00000 -0.01034 1.74030 D1 -0.99675 0.00015 0.00113 0.00000 0.00112 -0.99563 D2 1.11390 -0.00275 0.00300 0.00000 0.00300 1.11690 D3 -3.03397 0.00245 0.00350 0.00000 0.00350 -3.03046 D4 -3.08475 0.00019 -0.00046 0.00000 -0.00046 -3.08521 D5 -0.97410 -0.00271 0.00142 0.00000 0.00142 -0.97269 D6 1.16122 0.00248 0.00192 0.00000 0.00192 1.16314 D7 1.09366 0.00012 -0.00160 0.00000 -0.00160 1.09206 D8 -3.07888 -0.00278 0.00028 0.00000 0.00028 -3.07860 D9 -0.94356 0.00241 0.00078 0.00000 0.00078 -0.94278 D10 -0.79196 0.00053 0.08657 0.00000 0.08657 -0.70539 D11 -2.90957 0.00146 0.07741 0.00000 0.07741 -2.83215 D12 1.08767 0.00222 0.07869 0.00000 0.07869 1.16636 D13 1.34106 -0.00038 0.08791 0.00000 0.08791 1.42897 D14 -0.77655 0.00055 0.07876 0.00000 0.07875 -0.69780 D15 -3.06250 0.00131 0.08003 0.00000 0.08003 -2.98247 D16 -2.84464 0.00229 0.08954 0.00000 0.08955 -2.75509 D17 1.32094 0.00321 0.08039 0.00000 0.08039 1.40133 D18 -0.96501 0.00398 0.08166 0.00000 0.08166 -0.88334 D19 2.89389 0.00198 0.07647 0.00000 0.07647 2.97037 D20 0.82822 0.00417 0.08212 0.00000 0.08211 0.91034 D21 -1.27115 0.00354 0.08314 0.00000 0.08314 -1.18801 D22 0.08829 -0.00210 -0.01242 0.00000 -0.01242 0.07586 D23 -3.04073 -0.00264 -0.00237 0.00000 -0.00238 -3.04311 D24 -2.00982 0.00120 -0.01863 0.00000 -0.01862 -2.02845 D25 1.14434 0.00066 -0.00858 0.00000 -0.00858 1.13577 D26 2.36160 0.00388 -0.00737 0.00000 -0.00737 2.35423 D27 -0.76742 0.00334 0.00268 0.00000 0.00268 -0.76474 D28 1.23905 0.00824 0.09880 0.00000 0.09880 1.33785 D29 -3.08193 0.00609 0.09675 0.00000 0.09676 -2.98517 D30 -1.06905 0.00393 0.09616 0.00000 0.09615 -0.97290 D31 -2.81811 0.00025 -0.00483 0.00000 -0.00483 -2.82294 D32 1.36335 0.00019 -0.00342 0.00000 -0.00342 1.35993 D33 -0.69330 0.00028 -0.00655 0.00000 -0.00654 -0.69985 D34 0.33628 -0.00032 0.00539 0.00000 0.00539 0.34167 D35 -1.76544 -0.00037 0.00680 0.00000 0.00680 -1.75864 D36 2.46109 -0.00029 0.00367 0.00000 0.00367 2.46477 D37 1.39235 0.00677 0.01441 0.00000 0.01441 1.40676 D38 -1.87526 0.00590 0.20035 0.00000 0.20035 -1.67491 Item Value Threshold Converged? Maximum Force 0.014143 0.000450 NO RMS Force 0.004594 0.000300 NO Maximum Displacement 0.503753 0.001800 NO RMS Displacement 0.111160 0.001200 NO Predicted change in Energy=-7.377228D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.944691 -2.417715 -0.329615 2 6 0 2.130940 -1.411168 0.039648 3 1 0 2.056961 -1.421243 1.125480 4 1 0 3.137481 -1.116731 -0.245105 5 6 0 1.119758 -0.454336 -0.553469 6 1 0 1.154215 -0.485904 -1.645142 7 6 0 -0.312330 -0.782246 -0.102304 8 1 0 -0.407384 -1.877331 -0.113814 9 6 0 -1.392538 -0.190475 -0.920441 10 1 0 -1.131037 0.364169 -1.807843 11 6 0 -2.806039 -0.334293 -0.509512 12 1 0 -3.482616 -0.141237 -1.338728 13 1 0 -3.056683 0.362296 0.296717 14 1 0 -3.005373 -1.334334 -0.117905 15 8 0 1.552391 0.828089 -0.125370 16 8 0 0.800474 1.818525 -0.816834 17 1 0 -0.014344 1.818136 -0.293260 18 8 0 -0.496315 -0.557895 1.304237 19 8 0 -0.620973 0.849518 1.546773 20 1 0 0.289272 1.054850 1.782859 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088200 0.000000 3 H 1.767162 1.088396 0.000000 4 H 1.767046 1.086693 1.771653 0.000000 5 C 2.141374 1.513209 2.152238 2.145940 0.000000 6 H 2.467257 2.156066 3.060417 2.508265 1.092673 7 C 2.796529 2.526907 2.743959 3.468929 1.536864 8 H 2.422982 2.585333 2.795865 3.627922 2.133161 9 C 4.055462 3.850553 4.195191 4.672804 2.552631 10 H 4.402742 4.147956 4.685660 4.780738 2.703606 11 C 5.190611 5.082814 5.244371 6.000629 3.927878 12 H 5.971292 5.918164 6.196584 6.780361 4.679371 13 H 5.756257 5.488414 5.478797 6.391303 4.339627 14 H 5.071654 5.139304 5.213520 6.148024 4.240380 15 O 3.275799 2.318669 2.622730 2.511807 1.419526 16 O 4.415013 3.596473 3.980884 3.795286 2.310238 17 H 4.667073 3.891205 4.098378 4.306944 2.553043 18 O 3.476624 3.038047 2.701212 3.989641 2.464445 19 O 4.558319 3.867189 3.536266 4.604664 3.023441 20 H 4.388811 3.537198 3.112541 4.115907 2.902719 6 7 8 9 10 6 H 0.000000 7 C 2.149167 0.000000 8 H 2.592223 1.099263 0.000000 9 C 2.664286 1.478645 2.113447 0.000000 10 H 2.443659 2.212106 2.901332 1.078654 0.000000 11 C 4.122651 2.566138 2.879425 1.479030 2.231399 12 H 4.659709 3.462709 3.737846 2.132092 2.450598 13 H 4.714013 3.000111 3.493315 2.134574 2.852593 14 H 4.511591 2.749096 2.654131 2.133943 3.042029 15 O 2.048128 2.463918 3.340681 3.215932 3.201050 16 O 2.474190 2.917686 3.951266 2.975923 2.613041 17 H 2.915770 2.624356 3.720639 2.515411 2.378020 18 O 3.380572 1.436155 1.938992 2.426398 3.307282 19 O 3.888825 2.340377 3.199824 2.786402 3.427706 20 H 3.856583 2.700127 3.560953 3.418647 3.922684 11 12 13 14 15 11 C 0.000000 12 H 1.087486 0.000000 13 H 1.094561 1.763419 0.000000 14 H 1.092324 1.772470 1.747312 0.000000 15 O 4.527097 5.269072 4.651739 5.044734 0.000000 16 O 4.211414 4.738977 4.270627 4.991342 1.422836 17 H 3.531752 4.118380 3.423940 4.349146 1.860924 18 O 2.945252 4.009596 2.901263 2.986758 2.856908 19 O 3.225558 4.182907 2.780774 3.636719 2.742267 20 H 4.094586 5.040046 3.726078 4.491747 2.299614 16 17 18 19 20 16 O 0.000000 17 H 0.968534 0.000000 18 O 3.439183 2.903415 0.000000 19 O 2.923375 2.166089 1.433588 0.000000 20 H 2.757341 2.232724 1.856657 0.962520 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 1.952535 -2.333714 -0.665077 2 6 0 2.135252 -1.390642 -0.153795 3 1 0 2.054993 -1.556819 0.918842 4 1 0 3.143020 -1.057777 -0.387262 5 6 0 1.126207 -0.358991 -0.609128 6 1 0 1.167036 -0.233204 -1.693768 7 6 0 -0.308019 -0.749140 -0.218321 8 1 0 -0.401495 -1.831234 -0.387769 9 6 0 -1.384281 -0.046428 -0.949243 10 1 0 -1.118404 0.630218 -1.746084 11 6 0 -2.799941 -0.248601 -0.571667 12 1 0 -3.471965 0.061349 -1.368499 13 1 0 -3.056215 0.324658 0.324860 14 1 0 -3.000163 -1.294673 -0.329146 15 8 0 1.554581 0.848761 0.001516 16 8 0 0.805321 1.927948 -0.544768 17 1 0 -0.012518 1.851829 -0.031539 18 8 0 -0.500465 -0.729512 1.204747 19 8 0 -0.628468 0.628320 1.646427 20 1 0 0.280109 0.798046 1.914988 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0988677 1.2512240 1.1591403 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 520.6467324265 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 520.6344108546 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 Lowest energy guess from the checkpoint file: "23-hp-ss-avtz-16ooh-15-p417.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999282 -0.037600 -0.002971 0.003470 Ang= -4.34 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.985756 0.167369 0.012738 -0.010525 Ang= 19.36 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) = -497.836836093 A.U. after 9 cycles NFock= 9 Conv=0.93D-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 0.000170801 -0.000812889 0.000054943 2 6 0.000559079 -0.000992141 -0.000298973 3 1 0.000110419 -0.000203557 0.000745113 4 1 0.000906288 -0.000048591 -0.000054198 5 6 0.002472784 -0.001294703 0.001143439 6 1 0.000017102 -0.000187549 -0.000943941 7 6 -0.000340584 -0.002272691 0.002781931 8 1 0.000095038 -0.000818124 -0.001661594 9 6 -0.001100891 0.000650785 -0.000914283 10 1 -0.000169590 -0.000316881 -0.001297877 11 6 -0.000575842 0.000041151 -0.000344682 12 1 -0.000763664 0.000121701 -0.000432843 13 1 -0.000398147 0.000430835 0.000662770 14 1 -0.000276953 -0.000683439 0.000354335 15 8 -0.000738966 0.001631168 -0.002327988 16 8 0.001457137 -0.000332575 0.002349395 17 1 -0.001862234 0.003287751 -0.000198477 18 8 -0.001581221 0.002469295 -0.000754214 19 8 0.000350439 -0.003683547 -0.000047182 20 1 0.001669005 0.003014002 0.001184325 ------------------------------------------------------------------- Cartesian Forces: Max 0.003683547 RMS 0.001315316 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009374787 RMS 0.001640727 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 4 ITU= 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00284 0.00407 0.00617 0.00640 0.00875 Eigenvalues --- 0.00879 0.00884 0.01183 0.03824 0.04117 Eigenvalues --- 0.04681 0.04998 0.05646 0.05714 0.05768 Eigenvalues --- 0.07160 0.07313 0.07388 0.08601 0.13190 Eigenvalues --- 0.15996 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16057 0.16162 0.17201 0.19639 Eigenvalues --- 0.19864 0.21281 0.21995 0.22768 0.27494 Eigenvalues --- 0.29671 0.30565 0.32542 0.33062 0.33341 Eigenvalues --- 0.33504 0.33745 0.33823 0.34177 0.34225 Eigenvalues --- 0.34271 0.34351 0.35191 0.35949 0.37938 Eigenvalues --- 0.39101 0.41674 0.50818 0.52524 RFO step: Lambda=-1.79112806D-03 EMin= 2.84496540D-03 Quartic linear search produced a step of -0.01260. Iteration 1 RMS(Cart)= 0.07076854 RMS(Int)= 0.01026706 Iteration 2 RMS(Cart)= 0.01680286 RMS(Int)= 0.00075783 Iteration 3 RMS(Cart)= 0.00074733 RMS(Int)= 0.00002728 Iteration 4 RMS(Cart)= 0.00000141 RMS(Int)= 0.00002726 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002726 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05640 0.00071 0.00003 -0.00438 -0.00435 2.05205 R2 2.05677 0.00074 0.00003 -0.00350 -0.00347 2.05330 R3 2.05355 0.00084 0.00003 -0.00382 -0.00379 2.04976 R4 2.85955 0.00265 0.00005 -0.00244 -0.00239 2.85717 R5 2.06485 0.00095 0.00002 -0.00240 -0.00237 2.06248 R6 2.90425 0.00296 0.00005 -0.00132 -0.00127 2.90299 R7 2.68252 0.00374 0.00005 -0.00253 -0.00248 2.68004 R8 2.07731 0.00082 0.00003 -0.00315 -0.00313 2.07418 R9 2.79423 0.00359 0.00004 0.00106 0.00110 2.79533 R10 2.71394 0.00060 0.00007 -0.01194 -0.01187 2.70207 R11 2.03836 0.00086 0.00003 -0.00323 -0.00321 2.03515 R12 2.79496 0.00200 0.00005 -0.00439 -0.00434 2.79062 R13 2.05505 0.00083 0.00003 -0.00431 -0.00427 2.05078 R14 2.06842 0.00086 0.00003 -0.00403 -0.00400 2.06443 R15 2.06419 0.00080 0.00003 -0.00405 -0.00402 2.06017 R16 2.68877 0.00123 0.00011 -0.02048 -0.02037 2.66841 R17 1.83026 0.00145 0.00006 -0.00922 -0.00916 1.82111 R18 2.70909 -0.00064 0.00015 -0.03036 -0.03021 2.67887 R19 1.81890 0.00251 0.00005 -0.00618 -0.00613 1.81277 A1 1.89477 -0.00039 0.00000 -0.00146 -0.00146 1.89331 A2 1.89677 -0.00039 -0.00001 -0.00012 -0.00013 1.89664 A3 1.91505 0.00051 0.00000 0.00264 0.00264 1.91770 A4 1.90380 -0.00029 -0.00001 -0.00037 -0.00038 1.90342 A5 1.92994 0.00017 0.00002 -0.00262 -0.00260 1.92733 A6 1.92294 0.00037 0.00000 0.00190 0.00190 1.92484 A7 1.93078 -0.00008 -0.00001 -0.00321 -0.00325 1.92753 A8 1.95271 -0.00025 0.00003 -0.00724 -0.00723 1.94549 A9 1.82284 -0.00031 -0.00002 0.00339 0.00338 1.82622 A10 1.89285 -0.00017 -0.00001 -0.00218 -0.00222 1.89062 A11 1.89420 0.00000 0.00001 0.00105 0.00107 1.89526 A12 1.96949 0.00082 0.00000 0.00845 0.00846 1.97795 A13 1.86508 -0.00043 0.00000 -0.00650 -0.00651 1.85857 A14 2.01852 0.00188 0.00001 0.00574 0.00574 2.02426 A15 1.95363 -0.00159 0.00002 -0.00583 -0.00582 1.94782 A16 1.90681 -0.00128 0.00002 -0.01490 -0.01490 1.89191 A17 1.72622 0.00118 -0.00003 0.01665 0.01665 1.74287 A18 1.96685 0.00006 -0.00002 0.00489 0.00488 1.97174 A19 2.07588 0.00025 -0.00001 0.00312 0.00298 2.07886 A20 2.10079 0.00018 0.00002 -0.00253 -0.00264 2.09815 A21 2.10629 -0.00042 -0.00001 0.00000 -0.00014 2.10615 A22 1.94493 0.00039 0.00000 0.00289 0.00289 1.94782 A23 1.94079 0.00021 0.00002 -0.00202 -0.00200 1.93879 A24 1.94231 0.00007 0.00001 -0.00257 -0.00256 1.93975 A25 1.88200 -0.00028 -0.00001 0.00075 0.00074 1.88274 A26 1.89902 -0.00022 -0.00001 0.00116 0.00115 1.90016 A27 1.85125 -0.00023 -0.00001 -0.00022 -0.00023 1.85101 A28 1.89784 0.00937 -0.00003 0.03643 0.03640 1.93425 A29 1.75341 0.00578 -0.00010 0.04586 0.04576 1.79917 A30 1.90731 0.00232 -0.00003 0.01196 0.01193 1.91924 A31 1.74030 0.00478 -0.00003 0.03138 0.03134 1.77164 D1 -0.99563 0.00003 0.00000 -0.00034 -0.00035 -0.99598 D2 1.11690 -0.00042 0.00001 -0.01028 -0.01026 1.10664 D3 -3.03046 0.00024 0.00001 -0.00191 -0.00190 -3.03236 D4 -3.08521 0.00008 0.00000 0.00142 0.00141 -3.08380 D5 -0.97269 -0.00037 0.00000 -0.00852 -0.00850 -0.98119 D6 1.16314 0.00029 0.00001 -0.00014 -0.00014 1.16300 D7 1.09206 0.00010 -0.00001 0.00235 0.00234 1.09439 D8 -3.07860 -0.00035 0.00000 -0.00759 -0.00757 -3.08618 D9 -0.94278 0.00030 0.00000 0.00078 0.00079 -0.94199 D10 -0.70539 -0.00002 0.00029 0.03400 0.03428 -0.67111 D11 -2.83215 0.00073 0.00026 0.05433 0.05457 -2.77758 D12 1.16636 0.00043 0.00026 0.04747 0.04773 1.21409 D13 1.42897 -0.00040 0.00029 0.02378 0.02407 1.45304 D14 -0.69780 0.00035 0.00026 0.04410 0.04437 -0.65343 D15 -2.98247 0.00005 0.00027 0.03725 0.03753 -2.94494 D16 -2.75509 0.00000 0.00030 0.02896 0.02925 -2.72584 D17 1.40133 0.00075 0.00027 0.04928 0.04955 1.45088 D18 -0.88334 0.00045 0.00027 0.04243 0.04271 -0.84063 D19 2.97037 -0.00003 0.00026 -0.02853 -0.02829 2.94208 D20 0.91034 0.00023 0.00027 -0.02707 -0.02679 0.88355 D21 -1.18801 -0.00008 0.00028 -0.03040 -0.03012 -1.21813 D22 0.07586 0.00049 -0.00004 0.03509 0.03506 0.11092 D23 -3.04311 0.00017 -0.00001 0.00541 0.00539 -3.03772 D24 -2.02845 0.00074 -0.00006 0.05100 0.05092 -1.97753 D25 1.13577 0.00042 -0.00003 0.02133 0.02125 1.15702 D26 2.35423 0.00001 -0.00002 0.03690 0.03691 2.39114 D27 -0.76474 -0.00030 0.00001 0.00722 0.00725 -0.75749 D28 1.33785 0.00023 0.00033 -0.03815 -0.03781 1.30004 D29 -2.98517 -0.00020 0.00032 -0.03912 -0.03884 -3.02401 D30 -0.97290 -0.00102 0.00032 -0.04544 -0.04508 -1.01798 D31 -2.82294 0.00016 -0.00002 0.01414 0.01411 -2.80883 D32 1.35993 0.00010 -0.00001 0.01259 0.01257 1.37251 D33 -0.69985 0.00020 -0.00002 0.01584 0.01580 -0.68404 D34 0.34167 -0.00017 0.00002 -0.01610 -0.01607 0.32561 D35 -1.75864 -0.00022 0.00002 -0.01764 -0.01760 -1.77624 D36 2.46477 -0.00012 0.00001 -0.01439 -0.01437 2.45039 D37 1.40676 0.00268 0.00005 0.28175 0.28180 1.68856 D38 -1.67491 -0.00042 0.00067 -0.04318 -0.04251 -1.71742 Item Value Threshold Converged? Maximum Force 0.009375 0.000450 NO RMS Force 0.001641 0.000300 NO Maximum Displacement 0.513219 0.001800 NO RMS Displacement 0.083977 0.001200 NO Predicted change in Energy=-1.001752D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.908571 -2.423768 -0.355600 2 6 0 2.107612 -1.425349 0.022174 3 1 0 2.038112 -1.447128 1.106290 4 1 0 3.114851 -1.140794 -0.262514 5 6 0 1.105306 -0.449440 -0.551383 6 1 0 1.134310 -0.470265 -1.642216 7 6 0 -0.324889 -0.781893 -0.099821 8 1 0 -0.405260 -1.876556 -0.100508 9 6 0 -1.413156 -0.233325 -0.938187 10 1 0 -1.163807 0.268915 -1.857652 11 6 0 -2.821354 -0.383167 -0.519533 12 1 0 -3.502815 -0.243782 -1.352536 13 1 0 -3.081592 0.345130 0.252024 14 1 0 -2.998406 -1.364801 -0.079560 15 8 0 1.551724 0.822758 -0.111429 16 8 0 0.863198 1.856348 -0.783393 17 1 0 0.162216 2.089719 -0.164639 18 8 0 -0.510168 -0.523678 1.294286 19 8 0 -0.598995 0.872979 1.520224 20 1 0 0.295091 1.078772 1.800344 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.085897 0.000000 3 H 1.762875 1.086560 0.000000 4 H 1.763463 1.084689 1.768285 0.000000 5 C 2.140453 1.511947 2.147880 2.144688 0.000000 6 H 2.463947 2.151673 3.053753 2.505141 1.091417 7 C 2.783796 2.519123 2.735145 3.462238 1.536194 8 H 2.391302 2.556005 2.758774 3.599830 2.126443 9 C 4.021358 3.839144 4.190998 4.667214 2.557142 10 H 4.352724 4.135995 4.688501 4.778981 2.715004 11 C 5.153942 5.066981 5.233519 5.989874 3.927348 12 H 5.918558 5.896001 6.180271 6.766557 4.681765 13 H 5.739140 5.487738 5.491205 6.392858 4.336694 14 H 5.027527 5.107390 5.174894 6.120095 4.230952 15 O 3.275193 2.319665 2.621411 2.514305 1.418215 16 O 4.426647 3.600977 3.982999 3.784722 2.330043 17 H 4.843325 4.021836 4.200421 4.377654 2.736114 18 O 3.490382 3.046974 2.716954 3.993147 2.453928 19 O 4.546993 3.853853 3.536746 4.585421 2.990817 20 H 4.418054 3.566194 3.146428 4.139191 2.919332 6 7 8 9 10 6 H 0.000000 7 C 2.146010 0.000000 8 H 2.593221 1.097609 0.000000 9 C 2.653560 1.479227 2.101849 0.000000 10 H 2.423663 2.213132 2.875064 1.076957 0.000000 11 C 4.112819 2.562709 2.871115 1.476734 2.227832 12 H 4.651682 3.458045 3.718653 2.130369 2.447236 13 H 4.693276 2.998898 3.496129 2.129528 2.852094 14 H 4.507929 2.736399 2.643244 2.128496 3.032555 15 O 2.046815 2.469153 3.334096 3.254129 3.275690 16 O 2.494836 2.973069 4.001235 3.093943 2.789753 17 H 3.111546 2.913354 4.007178 2.911479 2.817793 18 O 3.366037 1.429873 1.945953 2.425619 3.315141 19 O 3.848334 2.332013 3.197537 2.816124 3.477637 20 H 3.867173 2.730765 3.582972 3.484144 4.020595 11 12 13 14 15 11 C 0.000000 12 H 1.085225 0.000000 13 H 1.092447 1.760358 0.000000 14 H 1.090196 1.769627 1.743769 0.000000 15 O 4.554625 5.312835 4.672027 5.048772 0.000000 16 O 4.319834 4.878170 4.349394 5.077712 1.412060 17 H 3.891375 4.504307 3.706681 4.682998 1.881158 18 O 2.941302 4.004990 2.907466 2.964163 2.835546 19 O 3.267628 4.234629 2.837295 3.650224 2.700075 20 H 4.151062 5.110176 3.786491 4.511342 2.302074 16 17 18 19 20 16 O 0.000000 17 H 0.963688 0.000000 18 O 3.444910 3.067639 0.000000 19 O 2.900289 2.213292 1.417599 0.000000 20 H 2.757366 2.213781 1.863433 0.959274 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 1.826101 -2.466050 -0.443636 2 6 0 2.059357 -1.488778 -0.031684 3 1 0 1.989003 -1.545744 1.051098 4 1 0 3.075836 -1.229358 -0.307404 5 6 0 1.091329 -0.459639 -0.569996 6 1 0 1.119744 -0.443600 -1.660925 7 6 0 -0.349527 -0.758131 -0.128714 8 1 0 -0.467547 -1.848695 -0.167268 9 6 0 -1.418146 -0.143678 -0.946401 10 1 0 -1.151525 0.381273 -1.848165 11 6 0 -2.830724 -0.259391 -0.531699 12 1 0 -3.506870 -0.067821 -1.358646 13 1 0 -3.065830 0.450231 0.264920 14 1 0 -3.041534 -1.249019 -0.125838 15 8 0 1.581234 0.780411 -0.086672 16 8 0 0.928800 1.859775 -0.721665 17 1 0 0.236188 2.095533 -0.094448 18 8 0 -0.525990 -0.542204 1.273703 19 8 0 -0.566697 0.848005 1.548023 20 1 0 0.333908 1.013060 1.834161 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0826840 1.2463649 1.1463661 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 519.8357395421 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 519.8235421824 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.90D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-15-p417.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998295 0.055233 -0.003134 0.018621 Ang= 6.69 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) = -497.835705860 A.U. after 13 cycles NFock= 13 Conv=0.89D-08 -V/T= 2.0055 = 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 -0.000417062 -0.001869735 -0.000795369 2 6 0.001234621 0.000989896 0.000265568 3 1 0.000163552 -0.000279441 0.002157242 4 1 0.002251457 0.000305259 -0.000321428 5 6 -0.002469285 -0.000135394 -0.002535342 6 1 0.000374726 0.000033223 -0.001940664 7 6 -0.000022664 0.001515415 -0.000977625 8 1 -0.000121944 -0.001819293 0.000718521 9 6 0.001167310 0.001264352 -0.000869936 10 1 0.000772592 0.001370410 -0.001553509 11 6 0.000049248 0.000327148 0.000069446 12 1 -0.001684608 0.000301281 -0.001610877 13 1 -0.001044010 0.001380194 0.001714522 14 1 -0.000853841 -0.002030882 0.001006930 15 8 0.004551620 0.000195982 0.004974730 16 8 0.001550573 0.002624969 -0.007849467 17 1 -0.003658179 -0.003867541 0.002340456 18 8 0.000242085 -0.006114065 0.002151963 19 8 -0.007169474 0.006106949 0.001407424 20 1 0.005083283 -0.000298728 0.001647416 ------------------------------------------------------------------- Cartesian Forces: Max 0.007849467 RMS 0.002510359 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013662244 RMS 0.002597624 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 5 4 DE= 1.13D-03 DEPred=-1.00D-03 R=-1.13D+00 Trust test=-1.13D+00 RLast= 3.44D-01 DXMaxT set to 1.26D-01 ITU= -1 0 -1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.71297. Iteration 1 RMS(Cart)= 0.05889879 RMS(Int)= 0.00392539 Iteration 2 RMS(Cart)= 0.00403470 RMS(Int)= 0.00002076 Iteration 3 RMS(Cart)= 0.00003315 RMS(Int)= 0.00000558 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000558 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05205 0.00207 0.00310 0.00000 0.00310 2.05515 R2 2.05330 0.00215 0.00247 0.00000 0.00247 2.05577 R3 2.04976 0.00226 0.00270 0.00000 0.00270 2.05247 R4 2.85717 0.00319 0.00170 0.00000 0.00170 2.85887 R5 2.06248 0.00195 0.00169 0.00000 0.00169 2.06417 R6 2.90299 0.00399 0.00090 0.00000 0.00090 2.90389 R7 2.68004 -0.00033 0.00177 0.00000 0.00177 2.68180 R8 2.07418 0.00182 0.00223 0.00000 0.00223 2.07641 R9 2.79533 0.00285 -0.00078 0.00000 -0.00078 2.79455 R10 2.70207 0.00526 0.00846 0.00000 0.00846 2.71053 R11 2.03515 0.00214 0.00229 0.00000 0.00229 2.03744 R12 2.79062 0.00371 0.00309 0.00000 0.00309 2.79372 R13 2.05078 0.00233 0.00305 0.00000 0.00305 2.05382 R14 2.06443 0.00238 0.00285 0.00000 0.00285 2.06727 R15 2.06017 0.00237 0.00287 0.00000 0.00287 2.06304 R16 2.66841 0.00274 0.01452 0.00000 0.01452 2.68293 R17 1.82111 0.00323 0.00653 0.00000 0.00653 1.82764 R18 2.67887 0.00634 0.02154 0.00000 0.02154 2.70042 R19 1.81277 0.00515 0.00437 0.00000 0.00437 1.81714 A1 1.89331 -0.00013 0.00104 0.00000 0.00104 1.89435 A2 1.89664 -0.00016 0.00009 0.00000 0.00009 1.89673 A3 1.91770 -0.00031 -0.00188 0.00000 -0.00188 1.91581 A4 1.90342 -0.00045 0.00027 0.00000 0.00027 1.90369 A5 1.92733 0.00048 0.00185 0.00000 0.00185 1.92919 A6 1.92484 0.00054 -0.00135 0.00000 -0.00135 1.92349 A7 1.92753 -0.00068 0.00232 0.00000 0.00233 1.92985 A8 1.94549 0.00193 0.00515 0.00000 0.00516 1.95064 A9 1.82622 0.00113 -0.00241 0.00000 -0.00242 1.82381 A10 1.89062 0.00028 0.00159 0.00000 0.00159 1.89222 A11 1.89526 -0.00037 -0.00076 0.00000 -0.00076 1.89450 A12 1.97795 -0.00234 -0.00603 0.00000 -0.00603 1.97192 A13 1.85857 -0.00013 0.00464 0.00000 0.00464 1.86321 A14 2.02426 -0.00296 -0.00409 0.00000 -0.00409 2.02017 A15 1.94782 0.00383 0.00415 0.00000 0.00415 1.95197 A16 1.89191 0.00189 0.01062 0.00000 0.01062 1.90254 A17 1.74287 -0.00211 -0.01187 0.00000 -0.01187 1.73099 A18 1.97174 -0.00041 -0.00348 0.00000 -0.00348 1.96825 A19 2.07886 -0.00055 -0.00212 0.00000 -0.00210 2.07676 A20 2.09815 0.00059 0.00188 0.00000 0.00191 2.10006 A21 2.10615 -0.00003 0.00010 0.00000 0.00012 2.10628 A22 1.94782 0.00014 -0.00206 0.00000 -0.00206 1.94576 A23 1.93879 0.00059 0.00143 0.00000 0.00143 1.94022 A24 1.93975 0.00052 0.00183 0.00000 0.00183 1.94158 A25 1.88274 -0.00042 -0.00053 0.00000 -0.00053 1.88221 A26 1.90016 -0.00039 -0.00082 0.00000 -0.00082 1.89934 A27 1.85101 -0.00050 0.00017 0.00000 0.00017 1.85118 A28 1.93425 -0.01366 -0.02595 0.00000 -0.02595 1.90829 A29 1.79917 -0.00541 -0.03263 0.00000 -0.03263 1.76654 A30 1.91924 0.00656 -0.00850 0.00000 -0.00850 1.91073 A31 1.77164 -0.00255 -0.02234 0.00000 -0.02234 1.74930 D1 -0.99598 -0.00042 0.00025 0.00000 0.00025 -0.99573 D2 1.10664 0.00075 0.00732 0.00000 0.00731 1.11395 D3 -3.03236 -0.00028 0.00135 0.00000 0.00135 -3.03101 D4 -3.08380 -0.00037 -0.00101 0.00000 -0.00100 -3.08481 D5 -0.98119 0.00080 0.00606 0.00000 0.00606 -0.97513 D6 1.16300 -0.00023 0.00010 0.00000 0.00010 1.16310 D7 1.09439 -0.00047 -0.00167 0.00000 -0.00166 1.09273 D8 -3.08618 0.00070 0.00540 0.00000 0.00540 -3.08078 D9 -0.94199 -0.00033 -0.00056 0.00000 -0.00056 -0.94255 D10 -0.67111 -0.00055 -0.02444 0.00000 -0.02443 -0.69555 D11 -2.77758 -0.00100 -0.03891 0.00000 -0.03891 -2.81649 D12 1.21409 -0.00137 -0.03403 0.00000 -0.03403 1.18006 D13 1.45304 0.00001 -0.01716 0.00000 -0.01716 1.43588 D14 -0.65343 -0.00044 -0.03163 0.00000 -0.03163 -0.68506 D15 -2.94494 -0.00082 -0.02676 0.00000 -0.02676 -2.97170 D16 -2.72584 -0.00176 -0.02086 0.00000 -0.02086 -2.74670 D17 1.45088 -0.00221 -0.03533 0.00000 -0.03533 1.41555 D18 -0.84063 -0.00258 -0.03045 0.00000 -0.03046 -0.87109 D19 2.94208 -0.00183 0.02017 0.00000 0.02017 2.96225 D20 0.88355 -0.00146 0.01910 0.00000 0.01910 0.90265 D21 -1.21813 -0.00005 0.02147 0.00000 0.02147 -1.19666 D22 0.11092 -0.00119 -0.02499 0.00000 -0.02500 0.08592 D23 -3.03772 -0.00092 -0.00384 0.00000 -0.00384 -3.04156 D24 -1.97753 -0.00049 -0.03630 0.00000 -0.03630 -2.01383 D25 1.15702 -0.00022 -0.01515 0.00000 -0.01515 1.14188 D26 2.39114 0.00116 -0.02632 0.00000 -0.02633 2.36482 D27 -0.75749 0.00143 -0.00517 0.00000 -0.00517 -0.76267 D28 1.30004 -0.00002 0.02696 0.00000 0.02696 1.32700 D29 -3.02401 0.00012 0.02769 0.00000 0.02770 -2.99631 D30 -1.01798 0.00099 0.03214 0.00000 0.03214 -0.98584 D31 -2.80883 -0.00017 -0.01006 0.00000 -0.01006 -2.81889 D32 1.37251 -0.00013 -0.00896 0.00000 -0.00896 1.36354 D33 -0.68404 -0.00021 -0.01127 0.00000 -0.01126 -0.69531 D34 0.32561 0.00010 0.01145 0.00000 0.01145 0.33706 D35 -1.77624 0.00015 0.01255 0.00000 0.01255 -1.76370 D36 2.45039 0.00006 0.01025 0.00000 0.01024 2.46064 D37 1.68856 -0.00678 -0.20091 0.00000 -0.20091 1.48764 D38 -1.71742 -0.00054 0.03031 0.00000 0.03031 -1.68711 Item Value Threshold Converged? Maximum Force 0.013662 0.000450 NO RMS Force 0.002598 0.000300 NO Maximum Displacement 0.361826 0.001800 NO RMS Displacement 0.059923 0.001200 NO Predicted change in Energy=-1.171263D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.934348 -2.420046 -0.336742 2 6 0 2.124441 -1.415748 0.034731 3 1 0 2.051772 -1.428903 1.120090 4 1 0 3.131239 -1.124376 -0.250072 5 6 0 1.115918 -0.453386 -0.553017 6 1 0 1.148775 -0.482146 -1.644456 7 6 0 -0.315664 -0.782259 -0.101601 8 1 0 -0.406676 -1.877241 -0.109727 9 6 0 -1.398210 -0.202854 -0.925778 10 1 0 -1.140249 0.336704 -1.822872 11 6 0 -2.810208 -0.348132 -0.512574 12 1 0 -3.488295 -0.170572 -1.343168 13 1 0 -3.063409 0.357981 0.283686 14 1 0 -3.003250 -1.343051 -0.106728 15 8 0 1.552726 0.826165 -0.121817 16 8 0 0.819056 1.829320 -0.808169 17 1 0 0.030043 1.898249 -0.253126 18 8 0 -0.499885 -0.547766 1.301411 19 8 0 -0.613918 0.856755 1.538801 20 1 0 0.291997 1.061984 1.787501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.087539 0.000000 3 H 1.765931 1.087869 0.000000 4 H 1.766018 1.086118 1.770686 0.000000 5 C 2.141111 1.512847 2.150986 2.145582 0.000000 6 H 2.466313 2.154810 3.058507 2.507375 1.092312 7 C 2.792883 2.524680 2.741429 3.467020 1.536672 8 H 2.413829 2.576897 2.785216 3.619854 2.131235 9 C 4.045844 3.847436 4.194181 4.671369 2.553930 10 H 4.388781 4.144873 4.686938 4.780592 2.706854 11 C 5.180208 5.078396 5.241423 5.997687 3.927745 12 H 5.956349 5.912011 6.192203 6.776639 4.680075 13 H 5.751516 5.488340 5.482482 6.391865 4.338797 14 H 5.058922 5.130156 5.202470 6.140058 4.237714 15 O 3.275624 2.318952 2.622348 2.512521 1.419150 16 O 4.418510 3.597912 3.981681 3.792358 2.316026 17 H 4.720281 3.930896 4.128323 4.330553 2.607537 18 O 3.480584 3.040552 2.705593 3.990568 2.461428 19 O 4.555079 3.863302 3.536305 4.599037 3.014051 20 H 4.397074 3.545308 3.121980 4.122277 2.907442 6 7 8 9 10 6 H 0.000000 7 C 2.148267 0.000000 8 H 2.592511 1.098788 0.000000 9 C 2.661134 1.478812 2.110130 0.000000 10 H 2.437617 2.212418 2.893881 1.078167 0.000000 11 C 4.119789 2.565173 2.877051 1.478371 2.230392 12 H 4.657282 3.461392 3.732354 2.131598 2.449647 13 H 4.708082 2.999782 3.494169 2.133126 2.852470 14 H 4.510551 2.745474 2.650955 2.132380 3.039326 15 O 2.047751 2.465424 3.338833 3.226959 3.222619 16 O 2.480114 2.933798 3.965959 3.009956 2.663907 17 H 2.975507 2.706954 3.803369 2.628118 2.504417 18 O 3.376465 1.434352 1.941006 2.426175 3.309606 19 O 3.877224 2.337999 3.199270 2.795002 3.442139 20 H 3.859629 2.709094 3.567445 3.437805 3.951221 11 12 13 14 15 11 C 0.000000 12 H 1.086837 0.000000 13 H 1.093954 1.762540 0.000000 14 H 1.091714 1.771654 1.746296 0.000000 15 O 4.535070 5.281769 4.657503 5.046052 0.000000 16 O 4.242669 4.779024 4.293079 5.016570 1.419743 17 H 3.630506 4.224561 3.497147 4.441658 1.866862 18 O 2.944145 4.008325 2.903067 2.980297 2.850697 19 O 3.237837 4.197999 2.797159 3.640854 2.730006 20 H 4.111259 5.060721 3.743772 4.497882 2.300119 16 17 18 19 20 16 O 0.000000 17 H 0.967143 0.000000 18 O 3.440998 2.946251 0.000000 19 O 2.916773 2.170345 1.428998 0.000000 20 H 2.757553 2.220838 1.858670 0.961588 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 1.917879 -2.375499 -0.596039 2 6 0 2.114674 -1.419663 -0.116050 3 1 0 2.037251 -1.551082 0.961073 4 1 0 3.125057 -1.107584 -0.363811 5 6 0 1.116668 -0.389949 -0.598106 6 1 0 1.153961 -0.299177 -1.686002 7 6 0 -0.319504 -0.753875 -0.190274 8 1 0 -0.419529 -1.840535 -0.318722 9 6 0 -1.393683 -0.078235 -0.949572 10 1 0 -1.127429 0.554148 -1.781224 11 6 0 -2.808591 -0.255662 -0.559524 12 1 0 -3.481623 0.017760 -1.367907 13 1 0 -3.059354 0.361084 0.308507 14 1 0 -3.011587 -1.287358 -0.265868 15 8 0 1.562189 0.830781 -0.027741 16 8 0 0.839783 1.909463 -0.602412 17 1 0 0.048996 1.923985 -0.045806 18 8 0 -0.507788 -0.672999 1.229365 19 8 0 -0.611222 0.697973 1.618947 20 1 0 0.295285 0.866825 1.891686 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0937339 1.2496904 1.1557825 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 520.3972699012 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 520.3849617100 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 Lowest energy guess from the checkpoint file: "23-hp-ss-avtz-16ooh-15-p417.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999834 0.017458 -0.001033 0.005051 Ang= 2.09 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999191 -0.037802 0.002059 -0.013578 Ang= -4.61 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) = -497.837090323 A.U. after 9 cycles NFock= 9 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 0.000008855 -0.001121089 -0.000184099 2 6 0.000741596 -0.000428260 -0.000143809 3 1 0.000126312 -0.000223801 0.001153753 4 1 0.001292886 0.000051419 -0.000128997 5 6 0.001016002 -0.001049625 0.000097709 6 1 0.000114240 -0.000121889 -0.001210758 7 6 -0.000304216 -0.001122727 0.001627352 8 1 0.000027839 -0.001117348 -0.000953114 9 6 -0.000357039 0.000828398 -0.000935525 10 1 0.000178189 0.000277117 -0.001261462 11 6 -0.000372265 0.000126753 -0.000213700 12 1 -0.001027323 0.000186412 -0.000768414 13 1 -0.000599807 0.000693531 0.000982441 14 1 -0.000460650 -0.001076633 0.000529467 15 8 0.000575861 0.001285254 -0.000457966 16 8 0.001505597 0.000682308 -0.000170503 17 1 -0.002391356 0.000804111 0.000393810 18 8 -0.001030245 0.000105600 0.000027506 19 8 -0.001753825 -0.000849005 0.000297127 20 1 0.002709350 0.002069474 0.001319182 ------------------------------------------------------------------- Cartesian Forces: Max 0.002709350 RMS 0.000943869 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003334754 RMS 0.001102597 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 5 4 6 ITU= 0 -1 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00288 0.00407 0.00612 0.00855 0.00879 Eigenvalues --- 0.00883 0.01163 0.01667 0.03742 0.04028 Eigenvalues --- 0.04723 0.04971 0.05654 0.05664 0.05748 Eigenvalues --- 0.07157 0.07319 0.07430 0.08584 0.14560 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16005 0.16032 0.16620 0.17376 0.19672 Eigenvalues --- 0.21125 0.21869 0.21989 0.24754 0.28181 Eigenvalues --- 0.29957 0.32233 0.33048 0.33235 0.33405 Eigenvalues --- 0.33600 0.33769 0.33978 0.34176 0.34224 Eigenvalues --- 0.34314 0.34960 0.35584 0.36860 0.38360 Eigenvalues --- 0.38722 0.42983 0.51098 0.52839 RFO step: Lambda=-3.99853811D-04 EMin= 2.88029809D-03 Quartic linear search produced a step of -0.00030. Iteration 1 RMS(Cart)= 0.01908828 RMS(Int)= 0.00017241 Iteration 2 RMS(Cart)= 0.00022443 RMS(Int)= 0.00000569 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000569 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05515 0.00110 0.00000 0.00242 0.00242 2.05758 R2 2.05577 0.00115 0.00000 0.00266 0.00266 2.05843 R3 2.05247 0.00125 0.00000 0.00287 0.00287 2.05534 R4 2.85887 0.00281 0.00000 0.00837 0.00837 2.86724 R5 2.06417 0.00122 0.00000 0.00303 0.00303 2.06720 R6 2.90389 0.00295 0.00000 0.00999 0.00999 2.91388 R7 2.68180 0.00233 0.00000 0.00484 0.00484 2.68664 R8 2.07641 0.00112 0.00000 0.00272 0.00272 2.07913 R9 2.79455 0.00326 0.00000 0.00909 0.00909 2.80364 R10 2.71053 0.00183 0.00000 0.00260 0.00261 2.71314 R11 2.03744 0.00123 0.00000 0.00282 0.00282 2.04026 R12 2.79372 0.00250 0.00000 0.00638 0.00638 2.80010 R13 2.05382 0.00126 0.00000 0.00287 0.00287 2.05669 R14 2.06727 0.00130 0.00000 0.00311 0.00311 2.07038 R15 2.06304 0.00126 0.00000 0.00295 0.00295 2.06599 R16 2.68293 0.00140 0.00000 0.00023 0.00023 2.68316 R17 1.82764 0.00223 0.00000 0.00290 0.00290 1.83053 R18 2.70042 0.00140 0.00000 0.00003 0.00003 2.70045 R19 1.81714 0.00333 0.00000 0.00483 0.00483 1.82197 A1 1.89435 -0.00031 0.00000 -0.00235 -0.00235 1.89200 A2 1.89673 -0.00033 0.00000 -0.00160 -0.00160 1.89513 A3 1.91581 0.00028 0.00000 0.00183 0.00183 1.91764 A4 1.90369 -0.00034 0.00000 -0.00190 -0.00191 1.90178 A5 1.92919 0.00026 0.00000 0.00113 0.00113 1.93032 A6 1.92349 0.00042 0.00000 0.00274 0.00274 1.92623 A7 1.92985 -0.00038 0.00000 -0.00212 -0.00211 1.92774 A8 1.95064 0.00072 0.00000 0.00405 0.00405 1.95469 A9 1.82381 0.00038 0.00000 0.00292 0.00291 1.82672 A10 1.89222 -0.00002 0.00000 -0.00219 -0.00219 1.89003 A11 1.89450 0.00004 0.00000 -0.00145 -0.00145 1.89305 A12 1.97192 -0.00076 0.00000 -0.00125 -0.00126 1.97066 A13 1.86321 -0.00019 0.00000 -0.00458 -0.00458 1.85863 A14 2.02017 0.00032 0.00000 0.00218 0.00218 2.02235 A15 1.95197 -0.00021 0.00000 0.00079 0.00078 1.95275 A16 1.90254 -0.00030 0.00000 -0.00587 -0.00588 1.89666 A17 1.73099 0.00031 0.00000 0.00649 0.00649 1.73749 A18 1.96825 0.00004 0.00000 0.00080 0.00080 1.96905 A19 2.07676 -0.00007 0.00000 0.00039 0.00036 2.07712 A20 2.10006 0.00033 0.00000 0.00098 0.00095 2.10101 A21 2.10628 -0.00026 0.00000 -0.00120 -0.00122 2.10505 A22 1.94576 0.00031 0.00000 0.00223 0.00223 1.94799 A23 1.94022 0.00035 0.00000 0.00170 0.00169 1.94191 A24 1.94158 0.00021 0.00000 0.00081 0.00081 1.94239 A25 1.88221 -0.00033 0.00000 -0.00164 -0.00165 1.88056 A26 1.89934 -0.00027 0.00000 -0.00134 -0.00134 1.89800 A27 1.85118 -0.00032 0.00000 -0.00208 -0.00208 1.84910 A28 1.90829 0.00198 0.00000 0.01191 0.01191 1.92020 A29 1.76654 0.00220 0.00000 0.01570 0.01569 1.78224 A30 1.91073 0.00319 0.00000 0.01107 0.01106 1.92180 A31 1.74930 0.00267 0.00000 0.01941 0.01941 1.76871 D1 -0.99573 -0.00007 0.00000 -0.00177 -0.00177 -0.99750 D2 1.11395 0.00012 0.00000 -0.00328 -0.00328 1.11067 D3 -3.03101 -0.00014 0.00000 -0.00066 -0.00066 -3.03167 D4 -3.08481 -0.00003 0.00000 -0.00073 -0.00073 -3.08554 D5 -0.97513 0.00017 0.00000 -0.00224 -0.00224 -0.97737 D6 1.16310 -0.00010 0.00000 0.00037 0.00038 1.16348 D7 1.09273 -0.00004 0.00000 -0.00088 -0.00088 1.09185 D8 -3.08078 0.00016 0.00000 -0.00239 -0.00239 -3.08317 D9 -0.94255 -0.00011 0.00000 0.00023 0.00023 -0.94232 D10 -0.69555 -0.00016 0.00000 -0.02702 -0.02702 -0.72257 D11 -2.81649 0.00017 0.00000 -0.01745 -0.01745 -2.83394 D12 1.18006 0.00001 0.00000 -0.02147 -0.02148 1.15858 D13 1.43588 -0.00018 0.00000 -0.02856 -0.02856 1.40731 D14 -0.68506 0.00014 0.00000 -0.01899 -0.01900 -0.70406 D15 -2.97170 -0.00002 0.00000 -0.02301 -0.02302 -2.99472 D16 -2.74670 -0.00064 0.00000 -0.03268 -0.03268 -2.77938 D17 1.41555 -0.00031 0.00000 -0.02311 -0.02311 1.39243 D18 -0.87109 -0.00047 0.00000 -0.02714 -0.02714 -0.89823 D19 2.96225 -0.00042 0.00000 0.00238 0.00238 2.96463 D20 0.90265 -0.00020 0.00000 0.00400 0.00400 0.90665 D21 -1.19666 0.00029 0.00000 0.00855 0.00855 -1.18811 D22 0.08592 0.00008 0.00000 0.01913 0.01914 0.10506 D23 -3.04156 -0.00003 0.00000 0.00573 0.00573 -3.03583 D24 -2.01383 0.00034 0.00000 0.02807 0.02807 -1.98576 D25 1.14188 0.00023 0.00000 0.01467 0.01466 1.15654 D26 2.36482 0.00012 0.00000 0.02320 0.02320 2.38801 D27 -0.76267 0.00001 0.00000 0.00980 0.00980 -0.75287 D28 1.32700 -0.00011 0.00000 0.00679 0.00679 1.33379 D29 -2.99631 -0.00024 0.00000 0.00513 0.00513 -2.99117 D30 -0.98584 -0.00040 0.00000 0.00219 0.00220 -0.98365 D31 -2.81889 0.00005 0.00000 0.00510 0.00510 -2.81379 D32 1.36354 0.00002 0.00000 0.00452 0.00451 1.36806 D33 -0.69531 0.00006 0.00000 0.00551 0.00550 -0.68980 D34 0.33706 -0.00007 0.00000 -0.00854 -0.00854 0.32852 D35 -1.76370 -0.00010 0.00000 -0.00912 -0.00912 -1.77282 D36 2.46064 -0.00005 0.00000 -0.00813 -0.00813 2.45251 D37 1.48764 -0.00052 -0.00002 -0.03199 -0.03202 1.45563 D38 -1.68711 -0.00051 0.00000 0.02012 0.02012 -1.66699 Item Value Threshold Converged? Maximum Force 0.003335 0.000450 NO RMS Force 0.001103 0.000300 NO Maximum Displacement 0.072229 0.001800 NO RMS Displacement 0.019131 0.001200 NO Predicted change in Energy=-2.021099D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.952190 -2.423305 -0.319340 2 6 0 2.137218 -1.413200 0.042582 3 1 0 2.064776 -1.418654 1.129431 4 1 0 3.145468 -1.121946 -0.243000 5 6 0 1.122092 -0.457068 -0.555293 6 1 0 1.157960 -0.495671 -1.647940 7 6 0 -0.315813 -0.786517 -0.106373 8 1 0 -0.408840 -1.882411 -0.135792 9 6 0 -1.401579 -0.195502 -0.926705 10 1 0 -1.144626 0.337267 -1.829919 11 6 0 -2.816570 -0.335124 -0.509707 12 1 0 -3.498410 -0.154795 -1.338618 13 1 0 -3.067114 0.372022 0.288734 14 1 0 -3.014039 -1.330298 -0.102416 15 8 0 1.551205 0.831837 -0.135957 16 8 0 0.817845 1.835430 -0.822253 17 1 0 0.009857 1.895677 -0.291348 18 8 0 -0.500066 -0.569493 1.300849 19 8 0 -0.618970 0.828719 1.570947 20 1 0 0.287965 1.053708 1.808490 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088822 0.000000 3 H 1.766617 1.089275 0.000000 4 H 1.767279 1.087637 1.771863 0.000000 5 C 2.147283 1.517276 2.156756 2.152589 0.000000 6 H 2.472195 2.158395 3.063984 2.513217 1.093916 7 C 2.805043 2.536194 2.755723 3.480179 1.541958 8 H 2.429139 2.595069 2.816848 3.636331 2.133386 9 C 4.071826 3.865927 4.211818 4.690563 2.564230 10 H 4.415074 4.164241 4.705451 4.801304 2.719127 11 C 5.209396 5.099734 5.261971 6.019644 3.940812 12 H 5.991169 5.937305 6.215918 6.802711 4.696169 13 H 5.777285 5.507512 5.499962 6.411775 4.353070 14 H 5.089711 5.153965 5.226817 6.164634 4.251495 15 O 3.284869 2.327118 2.632427 2.523965 1.421709 16 O 4.435818 3.611411 3.994117 3.807813 2.327957 17 H 4.735719 3.947890 4.150432 4.352061 2.615748 18 O 3.474938 3.041438 2.707189 3.997323 2.467651 19 O 4.556282 3.867645 3.528188 4.611561 3.034047 20 H 4.403058 3.553000 3.119415 4.136110 2.926718 6 7 8 9 10 6 H 0.000000 7 C 2.152447 0.000000 8 H 2.581569 1.100228 0.000000 9 C 2.676102 1.483622 2.111098 0.000000 10 H 2.455363 2.218206 2.887632 1.079659 0.000000 11 C 4.137419 2.572979 2.886359 1.481750 2.233935 12 H 4.679066 3.470796 3.738568 2.137295 2.454343 13 H 4.728092 3.011309 3.511284 2.138548 2.861094 14 H 4.526680 2.752479 2.663270 2.137112 3.042983 15 O 2.050124 2.470971 3.347972 3.224847 3.222051 16 O 2.496291 2.944872 3.974711 3.010222 2.666679 17 H 2.979433 2.708217 3.804399 2.601703 2.475616 18 O 3.383764 1.435731 1.948336 2.431994 3.322557 19 O 3.908033 2.348254 3.210505 2.810654 3.476166 20 H 3.886434 2.723541 3.589786 3.449112 3.975377 11 12 13 14 15 11 C 0.000000 12 H 1.088356 0.000000 13 H 1.095599 1.764037 0.000000 14 H 1.093275 1.773307 1.747487 0.000000 15 O 4.536402 5.283790 4.660543 5.051476 0.000000 16 O 4.244757 4.780971 4.297530 5.022284 1.419866 17 H 3.607332 4.196325 3.482208 4.425671 1.879269 18 O 2.949446 4.016071 2.915573 2.977926 2.869817 19 O 3.242391 4.209993 2.801080 3.632886 2.761013 20 H 4.115948 5.069655 3.745785 4.498698 2.329351 16 17 18 19 20 16 O 0.000000 17 H 0.968676 0.000000 18 O 3.468156 2.978619 0.000000 19 O 2.967375 2.236508 1.429016 0.000000 20 H 2.795115 2.279380 1.874426 0.964146 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 1.944947 -2.339020 -0.696092 2 6 0 2.132268 -1.401721 -0.174639 3 1 0 2.051950 -1.582138 0.896583 4 1 0 3.143960 -1.074204 -0.403038 5 6 0 1.126152 -0.355565 -0.616696 6 1 0 1.169725 -0.217471 -1.700986 7 6 0 -0.316544 -0.744581 -0.235999 8 1 0 -0.414687 -1.820773 -0.442590 9 6 0 -1.393467 -0.022409 -0.956997 10 1 0 -1.127406 0.647648 -1.760675 11 6 0 -2.812096 -0.219075 -0.577003 12 1 0 -3.487044 0.096780 -1.370224 13 1 0 -3.064958 0.351373 0.323545 14 1 0 -3.017343 -1.265753 -0.337023 15 8 0 1.558491 0.846147 0.007987 16 8 0 0.835000 1.951733 -0.511876 17 1 0 0.023501 1.930298 0.016653 18 8 0 -0.509901 -0.756498 1.186602 19 8 0 -0.623948 0.580449 1.678183 20 1 0 0.282331 0.758719 1.954689 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0750957 1.2401073 1.1489664 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 518.6719805342 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 518.6596512503 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.88D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-15-p417.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999607 -0.027930 0.001134 -0.001988 Ang= -3.21 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) = -497.837216645 A.U. after 11 cycles NFock= 11 Conv=0.59D-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 -0.000186396 -0.000154889 -0.000151069 2 6 -0.000248421 0.000658943 0.000214638 3 1 0.000011110 -0.000030167 0.000192809 4 1 0.000130600 0.000154637 -0.000132553 5 6 -0.000742404 -0.000165973 -0.000646574 6 1 -0.000065546 -0.000168145 -0.000326094 7 6 0.000391099 0.000231359 0.000690314 8 1 0.000127700 -0.000124081 0.000056293 9 6 0.000026314 0.000760485 0.000122308 10 1 0.000052609 -0.000301226 -0.000448606 11 6 0.000121802 0.000062898 0.000153754 12 1 -0.000074896 0.000049790 -0.000228398 13 1 -0.000040457 0.000071102 0.000176890 14 1 -0.000075576 -0.000216440 0.000075478 15 8 -0.000009376 0.000583419 0.001454306 16 8 0.000321241 -0.000402244 -0.000913816 17 1 -0.000186548 -0.000300788 0.000914643 18 8 0.000257772 -0.000251924 0.000283259 19 8 -0.000762368 0.000044801 -0.001477918 20 1 0.000951745 -0.000501558 -0.000009665 ------------------------------------------------------------------- Cartesian Forces: Max 0.001477918 RMS 0.000453026 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003643979 RMS 0.000587684 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 Update second derivatives using D2CorX and points 1 3 2 5 4 6 7 DE= -1.26D-04 DEPred=-2.02D-04 R= 6.25D-01 TightC=F SS= 1.41D+00 RLast= 1.05D-01 DXNew= 2.1213D-01 3.1471D-01 Trust test= 6.25D-01 RLast= 1.05D-01 DXMaxT set to 2.12D-01 ITU= 1 0 -1 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00310 0.00407 0.00568 0.00768 0.00879 Eigenvalues --- 0.00883 0.01071 0.01895 0.03772 0.04069 Eigenvalues --- 0.04903 0.05049 0.05621 0.05637 0.05731 Eigenvalues --- 0.07136 0.07306 0.07408 0.08573 0.15612 Eigenvalues --- 0.15989 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16012 0.16024 0.16838 0.17279 0.19527 Eigenvalues --- 0.21187 0.21975 0.22693 0.27000 0.28612 Eigenvalues --- 0.29729 0.32188 0.33045 0.33246 0.33406 Eigenvalues --- 0.33638 0.33788 0.34068 0.34171 0.34219 Eigenvalues --- 0.34321 0.34923 0.35355 0.37495 0.38571 Eigenvalues --- 0.41840 0.44613 0.50383 0.52101 RFO step: Lambda=-1.39338051D-04 EMin= 3.09952493D-03 Quartic linear search produced a step of -0.26806. Iteration 1 RMS(Cart)= 0.02715626 RMS(Int)= 0.00025143 Iteration 2 RMS(Cart)= 0.00034363 RMS(Int)= 0.00000565 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000565 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05758 0.00023 -0.00065 0.00211 0.00146 2.05904 R2 2.05843 0.00019 -0.00071 0.00218 0.00147 2.05990 R3 2.05534 0.00020 -0.00077 0.00232 0.00155 2.05688 R4 2.86724 -0.00054 -0.00224 0.00387 0.00163 2.86886 R5 2.06720 0.00033 -0.00081 0.00261 0.00180 2.06900 R6 2.91388 -0.00105 -0.00268 0.00328 0.00061 2.91448 R7 2.68664 0.00036 -0.00130 0.00317 0.00187 2.68851 R8 2.07913 0.00011 -0.00073 0.00202 0.00129 2.08042 R9 2.80364 0.00025 -0.00244 0.00581 0.00337 2.80701 R10 2.71314 -0.00135 -0.00070 -0.00031 -0.00101 2.71213 R11 2.04026 0.00024 -0.00076 0.00233 0.00157 2.04183 R12 2.80010 0.00012 -0.00171 0.00432 0.00260 2.80270 R13 2.05669 0.00023 -0.00077 0.00240 0.00163 2.05832 R14 2.07038 0.00018 -0.00083 0.00246 0.00163 2.07201 R15 2.06599 0.00024 -0.00079 0.00248 0.00169 2.06768 R16 2.68316 -0.00057 -0.00006 -0.00043 -0.00049 2.68267 R17 1.83053 0.00064 -0.00078 0.00296 0.00218 1.83271 R18 2.70045 -0.00074 -0.00001 -0.00021 -0.00022 2.70023 R19 1.82197 0.00078 -0.00130 0.00424 0.00294 1.82491 A1 1.89200 0.00006 0.00063 -0.00103 -0.00040 1.89160 A2 1.89513 0.00017 0.00043 -0.00046 -0.00003 1.89510 A3 1.91764 -0.00024 -0.00049 -0.00025 -0.00074 1.91690 A4 1.90178 0.00005 0.00051 -0.00071 -0.00020 1.90159 A5 1.93032 0.00013 -0.00030 0.00147 0.00117 1.93149 A6 1.92623 -0.00017 -0.00073 0.00091 0.00018 1.92641 A7 1.92774 -0.00009 0.00057 0.00087 0.00143 1.92917 A8 1.95469 0.00061 -0.00109 0.00397 0.00287 1.95757 A9 1.82672 -0.00028 -0.00078 -0.00063 -0.00141 1.82531 A10 1.89003 -0.00009 0.00059 -0.00005 0.00053 1.89056 A11 1.89305 0.00055 0.00039 0.00320 0.00359 1.89664 A12 1.97066 -0.00069 0.00034 -0.00727 -0.00693 1.96373 A13 1.85863 0.00046 0.00123 0.00275 0.00399 1.86262 A14 2.02235 -0.00014 -0.00058 -0.00212 -0.00273 2.01962 A15 1.95275 -0.00084 -0.00021 -0.00464 -0.00486 1.94788 A16 1.89666 -0.00004 0.00158 0.00058 0.00216 1.89882 A17 1.73749 0.00027 -0.00174 0.00673 0.00500 1.74249 A18 1.96905 0.00040 -0.00021 -0.00136 -0.00160 1.96745 A19 2.07712 0.00002 -0.00010 -0.00006 -0.00017 2.07695 A20 2.10101 -0.00011 -0.00026 0.00038 0.00011 2.10113 A21 2.10505 0.00009 0.00033 -0.00031 0.00001 2.10507 A22 1.94799 -0.00014 -0.00060 0.00057 -0.00002 1.94796 A23 1.94191 0.00004 -0.00045 0.00140 0.00095 1.94286 A24 1.94239 0.00006 -0.00022 0.00085 0.00064 1.94302 A25 1.88056 0.00006 0.00044 -0.00077 -0.00032 1.88024 A26 1.89800 0.00002 0.00036 -0.00089 -0.00053 1.89748 A27 1.84910 -0.00004 0.00056 -0.00136 -0.00080 1.84830 A28 1.92020 -0.00122 -0.00319 -0.00025 -0.00345 1.91675 A29 1.78224 -0.00129 -0.00421 0.00058 -0.00363 1.77861 A30 1.92180 -0.00364 -0.00297 -0.00326 -0.00622 1.91557 A31 1.76871 -0.00134 -0.00520 0.00382 -0.00138 1.76733 D1 -0.99750 0.00008 0.00047 -0.00145 -0.00098 -0.99848 D2 1.11067 0.00031 0.00088 0.00176 0.00264 1.11331 D3 -3.03167 -0.00036 0.00018 -0.00526 -0.00509 -3.03676 D4 -3.08554 0.00008 0.00020 -0.00094 -0.00074 -3.08628 D5 -0.97737 0.00031 0.00060 0.00227 0.00287 -0.97450 D6 1.16348 -0.00037 -0.00010 -0.00475 -0.00485 1.15862 D7 1.09185 0.00003 0.00024 -0.00161 -0.00138 1.09047 D8 -3.08317 0.00026 0.00064 0.00159 0.00224 -3.08093 D9 -0.94232 -0.00041 -0.00006 -0.00542 -0.00549 -0.94781 D10 -0.72257 -0.00003 0.00724 0.00580 0.01304 -0.70952 D11 -2.83394 -0.00023 0.00468 0.00436 0.00905 -2.82489 D12 1.15858 0.00015 0.00576 0.01302 0.01877 1.17735 D13 1.40731 0.00018 0.00766 0.00940 0.01706 1.42437 D14 -0.70406 -0.00002 0.00509 0.00796 0.01306 -0.69100 D15 -2.99472 0.00036 0.00617 0.01662 0.02278 -2.97194 D16 -2.77938 0.00037 0.00876 0.00881 0.01757 -2.76181 D17 1.39243 0.00017 0.00620 0.00737 0.01358 1.40601 D18 -0.89823 0.00056 0.00728 0.01603 0.02330 -0.87493 D19 2.96463 0.00032 -0.00064 0.02181 0.02116 2.98579 D20 0.90665 0.00031 -0.00107 0.01962 0.01854 0.92519 D21 -1.18811 0.00049 -0.00229 0.02209 0.01981 -1.16830 D22 0.10506 0.00069 -0.00513 0.03040 0.02527 0.13033 D23 -3.03583 0.00057 -0.00154 0.01631 0.01478 -3.02105 D24 -1.98576 0.00022 -0.00752 0.02782 0.02029 -1.96547 D25 1.15654 0.00010 -0.00393 0.01373 0.00980 1.16634 D26 2.38801 -0.00029 -0.00622 0.02011 0.01389 2.40191 D27 -0.75287 -0.00041 -0.00263 0.00602 0.00340 -0.74947 D28 1.33379 -0.00071 -0.00182 -0.03119 -0.03300 1.30079 D29 -2.99117 -0.00035 -0.00138 -0.02629 -0.02767 -3.01885 D30 -0.98365 -0.00009 -0.00059 -0.02249 -0.02308 -1.00673 D31 -2.81379 0.00005 -0.00137 0.00437 0.00300 -2.81079 D32 1.36806 0.00004 -0.00121 0.00399 0.00278 1.37084 D33 -0.68980 0.00002 -0.00148 0.00423 0.00276 -0.68704 D34 0.32852 -0.00007 0.00229 -0.00995 -0.00766 0.32086 D35 -1.77282 -0.00008 0.00244 -0.01033 -0.00789 -1.78070 D36 2.45251 -0.00010 0.00218 -0.01008 -0.00791 2.44460 D37 1.45563 0.00041 0.00858 -0.03131 -0.02273 1.43290 D38 -1.66699 0.00018 -0.00539 0.02062 0.01523 -1.65176 Item Value Threshold Converged? Maximum Force 0.003644 0.000450 NO RMS Force 0.000588 0.000300 NO Maximum Displacement 0.092817 0.001800 NO RMS Displacement 0.027110 0.001200 NO Predicted change in Energy=-8.959082D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.959234 -2.421860 -0.328790 2 6 0 2.140198 -1.413025 0.040972 3 1 0 2.067315 -1.427310 1.128490 4 1 0 3.148285 -1.115575 -0.241906 5 6 0 1.120985 -0.456700 -0.551803 6 1 0 1.157806 -0.485856 -1.645664 7 6 0 -0.317400 -0.789895 -0.106097 8 1 0 -0.409234 -1.886780 -0.126469 9 6 0 -1.401293 -0.203430 -0.935356 10 1 0 -1.141989 0.306523 -1.851963 11 6 0 -2.818244 -0.328394 -0.515472 12 1 0 -3.499794 -0.158658 -1.347983 13 1 0 -3.065971 0.393837 0.271447 14 1 0 -3.021822 -1.316018 -0.090783 15 8 0 1.541890 0.830579 -0.116113 16 8 0 0.784500 1.833619 -0.776075 17 1 0 -0.024843 1.856936 -0.242231 18 8 0 -0.503751 -0.554253 1.297306 19 8 0 -0.585718 0.850732 1.544405 20 1 0 0.330395 1.056203 1.770457 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089596 0.000000 3 H 1.767619 1.090051 0.000000 4 H 1.768550 1.088455 1.773037 0.000000 5 C 2.148081 1.518136 2.158938 2.154089 0.000000 6 H 2.474784 2.160898 3.067487 2.515768 1.094869 7 C 2.809976 2.539628 2.759958 3.483602 1.542279 8 H 2.436572 2.598477 2.814130 3.641980 2.137196 9 C 4.072161 3.867622 4.217652 4.691646 2.563814 10 H 4.402467 4.160866 4.710511 4.798031 2.719187 11 C 5.219363 5.106095 5.270570 6.024447 3.941485 12 H 5.996818 5.942402 6.223753 6.807059 4.698332 13 H 5.791469 5.515620 5.513775 6.415515 4.351063 14 H 5.107881 5.164612 5.234341 6.175211 4.256032 15 O 3.285995 2.327317 2.631191 2.526627 1.422699 16 O 4.437248 3.611950 3.988313 3.817141 2.325743 17 H 4.717218 3.931953 4.128229 4.347938 2.600320 18 O 3.492626 3.050628 2.720498 4.002702 2.463430 19 O 4.549231 3.849095 3.521512 4.582582 3.002716 20 H 4.376857 3.516190 3.097878 4.087387 2.882152 6 7 8 9 10 6 H 0.000000 7 C 2.153820 0.000000 8 H 2.593484 1.100911 0.000000 9 C 2.670823 1.485407 2.114745 0.000000 10 H 2.441205 2.220389 2.885280 1.080491 0.000000 11 C 4.136557 2.575808 2.895379 1.483128 2.235880 12 H 4.678558 3.473956 3.745673 2.139152 2.455531 13 H 4.721172 3.016356 3.523890 2.141087 2.866740 14 H 4.536090 2.755165 2.674446 2.139455 3.044366 15 O 2.054276 2.466373 3.345300 3.225315 3.238984 16 O 2.505097 2.923334 3.960854 2.992095 2.683453 17 H 2.976065 2.666428 3.765179 2.572965 2.498607 18 O 3.380315 1.435199 1.952357 2.431756 3.326587 19 O 3.873357 2.342608 3.212000 2.815250 3.484382 20 H 3.838286 2.710936 3.578622 3.450629 3.981440 11 12 13 14 15 11 C 0.000000 12 H 1.089218 0.000000 13 H 1.096461 1.765222 0.000000 14 H 1.094169 1.774399 1.748360 0.000000 15 O 4.529180 5.283433 4.644709 5.043410 0.000000 16 O 4.209748 4.759351 4.242217 4.987778 1.419606 17 H 3.557164 4.166604 3.413647 4.367203 1.877223 18 O 2.948568 4.016258 2.918258 2.974518 2.846078 19 O 3.258466 4.228075 2.825036 3.647361 2.698971 20 H 4.129952 5.086345 3.771082 4.508770 2.253391 16 17 18 19 20 16 O 0.000000 17 H 0.969829 0.000000 18 O 3.414738 2.900580 0.000000 19 O 2.868483 2.125817 1.428902 0.000000 20 H 2.701002 2.195058 1.874365 0.965703 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 1.965067 -2.366925 -0.568171 2 6 0 2.146579 -1.395850 -0.108513 3 1 0 2.080942 -1.510094 0.973546 4 1 0 3.152204 -1.071182 -0.369367 5 6 0 1.121654 -0.391680 -0.604405 6 1 0 1.151270 -0.320201 -1.696537 7 6 0 -0.313111 -0.767961 -0.181927 8 1 0 -0.403011 -1.858568 -0.302336 9 6 0 -1.403587 -0.110539 -0.946841 10 1 0 -1.151333 0.482052 -1.814404 11 6 0 -2.817482 -0.277043 -0.531095 12 1 0 -3.504860 -0.033291 -1.340101 13 1 0 -3.061341 0.369277 0.320392 14 1 0 -3.016375 -1.299988 -0.197581 15 8 0 1.543015 0.851206 -0.055077 16 8 0 0.779373 1.908713 -0.615266 17 1 0 -0.026451 1.880910 -0.076338 18 8 0 -0.490587 -0.662616 1.238355 19 8 0 -0.573560 0.713543 1.613936 20 1 0 0.343645 0.899671 1.851998 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0946551 1.2502655 1.1559159 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 520.0837403065 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 520.0714588608 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.85D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-15-p417.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999379 0.034454 -0.005980 -0.004337 Ang= 4.04 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) = -497.837177633 A.U. after 12 cycles NFock= 12 Conv=0.79D-08 -V/T= 2.0058 = 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 -0.000018394 0.000270316 -0.000003983 2 6 -0.000466080 0.000310186 -0.000031963 3 1 -0.000062827 0.000083065 -0.000314703 4 1 -0.000384422 0.000034685 -0.000002272 5 6 -0.000122170 -0.000388179 -0.000297287 6 1 0.000188412 0.000105010 0.000371519 7 6 0.000092124 0.000196685 0.000105771 8 1 0.000118176 0.000459657 0.000289714 9 6 -0.000207772 0.000155622 0.000199161 10 1 -0.000070470 -0.000499459 0.000158114 11 6 0.000185258 0.000074003 0.000168675 12 1 0.000330656 -0.000008257 0.000191401 13 1 0.000156354 -0.000262024 -0.000228439 14 1 0.000115521 0.000270016 -0.000162839 15 8 0.000284885 -0.000020073 -0.000174890 16 8 0.000880215 0.000275936 -0.001521432 17 1 0.000067605 0.000005077 0.000648382 18 8 0.000368490 -0.000398608 -0.000067971 19 8 -0.001190674 0.000073995 0.000829816 20 1 -0.000264888 -0.000737654 -0.000156774 ------------------------------------------------------------------- Cartesian Forces: Max 0.001521432 RMS 0.000388682 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002669414 RMS 0.000755128 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 5 4 6 7 8 DE= 3.90D-05 DEPred=-8.96D-05 R=-4.35D-01 Trust test=-4.35D-01 RLast= 9.54D-02 DXMaxT set to 1.06D-01 ITU= -1 1 0 -1 0 -1 1 0 Eigenvalues --- 0.00280 0.00407 0.00604 0.00655 0.00879 Eigenvalues --- 0.00883 0.01641 0.01881 0.03834 0.04242 Eigenvalues --- 0.05007 0.05337 0.05628 0.05732 0.06052 Eigenvalues --- 0.07132 0.07300 0.07833 0.08563 0.15883 Eigenvalues --- 0.15990 0.15998 0.16000 0.16000 0.16000 Eigenvalues --- 0.16011 0.16495 0.16938 0.18063 0.20278 Eigenvalues --- 0.21237 0.21971 0.24156 0.27448 0.28696 Eigenvalues --- 0.30950 0.32936 0.33118 0.33363 0.33574 Eigenvalues --- 0.33656 0.33773 0.34028 0.34195 0.34236 Eigenvalues --- 0.34332 0.35229 0.35312 0.37297 0.38331 Eigenvalues --- 0.41425 0.45448 0.49695 0.51975 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 RFO step: Lambda=-9.34781786D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.39034 0.60966 Iteration 1 RMS(Cart)= 0.01984769 RMS(Int)= 0.00020540 Iteration 2 RMS(Cart)= 0.00023231 RMS(Int)= 0.00000243 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000243 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05904 -0.00025 -0.00089 0.00061 -0.00029 2.05875 R2 2.05990 -0.00031 -0.00089 0.00058 -0.00032 2.05958 R3 2.05688 -0.00035 -0.00094 0.00058 -0.00036 2.05652 R4 2.86886 -0.00120 -0.00099 -0.00066 -0.00166 2.86721 R5 2.06900 -0.00037 -0.00110 0.00082 -0.00028 2.06873 R6 2.91448 0.00087 -0.00037 0.00034 -0.00003 2.91446 R7 2.68851 0.00028 -0.00114 0.00115 0.00001 2.68852 R8 2.08042 -0.00047 -0.00079 0.00029 -0.00049 2.07993 R9 2.80701 -0.00065 -0.00206 0.00146 -0.00060 2.80642 R10 2.71213 0.00056 0.00061 -0.00125 -0.00063 2.71150 R11 2.04183 -0.00038 -0.00096 0.00061 -0.00035 2.04149 R12 2.80270 -0.00078 -0.00159 0.00074 -0.00085 2.80185 R13 2.05832 -0.00035 -0.00099 0.00062 -0.00037 2.05796 R14 2.07201 -0.00038 -0.00099 0.00059 -0.00041 2.07160 R15 2.06768 -0.00033 -0.00103 0.00069 -0.00034 2.06734 R16 2.68267 0.00010 0.00030 -0.00130 -0.00100 2.68166 R17 1.83271 0.00030 -0.00133 0.00126 -0.00006 1.83265 R18 2.70023 -0.00045 0.00013 -0.00186 -0.00173 2.69850 R19 1.82491 -0.00045 -0.00179 0.00147 -0.00033 1.82459 A1 1.89160 0.00012 0.00024 0.00010 0.00034 1.89194 A2 1.89510 0.00013 0.00002 0.00031 0.00033 1.89543 A3 1.91690 -0.00009 0.00045 -0.00084 -0.00038 1.91651 A4 1.90159 0.00015 0.00012 0.00024 0.00036 1.90194 A5 1.93149 -0.00010 -0.00071 0.00063 -0.00008 1.93140 A6 1.92641 -0.00020 -0.00011 -0.00042 -0.00053 1.92588 A7 1.92917 0.00055 -0.00087 0.00021 -0.00066 1.92851 A8 1.95757 -0.00166 -0.00175 -0.00015 -0.00189 1.95568 A9 1.82531 -0.00061 0.00086 -0.00194 -0.00108 1.82423 A10 1.89056 0.00011 -0.00032 0.00066 0.00033 1.89089 A11 1.89664 -0.00092 -0.00219 0.00114 -0.00105 1.89559 A12 1.96373 0.00252 0.00422 0.00006 0.00428 1.96801 A13 1.86262 -0.00072 -0.00243 0.00018 -0.00225 1.86037 A14 2.01962 -0.00057 0.00166 -0.00128 0.00039 2.02001 A15 1.94788 0.00233 0.00297 0.00065 0.00362 1.95151 A16 1.89882 0.00057 -0.00132 0.00085 -0.00047 1.89835 A17 1.74249 -0.00100 -0.00305 -0.00006 -0.00311 1.73938 A18 1.96745 -0.00074 0.00098 -0.00011 0.00088 1.96833 A19 2.07695 0.00001 0.00010 -0.00005 0.00006 2.07701 A20 2.10113 -0.00014 -0.00007 -0.00032 -0.00038 2.10074 A21 2.10507 0.00013 -0.00001 0.00028 0.00027 2.10534 A22 1.94796 -0.00018 0.00001 -0.00043 -0.00041 1.94755 A23 1.94286 -0.00003 -0.00058 0.00050 -0.00008 1.94278 A24 1.94302 -0.00005 -0.00039 0.00026 -0.00013 1.94290 A25 1.88024 0.00012 0.00020 0.00013 0.00032 1.88056 A26 1.89748 0.00011 0.00032 -0.00011 0.00022 1.89769 A27 1.84830 0.00006 0.00049 -0.00036 0.00013 1.84843 A28 1.91675 0.00072 0.00210 -0.00176 0.00035 1.91710 A29 1.77861 -0.00074 0.00221 -0.00394 -0.00173 1.77688 A30 1.91557 0.00267 0.00379 -0.00299 0.00080 1.91638 A31 1.76733 -0.00121 0.00084 -0.00381 -0.00297 1.76436 D1 -0.99848 -0.00016 0.00060 -0.00065 -0.00005 -0.99853 D2 1.11331 -0.00075 -0.00161 0.00024 -0.00137 1.11193 D3 -3.03676 0.00099 0.00310 -0.00102 0.00208 -3.03467 D4 -3.08628 -0.00019 0.00045 -0.00063 -0.00017 -3.08646 D5 -0.97450 -0.00079 -0.00175 0.00026 -0.00150 -0.97600 D6 1.15862 0.00095 0.00296 -0.00100 0.00196 1.16058 D7 1.09047 -0.00018 0.00084 -0.00106 -0.00022 1.09025 D8 -3.08093 -0.00077 -0.00136 -0.00018 -0.00154 -3.08247 D9 -0.94781 0.00097 0.00335 -0.00143 0.00191 -0.94589 D10 -0.70952 -0.00011 -0.00795 -0.01237 -0.02032 -0.72985 D11 -2.82489 0.00006 -0.00552 -0.01277 -0.01829 -2.84318 D12 1.17735 -0.00060 -0.01144 -0.01205 -0.02349 1.15386 D13 1.42437 -0.00041 -0.01040 -0.01175 -0.02215 1.40222 D14 -0.69100 -0.00024 -0.00796 -0.01215 -0.02012 -0.71111 D15 -2.97194 -0.00091 -0.01389 -0.01143 -0.02532 -2.99725 D16 -2.76181 0.00009 -0.01071 -0.00984 -0.02055 -2.78236 D17 1.40601 0.00026 -0.00828 -0.01024 -0.01852 1.38749 D18 -0.87493 -0.00040 -0.01420 -0.00952 -0.02372 -0.89865 D19 2.98579 -0.00047 -0.01290 -0.00090 -0.01379 2.97200 D20 0.92519 -0.00036 -0.01130 -0.00067 -0.01197 0.91322 D21 -1.16830 -0.00147 -0.01208 -0.00230 -0.01438 -1.18268 D22 0.13033 -0.00086 -0.01541 0.02162 0.00621 0.13654 D23 -3.02105 -0.00092 -0.00901 0.01051 0.00150 -3.01955 D24 -1.96547 0.00002 -0.01237 0.02160 0.00923 -1.95624 D25 1.16634 -0.00004 -0.00597 0.01049 0.00452 1.17086 D26 2.40191 0.00128 -0.00847 0.02124 0.01277 2.41468 D27 -0.74947 0.00122 -0.00207 0.01013 0.00806 -0.74141 D28 1.30079 0.00118 0.02012 -0.00363 0.01649 1.31728 D29 -3.01885 0.00069 0.01687 -0.00322 0.01365 -3.00520 D30 -1.00673 0.00051 0.01407 -0.00232 0.01175 -0.99497 D31 -2.81079 0.00000 -0.00183 0.00269 0.00086 -2.80993 D32 1.37084 0.00000 -0.00169 0.00248 0.00079 1.37162 D33 -0.68704 -0.00002 -0.00168 0.00244 0.00075 -0.68629 D34 0.32086 -0.00006 0.00467 -0.00860 -0.00393 0.31693 D35 -1.78070 -0.00006 0.00481 -0.00881 -0.00400 -1.78470 D36 2.44460 -0.00008 0.00482 -0.00885 -0.00403 2.44057 D37 1.43290 0.00074 0.01385 0.02851 0.04237 1.47527 D38 -1.65176 -0.00006 -0.00928 0.00849 -0.00080 -1.65256 Item Value Threshold Converged? Maximum Force 0.002669 0.000450 NO RMS Force 0.000755 0.000300 NO Maximum Displacement 0.074780 0.001800 NO RMS Displacement 0.019957 0.001200 NO Predicted change in Energy=-1.112896D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.961653 -2.418415 -0.313210 2 6 0 2.140001 -1.406189 0.048007 3 1 0 2.064523 -1.410614 1.135265 4 1 0 3.147775 -1.108990 -0.235503 5 6 0 1.120915 -0.457879 -0.555524 6 1 0 1.161017 -0.497315 -1.648802 7 6 0 -0.317059 -0.793347 -0.110249 8 1 0 -0.408585 -1.889688 -0.143245 9 6 0 -1.401885 -0.198387 -0.931635 10 1 0 -1.144619 0.314529 -1.846947 11 6 0 -2.817324 -0.324362 -0.508556 12 1 0 -3.500637 -0.147623 -1.337904 13 1 0 -3.061528 0.392348 0.284189 14 1 0 -3.020897 -1.314652 -0.090591 15 8 0 1.540989 0.833760 -0.132101 16 8 0 0.797074 1.830318 -0.815647 17 1 0 -0.001784 1.891376 -0.269203 18 8 0 -0.503555 -0.578404 1.296112 19 8 0 -0.604789 0.820888 1.562348 20 1 0 0.309264 1.033319 1.789570 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089444 0.000000 3 H 1.767577 1.089884 0.000000 4 H 1.768479 1.088262 1.772969 0.000000 5 C 2.146919 1.517260 2.157978 2.152794 0.000000 6 H 2.472943 2.159542 3.066181 2.513715 1.094723 7 C 2.806167 2.537275 2.757582 3.481436 1.542264 8 H 2.434435 2.601085 2.824954 3.642211 2.135280 9 C 4.077299 3.868261 4.213972 4.691823 2.563847 10 H 4.412512 4.164187 4.708323 4.800813 2.719748 11 C 5.221288 5.104428 5.264459 6.022674 3.940781 12 H 6.003592 5.943193 6.219544 6.807415 4.697565 13 H 5.787022 5.508759 5.500128 6.409333 4.349808 14 H 5.108196 5.163571 5.231963 6.173801 4.254977 15 O 3.284266 2.325645 2.630119 2.523238 1.422702 16 O 4.434008 3.608924 3.989503 3.808135 2.325593 17 H 4.736172 3.944844 4.140688 4.350063 2.619433 18 O 3.471716 3.038319 2.704343 3.994945 2.466168 19 O 4.538439 3.845383 3.505315 4.586768 3.016402 20 H 4.366526 3.512241 3.079263 4.092378 2.895153 6 7 8 9 10 6 H 0.000000 7 C 2.153948 0.000000 8 H 2.582452 1.100650 0.000000 9 C 2.678087 1.485093 2.113931 0.000000 10 H 2.452409 2.219992 2.881479 1.080308 0.000000 11 C 4.142134 2.574863 2.895811 1.482678 2.235490 12 H 4.685079 3.472645 3.744701 2.138316 2.454289 13 H 4.728408 3.015553 3.525407 2.140470 2.867462 14 H 4.537011 2.753704 2.675372 2.138832 3.042933 15 O 2.053416 2.469878 3.349348 3.219486 3.228434 16 O 2.498895 2.936409 3.967894 2.994080 2.670462 17 H 2.993533 2.707840 3.804970 2.601193 2.506350 18 O 3.383769 1.434863 1.949419 2.431927 3.329732 19 O 3.894511 2.342247 3.208546 2.809668 3.488712 20 H 3.858850 2.708929 3.577017 3.442395 3.981794 11 12 13 14 15 11 C 0.000000 12 H 1.089023 0.000000 13 H 1.096245 1.765098 0.000000 14 H 1.093989 1.774231 1.748130 0.000000 15 O 4.525246 5.275895 4.642338 5.042639 0.000000 16 O 4.219102 4.759761 4.262183 4.999345 1.419074 17 H 3.590828 4.188271 3.451863 4.407444 1.875499 18 O 2.945317 4.013243 2.917117 2.966820 2.866036 19 O 3.239684 4.211343 2.802303 3.623578 2.734171 20 H 4.110989 5.068635 3.746899 4.487532 2.291242 16 17 18 19 20 16 O 0.000000 17 H 0.969795 0.000000 18 O 3.457326 2.966782 0.000000 19 O 2.939223 2.205479 1.427987 0.000000 20 H 2.767728 2.252012 1.871317 0.965531 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 1.963332 -2.321093 -0.711743 2 6 0 2.142349 -1.383851 -0.185988 3 1 0 2.064965 -1.570009 0.885088 4 1 0 3.150999 -1.044979 -0.414255 5 6 0 1.125540 -0.346341 -0.623882 6 1 0 1.167504 -0.202365 -1.708284 7 6 0 -0.313641 -0.749337 -0.243182 8 1 0 -0.406518 -1.824559 -0.459286 9 6 0 -1.396262 -0.023643 -0.955081 10 1 0 -1.136737 0.634784 -1.771282 11 6 0 -2.812600 -0.216420 -0.561179 12 1 0 -3.494234 0.097654 -1.350295 13 1 0 -3.057268 0.357930 0.339938 14 1 0 -3.018177 -1.262363 -0.315104 15 8 0 1.546534 0.855589 0.010317 16 8 0 0.805097 1.953625 -0.497976 17 1 0 0.005364 1.923641 0.049775 18 8 0 -0.502319 -0.772436 1.179034 19 8 0 -0.602219 0.562743 1.675487 20 1 0 0.311707 0.732737 1.936427 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0850900 1.2458553 1.1529954 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 519.3595314550 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 519.3472080678 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.87D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-15-p417.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999265 -0.038147 0.003466 0.001735 Ang= -4.39 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) = -497.837277170 A.U. after 11 cycles NFock= 11 Conv=0.57D-08 -V/T= 2.0058 = 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 0.000003144 0.000148168 0.000050172 2 6 -0.000149057 0.000089048 0.000012466 3 1 -0.000014950 0.000003495 -0.000238397 4 1 -0.000244100 0.000005001 -0.000010102 5 6 -0.000437612 -0.000245937 -0.000081739 6 1 -0.000011916 0.000078876 0.000283773 7 6 0.000095336 0.000198252 -0.000052901 8 1 0.000197752 0.000117501 -0.000020333 9 6 -0.000077029 0.000191588 0.000249889 10 1 -0.000024800 -0.000484154 0.000104417 11 6 0.000075279 0.000083138 0.000123851 12 1 0.000198632 -0.000003965 0.000115805 13 1 0.000101876 -0.000193553 -0.000149623 14 1 0.000053544 0.000158512 -0.000115427 15 8 0.000512418 -0.000284132 0.000230926 16 8 -0.000382597 0.000384360 -0.000009105 17 1 0.000244696 -0.000220605 -0.000156603 18 8 0.000117949 -0.000565509 -0.000433068 19 8 0.000250156 0.000748255 0.000152008 20 1 -0.000508720 -0.000208340 -0.000056010 ------------------------------------------------------------------- Cartesian Forces: Max 0.000748255 RMS 0.000240176 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000566605 RMS 0.000191259 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 5 4 6 7 8 9 DE= -9.95D-05 DEPred=-1.11D-04 R= 8.94D-01 TightC=F SS= 1.41D+00 RLast= 8.73D-02 DXNew= 1.7838D-01 2.6180D-01 Trust test= 8.94D-01 RLast= 8.73D-02 DXMaxT set to 1.78D-01 ITU= 1 -1 1 0 -1 0 -1 1 0 Eigenvalues --- 0.00377 0.00412 0.00563 0.00644 0.00879 Eigenvalues --- 0.00884 0.01741 0.02051 0.03909 0.04234 Eigenvalues --- 0.05036 0.05385 0.05631 0.05735 0.06092 Eigenvalues --- 0.07134 0.07302 0.07795 0.08559 0.15946 Eigenvalues --- 0.15984 0.15999 0.16000 0.16000 0.16007 Eigenvalues --- 0.16063 0.16494 0.17115 0.17963 0.20349 Eigenvalues --- 0.21503 0.22007 0.25332 0.27744 0.30118 Eigenvalues --- 0.30989 0.33044 0.33226 0.33430 0.33607 Eigenvalues --- 0.33767 0.34008 0.34165 0.34217 0.34314 Eigenvalues --- 0.34865 0.35199 0.36476 0.37936 0.38341 Eigenvalues --- 0.41373 0.46011 0.51316 0.53243 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 RFO step: Lambda=-7.84749054D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.74984 0.07574 0.17443 Iteration 1 RMS(Cart)= 0.01443892 RMS(Int)= 0.00015778 Iteration 2 RMS(Cart)= 0.00016648 RMS(Int)= 0.00000491 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000491 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05875 -0.00015 -0.00018 0.00024 0.00006 2.05881 R2 2.05958 -0.00024 -0.00018 0.00007 -0.00010 2.05948 R3 2.05652 -0.00022 -0.00018 0.00010 -0.00007 2.05644 R4 2.86721 -0.00050 0.00013 -0.00152 -0.00139 2.86581 R5 2.06873 -0.00029 -0.00025 0.00022 -0.00003 2.06870 R6 2.91446 -0.00048 -0.00010 -0.00043 -0.00053 2.91392 R7 2.68852 0.00002 -0.00033 0.00126 0.00093 2.68945 R8 2.07993 -0.00013 -0.00010 0.00002 -0.00008 2.07985 R9 2.80642 -0.00052 -0.00044 0.00069 0.00025 2.80667 R10 2.71150 -0.00032 0.00033 -0.00186 -0.00153 2.70997 R11 2.04149 -0.00032 -0.00019 -0.00006 -0.00025 2.04124 R12 2.80185 -0.00042 -0.00024 -0.00004 -0.00028 2.80157 R13 2.05796 -0.00021 -0.00019 0.00015 -0.00004 2.05792 R14 2.07160 -0.00026 -0.00018 0.00003 -0.00015 2.07145 R15 2.06734 -0.00020 -0.00021 0.00025 0.00004 2.06738 R16 2.68166 0.00027 0.00034 -0.00122 -0.00089 2.68078 R17 1.83265 -0.00031 -0.00036 0.00067 0.00031 1.83296 R18 2.69850 0.00057 0.00047 -0.00138 -0.00091 2.69760 R19 1.82459 -0.00054 -0.00043 0.00073 0.00030 1.82488 A1 1.89194 0.00001 -0.00002 0.00004 0.00002 1.89197 A2 1.89543 0.00006 -0.00008 0.00041 0.00033 1.89576 A3 1.91651 0.00000 0.00023 -0.00065 -0.00042 1.91609 A4 1.90194 0.00008 -0.00005 0.00049 0.00043 1.90238 A5 1.93140 -0.00001 -0.00018 0.00056 0.00038 1.93178 A6 1.92588 -0.00013 0.00010 -0.00083 -0.00072 1.92516 A7 1.92851 0.00007 -0.00008 -0.00022 -0.00031 1.92820 A8 1.95568 -0.00016 -0.00003 -0.00089 -0.00092 1.95476 A9 1.82423 -0.00014 0.00052 -0.00209 -0.00157 1.82266 A10 1.89089 -0.00001 -0.00018 0.00059 0.00042 1.89131 A11 1.89559 -0.00002 -0.00036 0.00105 0.00069 1.89628 A12 1.96801 0.00027 0.00014 0.00154 0.00167 1.96968 A13 1.86037 -0.00019 -0.00013 -0.00186 -0.00199 1.85838 A14 2.02001 0.00006 0.00038 -0.00056 -0.00018 2.01983 A15 1.95151 0.00028 -0.00006 0.00223 0.00217 1.95368 A16 1.89835 0.00007 -0.00026 0.00004 -0.00022 1.89813 A17 1.73938 0.00001 -0.00010 0.00028 0.00018 1.73956 A18 1.96833 -0.00025 0.00006 -0.00022 -0.00016 1.96816 A19 2.07701 -0.00008 0.00002 -0.00044 -0.00045 2.07656 A20 2.10074 -0.00002 0.00008 -0.00042 -0.00037 2.10038 A21 2.10534 0.00010 -0.00007 0.00063 0.00053 2.10587 A22 1.94755 -0.00011 0.00011 -0.00074 -0.00063 1.94692 A23 1.94278 -0.00002 -0.00015 0.00048 0.00034 1.94311 A24 1.94290 -0.00001 -0.00008 0.00015 0.00007 1.94297 A25 1.88056 0.00007 -0.00002 0.00041 0.00038 1.88094 A26 1.89769 0.00005 0.00004 0.00002 0.00006 1.89775 A27 1.84843 0.00003 0.00011 -0.00029 -0.00019 1.84824 A28 1.91710 -0.00017 0.00051 -0.00099 -0.00047 1.91663 A29 1.77688 -0.00027 0.00107 -0.00302 -0.00195 1.77493 A30 1.91638 0.00009 0.00088 -0.00099 -0.00010 1.91627 A31 1.76436 -0.00014 0.00098 -0.00250 -0.00152 1.76284 D1 -0.99853 0.00001 0.00018 -0.00107 -0.00089 -0.99942 D2 1.11193 -0.00007 -0.00012 -0.00108 -0.00119 1.11074 D3 -3.03467 0.00008 0.00037 -0.00106 -0.00069 -3.03536 D4 -3.08646 0.00000 0.00017 -0.00106 -0.00089 -3.08734 D5 -0.97600 -0.00008 -0.00013 -0.00106 -0.00119 -0.97719 D6 1.16058 0.00007 0.00036 -0.00104 -0.00068 1.15990 D7 1.09025 -0.00001 0.00030 -0.00149 -0.00120 1.08905 D8 -3.08247 -0.00008 0.00000 -0.00150 -0.00150 -3.08398 D9 -0.94589 0.00006 0.00048 -0.00148 -0.00100 -0.94689 D10 -0.72985 0.00005 0.00281 0.00746 0.01027 -0.71958 D11 -2.84318 0.00005 0.00300 0.00915 0.01214 -2.83104 D12 1.15386 0.00009 0.00260 0.00781 0.01041 1.16427 D13 1.40222 0.00002 0.00257 0.00701 0.00958 1.41180 D14 -0.71111 0.00003 0.00275 0.00870 0.01145 -0.69966 D15 -2.99725 0.00006 0.00236 0.00736 0.00972 -2.98754 D16 -2.78236 0.00015 0.00208 0.00970 0.01178 -2.77058 D17 1.38749 0.00016 0.00226 0.01139 0.01365 1.40114 D18 -0.89865 0.00019 0.00187 0.01005 0.01192 -0.88673 D19 2.97200 0.00007 -0.00024 -0.00280 -0.00304 2.96896 D20 0.91322 0.00008 -0.00024 -0.00195 -0.00219 0.91102 D21 -1.18268 -0.00006 0.00014 -0.00439 -0.00425 -1.18693 D22 0.13654 0.00002 -0.00596 0.03317 0.02720 0.16374 D23 -3.01955 -0.00005 -0.00295 0.01531 0.01236 -3.00719 D24 -1.95624 0.00017 -0.00585 0.03592 0.03007 -1.92617 D25 1.17086 0.00010 -0.00284 0.01806 0.01522 1.18608 D26 2.41468 0.00024 -0.00562 0.03568 0.03006 2.44474 D27 -0.74141 0.00017 -0.00261 0.01782 0.01522 -0.72620 D28 1.31728 0.00020 0.00163 0.00473 0.00636 1.32364 D29 -3.00520 0.00009 0.00141 0.00354 0.00495 -3.00024 D30 -0.99497 0.00008 0.00109 0.00365 0.00473 -0.99024 D31 -2.80993 0.00001 -0.00074 0.00313 0.00239 -2.80754 D32 1.37162 0.00000 -0.00068 0.00279 0.00211 1.37373 D33 -0.68629 -0.00001 -0.00067 0.00274 0.00208 -0.68421 D34 0.31693 -0.00006 0.00232 -0.01503 -0.01271 0.30421 D35 -1.78470 -0.00007 0.00238 -0.01537 -0.01300 -1.79770 D36 2.44057 -0.00008 0.00239 -0.01542 -0.01303 2.42754 D37 1.47527 -0.00025 -0.00663 -0.00681 -0.01345 1.46182 D38 -1.65256 -0.00015 -0.00246 -0.03236 -0.03482 -1.68738 Item Value Threshold Converged? Maximum Force 0.000567 0.000450 NO RMS Force 0.000191 0.000300 YES Maximum Displacement 0.063743 0.001800 NO RMS Displacement 0.014470 0.001200 NO Predicted change in Energy=-2.266955D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.959701 -2.417397 -0.325655 2 6 0 2.140537 -1.407398 0.040617 3 1 0 2.067412 -1.417515 1.127943 4 1 0 3.147848 -1.109777 -0.243946 5 6 0 1.122163 -0.455054 -0.555872 6 1 0 1.161012 -0.488555 -1.649377 7 6 0 -0.314866 -0.792797 -0.110242 8 1 0 -0.401288 -1.889604 -0.140019 9 6 0 -1.400763 -0.205634 -0.936050 10 1 0 -1.146088 0.280798 -1.866269 11 6 0 -2.814713 -0.320537 -0.505433 12 1 0 -3.500269 -0.155577 -1.335328 13 1 0 -3.054038 0.409567 0.276390 14 1 0 -3.019525 -1.303275 -0.070529 15 8 0 1.546214 0.833255 -0.124685 16 8 0 0.806346 1.835261 -0.803670 17 1 0 0.002071 1.885584 -0.263829 18 8 0 -0.505627 -0.574182 1.294155 19 8 0 -0.620410 0.824695 1.554433 20 1 0 0.284833 1.038816 1.813738 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089474 0.000000 3 H 1.767572 1.089829 0.000000 4 H 1.768683 1.088223 1.773168 0.000000 5 C 2.145987 1.516524 2.157558 2.151595 0.000000 6 H 2.471958 2.158662 3.065621 2.511707 1.094708 7 C 2.803460 2.535646 2.756560 3.479762 1.541983 8 H 2.426375 2.593459 2.815151 3.635285 2.133488 9 C 4.069053 3.865090 4.213900 4.688960 2.563572 10 H 4.393140 4.157899 4.709156 4.796199 2.720953 11 C 5.217679 5.102347 5.263689 6.020251 3.939497 12 H 5.995544 5.939611 6.217657 6.804343 4.697246 13 H 5.787207 5.508227 5.503873 6.406446 4.345214 14 H 5.108723 5.162310 5.227457 6.172845 4.255423 15 O 3.283001 2.324021 2.628058 2.520879 1.423194 16 O 4.432136 3.606623 3.987727 3.803837 2.325229 17 H 4.727767 3.938205 4.136801 4.343789 2.611222 18 O 3.478371 3.044305 2.712815 4.000062 2.467081 19 O 4.550040 3.859626 3.526157 4.601752 3.021209 20 H 4.396316 3.545640 3.111505 4.128846 2.923665 6 7 8 9 10 6 H 0.000000 7 C 2.154000 0.000000 8 H 2.584934 1.100609 0.000000 9 C 2.674242 1.485224 2.113851 0.000000 10 H 2.441651 2.219722 2.871465 1.080177 0.000000 11 C 4.140439 2.574576 2.901744 1.482528 2.235573 12 H 4.683700 3.471840 3.746905 2.137722 2.452445 13 H 4.720366 3.016326 3.535062 2.140515 2.871905 14 H 4.542403 2.752698 2.683985 2.138769 3.040351 15 O 2.054325 2.471412 3.347680 3.228356 3.253739 16 O 2.498226 2.940178 3.971578 3.009004 2.712466 17 H 2.983191 2.701437 3.798693 2.606342 2.541932 18 O 3.383696 1.434055 1.948865 2.431236 3.336084 19 O 3.893904 2.341107 3.207273 2.805893 3.503336 20 H 3.885063 2.723260 3.586582 3.457054 4.020519 11 12 13 14 15 11 C 0.000000 12 H 1.089002 0.000000 13 H 1.096164 1.765261 0.000000 14 H 1.094013 1.774273 1.747962 0.000000 15 O 4.527019 5.283034 4.637100 5.041198 0.000000 16 O 4.224746 4.774204 4.254609 5.002519 1.418606 17 H 3.586031 4.192950 3.436607 4.397298 1.873803 18 O 2.938491 4.007155 2.915134 2.951885 2.864269 19 O 3.220182 4.195860 2.779977 3.595068 2.741126 20 H 4.102875 5.066576 3.729270 4.467061 2.321813 16 17 18 19 20 16 O 0.000000 17 H 0.969958 0.000000 18 O 3.453630 2.955591 0.000000 19 O 2.935562 2.195232 1.427508 0.000000 20 H 2.785161 2.261250 1.869909 0.965687 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 1.962213 -2.336887 -0.661465 2 6 0 2.142638 -1.389936 -0.153839 3 1 0 2.064610 -1.555202 0.920557 4 1 0 3.151583 -1.056574 -0.388635 5 6 0 1.128126 -0.360234 -0.612449 6 1 0 1.171852 -0.237191 -1.699341 7 6 0 -0.311307 -0.755526 -0.225812 8 1 0 -0.398939 -1.836657 -0.412404 9 6 0 -1.392757 -0.054360 -0.963864 10 1 0 -1.133305 0.559543 -1.813918 11 6 0 -2.808770 -0.226997 -0.560140 12 1 0 -3.490383 0.056142 -1.360865 13 1 0 -3.050713 0.384326 0.316970 14 1 0 -3.016741 -1.261418 -0.271029 15 8 0 1.551813 0.852442 0.000241 16 8 0 0.816235 1.942568 -0.531729 17 1 0 0.009602 1.916719 0.006318 18 8 0 -0.508114 -0.739503 1.194583 19 8 0 -0.622351 0.608031 1.651618 20 1 0 0.281979 0.781216 1.942731 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0885184 1.2447234 1.1517010 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 519.3038880919 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 519.2915725311 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.87D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-15-p417.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999928 0.011828 0.002094 0.000403 Ang= 1.38 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) = -497.837288661 A.U. after 11 cycles NFock= 11 Conv=0.81D-08 -V/T= 2.0058 = 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 0.000097995 0.000103988 0.000077448 2 6 0.000059458 -0.000286442 -0.000039407 3 1 -0.000008981 0.000042101 -0.000190012 4 1 -0.000184598 -0.000061848 0.000060926 5 6 0.000239596 0.000331679 0.000291779 6 1 -0.000030983 0.000160572 0.000296589 7 6 -0.000167745 0.000326510 -0.000363733 8 1 0.000072791 0.000010456 0.000022448 9 6 0.000086422 0.000095524 0.000570094 10 1 0.000113856 -0.000235463 0.000103322 11 6 -0.000090612 0.000138752 -0.000031488 12 1 0.000141404 0.000000075 0.000148195 13 1 0.000086040 -0.000200972 -0.000146552 14 1 0.000058999 0.000148599 -0.000131685 15 8 0.000169310 -0.000908671 0.000041749 16 8 -0.000964690 0.000309391 -0.000004945 17 1 0.000223134 0.000074828 -0.000245737 18 8 0.000019701 -0.001045255 -0.000467977 19 8 0.000830519 0.001105152 0.000399869 20 1 -0.000751615 -0.000108977 -0.000390885 ------------------------------------------------------------------- Cartesian Forces: Max 0.001105152 RMS 0.000354669 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000974647 RMS 0.000277415 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 5 4 6 7 8 9 10 DE= -1.15D-05 DEPred=-2.27D-05 R= 5.07D-01 TightC=F SS= 1.41D+00 RLast= 7.99D-02 DXNew= 3.0000D-01 2.3960D-01 Trust test= 5.07D-01 RLast= 7.99D-02 DXMaxT set to 2.40D-01 ITU= 1 1 -1 1 0 -1 0 -1 1 0 Eigenvalues --- 0.00211 0.00408 0.00630 0.00795 0.00884 Eigenvalues --- 0.00919 0.01736 0.02006 0.04037 0.04650 Eigenvalues --- 0.05082 0.05529 0.05658 0.05742 0.06110 Eigenvalues --- 0.07136 0.07300 0.07940 0.08552 0.15904 Eigenvalues --- 0.15983 0.15999 0.16000 0.16000 0.16040 Eigenvalues --- 0.16078 0.16490 0.17097 0.18363 0.20396 Eigenvalues --- 0.21688 0.22270 0.25224 0.28014 0.30087 Eigenvalues --- 0.32970 0.33115 0.33263 0.33553 0.33742 Eigenvalues --- 0.33974 0.34161 0.34216 0.34314 0.34774 Eigenvalues --- 0.34994 0.35299 0.36496 0.38154 0.40744 Eigenvalues --- 0.43754 0.48719 0.51713 0.60831 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 RFO step: Lambda=-1.04358400D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.73376 0.34060 0.02756 -0.10193 Iteration 1 RMS(Cart)= 0.00845799 RMS(Int)= 0.00002860 Iteration 2 RMS(Cart)= 0.00004092 RMS(Int)= 0.00000310 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000310 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05881 -0.00014 0.00011 -0.00016 -0.00004 2.05876 R2 2.05948 -0.00019 0.00015 -0.00036 -0.00021 2.05927 R3 2.05644 -0.00021 0.00015 -0.00037 -0.00022 2.05622 R4 2.86581 0.00007 0.00041 -0.00059 -0.00018 2.86564 R5 2.06870 -0.00030 0.00017 -0.00056 -0.00039 2.06831 R6 2.91392 -0.00051 0.00020 -0.00093 -0.00073 2.91320 R7 2.68945 -0.00071 -0.00006 -0.00009 -0.00015 2.68930 R8 2.07985 -0.00002 0.00012 -0.00004 0.00007 2.07992 R9 2.80667 -0.00059 0.00023 -0.00071 -0.00047 2.80619 R10 2.70997 -0.00047 0.00026 -0.00142 -0.00116 2.70881 R11 2.04124 -0.00017 0.00020 -0.00043 -0.00023 2.04101 R12 2.80157 -0.00024 0.00028 -0.00052 -0.00025 2.80133 R13 2.05792 -0.00020 0.00015 -0.00034 -0.00019 2.05772 R14 2.07145 -0.00026 0.00018 -0.00054 -0.00036 2.07109 R15 2.06738 -0.00020 0.00013 -0.00029 -0.00015 2.06723 R16 2.68078 0.00078 0.00011 0.00116 0.00127 2.68205 R17 1.83296 -0.00032 0.00014 0.00002 0.00016 1.83311 R18 2.69760 0.00097 0.00009 0.00136 0.00145 2.69905 R19 1.82488 -0.00083 0.00020 -0.00061 -0.00042 1.82447 A1 1.89197 -0.00001 -0.00002 -0.00001 -0.00003 1.89193 A2 1.89576 -0.00006 -0.00007 0.00005 -0.00002 1.89574 A3 1.91609 0.00014 0.00001 0.00048 0.00049 1.91658 A4 1.90238 0.00001 -0.00011 0.00013 0.00002 1.90240 A5 1.93178 -0.00009 0.00001 -0.00019 -0.00017 1.93160 A6 1.92516 0.00001 0.00017 -0.00046 -0.00029 1.92487 A7 1.92820 -0.00007 0.00018 0.00039 0.00057 1.92877 A8 1.95476 0.00022 0.00040 0.00024 0.00063 1.95539 A9 1.82266 0.00042 0.00019 0.00105 0.00125 1.82391 A10 1.89131 0.00002 -0.00003 -0.00012 -0.00015 1.89115 A11 1.89628 0.00000 0.00010 -0.00116 -0.00106 1.89522 A12 1.96968 -0.00060 -0.00083 -0.00040 -0.00124 1.96845 A13 1.85838 0.00013 0.00077 -0.00079 -0.00002 1.85836 A14 2.01983 -0.00018 -0.00020 -0.00099 -0.00119 2.01863 A15 1.95368 -0.00021 -0.00080 0.00062 -0.00019 1.95349 A16 1.89813 0.00011 0.00024 0.00108 0.00132 1.89945 A17 1.73956 0.00006 0.00023 0.00063 0.00086 1.74043 A18 1.96816 0.00014 -0.00005 -0.00029 -0.00035 1.96782 A19 2.07656 -0.00035 0.00011 -0.00158 -0.00149 2.07507 A20 2.10038 0.00034 0.00008 0.00077 0.00084 2.10121 A21 2.10587 0.00001 -0.00012 0.00048 0.00035 2.10622 A22 1.94692 -0.00002 0.00014 -0.00048 -0.00034 1.94657 A23 1.94311 -0.00001 0.00000 0.00030 0.00030 1.94341 A24 1.94297 -0.00005 0.00004 -0.00015 -0.00012 1.94285 A25 1.88094 0.00003 -0.00011 0.00039 0.00028 1.88122 A26 1.89775 0.00002 -0.00005 0.00004 -0.00002 1.89774 A27 1.84824 0.00003 -0.00002 -0.00005 -0.00008 1.84817 A28 1.91663 -0.00058 -0.00020 -0.00073 -0.00093 1.91570 A29 1.77493 0.00022 0.00002 0.00059 0.00061 1.77554 A30 1.91627 -0.00059 -0.00055 0.00000 -0.00054 1.91573 A31 1.76284 0.00008 0.00004 -0.00007 -0.00003 1.76281 D1 -0.99942 0.00002 0.00013 -0.00067 -0.00054 -0.99996 D2 1.11074 0.00015 0.00048 -0.00040 0.00009 1.11083 D3 -3.03536 -0.00018 -0.00018 -0.00008 -0.00026 -3.03562 D4 -3.08734 0.00001 0.00015 -0.00085 -0.00070 -3.08805 D5 -0.97719 0.00014 0.00050 -0.00057 -0.00008 -0.97726 D6 1.15990 -0.00019 -0.00017 -0.00026 -0.00042 1.15948 D7 1.08905 0.00004 0.00016 -0.00059 -0.00043 1.08862 D8 -3.08398 0.00017 0.00051 -0.00031 0.00020 -3.08378 D9 -0.94689 -0.00015 -0.00015 0.00000 -0.00015 -0.94704 D10 -0.71958 0.00010 -0.00292 -0.00328 -0.00619 -0.72577 D11 -2.83104 -0.00003 -0.00367 -0.00344 -0.00711 -2.83815 D12 1.16427 0.00014 -0.00260 -0.00268 -0.00528 1.15899 D13 1.41180 0.00016 -0.00246 -0.00272 -0.00517 1.40663 D14 -0.69966 0.00004 -0.00321 -0.00288 -0.00609 -0.70575 D15 -2.98754 0.00021 -0.00215 -0.00212 -0.00427 -2.99180 D16 -2.77058 -0.00019 -0.00287 -0.00451 -0.00738 -2.77796 D17 1.40114 -0.00032 -0.00363 -0.00467 -0.00830 1.39284 D18 -0.88673 -0.00015 -0.00256 -0.00391 -0.00648 -0.89321 D19 2.96896 0.00017 0.00194 0.00253 0.00447 2.97343 D20 0.91102 0.00004 0.00158 0.00208 0.00366 0.91468 D21 -1.18693 0.00039 0.00208 0.00328 0.00536 -1.18157 D22 0.16374 0.00019 -0.00420 0.02305 0.01885 0.18259 D23 -3.00719 0.00016 -0.00167 0.01037 0.00870 -2.99849 D24 -1.92617 0.00006 -0.00525 0.02393 0.01868 -1.90749 D25 1.18608 0.00003 -0.00272 0.01125 0.00853 1.19461 D26 2.44474 -0.00015 -0.00564 0.02271 0.01707 2.46181 D27 -0.72620 -0.00018 -0.00311 0.01003 0.00693 -0.71927 D28 1.32364 -0.00020 -0.00383 0.00063 -0.00320 1.32043 D29 -3.00024 -0.00009 -0.00312 0.00026 -0.00286 -3.00310 D30 -0.99024 0.00013 -0.00274 0.00174 -0.00100 -0.99124 D31 -2.80754 -0.00002 -0.00027 -0.00025 -0.00051 -2.80805 D32 1.37373 -0.00003 -0.00022 -0.00062 -0.00084 1.37289 D33 -0.68421 -0.00004 -0.00022 -0.00064 -0.00086 -0.68507 D34 0.30421 -0.00004 0.00231 -0.01318 -0.01087 0.29334 D35 -1.79770 -0.00006 0.00236 -0.01355 -0.01120 -1.80890 D36 2.42754 -0.00006 0.00236 -0.01358 -0.01122 2.41632 D37 1.46182 0.00001 0.00441 -0.00148 0.00294 1.46476 D38 -1.68738 0.00033 0.01076 0.00526 0.01602 -1.67136 Item Value Threshold Converged? Maximum Force 0.000975 0.000450 NO RMS Force 0.000277 0.000300 YES Maximum Displacement 0.027212 0.001800 NO RMS Displacement 0.008453 0.001200 NO Predicted change in Energy=-1.186183D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.965929 -2.415549 -0.320808 2 6 0 2.142579 -1.404299 0.043981 3 1 0 2.067724 -1.412813 1.131092 4 1 0 3.149182 -1.103644 -0.239447 5 6 0 1.122226 -0.456099 -0.555482 6 1 0 1.162840 -0.490232 -1.648697 7 6 0 -0.314412 -0.796821 -0.112191 8 1 0 -0.399881 -1.893606 -0.146621 9 6 0 -1.398959 -0.205442 -0.936314 10 1 0 -1.143407 0.269768 -1.871934 11 6 0 -2.812773 -0.312134 -0.503589 12 1 0 -3.498254 -0.144076 -1.332791 13 1 0 -3.047100 0.419511 0.278039 14 1 0 -3.022339 -1.293427 -0.067888 15 8 0 1.539933 0.834793 -0.126094 16 8 0 0.791946 1.831702 -0.805093 17 1 0 -0.010566 1.880054 -0.262304 18 8 0 -0.506140 -0.583126 1.292205 19 8 0 -0.618271 0.815913 1.556949 20 1 0 0.290292 1.030202 1.803358 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089450 0.000000 3 H 1.767443 1.089718 0.000000 4 H 1.768559 1.088106 1.772996 0.000000 5 C 2.146241 1.516430 2.157266 2.151219 0.000000 6 H 2.472870 2.158834 3.065484 2.511536 1.094501 7 C 2.804240 2.535789 2.756768 3.479486 1.541599 8 H 2.428955 2.596122 2.820068 3.637101 2.133167 9 C 4.072578 3.865323 4.213051 4.688067 2.562076 10 H 4.391457 4.155831 4.707505 4.793495 2.719011 11 C 5.224343 5.103741 5.263357 6.020064 3.937973 12 H 6.003415 5.941604 6.217758 6.804746 4.695785 13 H 5.790220 5.505800 5.499685 6.401695 4.341051 14 H 5.119174 5.167318 5.230730 6.176821 4.256322 15 O 3.283917 2.325003 2.628842 2.521918 1.423115 16 O 4.433047 3.607886 3.987894 3.806938 2.324957 17 H 4.728865 3.939139 4.135675 4.345916 2.612811 18 O 3.474293 3.041068 2.709079 3.997283 2.466101 19 O 4.543832 3.852363 3.516125 4.594065 3.018229 20 H 4.380987 3.528905 3.095081 4.110913 2.909525 6 7 8 9 10 6 H 0.000000 7 C 2.153397 0.000000 8 H 2.582206 1.100649 0.000000 9 C 2.674211 1.484974 2.114632 0.000000 10 H 2.438485 2.218454 2.865261 1.080053 0.000000 11 C 4.141073 2.574863 2.906979 1.482398 2.235567 12 H 4.684593 3.471712 3.750702 2.137288 2.450968 13 H 4.718425 3.016508 3.540991 2.140465 2.875561 14 H 4.545305 2.753442 2.691412 2.138513 3.037852 15 O 2.053341 2.470011 3.347754 3.221122 3.250773 16 O 2.498121 2.934838 3.966353 2.994535 2.706174 17 H 2.986172 2.698243 3.795453 2.594460 2.543081 18 O 3.382754 1.433441 1.949069 2.430240 3.338459 19 O 3.892882 2.340784 3.208011 2.805174 3.511592 20 H 3.871659 2.715329 3.581538 3.447636 4.017652 11 12 13 14 15 11 C 0.000000 12 H 1.088900 0.000000 13 H 1.095972 1.765204 0.000000 14 H 1.093933 1.774114 1.747694 0.000000 15 O 4.517077 5.272345 4.623489 5.034583 0.000000 16 O 4.204870 4.752681 4.231516 4.985846 1.419279 17 H 3.565988 4.172172 3.412579 4.379447 1.874878 18 O 2.935791 4.004511 2.913810 2.947141 2.865043 19 O 3.214676 4.191238 2.773437 3.587332 2.736938 20 H 4.093029 5.056426 3.719910 4.458065 2.307070 16 17 18 19 20 16 O 0.000000 17 H 0.970042 0.000000 18 O 3.451822 2.954547 0.000000 19 O 2.932538 2.193487 1.428275 0.000000 20 H 2.774540 2.253825 1.870403 0.965466 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 1.978852 -2.316510 -0.691240 2 6 0 2.151535 -1.374944 -0.171109 3 1 0 2.072949 -1.554680 0.900807 4 1 0 3.158303 -1.031301 -0.399806 5 6 0 1.130725 -0.346326 -0.617709 6 1 0 1.175206 -0.207815 -1.702500 7 6 0 -0.306518 -0.755609 -0.239101 8 1 0 -0.388933 -1.833469 -0.446114 9 6 0 -1.389790 -0.044122 -0.963984 10 1 0 -1.132281 0.573014 -1.812128 11 6 0 -2.804800 -0.220583 -0.558875 12 1 0 -3.487860 0.074502 -1.353895 13 1 0 -3.043781 0.378370 0.327296 14 1 0 -3.013243 -1.258677 -0.283916 15 8 0 1.543492 0.861728 0.011167 16 8 0 0.795190 1.951542 -0.505264 17 1 0 -0.009317 1.912142 0.035289 18 8 0 -0.503666 -0.766112 1.180679 19 8 0 -0.620453 0.573551 1.661963 20 1 0 0.286678 0.748274 1.942518 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0907905 1.2479501 1.1542295 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 519.6025591334 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 519.5902376412 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.87D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-15-p417.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999966 -0.007892 -0.000372 -0.002447 Ang= -0.95 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) = -497.837303912 A.U. after 10 cycles NFock= 10 Conv=0.89D-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 0.000056865 0.000128060 0.000047861 2 6 0.000068395 -0.000152291 -0.000041618 3 1 0.000000643 0.000019439 -0.000121338 4 1 -0.000090470 -0.000059720 0.000049788 5 6 0.000091342 0.000292101 0.000156269 6 1 -0.000013127 0.000033045 0.000155326 7 6 -0.000160633 0.000312457 -0.000381064 8 1 0.000037289 -0.000016833 0.000026174 9 6 -0.000030250 -0.000093700 0.000370912 10 1 0.000063316 -0.000180520 0.000059692 11 6 -0.000101569 0.000115430 -0.000077275 12 1 0.000090832 0.000006598 0.000122613 13 1 0.000062729 -0.000153593 -0.000077704 14 1 0.000020024 0.000077213 -0.000092790 15 8 0.000049581 -0.000521237 -0.000021670 16 8 -0.000481001 0.000246863 0.000139737 17 1 0.000324895 -0.000051589 -0.000319672 18 8 0.000024996 -0.000561602 -0.000184128 19 8 0.000502742 0.000616980 0.000359419 20 1 -0.000516600 -0.000057100 -0.000170530 ------------------------------------------------------------------- Cartesian Forces: Max 0.000616980 RMS 0.000223340 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000584339 RMS 0.000136171 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 5 4 6 7 8 9 10 11 DE= -1.53D-05 DEPred=-1.19D-05 R= 1.29D+00 TightC=F SS= 1.41D+00 RLast= 4.79D-02 DXNew= 4.0296D-01 1.4377D-01 Trust test= 1.29D+00 RLast= 4.79D-02 DXMaxT set to 2.40D-01 ITU= 1 1 1 -1 1 0 -1 0 -1 1 0 Eigenvalues --- 0.00159 0.00407 0.00676 0.00796 0.00888 Eigenvalues --- 0.00939 0.01773 0.02136 0.04056 0.04731 Eigenvalues --- 0.05104 0.05511 0.05654 0.05739 0.06353 Eigenvalues --- 0.07135 0.07301 0.08133 0.08519 0.15759 Eigenvalues --- 0.15980 0.15999 0.16000 0.16006 0.16018 Eigenvalues --- 0.16093 0.16555 0.17001 0.18498 0.20424 Eigenvalues --- 0.21889 0.22084 0.25208 0.27726 0.30116 Eigenvalues --- 0.32991 0.33171 0.33308 0.33543 0.33735 Eigenvalues --- 0.33987 0.34181 0.34224 0.34321 0.34588 Eigenvalues --- 0.34846 0.35035 0.36035 0.38049 0.40904 Eigenvalues --- 0.42215 0.51541 0.52787 0.55519 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-2.97040367D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.51807 -0.39872 -0.17700 -0.01755 0.07520 Iteration 1 RMS(Cart)= 0.00741082 RMS(Int)= 0.00005422 Iteration 2 RMS(Cart)= 0.00006019 RMS(Int)= 0.00000889 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000889 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05876 -0.00014 -0.00011 -0.00023 -0.00034 2.05843 R2 2.05927 -0.00012 -0.00021 -0.00013 -0.00034 2.05893 R3 2.05622 -0.00011 -0.00022 -0.00007 -0.00029 2.05593 R4 2.86564 0.00004 -0.00029 0.00011 -0.00017 2.86546 R5 2.06831 -0.00016 -0.00033 -0.00011 -0.00044 2.06787 R6 2.91320 -0.00002 -0.00048 0.00031 -0.00018 2.91302 R7 2.68930 -0.00039 -0.00011 -0.00035 -0.00045 2.68884 R8 2.07992 0.00001 -0.00004 0.00030 0.00026 2.08018 R9 2.80619 -0.00034 -0.00043 -0.00026 -0.00070 2.80550 R10 2.70881 0.00000 -0.00067 -0.00059 -0.00126 2.70755 R11 2.04101 -0.00012 -0.00025 -0.00008 -0.00032 2.04068 R12 2.80133 -0.00011 -0.00031 0.00013 -0.00018 2.80114 R13 2.05772 -0.00015 -0.00021 -0.00021 -0.00041 2.05731 R14 2.07109 -0.00017 -0.00031 -0.00032 -0.00063 2.07046 R15 2.06723 -0.00011 -0.00018 -0.00002 -0.00020 2.06704 R16 2.68205 0.00031 0.00065 0.00042 0.00107 2.68312 R17 1.83311 -0.00045 -0.00004 -0.00054 -0.00058 1.83253 R18 2.69905 0.00058 0.00076 0.00114 0.00189 2.70094 R19 1.82447 -0.00054 -0.00038 -0.00051 -0.00089 1.82358 A1 1.89193 0.00000 0.00000 0.00000 0.00000 1.89193 A2 1.89574 -0.00004 0.00002 -0.00017 -0.00016 1.89558 A3 1.91658 0.00004 0.00028 0.00001 0.00029 1.91687 A4 1.90240 -0.00001 0.00006 -0.00013 -0.00008 1.90232 A5 1.93160 -0.00004 -0.00013 -0.00002 -0.00015 1.93146 A6 1.92487 0.00005 -0.00022 0.00031 0.00009 1.92496 A7 1.92877 -0.00001 0.00019 -0.00035 -0.00016 1.92861 A8 1.95539 -0.00002 0.00011 -0.00002 0.00009 1.95548 A9 1.82391 0.00007 0.00063 -0.00035 0.00027 1.82418 A10 1.89115 0.00002 -0.00009 0.00025 0.00016 1.89131 A11 1.89522 -0.00004 -0.00067 0.00026 -0.00041 1.89481 A12 1.96845 -0.00002 -0.00017 0.00019 0.00003 1.96847 A13 1.85836 -0.00005 -0.00042 -0.00076 -0.00118 1.85718 A14 2.01863 0.00008 -0.00046 0.00065 0.00020 2.01883 A15 1.95349 -0.00006 0.00032 -0.00048 -0.00016 1.95333 A16 1.89945 0.00000 0.00052 0.00001 0.00053 1.89999 A17 1.74043 -0.00001 0.00027 -0.00007 0.00020 1.74062 A18 1.96782 0.00001 -0.00013 0.00046 0.00033 1.96815 A19 2.07507 -0.00023 -0.00082 -0.00171 -0.00257 2.07250 A20 2.10121 0.00024 0.00040 0.00126 0.00162 2.10283 A21 2.10622 -0.00002 0.00023 0.00009 0.00027 2.10649 A22 1.94657 0.00001 -0.00023 0.00003 -0.00020 1.94637 A23 1.94341 -0.00001 0.00013 0.00025 0.00038 1.94379 A24 1.94285 -0.00002 -0.00009 -0.00013 -0.00022 1.94263 A25 1.88122 0.00001 0.00020 0.00029 0.00049 1.88171 A26 1.89774 0.00000 0.00003 -0.00019 -0.00017 1.89757 A27 1.84817 0.00001 -0.00001 -0.00026 -0.00027 1.84790 A28 1.91570 -0.00010 -0.00030 0.00007 -0.00023 1.91548 A29 1.77554 0.00007 0.00046 -0.00017 0.00029 1.77583 A30 1.91573 0.00018 0.00013 -0.00039 -0.00026 1.91546 A31 1.76281 0.00011 0.00008 0.00018 0.00026 1.76307 D1 -0.99996 0.00000 -0.00031 0.00046 0.00015 -0.99981 D2 1.11083 0.00000 -0.00022 0.00052 0.00030 1.11113 D3 -3.03562 0.00001 0.00005 0.00051 0.00056 -3.03506 D4 -3.08805 -0.00001 -0.00040 0.00047 0.00006 -3.08798 D5 -0.97726 0.00000 -0.00031 0.00053 0.00021 -0.97705 D6 1.15948 0.00001 -0.00005 0.00052 0.00047 1.15995 D7 1.08862 0.00000 -0.00025 0.00044 0.00019 1.08882 D8 -3.08378 0.00001 -0.00016 0.00050 0.00034 -3.08343 D9 -0.94704 0.00002 0.00011 0.00050 0.00060 -0.94643 D10 -0.72577 0.00005 -0.00179 0.00046 -0.00133 -0.72710 D11 -2.83815 0.00002 -0.00186 0.00059 -0.00127 -2.83942 D12 1.15899 -0.00002 -0.00155 -0.00023 -0.00178 1.15721 D13 1.40663 0.00003 -0.00154 0.00018 -0.00137 1.40526 D14 -0.70575 0.00001 -0.00161 0.00031 -0.00130 -0.70706 D15 -2.99180 -0.00004 -0.00130 -0.00051 -0.00182 -2.99362 D16 -2.77796 -0.00002 -0.00256 0.00080 -0.00176 -2.77972 D17 1.39284 -0.00004 -0.00263 0.00093 -0.00170 1.39114 D18 -0.89321 -0.00008 -0.00232 0.00011 -0.00221 -0.89542 D19 2.97343 -0.00006 0.00116 -0.00661 -0.00546 2.96797 D20 0.91468 -0.00007 0.00093 -0.00615 -0.00521 0.90947 D21 -1.18157 -0.00005 0.00161 -0.00676 -0.00515 -1.18672 D22 0.18259 0.00001 0.01075 0.01406 0.02480 0.20739 D23 -2.99849 -0.00001 0.00478 0.00377 0.00857 -2.98993 D24 -1.90749 0.00001 0.01121 0.01460 0.02579 -1.88170 D25 1.19461 -0.00001 0.00524 0.00431 0.00956 1.20417 D26 2.46181 0.00002 0.01065 0.01444 0.02508 2.48690 D27 -0.71927 0.00000 0.00468 0.00415 0.00884 -0.71043 D28 1.32043 0.00006 0.00063 -0.00308 -0.00245 1.31799 D29 -3.00310 -0.00002 0.00040 -0.00414 -0.00374 -3.00684 D30 -0.99124 -0.00002 0.00110 -0.00399 -0.00288 -0.99412 D31 -2.80805 -0.00002 -0.00025 -0.00346 -0.00371 -2.81176 D32 1.37289 -0.00005 -0.00044 -0.00403 -0.00445 1.36844 D33 -0.68507 -0.00003 -0.00045 -0.00378 -0.00422 -0.68929 D34 0.29334 -0.00005 -0.00635 -0.01397 -0.02033 0.27301 D35 -1.80890 -0.00007 -0.00653 -0.01454 -0.02107 -1.82997 D36 2.41632 -0.00006 -0.00654 -0.01429 -0.02084 2.39548 D37 1.46476 -0.00014 -0.00082 -0.00710 -0.00792 1.45684 D38 -1.67136 0.00007 0.00305 0.01778 0.02082 -1.65053 Item Value Threshold Converged? Maximum Force 0.000584 0.000450 NO RMS Force 0.000136 0.000300 YES Maximum Displacement 0.034900 0.001800 NO RMS Displacement 0.007407 0.001200 NO Predicted change in Energy=-6.062038D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.969619 -2.412455 -0.321750 2 6 0 2.143336 -1.401819 0.045608 3 1 0 2.066751 -1.413029 1.132393 4 1 0 3.149654 -1.098476 -0.235362 5 6 0 1.122025 -0.454288 -0.553051 6 1 0 1.164438 -0.485833 -1.646044 7 6 0 -0.314519 -0.798686 -0.112632 8 1 0 -0.397092 -1.895683 -0.151427 9 6 0 -1.398937 -0.206361 -0.935580 10 1 0 -1.143446 0.251300 -1.879727 11 6 0 -2.812621 -0.306207 -0.501131 12 1 0 -3.498005 -0.134215 -1.329319 13 1 0 -3.042393 0.425267 0.281542 14 1 0 -3.026436 -1.286851 -0.066296 15 8 0 1.536461 0.836399 -0.120682 16 8 0 0.791821 1.833421 -0.804364 17 1 0 -0.017060 1.876072 -0.271189 18 8 0 -0.507679 -0.590819 1.291761 19 8 0 -0.618686 0.808262 1.562103 20 1 0 0.293317 1.024677 1.791520 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089273 0.000000 3 H 1.767150 1.089538 0.000000 4 H 1.768188 1.087951 1.772675 0.000000 5 C 2.146238 1.516339 2.156945 2.151089 0.000000 6 H 2.472640 2.158462 3.064894 2.511262 1.094270 7 C 2.804509 2.535716 2.756438 3.479286 1.541505 8 H 2.428454 2.595477 2.819871 3.636206 2.132285 9 C 4.073181 3.865170 4.212309 4.687841 2.561844 10 H 4.383385 4.152427 4.706190 4.791299 2.718507 11 C 5.228602 5.104978 5.263243 6.020552 3.937774 12 H 6.008368 5.943228 6.217869 6.805726 4.695712 13 H 5.791105 5.503243 5.496056 6.397689 4.337342 14 H 5.127651 5.172260 5.233863 6.181275 4.259086 15 O 3.283765 2.324988 2.628941 2.521763 1.422875 16 O 4.432561 3.607745 3.989475 3.805149 2.325039 17 H 4.726618 3.938558 4.138900 4.344801 2.609126 18 O 3.472576 3.039490 2.707234 3.995736 2.465341 19 O 4.541062 3.848764 3.511461 4.589871 3.016287 20 H 4.369185 3.515489 3.085762 4.095692 2.893287 6 7 8 9 10 6 H 0.000000 7 C 2.153264 0.000000 8 H 2.580685 1.100785 0.000000 9 C 2.674651 1.484606 2.114804 0.000000 10 H 2.433989 2.216352 2.855451 1.079882 0.000000 11 C 4.142474 2.575652 2.912646 1.482302 2.235506 12 H 4.686398 3.472237 3.755776 2.136895 2.448575 13 H 4.716261 3.015747 3.545685 2.140394 2.882247 14 H 4.549798 2.755893 2.700254 2.138192 3.033165 15 O 2.052664 2.469755 3.347215 3.219933 3.258601 16 O 2.495237 2.937766 3.968131 2.996223 2.721172 17 H 2.977374 2.695914 3.792744 2.586025 2.548730 18 O 3.381966 1.432773 1.948767 2.429649 3.342410 19 O 3.891840 2.340841 3.208833 2.806540 3.525872 20 H 3.854522 2.705533 3.574942 3.437477 4.017518 11 12 13 14 15 11 C 0.000000 12 H 1.088682 0.000000 13 H 1.095639 1.765070 0.000000 14 H 1.093829 1.773745 1.747167 0.000000 15 O 4.512738 5.267707 4.614836 5.033008 0.000000 16 O 4.202614 4.748661 4.226498 4.985973 1.419846 17 H 3.553924 4.156666 3.400439 4.370630 1.875366 18 O 2.933977 4.002574 2.911657 2.944982 2.865389 19 O 3.211281 4.187966 2.767829 3.583077 2.734449 20 H 4.083423 5.045471 3.710294 4.451449 2.288530 16 17 18 19 20 16 O 0.000000 17 H 0.969733 0.000000 18 O 3.458234 2.961262 0.000000 19 O 2.939498 2.205251 1.429278 0.000000 20 H 2.764270 2.252993 1.871143 0.964996 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 1.983268 -2.305464 -0.715213 2 6 0 2.152955 -1.369868 -0.183817 3 1 0 2.072860 -1.562345 0.885589 4 1 0 3.159331 -1.021683 -0.406557 5 6 0 1.130951 -0.338031 -0.619826 6 1 0 1.177015 -0.186750 -1.702609 7 6 0 -0.306050 -0.754243 -0.248301 8 1 0 -0.385424 -1.829586 -0.469804 9 6 0 -1.389434 -0.035369 -0.964927 10 1 0 -1.132150 0.573913 -1.818580 11 6 0 -2.804242 -0.209409 -0.558420 12 1 0 -3.487402 0.096779 -1.348843 13 1 0 -3.038611 0.380774 0.334429 14 1 0 -3.016726 -1.249312 -0.294008 15 8 0 1.540360 0.863384 0.023261 16 8 0 0.795164 1.958813 -0.487308 17 1 0 -0.015567 1.910149 0.042532 18 8 0 -0.504368 -0.783942 1.170370 19 8 0 -0.620173 0.550207 1.669842 20 1 0 0.290467 0.727349 1.935493 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0907675 1.2484724 1.1543242 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 519.6344619924 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 519.6221372061 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.88D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-15-p417.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 -0.005569 0.000040 -0.000205 Ang= -0.64 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) = -497.837311152 A.U. after 11 cycles NFock= 11 Conv=0.82D-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 0.000003463 0.000032023 0.000013578 2 6 0.000061520 -0.000113926 0.000005869 3 1 0.000002103 -0.000002931 0.000002689 4 1 -0.000009851 -0.000012647 0.000010016 5 6 0.000174343 0.000111181 -0.000012354 6 1 0.000005296 0.000023000 0.000020394 7 6 -0.000146480 0.000099583 -0.000109276 8 1 -0.000014367 -0.000042119 -0.000005933 9 6 0.000043871 -0.000016899 0.000213223 10 1 0.000025312 -0.000016981 -0.000081809 11 6 -0.000036102 0.000092314 -0.000094545 12 1 0.000023707 0.000022118 0.000043424 13 1 0.000057182 -0.000063865 0.000031767 14 1 -0.000016955 -0.000044029 -0.000037862 15 8 -0.000078015 -0.000103092 -0.000137168 16 8 -0.000155126 -0.000066372 0.000160773 17 1 0.000050389 0.000031982 -0.000135375 18 8 0.000077118 0.000109087 0.000051433 19 8 -0.000077306 -0.000054504 -0.000008521 20 1 0.000009898 0.000016079 0.000069679 ------------------------------------------------------------------- Cartesian Forces: Max 0.000213223 RMS 0.000075618 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000214989 RMS 0.000067230 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 5 4 6 7 8 9 10 11 12 DE= -7.24D-06 DEPred=-6.06D-06 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 6.44D-02 DXNew= 4.0296D-01 1.9329D-01 Trust test= 1.19D+00 RLast= 6.44D-02 DXMaxT set to 2.40D-01 ITU= 1 1 1 1 -1 1 0 -1 0 -1 1 0 Eigenvalues --- 0.00093 0.00407 0.00751 0.00886 0.00922 Eigenvalues --- 0.01058 0.01763 0.02199 0.04043 0.04670 Eigenvalues --- 0.05127 0.05519 0.05660 0.05738 0.06176 Eigenvalues --- 0.07133 0.07308 0.08079 0.08503 0.15802 Eigenvalues --- 0.15980 0.15998 0.16000 0.16004 0.16071 Eigenvalues --- 0.16099 0.16573 0.17058 0.19371 0.20473 Eigenvalues --- 0.21673 0.22269 0.25316 0.27608 0.30399 Eigenvalues --- 0.32971 0.33165 0.33305 0.33470 0.33736 Eigenvalues --- 0.33984 0.34168 0.34216 0.34284 0.34442 Eigenvalues --- 0.34942 0.35071 0.36539 0.38524 0.40112 Eigenvalues --- 0.42633 0.49693 0.51477 0.54545 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-1.04961165D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.88240 0.52106 -0.25434 -0.10803 -0.04108 Iteration 1 RMS(Cart)= 0.00541683 RMS(Int)= 0.00001746 Iteration 2 RMS(Cart)= 0.00001700 RMS(Int)= 0.00001047 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001047 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05843 -0.00003 0.00002 -0.00018 -0.00016 2.05826 R2 2.05893 0.00000 -0.00007 -0.00003 -0.00010 2.05882 R3 2.05593 -0.00002 -0.00008 -0.00005 -0.00013 2.05580 R4 2.86546 0.00011 -0.00033 0.00038 0.00005 2.86552 R5 2.06787 -0.00002 -0.00012 -0.00004 -0.00016 2.06771 R6 2.91302 0.00005 -0.00035 0.00030 -0.00005 2.91297 R7 2.68884 -0.00021 0.00013 -0.00053 -0.00040 2.68845 R8 2.08018 0.00004 -0.00003 0.00024 0.00021 2.08039 R9 2.80550 -0.00012 -0.00010 -0.00030 -0.00039 2.80510 R10 2.70755 0.00012 -0.00057 -0.00009 -0.00067 2.70688 R11 2.04068 0.00007 -0.00011 0.00014 0.00004 2.04072 R12 2.80114 -0.00004 -0.00015 0.00001 -0.00014 2.80100 R13 2.05731 -0.00004 -0.00005 -0.00018 -0.00023 2.05708 R14 2.07046 -0.00003 -0.00011 -0.00019 -0.00030 2.07016 R15 2.06704 0.00003 -0.00004 0.00007 0.00002 2.06706 R16 2.68312 0.00002 0.00021 -0.00002 0.00020 2.68332 R17 1.83253 -0.00012 0.00018 -0.00046 -0.00029 1.83224 R18 2.70094 -0.00002 0.00016 0.00024 0.00039 2.70134 R19 1.82358 0.00003 -0.00003 -0.00018 -0.00021 1.82337 A1 1.89193 0.00000 0.00001 -0.00006 -0.00005 1.89188 A2 1.89558 -0.00001 0.00008 -0.00010 -0.00002 1.89556 A3 1.91687 0.00000 0.00008 -0.00007 0.00002 1.91689 A4 1.90232 -0.00001 0.00010 -0.00010 0.00000 1.90233 A5 1.93146 0.00000 0.00000 0.00002 0.00002 1.93148 A6 1.92496 0.00002 -0.00026 0.00029 0.00003 1.92500 A7 1.92861 -0.00002 0.00018 0.00001 0.00019 1.92880 A8 1.95548 0.00002 0.00003 0.00022 0.00025 1.95573 A9 1.82418 0.00016 0.00019 0.00039 0.00058 1.82476 A10 1.89131 0.00003 -0.00001 0.00000 -0.00001 1.89130 A11 1.89481 -0.00002 -0.00032 0.00010 -0.00022 1.89459 A12 1.96847 -0.00017 -0.00008 -0.00072 -0.00079 1.96768 A13 1.85718 -0.00001 -0.00026 -0.00019 -0.00045 1.85673 A14 2.01883 -0.00008 -0.00051 0.00012 -0.00039 2.01844 A15 1.95333 0.00009 0.00042 -0.00033 0.00008 1.95341 A16 1.89999 0.00006 0.00042 0.00028 0.00069 1.90068 A17 1.74062 -0.00002 0.00022 0.00028 0.00051 1.74113 A18 1.96815 -0.00003 -0.00017 -0.00011 -0.00027 1.96788 A19 2.07250 -0.00004 -0.00036 -0.00081 -0.00123 2.07127 A20 2.10283 0.00005 0.00008 0.00070 0.00072 2.10355 A21 2.10649 -0.00001 0.00020 -0.00005 0.00009 2.10658 A22 1.94637 0.00002 -0.00023 0.00022 -0.00001 1.94637 A23 1.94379 -0.00005 0.00012 -0.00013 -0.00001 1.94378 A24 1.94263 0.00000 -0.00002 -0.00012 -0.00013 1.94250 A25 1.88171 0.00003 0.00013 0.00033 0.00045 1.88216 A26 1.89757 -0.00001 0.00003 -0.00013 -0.00010 1.89747 A27 1.84790 0.00001 -0.00002 -0.00018 -0.00020 1.84770 A28 1.91548 -0.00017 -0.00040 -0.00004 -0.00045 1.91503 A29 1.77583 0.00016 -0.00015 0.00070 0.00055 1.77638 A30 1.91546 0.00021 -0.00017 -0.00001 -0.00018 1.91528 A31 1.76307 0.00004 -0.00039 0.00052 0.00013 1.76320 D1 -0.99981 0.00000 -0.00037 0.00002 -0.00035 -1.00016 D2 1.11113 0.00004 -0.00023 0.00018 -0.00005 1.11108 D3 -3.03506 -0.00005 -0.00019 -0.00031 -0.00050 -3.03556 D4 -3.08798 0.00001 -0.00043 0.00013 -0.00030 -3.08829 D5 -0.97705 0.00004 -0.00029 0.00029 -0.00001 -0.97706 D6 1.15995 -0.00005 -0.00025 -0.00021 -0.00046 1.15949 D7 1.08882 0.00000 -0.00038 0.00004 -0.00034 1.08848 D8 -3.08343 0.00004 -0.00025 0.00020 -0.00004 -3.08348 D9 -0.94643 -0.00005 -0.00020 -0.00029 -0.00049 -0.94693 D10 -0.72710 0.00001 -0.00165 -0.00154 -0.00318 -0.73028 D11 -2.83942 -0.00001 -0.00166 -0.00182 -0.00348 -2.84290 D12 1.15721 0.00002 -0.00134 -0.00145 -0.00279 1.15442 D13 1.40526 0.00002 -0.00141 -0.00137 -0.00278 1.40248 D14 -0.70706 -0.00001 -0.00142 -0.00166 -0.00308 -0.71014 D15 -2.99362 0.00002 -0.00110 -0.00129 -0.00239 -2.99601 D16 -2.77972 -0.00009 -0.00186 -0.00170 -0.00356 -2.78328 D17 1.39114 -0.00012 -0.00188 -0.00198 -0.00386 1.38729 D18 -0.89542 -0.00009 -0.00155 -0.00161 -0.00316 -0.89858 D19 2.96797 0.00002 0.00143 -0.00025 0.00118 2.96915 D20 0.90947 -0.00003 0.00127 -0.00051 0.00076 0.91023 D21 -1.18672 0.00006 0.00154 -0.00013 0.00141 -1.18531 D22 0.20739 -0.00003 0.00900 0.00446 0.01345 0.22085 D23 -2.98993 -0.00002 0.00441 0.00112 0.00553 -2.98440 D24 -1.88170 -0.00001 0.00937 0.00443 0.01378 -1.86791 D25 1.20417 0.00000 0.00477 0.00108 0.00586 1.21003 D26 2.48690 -0.00001 0.00895 0.00398 0.01292 2.49982 D27 -0.71043 0.00001 0.00435 0.00064 0.00500 -0.70543 D28 1.31799 0.00003 0.00062 0.00254 0.00316 1.32114 D29 -3.00684 0.00004 0.00059 0.00234 0.00293 -3.00391 D30 -0.99412 0.00009 0.00112 0.00277 0.00390 -0.99023 D31 -2.81176 -0.00005 0.00062 -0.00625 -0.00562 -2.81738 D32 1.36844 -0.00007 0.00053 -0.00673 -0.00619 1.36225 D33 -0.68929 -0.00005 0.00049 -0.00635 -0.00585 -0.69514 D34 0.27301 -0.00004 -0.00405 -0.00969 -0.01375 0.25926 D35 -1.82997 -0.00006 -0.00414 -0.01017 -0.01431 -1.84429 D36 2.39548 -0.00004 -0.00418 -0.00978 -0.01397 2.38151 D37 1.45684 -0.00006 0.00185 -0.00281 -0.00096 1.45588 D38 -1.65053 -0.00011 -0.00121 -0.00302 -0.00423 -1.65476 Item Value Threshold Converged? Maximum Force 0.000215 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.021918 0.001800 NO RMS Displacement 0.005417 0.001200 NO Predicted change in Energy=-3.267384D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.973193 -2.411498 -0.319658 2 6 0 2.145227 -1.400279 0.046629 3 1 0 2.068093 -1.410444 1.133330 4 1 0 3.151200 -1.095830 -0.234121 5 6 0 1.122830 -0.454876 -0.553610 6 1 0 1.165932 -0.487163 -1.646468 7 6 0 -0.313556 -0.800611 -0.113817 8 1 0 -0.395267 -1.897704 -0.154818 9 6 0 -1.397657 -0.206647 -0.935622 10 1 0 -1.142396 0.241568 -1.884375 11 6 0 -2.811005 -0.300859 -0.499086 12 1 0 -3.496855 -0.122617 -1.325407 13 1 0 -3.035556 0.428596 0.286757 14 1 0 -3.028932 -1.282023 -0.067447 15 8 0 1.534087 0.836971 -0.122358 16 8 0 0.786481 1.831250 -0.807013 17 1 0 -0.022864 1.871934 -0.274669 18 8 0 -0.506976 -0.595031 1.290517 19 8 0 -0.622902 0.803601 1.562215 20 1 0 0.287473 1.022338 1.795394 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089186 0.000000 3 H 1.767001 1.089483 0.000000 4 H 1.768050 1.087884 1.772576 0.000000 5 C 2.146212 1.516367 2.156942 2.151088 0.000000 6 H 2.472886 2.158559 3.064901 2.511272 1.094184 7 C 2.804737 2.535933 2.756724 3.479391 1.541478 8 H 2.429148 2.596559 2.822214 3.636855 2.131996 9 C 4.074729 3.865437 4.212021 4.687735 2.561329 10 H 4.381096 4.151253 4.705628 4.790297 2.717944 11 C 5.232165 5.105954 5.263228 6.020804 3.937227 12 H 6.014311 5.945418 6.218725 6.806959 4.695483 13 H 5.789771 5.499360 5.490537 6.393054 4.333465 14 H 5.134256 5.176767 5.238132 6.185183 4.261180 15 O 3.283945 2.325368 2.629218 2.522551 1.422666 16 O 4.432462 3.608002 3.989491 3.806297 2.324589 17 H 4.725893 3.938430 4.138667 4.345567 2.608537 18 O 3.470368 3.038069 2.705659 3.994693 2.465100 19 O 4.540707 3.849237 3.511038 4.591134 3.017956 20 H 4.371079 3.518310 3.086643 4.099573 2.897896 6 7 8 9 10 6 H 0.000000 7 C 2.153172 0.000000 8 H 2.579144 1.100896 0.000000 9 C 2.675066 1.484397 2.115211 0.000000 10 H 2.432288 2.215398 2.850624 1.079901 0.000000 11 C 4.143334 2.575934 2.916201 1.482225 2.235511 12 H 4.688022 3.472898 3.760461 2.136732 2.447152 13 H 4.714708 3.013419 3.546518 2.140200 2.886667 14 H 4.552142 2.758111 2.706084 2.138041 3.030112 15 O 2.052262 2.468913 3.346925 3.216468 3.259260 16 O 2.494735 2.935523 3.965727 2.989988 2.721831 17 H 2.976643 2.693116 3.789884 2.578258 2.550019 18 O 3.381735 1.432421 1.948956 2.428961 3.344188 19 O 3.893795 2.340572 3.208905 2.803576 3.530544 20 H 3.859624 2.707299 3.577165 3.436352 4.024280 11 12 13 14 15 11 C 0.000000 12 H 1.088561 0.000000 13 H 1.095481 1.765135 0.000000 14 H 1.093841 1.773595 1.746918 0.000000 15 O 4.507373 5.261038 4.606060 5.031332 0.000000 16 O 4.193164 4.736381 4.215655 4.979640 1.419950 17 H 3.541910 4.141364 3.387438 4.361976 1.875752 18 O 2.932195 4.000701 2.906728 2.945554 2.865796 19 O 3.202592 4.178020 2.754691 3.576956 2.737061 20 H 4.076280 5.037009 3.697437 4.447336 2.294816 16 17 18 19 20 16 O 0.000000 17 H 0.969581 0.000000 18 O 3.458252 2.961433 0.000000 19 O 2.942052 2.208059 1.429486 0.000000 20 H 2.770537 2.259045 1.871345 0.964884 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 1.993833 -2.293005 -0.730557 2 6 0 2.158952 -1.361047 -0.191562 3 1 0 2.077466 -1.562237 0.876077 4 1 0 3.164408 -1.007435 -0.409525 5 6 0 1.133942 -0.329610 -0.621518 6 1 0 1.181650 -0.169285 -1.702840 7 6 0 -0.302341 -0.753762 -0.256359 8 1 0 -0.377998 -1.826968 -0.489757 9 6 0 -1.386270 -0.029672 -0.966447 10 1 0 -1.129570 0.579346 -1.820490 11 6 0 -2.800852 -0.205535 -0.560217 12 1 0 -3.484290 0.111909 -1.345779 13 1 0 -3.032499 0.373553 0.340380 14 1 0 -3.015262 -1.248236 -0.308641 15 8 0 1.536510 0.868297 0.031886 16 8 0 0.786366 1.963929 -0.471236 17 1 0 -0.025340 1.906800 0.055981 18 8 0 -0.502557 -0.798872 1.161283 19 8 0 -0.627085 0.529770 1.673761 20 1 0 0.281149 0.708317 1.946215 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0922026 1.2496141 1.1551076 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 519.7290390884 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 519.7167109919 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.88D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-15-p417.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 -0.004631 0.000592 -0.001408 Ang= -0.56 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) = -497.837314540 A.U. after 10 cycles NFock= 10 Conv=0.49D-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 -0.000009679 -0.000017918 -0.000012472 2 6 0.000012216 -0.000039173 0.000001373 3 1 0.000001005 0.000001100 0.000032802 4 1 0.000029636 0.000007278 -0.000003641 5 6 0.000106034 0.000131629 0.000026663 6 1 0.000006683 -0.000028044 -0.000048869 7 6 -0.000053033 -0.000013254 -0.000095589 8 1 -0.000053213 -0.000018584 0.000006085 9 6 0.000024621 -0.000045156 -0.000002109 10 1 -0.000003746 -0.000004205 -0.000065755 11 6 -0.000030787 0.000069035 -0.000072555 12 1 -0.000004687 0.000022481 0.000007685 13 1 0.000031483 -0.000031373 0.000068381 14 1 -0.000043682 -0.000091810 -0.000021043 15 8 -0.000157948 0.000029520 -0.000057305 16 8 0.000111105 -0.000029117 0.000083756 17 1 -0.000029832 -0.000018994 -0.000032810 18 8 0.000012652 0.000204308 0.000176280 19 8 -0.000090403 -0.000162220 0.000009672 20 1 0.000141575 0.000034495 -0.000000548 ------------------------------------------------------------------- Cartesian Forces: Max 0.000204308 RMS 0.000066901 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000183804 RMS 0.000051652 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 5 4 6 7 8 9 10 11 12 13 DE= -3.39D-06 DEPred=-3.27D-06 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 3.84D-02 DXNew= 4.0296D-01 1.1525D-01 Trust test= 1.04D+00 RLast= 3.84D-02 DXMaxT set to 2.40D-01 ITU= 1 1 1 1 1 -1 1 0 -1 0 -1 1 0 Eigenvalues --- 0.00056 0.00407 0.00716 0.00827 0.00902 Eigenvalues --- 0.01628 0.01752 0.02198 0.04070 0.04713 Eigenvalues --- 0.05163 0.05612 0.05691 0.05742 0.06259 Eigenvalues --- 0.07130 0.07302 0.08133 0.08550 0.15869 Eigenvalues --- 0.15957 0.15996 0.16001 0.16008 0.16084 Eigenvalues --- 0.16110 0.16613 0.17042 0.19472 0.20645 Eigenvalues --- 0.22172 0.22309 0.26120 0.27909 0.30475 Eigenvalues --- 0.32471 0.33061 0.33316 0.33422 0.33750 Eigenvalues --- 0.33972 0.34066 0.34187 0.34249 0.34340 Eigenvalues --- 0.34889 0.35761 0.37513 0.38568 0.42360 Eigenvalues --- 0.42642 0.49610 0.51264 0.57252 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-6.56068619D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.13864 0.22547 -0.34177 -0.06777 0.04543 Iteration 1 RMS(Cart)= 0.00610091 RMS(Int)= 0.00002869 Iteration 2 RMS(Cart)= 0.00003089 RMS(Int)= 0.00000740 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000740 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05826 0.00002 -0.00015 0.00003 -0.00012 2.05814 R2 2.05882 0.00003 -0.00014 0.00005 -0.00009 2.05873 R3 2.05580 0.00003 -0.00013 0.00001 -0.00011 2.05569 R4 2.86552 0.00006 0.00000 0.00005 0.00005 2.86557 R5 2.06771 0.00005 -0.00019 0.00006 -0.00013 2.06758 R6 2.91297 0.00008 -0.00006 0.00015 0.00009 2.91306 R7 2.68845 -0.00004 -0.00027 -0.00005 -0.00032 2.68813 R8 2.08039 0.00002 0.00013 0.00010 0.00023 2.08062 R9 2.80510 0.00003 -0.00033 -0.00001 -0.00034 2.80477 R10 2.70688 0.00018 -0.00051 0.00002 -0.00049 2.70640 R11 2.04072 0.00006 -0.00011 0.00016 0.00006 2.04077 R12 2.80100 0.00004 -0.00008 -0.00004 -0.00012 2.80088 R13 2.05708 0.00000 -0.00018 -0.00009 -0.00027 2.05681 R14 2.07016 0.00002 -0.00027 -0.00006 -0.00033 2.06983 R15 2.06706 0.00008 -0.00007 0.00025 0.00018 2.06723 R16 2.68332 -0.00010 0.00049 -0.00028 0.00021 2.68353 R17 1.83224 0.00001 -0.00026 0.00005 -0.00021 1.83203 R18 2.70134 -0.00013 0.00082 -0.00053 0.00028 2.70162 R19 1.82337 0.00014 -0.00038 0.00031 -0.00006 1.82330 A1 1.89188 0.00000 -0.00001 -0.00001 -0.00003 1.89185 A2 1.89556 0.00000 -0.00008 0.00008 0.00001 1.89557 A3 1.91689 -0.00001 0.00014 -0.00009 0.00005 1.91694 A4 1.90233 0.00000 -0.00005 0.00006 0.00002 1.90234 A5 1.93148 0.00000 -0.00007 0.00007 0.00000 1.93147 A6 1.92500 0.00001 0.00006 -0.00011 -0.00004 1.92495 A7 1.92880 -0.00002 -0.00001 0.00002 0.00001 1.92881 A8 1.95573 -0.00002 0.00013 -0.00026 -0.00013 1.95560 A9 1.82476 0.00005 0.00028 0.00041 0.00069 1.82544 A10 1.89130 0.00004 0.00003 0.00025 0.00028 1.89159 A11 1.89459 0.00002 -0.00023 0.00017 -0.00006 1.89453 A12 1.96768 -0.00006 -0.00020 -0.00058 -0.00078 1.96690 A13 1.85673 0.00005 -0.00040 0.00004 -0.00036 1.85637 A14 2.01844 0.00004 0.00000 -0.00028 -0.00028 2.01816 A15 1.95341 -0.00016 -0.00015 -0.00037 -0.00052 1.95289 A16 1.90068 -0.00006 0.00033 0.00005 0.00038 1.90106 A17 1.74113 0.00002 0.00015 0.00051 0.00067 1.74180 A18 1.96788 0.00011 0.00008 0.00016 0.00025 1.96813 A19 2.07127 0.00002 -0.00112 -0.00024 -0.00140 2.06987 A20 2.10355 0.00000 0.00072 0.00007 0.00076 2.10431 A21 2.10658 -0.00002 0.00010 -0.00004 0.00002 2.10660 A22 1.94637 0.00001 -0.00005 0.00002 -0.00004 1.94633 A23 1.94378 -0.00002 0.00013 -0.00015 -0.00002 1.94376 A24 1.94250 0.00001 -0.00010 -0.00003 -0.00013 1.94237 A25 1.88216 0.00002 0.00023 0.00049 0.00071 1.88287 A26 1.89747 -0.00002 -0.00008 -0.00017 -0.00025 1.89722 A27 1.84770 0.00000 -0.00012 -0.00014 -0.00026 1.84743 A28 1.91503 0.00007 -0.00014 0.00036 0.00021 1.91524 A29 1.77638 0.00003 0.00028 0.00069 0.00097 1.77736 A30 1.91528 0.00006 -0.00013 0.00028 0.00015 1.91543 A31 1.76320 -0.00001 0.00018 -0.00004 0.00014 1.76334 D1 -1.00016 0.00001 0.00003 -0.00037 -0.00034 -1.00049 D2 1.11108 0.00002 0.00016 -0.00022 -0.00006 1.11102 D3 -3.03556 -0.00003 0.00016 -0.00081 -0.00065 -3.03621 D4 -3.08829 0.00001 0.00000 -0.00034 -0.00033 -3.08862 D5 -0.97706 0.00002 0.00013 -0.00019 -0.00006 -0.97711 D6 1.15949 -0.00003 0.00013 -0.00077 -0.00064 1.15885 D7 1.08848 0.00001 0.00007 -0.00039 -0.00032 1.08815 D8 -3.08348 0.00002 0.00019 -0.00024 -0.00005 -3.08352 D9 -0.94693 -0.00003 0.00019 -0.00083 -0.00063 -0.94756 D10 -0.73028 0.00001 -0.00153 -0.00119 -0.00272 -0.73300 D11 -2.84290 0.00002 -0.00166 -0.00111 -0.00276 -2.84567 D12 1.15442 -0.00001 -0.00163 -0.00073 -0.00235 1.15206 D13 1.40248 -0.00001 -0.00143 -0.00116 -0.00259 1.39988 D14 -0.71014 0.00000 -0.00156 -0.00108 -0.00264 -0.71279 D15 -2.99601 -0.00003 -0.00153 -0.00070 -0.00223 -2.99824 D16 -2.78328 0.00000 -0.00183 -0.00114 -0.00297 -2.78625 D17 1.38729 0.00001 -0.00196 -0.00106 -0.00302 1.38426 D18 -0.89858 -0.00002 -0.00193 -0.00068 -0.00261 -0.90119 D19 2.96915 -0.00002 -0.00159 -0.00046 -0.00205 2.96710 D20 0.91023 -0.00003 -0.00161 -0.00077 -0.00239 0.90784 D21 -1.18531 -0.00005 -0.00137 -0.00084 -0.00220 -1.18751 D22 0.22085 0.00002 0.01008 0.00518 0.01525 0.23610 D23 -2.98440 0.00002 0.00352 0.00148 0.00501 -2.97939 D24 -1.86791 -0.00003 0.01035 0.00527 0.01561 -1.85230 D25 1.21003 -0.00003 0.00379 0.00157 0.00537 1.21540 D26 2.49982 -0.00008 0.00994 0.00454 0.01447 2.51429 D27 -0.70543 -0.00007 0.00338 0.00085 0.00423 -0.70120 D28 1.32114 -0.00004 -0.00081 0.00066 -0.00015 1.32099 D29 -3.00391 -0.00002 -0.00124 0.00084 -0.00040 -3.00432 D30 -0.99023 -0.00004 -0.00075 0.00124 0.00049 -0.98973 D31 -2.81738 -0.00004 -0.00225 -0.00776 -0.01000 -2.82738 D32 1.36225 -0.00007 -0.00259 -0.00828 -0.01087 1.35138 D33 -0.69514 -0.00005 -0.00246 -0.00799 -0.01044 -0.70558 D34 0.25926 -0.00004 -0.00897 -0.01153 -0.02051 0.23876 D35 -1.84429 -0.00006 -0.00932 -0.01206 -0.02138 -1.86567 D36 2.38151 -0.00005 -0.00918 -0.01176 -0.02095 2.36056 D37 1.45588 -0.00008 -0.00234 -0.00359 -0.00593 1.44996 D38 -1.65476 0.00006 0.00894 0.00262 0.01156 -1.64320 Item Value Threshold Converged? Maximum Force 0.000184 0.000450 YES RMS Force 0.000052 0.000300 YES Maximum Displacement 0.028395 0.001800 NO RMS Displacement 0.006099 0.001200 NO Predicted change in Energy=-2.819370D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.975754 -2.409850 -0.317558 2 6 0 2.146054 -1.398421 0.048774 3 1 0 2.067823 -1.408600 1.135347 4 1 0 3.151846 -1.092666 -0.230972 5 6 0 1.123032 -0.454371 -0.552594 6 1 0 1.167514 -0.486424 -1.645336 7 6 0 -0.313334 -0.802147 -0.114185 8 1 0 -0.393955 -1.899329 -0.158090 9 6 0 -1.397109 -0.206664 -0.935001 10 1 0 -1.142121 0.231013 -1.888768 11 6 0 -2.810306 -0.296569 -0.497282 12 1 0 -3.496151 -0.107591 -1.321027 13 1 0 -3.029379 0.426835 0.295428 14 1 0 -3.033167 -1.280339 -0.073939 15 8 0 1.530870 0.838202 -0.120826 16 8 0 0.784172 1.831234 -0.808504 17 1 0 -0.029548 1.867772 -0.282772 18 8 0 -0.506800 -0.599571 1.290316 19 8 0 -0.623468 0.798548 1.565112 20 1 0 0.288823 1.019614 1.788254 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089123 0.000000 3 H 1.766893 1.089433 0.000000 4 H 1.767955 1.087824 1.772497 0.000000 5 C 2.146223 1.516393 2.156925 2.151034 0.000000 6 H 2.473017 2.158539 3.064827 2.511081 1.094117 7 C 2.804637 2.535880 2.756633 3.479297 1.541524 8 H 2.429317 2.597180 2.823853 3.637130 2.131850 9 C 4.075717 3.865501 4.211501 4.687605 2.560996 10 H 4.377671 4.149846 4.705034 4.789422 2.717725 11 C 5.234943 5.106639 5.262911 6.020959 3.936891 12 H 6.020721 5.947863 6.219662 6.808410 4.695486 13 H 5.785662 5.493405 5.482313 6.386980 4.328762 14 H 5.140470 5.182021 5.243942 6.189852 4.264426 15 O 3.284276 2.325876 2.629526 2.523479 1.422499 16 O 4.432571 3.608368 3.990343 3.806391 2.324717 17 H 4.724457 3.938424 4.140608 4.346049 2.606452 18 O 3.467772 3.035988 2.703188 3.992887 2.464498 19 O 4.538085 3.846584 3.507028 4.588638 3.017408 20 H 4.363646 3.510270 3.080155 4.090953 2.889309 6 7 8 9 10 6 H 0.000000 7 C 2.153372 0.000000 8 H 2.578058 1.101016 0.000000 9 C 2.675842 1.484219 2.115425 0.000000 10 H 2.430718 2.214374 2.844883 1.079931 0.000000 11 C 4.144529 2.576285 2.919357 1.482163 2.235491 12 H 4.690251 3.474075 3.766479 2.136541 2.445085 13 H 4.713228 3.009166 3.544316 2.139996 2.893234 14 H 4.554702 2.761844 2.712134 2.137965 3.025532 15 O 2.052023 2.468173 3.346703 3.213672 3.261776 16 O 2.493748 2.936204 3.965870 2.987811 2.727322 17 H 2.971831 2.690246 3.786738 2.568834 2.548729 18 O 3.381447 1.432163 1.949355 2.428799 3.346652 19 O 3.894323 2.340608 3.209461 2.803487 3.538416 20 H 3.850947 2.701977 3.574167 3.429612 4.023678 11 12 13 14 15 11 C 0.000000 12 H 1.088416 0.000000 13 H 1.095306 1.765336 0.000000 14 H 1.093933 1.773392 1.746680 0.000000 15 O 4.502804 5.254136 4.597648 5.031984 0.000000 16 O 4.188637 4.726826 4.211196 4.979313 1.420060 17 H 3.530298 4.122786 3.377810 4.356139 1.876472 18 O 2.931460 3.999672 2.899434 2.950792 2.865417 19 O 3.199221 4.171713 2.745665 3.579792 2.735898 20 H 4.069473 5.026354 3.686513 4.448951 2.284771 16 17 18 19 20 16 O 0.000000 17 H 0.969469 0.000000 18 O 3.461281 2.964820 0.000000 19 O 2.946514 2.216001 1.429637 0.000000 20 H 2.765366 2.260504 1.871555 0.964851 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 1.998919 -2.282460 -0.749893 2 6 0 2.161409 -1.355237 -0.202132 3 1 0 2.078921 -1.566456 0.863442 4 1 0 3.166367 -0.997593 -0.415464 5 6 0 1.134884 -0.321889 -0.623895 6 1 0 1.183913 -0.151216 -1.703506 7 6 0 -0.301004 -0.752487 -0.264580 8 1 0 -0.374563 -1.823081 -0.510860 9 6 0 -1.385220 -0.021475 -0.966723 10 1 0 -1.129191 0.586293 -1.821895 11 6 0 -2.799556 -0.198395 -0.560322 12 1 0 -3.483290 0.135823 -1.338433 13 1 0 -3.026317 0.364862 0.351280 14 1 0 -3.017922 -1.244649 -0.327172 15 8 0 1.532881 0.870832 0.041326 16 8 0 0.782708 1.969768 -0.454810 17 1 0 -0.033311 1.904104 0.064488 18 8 0 -0.501325 -0.813997 1.152169 19 8 0 -0.627857 0.508607 1.679965 20 1 0 0.282133 0.689584 1.944732 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0922778 1.2505271 1.1556010 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 519.7949374206 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 519.7826052993 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.89D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-15-p417.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 -0.005018 0.000051 -0.000611 Ang= -0.58 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) = -497.837318220 A.U. after 11 cycles NFock= 11 Conv=0.54D-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 -0.000028460 -0.000044946 -0.000030997 2 6 0.000009827 0.000055240 0.000014484 3 1 0.000001100 -0.000004052 0.000059311 4 1 0.000067862 0.000017957 -0.000014445 5 6 -0.000000643 -0.000012551 -0.000042370 6 1 0.000012887 -0.000031733 -0.000088546 7 6 0.000023799 -0.000087909 0.000007380 8 1 -0.000074713 0.000013136 0.000024527 9 6 0.000028830 0.000001102 -0.000155580 10 1 -0.000026587 0.000019786 -0.000073051 11 6 -0.000015521 0.000051420 -0.000030822 12 1 -0.000037580 0.000024666 -0.000023672 13 1 0.000019045 -0.000006458 0.000098643 14 1 -0.000057996 -0.000124962 -0.000009694 15 8 -0.000109933 0.000215186 -0.000007507 16 8 0.000260234 -0.000108167 -0.000015917 17 1 -0.000099326 -0.000019195 0.000104826 18 8 -0.000025267 0.000289348 0.000230708 19 8 -0.000166620 -0.000319407 -0.000105448 20 1 0.000219064 0.000071540 0.000058168 ------------------------------------------------------------------- Cartesian Forces: Max 0.000319407 RMS 0.000100242 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000254151 RMS 0.000069408 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 5 4 6 7 8 9 10 11 12 13 14 DE= -3.68D-06 DEPred=-2.82D-06 R= 1.31D+00 TightC=F SS= 1.41D+00 RLast= 5.16D-02 DXNew= 4.0296D-01 1.5468D-01 Trust test= 1.31D+00 RLast= 5.16D-02 DXMaxT set to 2.40D-01 ITU= 1 1 1 1 1 1 -1 1 0 -1 0 -1 1 0 Eigenvalues --- 0.00065 0.00407 0.00476 0.00797 0.00896 Eigenvalues --- 0.01467 0.01769 0.02252 0.04068 0.04711 Eigenvalues --- 0.05172 0.05607 0.05699 0.05743 0.06240 Eigenvalues --- 0.07124 0.07299 0.08147 0.08624 0.15890 Eigenvalues --- 0.15942 0.15998 0.16008 0.16012 0.16082 Eigenvalues --- 0.16122 0.16743 0.17281 0.19720 0.20823 Eigenvalues --- 0.22292 0.22848 0.25182 0.27698 0.30479 Eigenvalues --- 0.32717 0.33150 0.33313 0.33445 0.33762 Eigenvalues --- 0.33959 0.34177 0.34192 0.34294 0.34374 Eigenvalues --- 0.34719 0.35639 0.36988 0.38469 0.42229 Eigenvalues --- 0.46720 0.49386 0.52306 0.71772 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-7.65177535D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.94025 -0.91653 -0.16129 0.08197 0.05560 Iteration 1 RMS(Cart)= 0.00791679 RMS(Int)= 0.00007135 Iteration 2 RMS(Cart)= 0.00007393 RMS(Int)= 0.00000060 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000060 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05814 0.00006 -0.00007 -0.00004 -0.00011 2.05803 R2 2.05873 0.00006 -0.00003 -0.00006 -0.00009 2.05864 R3 2.05569 0.00007 -0.00006 -0.00001 -0.00007 2.05562 R4 2.86557 0.00003 0.00008 0.00003 0.00011 2.86568 R5 2.06758 0.00009 -0.00004 -0.00007 -0.00011 2.06747 R6 2.91306 0.00013 0.00014 0.00017 0.00031 2.91337 R7 2.68813 0.00012 -0.00024 -0.00014 -0.00038 2.68775 R8 2.08062 -0.00001 0.00018 -0.00007 0.00011 2.08073 R9 2.80477 0.00016 -0.00020 -0.00015 -0.00036 2.80441 R10 2.70640 0.00018 -0.00024 0.00022 -0.00002 2.70638 R11 2.04077 0.00007 0.00011 -0.00002 0.00009 2.04087 R12 2.80088 0.00010 -0.00007 0.00003 -0.00005 2.80084 R13 2.05681 0.00005 -0.00020 -0.00014 -0.00034 2.05647 R14 2.06983 0.00006 -0.00021 -0.00016 -0.00037 2.06946 R15 2.06723 0.00012 0.00020 0.00020 0.00040 2.06764 R16 2.68353 -0.00022 -0.00002 0.00005 0.00003 2.68356 R17 1.83203 0.00014 -0.00013 -0.00003 -0.00017 1.83186 R18 2.70162 -0.00025 -0.00006 0.00022 0.00016 2.70178 R19 1.82330 0.00024 0.00008 -0.00009 -0.00001 1.82329 A1 1.89185 0.00001 -0.00002 0.00005 0.00003 1.89188 A2 1.89557 0.00001 0.00003 0.00000 0.00003 1.89560 A3 1.91694 -0.00004 -0.00002 -0.00012 -0.00014 1.91679 A4 1.90234 -0.00001 0.00002 0.00000 0.00003 1.90237 A5 1.93147 0.00001 0.00003 -0.00007 -0.00004 1.93143 A6 1.92495 0.00001 -0.00004 0.00015 0.00011 1.92506 A7 1.92881 -0.00001 0.00001 -0.00003 -0.00003 1.92878 A8 1.95560 0.00001 -0.00017 0.00017 0.00000 1.95560 A9 1.82544 -0.00006 0.00055 0.00005 0.00060 1.82605 A10 1.89159 0.00000 0.00025 0.00010 0.00035 1.89194 A11 1.89453 0.00003 0.00005 -0.00018 -0.00013 1.89441 A12 1.96690 0.00003 -0.00069 -0.00012 -0.00081 1.96609 A13 1.85637 0.00005 -0.00018 0.00038 0.00020 1.85657 A14 2.01816 0.00003 -0.00023 0.00002 -0.00021 2.01795 A15 1.95289 -0.00008 -0.00045 -0.00029 -0.00074 1.95215 A16 1.90106 -0.00006 0.00023 -0.00001 0.00022 1.90127 A17 1.74180 0.00000 0.00056 -0.00017 0.00039 1.74219 A18 1.96813 0.00005 0.00020 0.00008 0.00028 1.96841 A19 2.06987 0.00010 -0.00091 -0.00022 -0.00113 2.06874 A20 2.10431 -0.00010 0.00046 0.00002 0.00048 2.10479 A21 2.10660 0.00000 -0.00004 0.00008 0.00004 2.10665 A22 1.94633 0.00002 0.00001 0.00014 0.00015 1.94648 A23 1.94376 -0.00002 -0.00009 -0.00013 -0.00022 1.94354 A24 1.94237 0.00002 -0.00009 -0.00010 -0.00019 1.94218 A25 1.88287 0.00002 0.00060 0.00053 0.00113 1.88401 A26 1.89722 -0.00003 -0.00022 -0.00033 -0.00055 1.89667 A27 1.84743 -0.00001 -0.00021 -0.00010 -0.00031 1.84712 A28 1.91524 0.00008 0.00027 -0.00021 0.00007 1.91531 A29 1.77736 -0.00008 0.00086 -0.00018 0.00067 1.77803 A30 1.91543 -0.00001 0.00020 0.00000 0.00020 1.91563 A31 1.76334 0.00003 0.00010 0.00058 0.00068 1.76402 D1 -1.00049 0.00000 -0.00032 -0.00021 -0.00053 -1.00102 D2 1.11102 0.00000 -0.00010 0.00000 -0.00010 1.11092 D3 -3.03621 0.00000 -0.00068 -0.00001 -0.00070 -3.03690 D4 -3.08862 0.00000 -0.00029 -0.00015 -0.00044 -3.08906 D5 -0.97711 0.00000 -0.00008 0.00007 -0.00001 -0.97713 D6 1.15885 0.00001 -0.00066 0.00005 -0.00061 1.15824 D7 1.08815 -0.00001 -0.00031 -0.00020 -0.00052 1.08764 D8 -3.08352 -0.00001 -0.00010 0.00001 -0.00009 -3.08361 D9 -0.94756 0.00000 -0.00068 0.00000 -0.00068 -0.94824 D10 -0.73300 -0.00001 -0.00210 0.00030 -0.00180 -0.73480 D11 -2.84567 0.00000 -0.00211 0.00002 -0.00209 -2.84776 D12 1.15206 -0.00002 -0.00174 0.00017 -0.00157 1.15049 D13 1.39988 -0.00002 -0.00203 0.00043 -0.00160 1.39828 D14 -0.71279 0.00000 -0.00204 0.00015 -0.00189 -0.71467 D15 -2.99824 -0.00002 -0.00167 0.00030 -0.00137 -2.99961 D16 -2.78625 0.00003 -0.00223 0.00020 -0.00203 -2.78828 D17 1.38426 0.00005 -0.00224 -0.00008 -0.00231 1.38195 D18 -0.90119 0.00003 -0.00187 0.00007 -0.00180 -0.90299 D19 2.96710 -0.00002 -0.00139 -0.00047 -0.00187 2.96523 D20 0.90784 0.00001 -0.00171 -0.00038 -0.00209 0.90576 D21 -1.18751 -0.00003 -0.00163 -0.00030 -0.00193 -1.18944 D22 0.23610 -0.00001 0.01020 0.00043 0.01063 0.24673 D23 -2.97939 0.00000 0.00318 -0.00143 0.00175 -2.97764 D24 -1.85230 -0.00005 0.01042 -0.00006 0.01036 -1.84194 D25 1.21540 -0.00004 0.00340 -0.00192 0.00148 1.21688 D26 2.51429 -0.00005 0.00951 0.00011 0.00962 2.52391 D27 -0.70120 -0.00004 0.00249 -0.00175 0.00074 -0.70046 D28 1.32099 -0.00002 0.00044 -0.00026 0.00018 1.32117 D29 -3.00432 0.00001 0.00036 -0.00002 0.00034 -3.00397 D30 -0.98973 -0.00004 0.00101 -0.00009 0.00092 -0.98882 D31 -2.82738 -0.00004 -0.00900 -0.01051 -0.01950 -2.84689 D32 1.35138 -0.00007 -0.00971 -0.01119 -0.02090 1.33048 D33 -0.70558 -0.00006 -0.00933 -0.01091 -0.02024 -0.72582 D34 0.23876 -0.00003 -0.01621 -0.01242 -0.02863 0.21013 D35 -1.86567 -0.00006 -0.01692 -0.01311 -0.03003 -1.89569 D36 2.36056 -0.00005 -0.01654 -0.01283 -0.02937 2.33119 D37 1.44996 0.00001 -0.00467 0.00152 -0.00315 1.44681 D38 -1.64320 0.00000 0.00701 -0.00074 0.00627 -1.63693 Item Value Threshold Converged? Maximum Force 0.000254 0.000450 YES RMS Force 0.000069 0.000300 YES Maximum Displacement 0.040975 0.001800 NO RMS Displacement 0.007916 0.001200 NO Predicted change in Energy=-2.482588D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.977020 -2.408890 -0.314459 2 6 0 2.146575 -1.397074 0.050975 3 1 0 2.067779 -1.406226 1.137470 4 1 0 3.152292 -1.091008 -0.228559 5 6 0 1.123131 -0.454310 -0.551837 6 1 0 1.168504 -0.487076 -1.644463 7 6 0 -0.313357 -0.802750 -0.113772 8 1 0 -0.393947 -1.899964 -0.158415 9 6 0 -1.396831 -0.206537 -0.934114 10 1 0 -1.141998 0.222899 -1.891716 11 6 0 -2.810073 -0.294604 -0.496247 12 1 0 -3.495582 -0.085908 -1.315263 13 1 0 -3.022526 0.414666 0.310641 14 1 0 -3.039321 -1.284861 -0.091284 15 8 0 1.528626 0.839061 -0.120914 16 8 0 0.782893 1.830518 -0.811938 17 1 0 -0.033601 1.865440 -0.290578 18 8 0 -0.506083 -0.600627 1.290887 19 8 0 -0.623097 0.797401 1.566430 20 1 0 0.290145 1.020525 1.783529 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089065 0.000000 3 H 1.766824 1.089387 0.000000 4 H 1.767896 1.087788 1.772447 0.000000 5 C 2.146126 1.516452 2.156910 2.151137 0.000000 6 H 2.473050 2.158525 3.064748 2.510962 1.094059 7 C 2.804601 2.536065 2.756737 3.479510 1.541690 8 H 2.429988 2.598268 2.825454 3.638014 2.132186 9 C 4.076420 3.865683 4.211204 4.687710 2.560807 10 H 4.375195 4.148865 4.704539 4.788880 2.717480 11 C 5.236365 5.107177 5.262906 6.021273 3.936838 12 H 6.028867 5.951446 6.221746 6.810682 4.695854 13 H 5.775697 5.483560 5.469049 6.378571 4.322667 14 H 5.145574 5.189060 5.254240 6.196168 4.269417 15 O 3.284464 2.326308 2.629740 2.524490 1.422298 16 O 4.432382 3.608546 3.990945 3.806534 2.324619 17 H 4.723670 3.938759 4.142332 4.346763 2.605288 18 O 3.465942 3.034519 2.701350 3.991604 2.464016 19 O 4.536371 3.844920 3.504397 4.587117 3.017142 20 H 4.359815 3.506118 3.076767 4.086436 2.884950 6 7 8 9 10 6 H 0.000000 7 C 2.153735 0.000000 8 H 2.577954 1.101074 0.000000 9 C 2.676611 1.484031 2.115462 0.000000 10 H 2.429737 2.213524 2.840856 1.079981 0.000000 11 C 4.145422 2.576450 2.920441 1.482139 2.235535 12 H 4.692868 3.476205 3.774816 2.136488 2.442748 13 H 4.711719 3.000304 3.533688 2.139670 2.902332 14 H 4.555723 2.768360 2.716774 2.137970 3.019061 15 O 2.051714 2.467488 3.346633 3.211365 3.263070 16 O 2.492596 2.936546 3.965923 2.985921 2.730488 17 H 2.968567 2.688636 3.784915 2.562348 2.547573 18 O 3.381333 1.432154 1.949699 2.428861 3.348364 19 O 3.894811 2.340835 3.209888 2.803440 3.543739 20 H 3.846492 2.699686 3.573287 3.425953 4.024260 11 12 13 14 15 11 C 0.000000 12 H 1.088238 0.000000 13 H 1.095111 1.765763 0.000000 14 H 1.094147 1.773072 1.746487 0.000000 15 O 4.500042 5.246399 4.591223 5.037664 0.000000 16 O 4.186313 4.715016 4.212604 4.983397 1.420077 17 H 3.523761 4.104029 3.376371 4.358723 1.876910 18 O 2.931871 3.999257 2.885166 2.965783 2.864598 19 O 3.198434 4.163600 2.735096 3.594714 2.734735 20 H 4.066731 5.015819 3.675630 4.462631 2.278961 16 17 18 19 20 16 O 0.000000 17 H 0.969381 0.000000 18 O 3.463207 2.967449 0.000000 19 O 2.949708 2.221867 1.429720 0.000000 20 H 2.763212 2.262877 1.872114 0.964846 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 2.001346 -2.275943 -0.762583 2 6 0 2.162677 -1.351902 -0.209246 3 1 0 2.079708 -1.569487 0.854961 4 1 0 3.167398 -0.992082 -0.419834 5 6 0 1.135283 -0.317114 -0.625541 6 1 0 1.185135 -0.139690 -1.703966 7 6 0 -0.300530 -0.751410 -0.269680 8 1 0 -0.373576 -1.820201 -0.524072 9 6 0 -1.384776 -0.015427 -0.966160 10 1 0 -1.129101 0.590988 -1.822460 11 6 0 -2.799092 -0.194002 -0.560502 12 1 0 -3.482788 0.163720 -1.327872 13 1 0 -3.019446 0.346300 0.366205 14 1 0 -3.023262 -1.244820 -0.353892 15 8 0 1.530401 0.872096 0.047208 16 8 0 0.780728 1.973196 -0.444918 17 1 0 -0.038009 1.902821 0.069296 18 8 0 -0.500084 -0.823253 1.146682 19 8 0 -0.627556 0.495387 1.684305 20 1 0 0.283314 0.678120 1.944789 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0919758 1.2510046 1.1559425 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 519.8277378950 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 519.8154046967 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.90D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-15-p417.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.003314 -0.000064 -0.000308 Ang= -0.38 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) = -497.837323505 A.U. after 11 cycles NFock= 11 Conv=0.60D-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 -0.000034266 -0.000079718 -0.000039889 2 6 -0.000031922 0.000133081 0.000015469 3 1 0.000002873 -0.000011288 0.000084864 4 1 0.000083229 0.000033401 -0.000027016 5 6 -0.000125588 -0.000146934 -0.000084527 6 1 0.000006807 -0.000046104 -0.000124095 7 6 0.000158680 -0.000094597 0.000161737 8 1 -0.000062011 0.000022989 0.000032651 9 6 0.000001784 0.000073424 -0.000319748 10 1 -0.000045556 0.000019313 -0.000061247 11 6 0.000033263 0.000030370 0.000044448 12 1 -0.000062063 0.000025728 -0.000054901 13 1 -0.000000705 0.000015063 0.000112224 14 1 -0.000068733 -0.000147135 -0.000003387 15 8 -0.000011446 0.000353008 0.000032793 16 8 0.000359584 -0.000124153 -0.000087613 17 1 -0.000158377 -0.000034083 0.000206143 18 8 -0.000043210 0.000347674 0.000234720 19 8 -0.000265367 -0.000396932 -0.000176947 20 1 0.000263023 0.000026892 0.000054320 ------------------------------------------------------------------- Cartesian Forces: Max 0.000396932 RMS 0.000141038 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000383010 RMS 0.000099316 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 5 4 6 7 8 9 10 11 12 13 14 15 DE= -5.28D-06 DEPred=-2.48D-06 R= 2.13D+00 TightC=F SS= 1.41D+00 RLast= 6.50D-02 DXNew= 4.0296D-01 1.9515D-01 Trust test= 2.13D+00 RLast= 6.50D-02 DXMaxT set to 2.40D-01 ITU= 1 1 1 1 1 1 1 -1 1 0 -1 0 -1 1 0 Eigenvalues --- 0.00034 0.00297 0.00408 0.00797 0.00896 Eigenvalues --- 0.01441 0.01862 0.02240 0.04068 0.04713 Eigenvalues --- 0.05169 0.05610 0.05700 0.05746 0.06214 Eigenvalues --- 0.07115 0.07307 0.08153 0.08578 0.15858 Eigenvalues --- 0.15959 0.15998 0.16010 0.16039 0.16057 Eigenvalues --- 0.16126 0.16811 0.17256 0.19848 0.20911 Eigenvalues --- 0.22326 0.22876 0.26521 0.27921 0.30498 Eigenvalues --- 0.32969 0.33237 0.33303 0.33466 0.33767 Eigenvalues --- 0.33971 0.34174 0.34219 0.34314 0.34620 Eigenvalues --- 0.34805 0.35786 0.36868 0.38511 0.42255 Eigenvalues --- 0.48733 0.49154 0.52914 0.89132 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-1.28162221D-06. DidBck=F Rises=F RFO-DIIS coefs: 3.19832 -2.35285 0.10249 -0.08110 0.13314 Iteration 1 RMS(Cart)= 0.02165605 RMS(Int)= 0.00057344 Iteration 2 RMS(Cart)= 0.00059271 RMS(Int)= 0.00001119 Iteration 3 RMS(Cart)= 0.00000034 RMS(Int)= 0.00001119 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05803 0.00009 -0.00017 0.00010 -0.00007 2.05796 R2 2.05864 0.00008 -0.00013 0.00007 -0.00006 2.05858 R3 2.05562 0.00009 -0.00008 0.00004 -0.00005 2.05557 R4 2.86568 -0.00002 0.00025 -0.00006 0.00020 2.86588 R5 2.06747 0.00013 -0.00015 0.00008 -0.00008 2.06740 R6 2.91337 0.00011 0.00070 -0.00004 0.00066 2.91403 R7 2.68775 0.00027 -0.00071 0.00030 -0.00040 2.68735 R8 2.08073 -0.00002 0.00016 0.00005 0.00022 2.08094 R9 2.80441 0.00027 -0.00062 0.00027 -0.00035 2.80406 R10 2.70638 0.00011 0.00024 -0.00022 0.00002 2.70640 R11 2.04087 0.00005 0.00024 -0.00006 0.00018 2.04104 R12 2.80084 0.00013 -0.00005 0.00012 0.00007 2.80091 R13 2.05647 0.00008 -0.00063 -0.00007 -0.00070 2.05577 R14 2.06946 0.00009 -0.00066 -0.00017 -0.00082 2.06864 R15 2.06764 0.00015 0.00088 0.00046 0.00135 2.06898 R16 2.68356 -0.00027 -0.00012 0.00009 -0.00003 2.68353 R17 1.83186 0.00024 -0.00024 0.00015 -0.00009 1.83177 R18 2.70178 -0.00038 0.00003 -0.00036 -0.00033 2.70145 R19 1.82329 0.00027 0.00012 -0.00004 0.00008 1.82337 A1 1.89188 0.00000 0.00006 -0.00005 0.00002 1.89189 A2 1.89560 0.00002 0.00008 -0.00002 0.00006 1.89566 A3 1.91679 -0.00004 -0.00036 0.00013 -0.00023 1.91656 A4 1.90237 0.00000 0.00007 -0.00001 0.00005 1.90242 A5 1.93143 0.00003 -0.00008 0.00005 -0.00002 1.93140 A6 1.92506 -0.00001 0.00023 -0.00010 0.00013 1.92520 A7 1.92878 0.00002 -0.00005 -0.00002 -0.00007 1.92871 A8 1.95560 0.00000 -0.00001 -0.00009 -0.00010 1.95550 A9 1.82605 -0.00015 0.00115 -0.00009 0.00106 1.82711 A10 1.89194 -0.00004 0.00071 -0.00013 0.00058 1.89251 A11 1.89441 0.00003 -0.00020 0.00009 -0.00012 1.89429 A12 1.96609 0.00014 -0.00161 0.00025 -0.00136 1.96473 A13 1.85657 0.00001 0.00067 -0.00034 0.00033 1.85690 A14 2.01795 0.00004 -0.00043 0.00011 -0.00032 2.01762 A15 1.95215 0.00003 -0.00153 0.00044 -0.00108 1.95107 A16 1.90127 -0.00004 0.00031 -0.00004 0.00027 1.90154 A17 1.74219 -0.00001 0.00070 -0.00019 0.00052 1.74270 A18 1.96841 -0.00003 0.00055 -0.00008 0.00047 1.96888 A19 2.06874 0.00017 -0.00187 -0.00028 -0.00220 2.06654 A20 2.10479 -0.00021 0.00068 -0.00054 0.00008 2.10487 A21 2.10665 0.00004 0.00005 0.00040 0.00039 2.10703 A22 1.94648 0.00001 0.00036 0.00003 0.00038 1.94686 A23 1.94354 0.00000 -0.00053 0.00011 -0.00042 1.94312 A24 1.94218 0.00002 -0.00037 -0.00010 -0.00047 1.94170 A25 1.88401 0.00001 0.00229 0.00078 0.00307 1.88708 A26 1.89667 -0.00004 -0.00114 -0.00067 -0.00181 1.89486 A27 1.84712 -0.00001 -0.00060 -0.00014 -0.00075 1.84637 A28 1.91531 0.00011 0.00017 0.00005 0.00021 1.91552 A29 1.77803 -0.00017 0.00126 0.00005 0.00131 1.77934 A30 1.91563 -0.00012 0.00046 -0.00033 0.00014 1.91577 A31 1.76402 -0.00007 0.00143 -0.00085 0.00057 1.76459 D1 -1.00102 0.00000 -0.00111 -0.00011 -0.00122 -1.00224 D2 1.11092 -0.00003 -0.00025 -0.00035 -0.00060 1.11031 D3 -3.03690 0.00004 -0.00148 -0.00016 -0.00163 -3.03854 D4 -3.08906 0.00000 -0.00091 -0.00017 -0.00108 -3.09014 D5 -0.97713 -0.00003 -0.00005 -0.00041 -0.00046 -0.97759 D6 1.15824 0.00004 -0.00127 -0.00021 -0.00149 1.15675 D7 1.08764 -0.00001 -0.00109 -0.00012 -0.00121 1.08643 D8 -3.08361 -0.00004 -0.00024 -0.00036 -0.00059 -3.08421 D9 -0.94824 0.00003 -0.00146 -0.00016 -0.00163 -0.94987 D10 -0.73480 -0.00003 -0.00320 0.00021 -0.00299 -0.73780 D11 -2.84776 0.00000 -0.00382 0.00044 -0.00337 -2.85113 D12 1.15049 -0.00002 -0.00271 0.00001 -0.00270 1.14779 D13 1.39828 -0.00003 -0.00279 0.00004 -0.00275 1.39553 D14 -0.71467 0.00000 -0.00340 0.00027 -0.00313 -0.71780 D15 -2.99961 -0.00002 -0.00230 -0.00015 -0.00246 -3.00207 D16 -2.78828 0.00007 -0.00358 0.00022 -0.00336 -2.79165 D17 1.38195 0.00010 -0.00420 0.00045 -0.00374 1.37821 D18 -0.90299 0.00008 -0.00309 0.00002 -0.00307 -0.90606 D19 2.96523 0.00000 -0.00312 0.00088 -0.00224 2.96299 D20 0.90576 0.00005 -0.00356 0.00091 -0.00265 0.90310 D21 -1.18944 -0.00001 -0.00329 0.00085 -0.00244 -1.19188 D22 0.24673 -0.00004 0.01702 0.00560 0.02261 0.26934 D23 -2.97764 -0.00003 0.00165 -0.00006 0.00160 -2.97604 D24 -1.84194 -0.00005 0.01621 0.00600 0.02220 -1.81974 D25 1.21688 -0.00004 0.00084 0.00034 0.00119 1.21807 D26 2.52391 0.00000 0.01491 0.00628 0.02118 2.54509 D27 -0.70046 0.00001 -0.00046 0.00062 0.00017 -0.70029 D28 1.32117 0.00002 0.00059 0.00038 0.00096 1.32214 D29 -3.00397 0.00004 0.00116 0.00006 0.00122 -3.00275 D30 -0.98882 -0.00003 0.00212 -0.00012 0.00200 -0.98682 D31 -2.84689 -0.00004 -0.04055 -0.01579 -0.05633 -2.90321 D32 1.33048 -0.00006 -0.04335 -0.01687 -0.06022 1.27026 D33 -0.72582 -0.00006 -0.04201 -0.01669 -0.05870 -0.78452 D34 0.21013 -0.00002 -0.05635 -0.02160 -0.07795 0.13217 D35 -1.89569 -0.00005 -0.05915 -0.02269 -0.08185 -1.97754 D36 2.33119 -0.00005 -0.05782 -0.02251 -0.08033 2.25086 D37 1.44681 0.00006 -0.00490 -0.00177 -0.00668 1.44013 D38 -1.63693 0.00000 0.00945 0.00053 0.00998 -1.62696 Item Value Threshold Converged? Maximum Force 0.000383 0.000450 YES RMS Force 0.000099 0.000300 YES Maximum Displacement 0.108244 0.001800 NO RMS Displacement 0.021651 0.001200 NO Predicted change in Energy=-6.299933D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.978186 -2.407507 -0.305827 2 6 0 2.147260 -1.394409 0.056149 3 1 0 2.067962 -1.399785 1.142601 4 1 0 3.152946 -1.088927 -0.224037 5 6 0 1.123457 -0.454304 -0.550460 6 1 0 1.170142 -0.490106 -1.642896 7 6 0 -0.313354 -0.802653 -0.112154 8 1 0 -0.394297 -1.899976 -0.156256 9 6 0 -1.396375 -0.206219 -0.932597 10 1 0 -1.142451 0.203495 -1.899147 11 6 0 -2.809581 -0.292028 -0.494045 12 1 0 -3.493967 -0.028628 -1.297594 13 1 0 -3.005166 0.374526 0.351984 14 1 0 -3.055603 -1.299384 -0.142730 15 8 0 1.525600 0.841035 -0.123022 16 8 0 0.781098 1.829079 -0.820206 17 1 0 -0.040184 1.861262 -0.306334 18 8 0 -0.504714 -0.599138 1.292502 19 8 0 -0.622610 0.798884 1.566787 20 1 0 0.292200 1.025460 1.773652 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089027 0.000000 3 H 1.766778 1.089355 0.000000 4 H 1.767881 1.087763 1.772434 0.000000 5 C 2.146022 1.516557 2.156961 2.151308 0.000000 6 H 2.473280 2.158536 3.064734 2.510630 1.094019 7 C 2.804322 2.536359 2.757108 3.479900 1.542039 8 H 2.430768 2.600043 2.828417 3.639413 2.132825 9 C 4.077520 3.866104 4.211019 4.688022 2.560689 10 H 4.369711 4.147128 4.704199 4.788192 2.717718 11 C 5.237690 5.107664 5.262715 6.021602 3.936789 12 H 6.048730 5.959985 6.226531 6.816027 4.696809 13 H 5.745104 5.455652 5.432301 6.355773 4.306611 14 H 5.156896 5.207529 5.283283 6.212647 4.283101 15 O 3.285007 2.327181 2.630063 2.526502 1.422085 16 O 4.432410 3.609053 3.991765 3.807340 2.324609 17 H 4.721886 3.938997 4.144650 4.348157 2.602980 18 O 3.462607 3.032159 2.698549 3.989769 2.463418 19 O 4.533405 3.842491 3.500466 4.585380 3.016947 20 H 4.353394 3.499546 3.071379 4.079860 2.877879 6 7 8 9 10 6 H 0.000000 7 C 2.154441 0.000000 8 H 2.577848 1.101188 0.000000 9 C 2.678082 1.483844 2.115580 0.000000 10 H 2.427927 2.212030 2.832313 1.080074 0.000000 11 C 4.146961 2.576379 2.921164 1.482175 2.235883 12 H 4.699586 3.481478 3.796388 2.136506 2.438314 13 H 4.707476 2.974396 3.499758 2.139071 2.926867 14 H 4.556572 2.787043 2.728268 2.138210 3.000633 15 O 2.051415 2.466492 3.346678 3.207817 3.267962 16 O 2.491344 2.936865 3.965884 2.982693 2.739832 17 H 2.963144 2.684916 3.780851 2.550674 2.549556 18 O 3.381359 1.432165 1.950198 2.429097 3.352246 19 O 3.895834 2.340812 3.210117 2.802831 3.554914 20 H 3.839339 2.695358 3.571274 3.419372 4.027816 11 12 13 14 15 11 C 0.000000 12 H 1.087867 0.000000 13 H 1.094675 1.767078 0.000000 14 H 1.094859 1.772201 1.746213 0.000000 15 O 4.496141 5.228001 4.579422 5.056601 0.000000 16 O 4.183115 4.685633 4.222032 4.996652 1.420063 17 H 3.513041 4.059914 3.381551 4.371408 1.877804 18 O 2.932317 3.996213 2.843389 3.009531 2.863561 19 O 3.196867 4.139341 2.707840 3.639317 2.733503 20 H 4.061930 4.987857 3.649313 4.503910 2.269948 16 17 18 19 20 16 O 0.000000 17 H 0.969332 0.000000 18 O 3.465989 2.970797 0.000000 19 O 2.954561 2.230796 1.429544 0.000000 20 H 2.759153 2.266140 1.872403 0.964888 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 2.003741 -2.266965 -0.780606 2 6 0 2.164115 -1.347496 -0.219504 3 1 0 2.080606 -1.573971 0.842772 4 1 0 3.168671 -0.985197 -0.426472 5 6 0 1.135969 -0.310165 -0.627921 6 1 0 1.187186 -0.122997 -1.704593 7 6 0 -0.300007 -0.749248 -0.277120 8 1 0 -0.372893 -1.815213 -0.543621 9 6 0 -1.384064 -0.005343 -0.965031 10 1 0 -1.129308 0.593760 -1.826851 11 6 0 -2.798324 -0.187269 -0.560536 12 1 0 -3.481433 0.229608 -1.297442 13 1 0 -3.002002 0.292278 0.402200 14 1 0 -3.038478 -1.246505 -0.422468 15 8 0 1.527122 0.873809 0.055840 16 8 0 0.778277 1.978221 -0.430046 17 1 0 -0.045220 1.900215 0.075297 18 8 0 -0.498322 -0.836535 1.138560 19 8 0 -0.627330 0.475848 1.690467 20 1 0 0.285013 0.661375 1.943882 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0915186 1.2517306 1.1564211 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 519.8787349228 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 519.8664033372 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.91D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-15-p417.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 -0.005164 -0.000098 -0.000341 Ang= -0.59 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) = -497.837334722 A.U. after 12 cycles NFock= 12 Conv=0.69D-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 -0.000036143 -0.000099363 -0.000046219 2 6 -0.000081284 0.000256041 0.000018174 3 1 0.000004677 -0.000019060 0.000095296 4 1 0.000092396 0.000048276 -0.000037193 5 6 -0.000356233 -0.000332182 -0.000130566 6 1 -0.000008055 -0.000057094 -0.000147766 7 6 0.000355919 -0.000155109 0.000409649 8 1 -0.000023104 0.000034856 0.000013378 9 6 -0.000060672 0.000194628 -0.000480132 10 1 -0.000073950 0.000013880 -0.000038069 11 6 0.000123698 -0.000013906 0.000210871 12 1 -0.000105397 0.000024076 -0.000102826 13 1 -0.000030312 0.000037298 0.000067535 14 1 -0.000074702 -0.000147761 -0.000033440 15 8 0.000086330 0.000505388 0.000151323 16 8 0.000454950 -0.000150726 -0.000222959 17 1 -0.000184253 -0.000059850 0.000330094 18 8 -0.000090830 0.000274410 0.000104368 19 8 -0.000299007 -0.000382205 -0.000183956 20 1 0.000305971 0.000028402 0.000022439 ------------------------------------------------------------------- Cartesian Forces: Max 0.000505388 RMS 0.000194707 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000444523 RMS 0.000135412 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 2 5 4 6 7 8 9 10 11 12 13 14 15 16 DE= -1.12D-05 DEPred=-6.30D-06 R= 1.78D+00 TightC=F SS= 1.41D+00 RLast= 1.77D-01 DXNew= 4.0296D-01 5.3015D-01 Trust test= 1.78D+00 RLast= 1.77D-01 DXMaxT set to 4.03D-01 ITU= 1 1 1 1 1 1 1 1 -1 1 0 -1 0 -1 1 0 Eigenvalues --- 0.00021 0.00233 0.00408 0.00810 0.00902 Eigenvalues --- 0.01429 0.01871 0.02323 0.04118 0.04768 Eigenvalues --- 0.05184 0.05633 0.05731 0.05807 0.06426 Eigenvalues --- 0.07109 0.07369 0.08164 0.08580 0.15812 Eigenvalues --- 0.15966 0.15995 0.16008 0.16049 0.16054 Eigenvalues --- 0.16134 0.16849 0.17122 0.19916 0.20815 Eigenvalues --- 0.22406 0.22841 0.26688 0.27700 0.30579 Eigenvalues --- 0.32990 0.33271 0.33454 0.33548 0.33772 Eigenvalues --- 0.33995 0.34134 0.34218 0.34304 0.34485 Eigenvalues --- 0.34957 0.35677 0.36865 0.38805 0.42569 Eigenvalues --- 0.48354 0.49032 0.52954 0.84372 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-2.06961543D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.08112 -1.01933 -0.74706 0.13673 0.54854 Iteration 1 RMS(Cart)= 0.02471279 RMS(Int)= 0.00076620 Iteration 2 RMS(Cart)= 0.00079215 RMS(Int)= 0.00000228 Iteration 3 RMS(Cart)= 0.00000059 RMS(Int)= 0.00000223 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05796 0.00011 0.00009 0.00003 0.00012 2.05808 R2 2.05858 0.00010 0.00005 0.00005 0.00010 2.05868 R3 2.05557 0.00011 0.00009 0.00003 0.00012 2.05569 R4 2.86588 -0.00011 0.00016 -0.00027 -0.00012 2.86576 R5 2.06740 0.00015 0.00009 0.00007 0.00016 2.06755 R6 2.91403 -0.00001 0.00070 -0.00068 0.00002 2.91405 R7 2.68735 0.00044 -0.00003 0.00041 0.00039 2.68774 R8 2.08094 -0.00003 -0.00003 0.00011 0.00008 2.08103 R9 2.80406 0.00042 0.00004 0.00060 0.00064 2.80470 R10 2.70640 -0.00006 0.00072 -0.00078 -0.00006 2.70634 R11 2.04104 0.00002 0.00014 -0.00004 0.00010 2.04115 R12 2.80091 0.00013 0.00023 -0.00004 0.00019 2.80109 R13 2.05577 0.00015 -0.00047 0.00010 -0.00036 2.05541 R14 2.06864 0.00008 -0.00052 -0.00035 -0.00087 2.06776 R15 2.06898 0.00014 0.00135 0.00033 0.00168 2.07066 R16 2.68353 -0.00034 -0.00028 -0.00028 -0.00056 2.68297 R17 1.83177 0.00033 0.00019 0.00004 0.00024 1.83201 R18 2.70145 -0.00038 -0.00076 -0.00005 -0.00081 2.70064 R19 1.82337 0.00030 0.00024 0.00014 0.00038 1.82376 A1 1.89189 0.00000 0.00007 -0.00013 -0.00006 1.89183 A2 1.89566 0.00002 0.00007 0.00000 0.00007 1.89573 A3 1.91656 -0.00003 -0.00031 0.00005 -0.00026 1.91630 A4 1.90242 0.00000 0.00005 0.00002 0.00007 1.90249 A5 1.93140 0.00004 -0.00004 0.00020 0.00016 1.93157 A6 1.92520 -0.00003 0.00016 -0.00015 0.00001 1.92521 A7 1.92871 0.00005 -0.00019 0.00027 0.00008 1.92878 A8 1.95550 0.00002 -0.00015 0.00016 0.00000 1.95551 A9 1.82711 -0.00029 0.00040 -0.00061 -0.00021 1.82690 A10 1.89251 -0.00009 0.00046 -0.00017 0.00028 1.89280 A11 1.89429 0.00005 0.00003 0.00013 0.00016 1.89445 A12 1.96473 0.00026 -0.00055 0.00023 -0.00032 1.96440 A13 1.85690 -0.00002 0.00086 -0.00084 0.00002 1.85692 A14 2.01762 0.00003 0.00004 -0.00033 -0.00028 2.01734 A15 1.95107 0.00008 -0.00091 0.00043 -0.00047 1.95060 A16 1.90154 -0.00003 -0.00034 0.00022 -0.00012 1.90142 A17 1.74270 0.00001 -0.00015 0.00078 0.00063 1.74333 A18 1.96888 -0.00007 0.00051 -0.00016 0.00035 1.96924 A19 2.06654 0.00022 -0.00082 -0.00033 -0.00116 2.06538 A20 2.10487 -0.00028 -0.00080 -0.00047 -0.00128 2.10359 A21 2.10703 0.00005 0.00036 0.00001 0.00036 2.10739 A22 1.94686 0.00000 0.00045 -0.00019 0.00026 1.94712 A23 1.94312 0.00003 -0.00045 0.00037 -0.00008 1.94304 A24 1.94170 0.00002 -0.00036 -0.00010 -0.00047 1.94123 A25 1.88708 -0.00001 0.00265 0.00045 0.00311 1.89018 A26 1.89486 -0.00005 -0.00176 -0.00094 -0.00270 1.89216 A27 1.84637 0.00001 -0.00054 0.00043 -0.00011 1.84626 A28 1.91552 0.00008 0.00033 -0.00060 -0.00026 1.91526 A29 1.77934 -0.00033 0.00049 -0.00047 0.00002 1.77936 A30 1.91577 -0.00025 0.00016 -0.00006 0.00010 1.91587 A31 1.76459 -0.00009 0.00049 0.00012 0.00061 1.76520 D1 -1.00224 0.00000 -0.00093 0.00011 -0.00082 -1.00306 D2 1.11031 -0.00006 -0.00059 0.00018 -0.00040 1.10991 D3 -3.03854 0.00008 -0.00109 0.00016 -0.00093 -3.03947 D4 -3.09014 0.00000 -0.00079 0.00012 -0.00068 -3.09082 D5 -0.97759 -0.00006 -0.00045 0.00019 -0.00026 -0.97785 D6 1.15675 0.00008 -0.00095 0.00017 -0.00079 1.15596 D7 1.08643 -0.00001 -0.00094 0.00005 -0.00088 1.08554 D8 -3.08421 -0.00007 -0.00059 0.00013 -0.00046 -3.08467 D9 -0.94987 0.00007 -0.00110 0.00010 -0.00099 -0.95086 D10 -0.73780 -0.00006 0.00026 -0.00297 -0.00272 -0.74051 D11 -2.85113 -0.00003 0.00003 -0.00243 -0.00240 -2.85353 D12 1.14779 -0.00003 0.00013 -0.00231 -0.00218 1.14561 D13 1.39553 -0.00004 0.00023 -0.00265 -0.00242 1.39311 D14 -0.71780 -0.00001 0.00000 -0.00211 -0.00211 -0.71991 D15 -3.00207 -0.00001 0.00010 -0.00199 -0.00189 -3.00396 D16 -2.79165 0.00012 0.00023 -0.00246 -0.00223 -2.79388 D17 1.37821 0.00016 0.00000 -0.00191 -0.00192 1.37629 D18 -0.90606 0.00015 0.00010 -0.00180 -0.00170 -0.90776 D19 2.96299 0.00001 -0.00178 0.00084 -0.00094 2.96205 D20 0.90310 0.00008 -0.00178 0.00078 -0.00100 0.90210 D21 -1.19188 -0.00001 -0.00202 0.00077 -0.00126 -1.19314 D22 0.26934 -0.00005 0.00727 0.00786 0.01514 0.28448 D23 -2.97604 -0.00006 -0.00463 -0.00078 -0.00541 -2.98145 D24 -1.81974 -0.00002 0.00638 0.00900 0.01539 -1.80435 D25 1.21807 -0.00003 -0.00552 0.00037 -0.00516 1.21291 D26 2.54509 0.00002 0.00649 0.00802 0.01452 2.55961 D27 -0.70029 0.00001 -0.00541 -0.00061 -0.00603 -0.70632 D28 1.32214 0.00002 -0.00057 -0.00060 -0.00118 1.32096 D29 -3.00275 0.00003 0.00001 -0.00102 -0.00101 -3.00376 D30 -0.98682 -0.00003 -0.00026 -0.00040 -0.00066 -0.98748 D31 -2.90321 -0.00001 -0.05216 -0.01113 -0.06329 -2.96650 D32 1.27026 -0.00001 -0.05555 -0.01183 -0.06739 1.20287 D33 -0.78452 -0.00006 -0.05435 -0.01254 -0.06690 -0.85142 D34 0.13217 -0.00001 -0.06445 -0.01998 -0.08443 0.04774 D35 -1.97754 -0.00002 -0.06784 -0.02069 -0.08853 -2.06607 D36 2.25086 -0.00006 -0.06664 -0.02140 -0.08803 2.16283 D37 1.44013 0.00014 -0.00282 0.00261 -0.00022 1.43991 D38 -1.62696 0.00007 0.00557 0.00403 0.00960 -1.61736 Item Value Threshold Converged? Maximum Force 0.000445 0.000450 YES RMS Force 0.000135 0.000300 YES Maximum Displacement 0.122001 0.001800 NO RMS Displacement 0.024711 0.001200 NO Predicted change in Energy=-4.387817D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.976201 -2.407044 -0.295341 2 6 0 2.146248 -1.392272 0.061637 3 1 0 2.067404 -1.392357 1.148188 4 1 0 3.152070 -1.088840 -0.220531 5 6 0 1.122814 -0.454653 -0.549274 6 1 0 1.169560 -0.495308 -1.641620 7 6 0 -0.314100 -0.800279 -0.109116 8 1 0 -0.396431 -1.897642 -0.150704 9 6 0 -1.396967 -0.204376 -0.930762 10 1 0 -1.144286 0.189430 -1.904285 11 6 0 -2.810336 -0.294169 -0.493195 12 1 0 -3.492494 0.029446 -1.276120 13 1 0 -2.991585 0.318361 0.395208 14 1 0 -3.072747 -1.318893 -0.207290 15 8 0 1.525462 0.842533 -0.127261 16 8 0 0.782324 1.827424 -0.829733 17 1 0 -0.039666 1.862312 -0.316933 18 8 0 -0.503709 -0.592534 1.295129 19 8 0 -0.618120 0.806045 1.565791 20 1 0 0.298908 1.033491 1.762585 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089088 0.000000 3 H 1.766829 1.089407 0.000000 4 H 1.768029 1.087827 1.772572 0.000000 5 C 2.145829 1.516496 2.157062 2.151312 0.000000 6 H 2.473433 2.158598 3.064938 2.510402 1.094101 7 C 2.803899 2.536321 2.757341 3.479944 1.542050 8 H 2.431007 2.601097 2.830710 3.640178 2.132881 9 C 4.078451 3.866565 4.211318 4.688330 2.560755 10 H 4.366670 4.146594 4.704741 4.788284 2.718573 11 C 5.235869 5.106995 5.262367 6.021306 3.936822 12 H 6.066716 5.967101 6.229869 6.820195 4.697204 13 H 5.708203 5.425390 5.393228 6.332759 4.291605 14 H 5.165627 5.226434 5.316378 6.229080 4.297277 15 O 3.284991 2.327103 2.629677 2.526806 1.422291 16 O 4.431889 3.608500 3.991315 3.806760 2.324321 17 H 4.721397 3.938763 4.144779 4.348076 2.602627 18 O 3.460057 3.030405 2.696652 3.988516 2.463008 19 O 4.529709 3.838855 3.495627 4.582125 3.015578 20 H 4.345763 3.491448 3.064278 4.071556 2.870206 6 7 8 9 10 6 H 0.000000 7 C 2.154721 0.000000 8 H 2.577150 1.101233 0.000000 9 C 2.678996 1.484184 2.115824 0.000000 10 H 2.427291 2.211643 2.826694 1.080129 0.000000 11 C 4.147157 2.575822 2.918110 1.482275 2.236239 12 H 4.705710 3.486048 3.816521 2.136628 2.436036 13 H 4.703812 2.945271 3.455938 2.138751 2.952424 14 H 4.553325 2.808688 2.738762 2.138644 2.978891 15 O 2.051771 2.466404 3.347056 3.206590 3.272905 16 O 2.490822 2.937050 3.965686 2.981229 2.747637 17 H 2.962329 2.684753 3.780499 2.547598 2.557031 18 O 3.381386 1.432135 1.950705 2.429643 3.355302 19 O 3.895742 2.340517 3.210207 2.803628 3.563494 20 H 3.831954 2.691051 3.568713 3.415029 4.030035 11 12 13 14 15 11 C 0.000000 12 H 1.087675 0.000000 13 H 1.094214 1.768536 0.000000 14 H 1.095747 1.771046 1.746480 0.000000 15 O 4.497237 5.211609 4.577275 5.081505 0.000000 16 O 4.185883 4.658976 4.245013 5.014810 1.419765 17 H 3.515408 4.025104 3.406576 4.396780 1.877645 18 O 2.933880 3.991367 2.798055 3.063464 2.863590 19 O 3.202453 4.116016 2.690991 3.699239 2.731795 20 H 4.064311 4.961508 3.634347 4.558747 2.261066 16 17 18 19 20 16 O 0.000000 17 H 0.969458 0.000000 18 O 3.467725 2.973273 0.000000 19 O 2.956855 2.234940 1.429116 0.000000 20 H 2.753931 2.264061 1.872610 0.965091 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 1.997754 -2.267491 -0.787553 2 6 0 2.160741 -1.349488 -0.224686 3 1 0 2.078106 -1.578114 0.837251 4 1 0 3.165787 -0.988681 -0.432209 5 6 0 1.134094 -0.309482 -0.629831 6 1 0 1.184886 -0.119627 -1.706136 7 6 0 -0.302345 -0.746816 -0.278690 8 1 0 -0.378246 -1.811367 -0.550137 9 6 0 -1.385731 0.003060 -0.961893 10 1 0 -1.131912 0.593735 -1.829853 11 6 0 -2.800082 -0.183488 -0.559461 12 1 0 -3.481345 0.293991 -1.260126 13 1 0 -2.987935 0.227944 0.436902 14 1 0 -3.057618 -1.246666 -0.496297 15 8 0 1.527833 0.872109 0.056990 16 8 0 0.781524 1.978923 -0.426455 17 1 0 -0.042437 1.901354 0.078440 18 8 0 -0.498042 -0.839498 1.136981 19 8 0 -0.621403 0.470492 1.694729 20 1 0 0.293615 0.656001 1.939123 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0904929 1.2515565 1.1565561 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 519.8797372363 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 519.8674139337 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.91D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-15-p417.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.002166 -0.000640 0.000741 Ang= -0.27 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) = -497.837343263 A.U. after 12 cycles NFock= 12 Conv=0.37D-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 -0.000006547 -0.000075717 -0.000022205 2 6 -0.000051620 0.000172941 -0.000000164 3 1 0.000001411 -0.000013826 0.000051497 4 1 0.000051492 0.000032312 -0.000025986 5 6 -0.000311051 -0.000337271 -0.000078689 6 1 -0.000001648 -0.000021657 -0.000080576 7 6 0.000331992 -0.000069975 0.000384887 8 1 -0.000002167 0.000031949 0.000017768 9 6 -0.000057431 0.000186257 -0.000309820 10 1 -0.000064845 -0.000002218 -0.000020604 11 6 0.000135670 -0.000055069 0.000281701 12 1 -0.000105473 0.000028302 -0.000091703 13 1 -0.000056826 0.000047189 -0.000040192 14 1 -0.000046869 -0.000077294 -0.000069839 15 8 0.000142990 0.000338738 0.000125708 16 8 0.000262382 -0.000011306 -0.000183383 17 1 -0.000151413 -0.000034482 0.000203217 18 8 -0.000025444 0.000064296 -0.000032181 19 8 -0.000232661 -0.000163847 -0.000120466 20 1 0.000188058 -0.000039322 0.000011028 ------------------------------------------------------------------- Cartesian Forces: Max 0.000384887 RMS 0.000145575 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000377375 RMS 0.000093060 Search for a local minimum. Step number 17 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 10 11 12 13 14 15 16 17 DE= -8.54D-06 DEPred=-4.39D-06 R= 1.95D+00 TightC=F SS= 1.41D+00 RLast= 1.92D-01 DXNew= 6.7770D-01 5.7457D-01 Trust test= 1.95D+00 RLast= 1.92D-01 DXMaxT set to 5.75D-01 ITU= 1 1 1 1 1 1 1 1 1 -1 1 0 -1 0 -1 1 0 Eigenvalues --- 0.00021 0.00213 0.00408 0.00808 0.00918 Eigenvalues --- 0.01433 0.01852 0.02308 0.04118 0.04752 Eigenvalues --- 0.05190 0.05632 0.05727 0.05772 0.06443 Eigenvalues --- 0.07101 0.07480 0.08185 0.08564 0.15720 Eigenvalues --- 0.15974 0.15993 0.16009 0.16022 0.16107 Eigenvalues --- 0.16152 0.16904 0.17073 0.19964 0.20669 Eigenvalues --- 0.22408 0.22632 0.26977 0.27616 0.30589 Eigenvalues --- 0.33016 0.33274 0.33455 0.33670 0.33768 Eigenvalues --- 0.33992 0.34150 0.34250 0.34310 0.34493 Eigenvalues --- 0.35155 0.35808 0.36733 0.38793 0.42699 Eigenvalues --- 0.47128 0.49476 0.53153 0.62615 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-1.08442621D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.48687 -0.64764 -0.69250 1.21777 -0.36450 Iteration 1 RMS(Cart)= 0.00513016 RMS(Int)= 0.00003138 Iteration 2 RMS(Cart)= 0.00003193 RMS(Int)= 0.00000674 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000674 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05808 0.00008 0.00012 0.00009 0.00021 2.05828 R2 2.05868 0.00005 0.00010 0.00002 0.00012 2.05880 R3 2.05569 0.00006 0.00008 0.00006 0.00015 2.05584 R4 2.86576 -0.00007 -0.00016 0.00006 -0.00011 2.86565 R5 2.06755 0.00008 0.00014 0.00004 0.00017 2.06773 R6 2.91405 -0.00005 -0.00033 -0.00010 -0.00043 2.91362 R7 2.68774 0.00038 0.00046 0.00047 0.00093 2.68867 R8 2.08103 -0.00003 0.00000 -0.00004 -0.00005 2.08098 R9 2.80470 0.00034 0.00055 0.00056 0.00111 2.80581 R10 2.70634 -0.00015 -0.00019 -0.00042 -0.00062 2.70573 R11 2.04115 0.00000 -0.00004 0.00005 0.00001 2.04116 R12 2.80109 0.00010 0.00008 0.00021 0.00029 2.80138 R13 2.05541 0.00014 0.00012 0.00023 0.00036 2.05576 R14 2.06776 0.00001 -0.00010 -0.00021 -0.00031 2.06746 R15 2.07066 0.00006 0.00032 0.00011 0.00044 2.07110 R16 2.68297 -0.00010 -0.00022 0.00012 -0.00010 2.68287 R17 1.83201 0.00023 0.00020 0.00017 0.00037 1.83238 R18 2.70064 -0.00021 -0.00037 -0.00005 -0.00042 2.70022 R19 1.82376 0.00017 0.00016 0.00016 0.00032 1.82408 A1 1.89183 -0.00001 -0.00007 -0.00009 -0.00015 1.89168 A2 1.89573 0.00001 0.00001 -0.00005 -0.00004 1.89569 A3 1.91630 0.00001 0.00005 0.00013 0.00018 1.91649 A4 1.90249 0.00000 0.00001 0.00001 0.00002 1.90251 A5 1.93157 0.00002 0.00012 0.00002 0.00014 1.93170 A6 1.92521 -0.00003 -0.00012 -0.00003 -0.00015 1.92506 A7 1.92878 0.00003 0.00008 -0.00006 0.00002 1.92880 A8 1.95551 0.00002 -0.00003 0.00035 0.00032 1.95583 A9 1.82690 -0.00018 -0.00054 -0.00017 -0.00070 1.82619 A10 1.89280 -0.00006 -0.00015 0.00000 -0.00015 1.89265 A11 1.89445 0.00001 0.00018 -0.00019 -0.00001 1.89444 A12 1.96440 0.00018 0.00046 0.00004 0.00051 1.96491 A13 1.85692 -0.00002 -0.00034 0.00003 -0.00031 1.85661 A14 2.01734 -0.00003 -0.00001 -0.00027 -0.00028 2.01706 A15 1.95060 0.00013 0.00039 0.00023 0.00061 1.95121 A16 1.90142 0.00001 -0.00014 -0.00001 -0.00016 1.90127 A17 1.74333 -0.00003 0.00013 -0.00008 0.00005 1.74338 A18 1.96924 -0.00005 -0.00006 0.00012 0.00007 1.96930 A19 2.06538 0.00012 0.00025 -0.00021 0.00006 2.06545 A20 2.10359 -0.00011 -0.00076 0.00026 -0.00047 2.10312 A21 2.10739 -0.00001 0.00008 -0.00053 -0.00041 2.10698 A22 1.94712 -0.00001 -0.00008 -0.00023 -0.00031 1.94681 A23 1.94304 0.00007 0.00021 0.00050 0.00071 1.94375 A24 1.94123 0.00001 -0.00003 0.00005 0.00001 1.94125 A25 1.89018 -0.00005 0.00031 -0.00035 -0.00004 1.89015 A26 1.89216 -0.00005 -0.00065 -0.00063 -0.00127 1.89089 A27 1.84626 0.00003 0.00024 0.00066 0.00090 1.84716 A28 1.91526 0.00007 -0.00014 0.00019 0.00005 1.91531 A29 1.77936 -0.00017 -0.00042 0.00003 -0.00039 1.77896 A30 1.91587 -0.00018 -0.00009 -0.00040 -0.00049 1.91537 A31 1.76520 -0.00016 -0.00032 -0.00015 -0.00047 1.76473 D1 -1.00306 -0.00001 0.00012 -0.00022 -0.00010 -1.00316 D2 1.10991 -0.00005 -0.00003 -0.00002 -0.00005 1.10985 D3 -3.03947 0.00006 0.00017 0.00013 0.00029 -3.03917 D4 -3.09082 -0.00001 0.00010 -0.00021 -0.00011 -3.09093 D5 -0.97785 -0.00005 -0.00006 -0.00001 -0.00007 -0.97792 D6 1.15596 0.00006 0.00014 0.00014 0.00028 1.15624 D7 1.08554 -0.00001 0.00009 -0.00022 -0.00013 1.08542 D8 -3.08467 -0.00005 -0.00007 -0.00001 -0.00009 -3.08476 D9 -0.95086 0.00006 0.00013 0.00013 0.00026 -0.95060 D10 -0.74051 -0.00004 -0.00029 -0.00111 -0.00140 -0.74191 D11 -2.85353 -0.00002 0.00015 -0.00095 -0.00080 -2.85433 D12 1.14561 -0.00003 -0.00014 -0.00109 -0.00123 1.14438 D13 1.39311 -0.00003 -0.00032 -0.00096 -0.00127 1.39183 D14 -0.71991 0.00000 0.00012 -0.00079 -0.00067 -0.72058 D15 -3.00396 -0.00002 -0.00017 -0.00093 -0.00110 -3.00506 D16 -2.79388 0.00006 0.00010 -0.00117 -0.00107 -2.79494 D17 1.37629 0.00008 0.00054 -0.00100 -0.00046 1.37583 D18 -0.90776 0.00007 0.00025 -0.00114 -0.00090 -0.90865 D19 2.96205 -0.00002 0.00075 -0.00053 0.00022 2.96227 D20 0.90210 0.00004 0.00085 -0.00028 0.00057 0.90267 D21 -1.19314 -0.00001 0.00063 -0.00018 0.00044 -1.19270 D22 0.28448 -0.00004 0.00022 0.00336 0.00359 0.28807 D23 -2.98145 -0.00007 -0.00256 -0.00107 -0.00363 -2.98508 D24 -1.80435 0.00000 0.00077 0.00351 0.00429 -1.80006 D25 1.21291 -0.00002 -0.00200 -0.00092 -0.00293 1.20998 D26 2.55961 0.00006 0.00073 0.00355 0.00428 2.56389 D27 -0.70632 0.00003 -0.00205 -0.00088 -0.00294 -0.70926 D28 1.32096 0.00002 -0.00094 0.00027 -0.00067 1.32029 D29 -3.00376 0.00002 -0.00113 0.00035 -0.00077 -3.00454 D30 -0.98748 -0.00001 -0.00124 0.00034 -0.00090 -0.98838 D31 -2.96650 0.00002 -0.00876 -0.00224 -0.01101 -2.97752 D32 1.20287 0.00005 -0.00926 -0.00199 -0.01125 1.19162 D33 -0.85142 -0.00005 -0.00967 -0.00317 -0.01285 -0.86426 D34 0.04774 0.00000 -0.01162 -0.00676 -0.01837 0.02937 D35 -2.06607 0.00003 -0.01211 -0.00650 -0.01861 -2.08468 D36 2.16283 -0.00006 -0.01253 -0.00768 -0.02020 2.14262 D37 1.43991 0.00006 0.00149 -0.00067 0.00082 1.44073 D38 -1.61736 0.00002 0.00193 -0.00028 0.00165 -1.61571 Item Value Threshold Converged? Maximum Force 0.000377 0.000450 YES RMS Force 0.000093 0.000300 YES Maximum Displacement 0.027358 0.001800 NO RMS Displacement 0.005130 0.001200 NO Predicted change in Energy=-8.243808D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.975526 -2.407208 -0.292436 2 6 0 2.145903 -1.391737 0.062727 3 1 0 2.067892 -1.390146 1.149399 4 1 0 3.151615 -1.088862 -0.220722 5 6 0 1.122319 -0.454902 -0.548992 6 1 0 1.168393 -0.497239 -1.641395 7 6 0 -0.314355 -0.799111 -0.107733 8 1 0 -0.397338 -1.896412 -0.149043 9 6 0 -1.397455 -0.202747 -0.929798 10 1 0 -1.145504 0.186982 -1.905155 11 6 0 -2.811136 -0.295324 -0.493299 12 1 0 -3.492549 0.039318 -1.272489 13 1 0 -2.991916 0.306025 0.402606 14 1 0 -3.076040 -1.323557 -0.221767 15 8 0 1.526684 0.842951 -0.129017 16 8 0 0.783679 1.827552 -0.831928 17 1 0 -0.037434 1.864141 -0.317477 18 8 0 -0.503599 -0.590887 1.296156 19 8 0 -0.616007 0.807823 1.565824 20 1 0 0.301872 1.034015 1.760915 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089197 0.000000 3 H 1.766871 1.089469 0.000000 4 H 1.768153 1.087904 1.772698 0.000000 5 C 2.145993 1.516438 2.157156 2.151211 0.000000 6 H 2.473689 2.158631 3.065112 2.510279 1.094194 7 C 2.804219 2.536361 2.757680 3.479895 1.541824 8 H 2.431452 2.601464 2.831892 3.640376 2.132432 9 C 4.079569 3.867065 4.212079 4.688500 2.560831 10 H 4.367095 4.147080 4.705693 4.788562 2.719230 11 C 5.235698 5.107202 5.263269 6.021495 3.937084 12 H 6.070077 5.968489 6.231164 6.820845 4.697308 13 H 5.702649 5.421724 5.388539 6.330657 4.290860 14 H 5.166973 5.230131 5.323961 6.232076 4.299750 15 O 3.285072 2.326807 2.629444 2.526007 1.422783 16 O 4.432240 3.608308 3.991046 3.806070 2.324721 17 H 4.721977 3.938561 4.144214 4.347370 2.603188 18 O 3.459583 3.030275 2.696835 3.988670 2.463062 19 O 4.528311 3.837383 3.493965 4.580845 3.014746 20 H 4.342740 3.488347 3.060937 4.068726 2.868044 6 7 8 9 10 6 H 0.000000 7 C 2.154480 0.000000 8 H 2.576104 1.101209 0.000000 9 C 2.678931 1.484772 2.116202 0.000000 10 H 2.427312 2.212220 2.825635 1.080134 0.000000 11 C 4.146751 2.576117 2.916919 1.482429 2.236132 12 H 4.706204 3.487196 3.819622 2.136691 2.435301 13 H 4.704396 2.941276 3.447736 2.139265 2.957900 14 H 4.551192 2.813352 2.740236 2.138964 2.973633 15 O 2.052259 2.467031 3.347591 3.207074 3.274988 16 O 2.491564 2.937600 3.965985 2.981449 2.750460 17 H 2.963594 2.685813 3.781489 2.548847 2.561523 18 O 3.381351 1.431809 1.950459 2.429919 3.356415 19 O 3.895320 2.339663 3.209590 2.803577 3.565600 20 H 3.830314 2.689225 3.567105 3.414269 4.031430 11 12 13 14 15 11 C 0.000000 12 H 1.087863 0.000000 13 H 1.094051 1.768533 0.000000 14 H 1.095978 1.770572 1.747128 0.000000 15 O 4.499450 5.210187 4.581338 5.087969 0.000000 16 O 4.188551 4.655964 4.253732 5.019882 1.419712 17 H 3.519605 4.022418 3.416900 4.404963 1.877449 18 O 2.935001 3.991105 2.791882 3.075443 2.865146 19 O 3.205543 4.113528 2.692548 3.713491 2.732187 20 H 4.066871 4.958688 3.636483 4.571593 2.260202 16 17 18 19 20 16 O 0.000000 17 H 0.969652 0.000000 18 O 3.469103 2.974607 0.000000 19 O 2.957733 2.235482 1.428896 0.000000 20 H 2.754029 2.263615 1.872189 0.965259 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 1.994683 -2.268815 -0.790017 2 6 0 2.158926 -1.351006 -0.226988 3 1 0 2.077269 -1.580078 0.834992 4 1 0 3.164097 -0.990872 -0.435480 5 6 0 1.132852 -0.309952 -0.630674 6 1 0 1.182790 -0.119615 -1.707028 7 6 0 -0.303600 -0.745671 -0.278573 8 1 0 -0.381105 -1.809614 -0.551847 9 6 0 -1.386829 0.006989 -0.960236 10 1 0 -1.133511 0.595600 -1.829752 11 6 0 -2.801497 -0.181713 -0.559360 12 1 0 -3.481916 0.307711 -1.252859 13 1 0 -2.988200 0.215358 0.442849 14 1 0 -3.062303 -1.245199 -0.513047 15 8 0 1.529489 0.871030 0.056545 16 8 0 0.784061 1.979227 -0.424931 17 1 0 -0.038938 1.902630 0.082050 18 8 0 -0.498557 -0.840488 1.136728 19 8 0 -0.618671 0.468827 1.696205 20 1 0 0.297438 0.652243 1.938750 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0898811 1.2510483 1.1561561 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 519.8248757222 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 519.8125557028 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.91D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-15-p417.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000690 -0.000282 0.000469 Ang= -0.10 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) = -497.837345031 A.U. after 9 cycles NFock= 9 Conv=0.99D-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 -0.000000673 -0.000011521 -0.000005324 2 6 -0.000012558 0.000057076 -0.000001001 3 1 0.000001641 -0.000003491 0.000010537 4 1 0.000005095 0.000011740 -0.000006099 5 6 -0.000109855 -0.000113890 -0.000052941 6 1 0.000003179 0.000003203 -0.000012739 7 6 0.000104000 -0.000024030 0.000133862 8 1 -0.000012048 0.000008877 -0.000022015 9 6 0.000003052 0.000020002 -0.000082818 10 1 -0.000009279 0.000008876 0.000002294 11 6 0.000030891 -0.000035196 0.000061699 12 1 -0.000018633 0.000008194 -0.000016686 13 1 -0.000007283 0.000013389 0.000004023 14 1 -0.000004099 -0.000012830 -0.000014645 15 8 0.000044553 0.000105413 0.000049792 16 8 0.000055391 -0.000012594 -0.000037906 17 1 -0.000028171 -0.000016288 0.000042990 18 8 -0.000032415 0.000010424 -0.000060073 19 8 -0.000032947 -0.000021307 0.000000124 20 1 0.000020159 0.000003954 0.000006928 ------------------------------------------------------------------- Cartesian Forces: Max 0.000133862 RMS 0.000042160 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000101252 RMS 0.000023652 Search for a local minimum. Step number 18 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 11 12 13 14 15 16 17 18 DE= -1.77D-06 DEPred=-8.24D-07 R= 2.15D+00 TightC=F SS= 1.41D+00 RLast= 4.01D-02 DXNew= 9.6631D-01 1.2037D-01 Trust test= 2.15D+00 RLast= 4.01D-02 DXMaxT set to 5.75D-01 ITU= 1 1 1 1 1 1 1 1 1 1 -1 1 0 -1 0 -1 1 0 Eigenvalues --- 0.00019 0.00230 0.00408 0.00794 0.00922 Eigenvalues --- 0.01432 0.01844 0.02238 0.04116 0.04713 Eigenvalues --- 0.05168 0.05629 0.05727 0.05768 0.06441 Eigenvalues --- 0.07051 0.07112 0.08175 0.08567 0.15561 Eigenvalues --- 0.15935 0.15981 0.15999 0.16014 0.16061 Eigenvalues --- 0.16150 0.16989 0.17010 0.19723 0.20527 Eigenvalues --- 0.22399 0.22675 0.25182 0.27412 0.30526 Eigenvalues --- 0.32281 0.33062 0.33286 0.33491 0.33752 Eigenvalues --- 0.33997 0.34075 0.34149 0.34295 0.34480 Eigenvalues --- 0.34563 0.35572 0.37045 0.38867 0.41004 Eigenvalues --- 0.43240 0.49285 0.52443 0.55955 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-9.25903194D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.07074 0.03626 -0.15394 -0.06733 0.11428 Iteration 1 RMS(Cart)= 0.00145704 RMS(Int)= 0.00000389 Iteration 2 RMS(Cart)= 0.00000271 RMS(Int)= 0.00000288 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000288 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05828 0.00001 0.00004 0.00001 0.00006 2.05834 R2 2.05880 0.00001 0.00003 0.00001 0.00004 2.05884 R3 2.05584 0.00001 0.00003 0.00000 0.00003 2.05587 R4 2.86565 -0.00003 -0.00004 -0.00006 -0.00010 2.86555 R5 2.06773 0.00001 0.00005 0.00000 0.00005 2.06777 R6 2.91362 -0.00003 -0.00009 -0.00013 -0.00023 2.91340 R7 2.68867 0.00010 0.00017 0.00017 0.00034 2.68901 R8 2.08098 -0.00001 -0.00002 0.00000 -0.00001 2.08097 R9 2.80581 0.00003 0.00020 0.00001 0.00022 2.80603 R10 2.70573 -0.00005 -0.00005 -0.00019 -0.00024 2.70549 R11 2.04116 0.00000 -0.00001 0.00001 0.00000 2.04116 R12 2.80138 0.00001 0.00004 0.00002 0.00006 2.80145 R13 2.05576 0.00003 0.00006 0.00004 0.00010 2.05586 R14 2.06746 0.00001 -0.00003 0.00000 -0.00004 2.06742 R15 2.07110 0.00001 0.00010 0.00000 0.00010 2.07120 R16 2.68287 -0.00004 -0.00007 -0.00001 -0.00008 2.68278 R17 1.83238 0.00004 0.00007 0.00002 0.00010 1.83247 R18 2.70022 -0.00001 -0.00012 0.00007 -0.00005 2.70017 R19 1.82408 0.00002 0.00006 0.00001 0.00007 1.82414 A1 1.89168 0.00000 -0.00002 -0.00002 -0.00004 1.89163 A2 1.89569 0.00000 0.00000 0.00000 0.00000 1.89569 A3 1.91649 0.00000 0.00001 0.00004 0.00005 1.91654 A4 1.90251 0.00000 0.00000 0.00001 0.00001 1.90253 A5 1.93170 0.00001 0.00003 0.00003 0.00006 1.93176 A6 1.92506 -0.00001 -0.00003 -0.00006 -0.00008 1.92498 A7 1.92880 0.00001 0.00002 0.00004 0.00006 1.92886 A8 1.95583 0.00001 0.00003 0.00007 0.00009 1.95592 A9 1.82619 -0.00005 -0.00019 -0.00014 -0.00034 1.82586 A10 1.89265 -0.00001 -0.00005 0.00008 0.00004 1.89268 A11 1.89444 0.00000 0.00004 -0.00002 0.00002 1.89446 A12 1.96491 0.00004 0.00016 -0.00004 0.00012 1.96503 A13 1.85661 -0.00001 -0.00006 0.00007 0.00001 1.85662 A14 2.01706 -0.00001 -0.00001 -0.00009 -0.00010 2.01696 A15 1.95121 0.00006 0.00013 0.00017 0.00030 1.95151 A16 1.90127 0.00000 -0.00006 -0.00015 -0.00021 1.90106 A17 1.74338 0.00000 0.00000 0.00024 0.00025 1.74363 A18 1.96930 -0.00005 -0.00001 -0.00019 -0.00020 1.96910 A19 2.06545 0.00005 0.00011 0.00005 0.00018 2.06562 A20 2.10312 -0.00007 -0.00023 -0.00014 -0.00036 2.10276 A21 2.10698 0.00003 -0.00001 0.00006 0.00007 2.10705 A22 1.94681 0.00000 -0.00003 -0.00003 -0.00006 1.94675 A23 1.94375 0.00000 0.00009 0.00002 0.00011 1.94386 A24 1.94125 0.00000 0.00000 0.00001 0.00001 1.94126 A25 1.89015 -0.00001 0.00006 -0.00007 -0.00001 1.89014 A26 1.89089 -0.00001 -0.00023 -0.00006 -0.00029 1.89060 A27 1.84716 0.00001 0.00012 0.00012 0.00025 1.84740 A28 1.91531 -0.00003 -0.00004 -0.00004 -0.00009 1.91523 A29 1.77896 -0.00005 -0.00016 -0.00001 -0.00017 1.77879 A30 1.91537 0.00002 -0.00005 0.00006 0.00000 1.91537 A31 1.76473 0.00000 -0.00007 0.00015 0.00008 1.76481 D1 -1.00316 0.00000 0.00002 -0.00015 -0.00012 -1.00328 D2 1.10985 -0.00001 -0.00001 0.00003 0.00003 1.10988 D3 -3.03917 0.00001 0.00008 -0.00007 0.00001 -3.03916 D4 -3.09093 -0.00001 0.00002 -0.00016 -0.00014 -3.09107 D5 -0.97792 -0.00001 -0.00001 0.00002 0.00001 -0.97790 D6 1.15624 0.00001 0.00007 -0.00008 -0.00001 1.15624 D7 1.08542 -0.00001 0.00001 -0.00015 -0.00014 1.08528 D8 -3.08476 -0.00001 -0.00002 0.00003 0.00001 -3.08475 D9 -0.95060 0.00001 0.00007 -0.00007 -0.00001 -0.95061 D10 -0.74191 -0.00003 -0.00004 -0.00070 -0.00075 -0.74266 D11 -2.85433 -0.00001 0.00008 -0.00051 -0.00042 -2.85475 D12 1.14438 0.00000 -0.00001 -0.00031 -0.00032 1.14405 D13 1.39183 -0.00002 -0.00004 -0.00055 -0.00059 1.39125 D14 -0.72058 -0.00001 0.00009 -0.00036 -0.00027 -0.72085 D15 -3.00506 0.00001 -0.00001 -0.00016 -0.00017 -3.00523 D16 -2.79494 0.00000 0.00008 -0.00054 -0.00046 -2.79540 D17 1.37583 0.00002 0.00020 -0.00034 -0.00014 1.37569 D18 -0.90865 0.00003 0.00010 -0.00014 -0.00004 -0.90869 D19 2.96227 -0.00001 0.00023 -0.00032 -0.00009 2.96218 D20 0.90267 0.00001 0.00030 -0.00029 0.00001 0.90268 D21 -1.19270 -0.00001 0.00023 -0.00036 -0.00013 -1.19283 D22 0.28807 -0.00002 -0.00040 0.00098 0.00058 0.28864 D23 -2.98508 -0.00001 -0.00111 0.00071 -0.00040 -2.98548 D24 -1.80006 0.00000 -0.00028 0.00106 0.00078 -1.79928 D25 1.20998 0.00000 -0.00098 0.00079 -0.00019 1.20978 D26 2.56389 0.00002 -0.00024 0.00095 0.00071 2.56461 D27 -0.70926 0.00002 -0.00095 0.00068 -0.00026 -0.70952 D28 1.32029 0.00000 -0.00024 0.00006 -0.00018 1.32011 D29 -3.00454 0.00002 -0.00026 0.00032 0.00006 -3.00447 D30 -0.98838 0.00000 -0.00033 0.00021 -0.00012 -0.98850 D31 -2.97752 0.00000 -0.00268 -0.00092 -0.00360 -2.98112 D32 1.19162 0.00000 -0.00279 -0.00084 -0.00363 1.18799 D33 -0.86426 -0.00001 -0.00300 -0.00101 -0.00401 -0.86827 D34 0.02937 0.00000 -0.00340 -0.00120 -0.00460 0.02477 D35 -2.08468 0.00001 -0.00351 -0.00111 -0.00462 -2.08930 D36 2.14262 -0.00001 -0.00372 -0.00128 -0.00500 2.13762 D37 1.44073 0.00000 0.00071 -0.00051 0.00020 1.44093 D38 -1.61571 0.00000 -0.00004 0.00037 0.00033 -1.61538 Item Value Threshold Converged? Maximum Force 0.000101 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.007083 0.001800 NO RMS Displacement 0.001457 0.001200 NO Predicted change in Energy=-1.291486D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.975570 -2.407212 -0.291503 2 6 0 2.145842 -1.391502 0.063117 3 1 0 2.067943 -1.389400 1.149817 4 1 0 3.151494 -1.088623 -0.220601 5 6 0 1.122186 -0.455092 -0.549004 6 1 0 1.168250 -0.497844 -1.641415 7 6 0 -0.314371 -0.799036 -0.107583 8 1 0 -0.397611 -1.896303 -0.149052 9 6 0 -1.397462 -0.202537 -0.929771 10 1 0 -1.145741 0.186573 -1.905434 11 6 0 -2.811081 -0.295499 -0.493043 12 1 0 -3.492496 0.042573 -1.270822 13 1 0 -2.991107 0.302685 0.405105 14 1 0 -3.076890 -1.324607 -0.225515 15 8 0 1.526893 0.842979 -0.129427 16 8 0 0.784068 1.827385 -0.832717 17 1 0 -0.036950 1.864335 -0.318043 18 8 0 -0.503869 -0.590614 1.296114 19 8 0 -0.616031 0.808128 1.565581 20 1 0 0.301915 1.034287 1.760569 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089227 0.000000 3 H 1.766883 1.089490 0.000000 4 H 1.768191 1.087919 1.772735 0.000000 5 C 2.146006 1.516386 2.157169 2.151116 0.000000 6 H 2.473806 2.158644 3.065174 2.510177 1.094218 7 C 2.804262 2.536297 2.757717 3.479778 1.541702 8 H 2.431730 2.601729 2.832485 3.640551 2.132331 9 C 4.079868 3.867100 4.212168 4.688397 2.560741 10 H 4.367502 4.147292 4.705955 4.788634 2.719399 11 C 5.235645 5.107017 5.263125 6.021260 3.936902 12 H 6.071265 5.968821 6.231254 6.820937 4.697232 13 H 5.700587 5.419914 5.386255 6.329202 4.289957 14 H 5.167567 5.231130 5.325885 6.232855 4.300342 15 O 3.285015 2.326602 2.629205 2.525615 1.422962 16 O 4.432200 3.608071 3.990799 3.805587 2.324761 17 H 4.721975 3.938316 4.143908 4.346911 2.603205 18 O 3.459505 3.030292 2.696976 3.988749 2.463104 19 O 4.528086 3.837148 3.493666 4.580650 3.014729 20 H 4.342354 3.487959 3.060414 4.068400 2.867964 6 7 8 9 10 6 H 0.000000 7 C 2.154419 0.000000 8 H 2.575802 1.101201 0.000000 9 C 2.678903 1.484887 2.116144 0.000000 10 H 2.427485 2.212435 2.825411 1.080134 0.000000 11 C 4.146659 2.575984 2.916460 1.482462 2.236203 12 H 4.706585 3.487393 3.820461 2.136718 2.435309 13 H 4.704183 2.939652 3.445121 2.139357 2.959299 14 H 4.550772 2.814542 2.740661 2.139041 2.972395 15 O 2.052447 2.467173 3.347800 3.207102 3.275369 16 O 2.491641 2.937767 3.966057 2.981455 2.750845 17 H 2.963732 2.686038 3.781670 2.548953 2.562052 18 O 3.381371 1.431683 1.950544 2.429748 3.356476 19 O 3.895387 2.339541 3.209613 2.803365 3.565791 20 H 3.830334 2.689028 3.567120 3.414022 4.031613 11 12 13 14 15 11 C 0.000000 12 H 1.087915 0.000000 13 H 1.094031 1.768553 0.000000 14 H 1.096033 1.770473 1.747318 0.000000 15 O 4.499596 5.209386 4.581481 5.089448 0.000000 16 O 4.188928 4.654728 4.255451 5.021030 1.419668 17 H 3.520129 4.020871 3.418879 4.406716 1.877325 18 O 2.934519 3.990236 2.788949 3.078074 2.865546 19 O 3.205334 4.111606 2.691313 3.716505 2.732469 20 H 4.066675 4.956853 3.635453 4.574411 2.260366 16 17 18 19 20 16 O 0.000000 17 H 0.969704 0.000000 18 O 3.469499 2.974944 0.000000 19 O 2.958208 2.235833 1.428870 0.000000 20 H 2.754379 2.263722 1.872248 0.965295 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 1.994349 -2.268848 -0.790616 2 6 0 2.158617 -1.351147 -0.227361 3 1 0 2.076956 -1.580514 0.834576 4 1 0 3.163807 -0.990976 -0.435775 5 6 0 1.132688 -0.309933 -0.630812 6 1 0 1.182725 -0.119194 -1.707114 7 6 0 -0.303751 -0.745434 -0.278922 8 1 0 -0.381686 -1.809090 -0.553155 9 6 0 -1.386789 0.008096 -0.960179 10 1 0 -1.133533 0.596777 -1.829664 11 6 0 -2.801456 -0.181080 -0.559399 12 1 0 -3.481763 0.312043 -1.250465 13 1 0 -2.987394 0.211700 0.444620 14 1 0 -3.063345 -1.244560 -0.518011 15 8 0 1.529834 0.870757 0.056986 16 8 0 0.784822 1.979342 -0.424111 17 1 0 -0.038134 1.902815 0.083051 18 8 0 -0.499074 -0.841053 1.136148 19 8 0 -0.618743 0.467934 1.696418 20 1 0 0.297451 0.650991 1.939056 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0899820 1.2510226 1.1561100 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 519.8229253377 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 519.8106055707 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.91D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-15-p417.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000290 0.000025 0.000106 Ang= -0.04 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7549 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) = -497.837345212 A.U. after 8 cycles NFock= 8 Conv=0.77D-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 0.000003831 0.000003170 0.000000734 2 6 0.000006413 0.000000034 -0.000003755 3 1 0.000000337 0.000000765 -0.000003826 4 1 -0.000002203 0.000003254 0.000000569 5 6 -0.000011724 -0.000032657 -0.000005027 6 1 0.000002244 0.000011734 0.000009096 7 6 0.000015050 0.000020564 0.000027115 8 1 -0.000001231 0.000002634 -0.000002939 9 6 -0.000004329 -0.000002294 -0.000025361 10 1 -0.000002207 0.000003657 0.000004986 11 6 -0.000006559 -0.000009356 -0.000005084 12 1 0.000002816 -0.000002778 0.000002786 13 1 0.000002573 -0.000004807 0.000001311 14 1 0.000004417 0.000001575 -0.000001237 15 8 0.000005690 0.000012696 0.000003721 16 8 -0.000014261 0.000009874 0.000008385 17 1 0.000003028 -0.000000833 -0.000006406 18 8 0.000004375 -0.000010317 -0.000011124 19 8 0.000000751 0.000003196 0.000004359 20 1 -0.000009011 -0.000010109 0.000001695 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032657 RMS 0.000009136 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000014836 RMS 0.000004969 Search for a local minimum. Step number 19 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 12 13 14 15 16 17 18 19 DE= -1.80D-07 DEPred=-1.29D-07 R= 1.40D+00 Trust test= 1.40D+00 RLast= 1.07D-02 DXMaxT set to 5.75D-01 ITU= 0 1 1 1 1 1 1 1 1 1 1 -1 1 0 -1 0 -1 1 0 Eigenvalues --- 0.00018 0.00218 0.00408 0.00795 0.00925 Eigenvalues --- 0.01443 0.01848 0.02256 0.04066 0.04592 Eigenvalues --- 0.05162 0.05637 0.05733 0.05940 0.06544 Eigenvalues --- 0.07083 0.07107 0.08169 0.08554 0.15354 Eigenvalues --- 0.15917 0.15976 0.15999 0.16021 0.16057 Eigenvalues --- 0.16152 0.16912 0.17196 0.19614 0.20166 Eigenvalues --- 0.22033 0.22847 0.24197 0.27438 0.30380 Eigenvalues --- 0.31500 0.33058 0.33296 0.33468 0.33745 Eigenvalues --- 0.33994 0.34119 0.34196 0.34297 0.34494 Eigenvalues --- 0.34750 0.35582 0.37104 0.39044 0.40791 Eigenvalues --- 0.43858 0.49284 0.52506 0.57063 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-4.62142647D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.02734 -0.01795 -0.01931 0.00763 0.00229 Iteration 1 RMS(Cart)= 0.00031665 RMS(Int)= 0.00000030 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05834 0.00000 0.00000 0.00000 0.00000 2.05834 R2 2.05884 0.00000 0.00000 -0.00001 -0.00001 2.05883 R3 2.05587 0.00000 0.00000 -0.00001 -0.00001 2.05586 R4 2.86555 0.00000 0.00000 0.00001 0.00001 2.86556 R5 2.06777 -0.00001 0.00000 -0.00002 -0.00002 2.06775 R6 2.91340 -0.00001 -0.00001 -0.00004 -0.00005 2.91334 R7 2.68901 0.00001 0.00002 0.00004 0.00005 2.68906 R8 2.08097 0.00000 0.00000 -0.00001 -0.00002 2.08095 R9 2.80603 0.00001 0.00001 0.00003 0.00004 2.80607 R10 2.70549 -0.00001 -0.00001 -0.00001 -0.00002 2.70547 R11 2.04116 0.00000 0.00000 -0.00001 -0.00001 2.04115 R12 2.80145 0.00000 0.00000 -0.00001 0.00000 2.80144 R13 2.05586 0.00000 0.00001 -0.00001 0.00000 2.05586 R14 2.06742 0.00000 0.00001 0.00001 0.00002 2.06744 R15 2.07120 -0.00001 -0.00001 -0.00002 -0.00003 2.07117 R16 2.68278 0.00001 0.00000 0.00002 0.00002 2.68280 R17 1.83247 -0.00001 0.00000 -0.00002 -0.00001 1.83246 R18 2.70017 0.00000 0.00000 -0.00001 -0.00001 2.70016 R19 1.82414 -0.00001 0.00000 -0.00002 -0.00002 1.82413 A1 1.89163 0.00000 0.00000 -0.00001 -0.00001 1.89162 A2 1.89569 0.00000 0.00000 0.00000 0.00000 1.89569 A3 1.91654 0.00000 0.00001 0.00002 0.00003 1.91657 A4 1.90253 0.00000 0.00000 0.00000 0.00000 1.90253 A5 1.93176 0.00000 0.00000 -0.00001 -0.00001 1.93175 A6 1.92498 0.00000 0.00000 0.00000 -0.00001 1.92497 A7 1.92886 0.00000 0.00000 0.00002 0.00002 1.92888 A8 1.95592 0.00000 0.00001 0.00004 0.00004 1.95597 A9 1.82586 0.00001 -0.00002 0.00002 0.00001 1.82586 A10 1.89268 0.00000 0.00000 0.00001 0.00000 1.89269 A11 1.89446 0.00000 0.00000 -0.00007 -0.00007 1.89440 A12 1.96503 -0.00001 0.00001 -0.00002 -0.00001 1.96502 A13 1.85662 0.00000 0.00000 -0.00001 -0.00001 1.85661 A14 2.01696 0.00000 0.00000 0.00004 0.00003 2.01699 A15 1.95151 0.00000 0.00002 0.00005 0.00007 1.95158 A16 1.90106 0.00000 -0.00001 -0.00009 -0.00010 1.90096 A17 1.74363 0.00000 0.00000 -0.00006 -0.00006 1.74357 A18 1.96910 0.00000 -0.00001 0.00005 0.00004 1.96914 A19 2.06562 0.00001 0.00002 0.00010 0.00012 2.06575 A20 2.10276 -0.00001 0.00000 -0.00008 -0.00008 2.10268 A21 2.10705 0.00001 -0.00001 0.00004 0.00003 2.10708 A22 1.94675 0.00000 -0.00001 0.00003 0.00002 1.94677 A23 1.94386 -0.00001 0.00001 -0.00006 -0.00004 1.94382 A24 1.94126 0.00000 0.00001 0.00000 0.00000 1.94126 A25 1.89014 0.00000 -0.00004 0.00000 -0.00004 1.89010 A26 1.89060 0.00000 0.00001 0.00004 0.00005 1.89065 A27 1.84740 0.00000 0.00002 -0.00001 0.00000 1.84741 A28 1.91523 0.00000 0.00000 0.00001 0.00001 1.91524 A29 1.77879 0.00001 -0.00001 0.00002 0.00001 1.77880 A30 1.91537 0.00001 -0.00001 0.00000 -0.00001 1.91537 A31 1.76481 -0.00001 -0.00001 -0.00006 -0.00007 1.76474 D1 -1.00328 0.00000 0.00001 -0.00012 -0.00011 -1.00339 D2 1.10988 0.00000 0.00001 -0.00007 -0.00006 1.10982 D3 -3.03916 0.00000 0.00002 -0.00006 -0.00005 -3.03921 D4 -3.09107 0.00000 0.00000 -0.00011 -0.00010 -3.09117 D5 -0.97790 0.00000 0.00000 -0.00006 -0.00006 -0.97796 D6 1.15624 0.00000 0.00001 -0.00005 -0.00004 1.15619 D7 1.08528 0.00000 0.00001 -0.00010 -0.00009 1.08518 D8 -3.08475 0.00000 0.00001 -0.00005 -0.00005 -3.08479 D9 -0.95061 0.00000 0.00002 -0.00004 -0.00003 -0.95064 D10 -0.74266 0.00000 0.00000 0.00009 0.00009 -0.74257 D11 -2.85475 0.00000 0.00001 0.00019 0.00020 -2.85455 D12 1.14405 0.00000 0.00001 0.00003 0.00004 1.14410 D13 1.39125 0.00000 0.00000 0.00014 0.00014 1.39139 D14 -0.72085 0.00001 0.00001 0.00024 0.00026 -0.72059 D15 -3.00523 0.00000 0.00001 0.00009 0.00010 -3.00513 D16 -2.79540 -0.00001 0.00001 0.00005 0.00006 -2.79535 D17 1.37569 0.00000 0.00002 0.00015 0.00017 1.37586 D18 -0.90869 -0.00001 0.00001 0.00000 0.00001 -0.90868 D19 2.96218 0.00000 0.00001 0.00002 0.00003 2.96221 D20 0.90268 0.00000 0.00002 0.00002 0.00004 0.90272 D21 -1.19283 0.00000 0.00002 0.00007 0.00008 -1.19274 D22 0.28864 0.00000 -0.00015 -0.00069 -0.00085 0.28780 D23 -2.98548 0.00000 0.00000 -0.00018 -0.00018 -2.98566 D24 -1.79928 0.00000 -0.00014 -0.00064 -0.00078 -1.80006 D25 1.20978 0.00000 0.00002 -0.00013 -0.00011 1.20967 D26 2.56461 0.00000 -0.00013 -0.00054 -0.00067 2.56394 D27 -0.70952 0.00001 0.00002 -0.00003 0.00000 -0.70952 D28 1.32011 0.00000 0.00000 0.00005 0.00005 1.32016 D29 -3.00447 0.00000 0.00000 0.00003 0.00003 -3.00444 D30 -0.98850 0.00000 -0.00001 -0.00009 -0.00010 -0.98861 D31 -2.98112 0.00000 0.00055 0.00006 0.00061 -2.98051 D32 1.18799 0.00000 0.00060 0.00007 0.00067 1.18866 D33 -0.86827 0.00000 0.00057 0.00013 0.00069 -0.86758 D34 0.02477 0.00000 0.00072 0.00059 0.00130 0.02608 D35 -2.08930 0.00000 0.00076 0.00060 0.00136 -2.08794 D36 2.13762 0.00000 0.00073 0.00066 0.00139 2.13900 D37 1.44093 -0.00001 0.00003 -0.00011 -0.00008 1.44084 D38 -1.61538 0.00000 -0.00009 -0.00020 -0.00029 -1.61567 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001591 0.001800 YES RMS Displacement 0.000317 0.001200 YES Predicted change in Energy=-8.835888D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0892 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0895 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0879 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5164 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0942 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5417 -DE/DX = 0.0 ! ! R7 R(5,15) 1.423 -DE/DX = 0.0 ! ! R8 R(7,8) 1.1012 -DE/DX = 0.0 ! ! R9 R(7,9) 1.4849 -DE/DX = 0.0 ! ! R10 R(7,18) 1.4317 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0801 -DE/DX = 0.0 ! ! R12 R(9,11) 1.4825 -DE/DX = 0.0 ! ! R13 R(11,12) 1.0879 -DE/DX = 0.0 ! ! R14 R(11,13) 1.094 -DE/DX = 0.0 ! ! R15 R(11,14) 1.096 -DE/DX = 0.0 ! ! R16 R(15,16) 1.4197 -DE/DX = 0.0 ! ! R17 R(16,17) 0.9697 -DE/DX = 0.0 ! ! R18 R(18,19) 1.4289 -DE/DX = 0.0 ! ! R19 R(19,20) 0.9653 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.3825 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.615 -DE/DX = 0.0 ! ! A3 A(1,2,5) 109.8096 -DE/DX = 0.0 ! ! A4 A(3,2,4) 109.0067 -DE/DX = 0.0 ! ! A5 A(3,2,5) 110.6818 -DE/DX = 0.0 ! ! A6 A(4,2,5) 110.293 -DE/DX = 0.0 ! ! A7 A(2,5,6) 110.5154 -DE/DX = 0.0 ! ! A8 A(2,5,7) 112.0662 -DE/DX = 0.0 ! ! A9 A(2,5,15) 104.614 -DE/DX = 0.0 ! ! A10 A(6,5,7) 108.4428 -DE/DX = 0.0 ! ! A11 A(6,5,15) 108.5446 -DE/DX = 0.0 ! ! A12 A(7,5,15) 112.5881 -DE/DX = 0.0 ! ! A13 A(5,7,8) 106.3766 -DE/DX = 0.0 ! ! A14 A(5,7,9) 115.5632 -DE/DX = 0.0 ! ! A15 A(5,7,18) 111.8131 -DE/DX = 0.0 ! ! A16 A(8,7,9) 108.9226 -DE/DX = 0.0 ! ! A17 A(8,7,18) 99.9027 -DE/DX = 0.0 ! ! A18 A(9,7,18) 112.8211 -DE/DX = 0.0 ! ! A19 A(7,9,10) 118.3514 -DE/DX = 0.0 ! ! A20 A(7,9,11) 120.4793 -DE/DX = 0.0 ! ! A21 A(10,9,11) 120.7249 -DE/DX = 0.0 ! ! A22 A(9,11,12) 111.5407 -DE/DX = 0.0 ! ! A23 A(9,11,13) 111.3752 -DE/DX = 0.0 ! ! A24 A(9,11,14) 111.2257 -DE/DX = 0.0 ! ! A25 A(12,11,13) 108.297 -DE/DX = 0.0 ! ! A26 A(12,11,14) 108.3234 -DE/DX = 0.0 ! ! A27 A(13,11,14) 105.8484 -DE/DX = 0.0 ! ! A28 A(5,15,16) 109.7344 -DE/DX = 0.0 ! ! A29 A(15,16,17) 101.9174 -DE/DX = 0.0 ! ! A30 A(7,18,19) 109.7428 -DE/DX = 0.0 ! ! A31 A(18,19,20) 101.1161 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) -57.4837 -DE/DX = 0.0 ! ! D2 D(1,2,5,7) 63.5916 -DE/DX = 0.0 ! ! D3 D(1,2,5,15) -174.1312 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) -177.1051 -DE/DX = 0.0 ! ! D5 D(3,2,5,7) -56.0298 -DE/DX = 0.0 ! ! D6 D(3,2,5,15) 66.2474 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 62.1818 -DE/DX = 0.0 ! ! D8 D(4,2,5,7) -176.743 -DE/DX = 0.0 ! ! D9 D(4,2,5,15) -54.4658 -DE/DX = 0.0 ! ! D10 D(2,5,7,8) -42.5512 -DE/DX = 0.0 ! ! D11 D(2,5,7,9) -163.5654 -DE/DX = 0.0 ! ! D12 D(2,5,7,18) 65.5495 -DE/DX = 0.0 ! ! D13 D(6,5,7,8) 79.7125 -DE/DX = 0.0 ! ! D14 D(6,5,7,9) -41.3016 -DE/DX = 0.0 ! ! D15 D(6,5,7,18) -172.1867 -DE/DX = 0.0 ! ! D16 D(15,5,7,8) -160.1649 -DE/DX = 0.0 ! ! D17 D(15,5,7,9) 78.821 -DE/DX = 0.0 ! ! D18 D(15,5,7,18) -52.0642 -DE/DX = 0.0 ! ! D19 D(2,5,15,16) 169.7205 -DE/DX = 0.0 ! ! D20 D(6,5,15,16) 51.7199 -DE/DX = 0.0 ! ! D21 D(7,5,15,16) -68.3439 -DE/DX = 0.0 ! ! D22 D(5,7,9,10) 16.538 -DE/DX = 0.0 ! ! D23 D(5,7,9,11) -171.0556 -DE/DX = 0.0 ! ! D24 D(8,7,9,10) -103.0909 -DE/DX = 0.0 ! ! D25 D(8,7,9,11) 69.3155 -DE/DX = 0.0 ! ! D26 D(18,7,9,10) 146.9411 -DE/DX = 0.0 ! ! D27 D(18,7,9,11) -40.6525 -DE/DX = 0.0 ! ! D28 D(5,7,18,19) 75.6368 -DE/DX = 0.0 ! ! D29 D(8,7,18,19) -172.1436 -DE/DX = 0.0 ! ! D30 D(9,7,18,19) -56.6371 -DE/DX = 0.0 ! ! D31 D(7,9,11,12) -170.8056 -DE/DX = 0.0 ! ! D32 D(7,9,11,13) 68.0669 -DE/DX = 0.0 ! ! D33 D(7,9,11,14) -49.7485 -DE/DX = 0.0 ! ! D34 D(10,9,11,12) 1.4194 -DE/DX = 0.0 ! ! D35 D(10,9,11,13) -119.7081 -DE/DX = 0.0 ! ! D36 D(10,9,11,14) 122.4765 -DE/DX = 0.0 ! ! D37 D(5,15,16,17) 82.559 -DE/DX = 0.0 ! ! D38 D(7,18,19,20) -92.5545 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.975570 -2.407212 -0.291503 2 6 0 2.145842 -1.391502 0.063117 3 1 0 2.067943 -1.389400 1.149817 4 1 0 3.151494 -1.088623 -0.220601 5 6 0 1.122186 -0.455092 -0.549004 6 1 0 1.168250 -0.497844 -1.641415 7 6 0 -0.314371 -0.799036 -0.107583 8 1 0 -0.397611 -1.896303 -0.149052 9 6 0 -1.397462 -0.202537 -0.929771 10 1 0 -1.145741 0.186573 -1.905434 11 6 0 -2.811081 -0.295499 -0.493043 12 1 0 -3.492496 0.042573 -1.270822 13 1 0 -2.991107 0.302685 0.405105 14 1 0 -3.076890 -1.324607 -0.225515 15 8 0 1.526893 0.842979 -0.129427 16 8 0 0.784068 1.827385 -0.832717 17 1 0 -0.036950 1.864335 -0.318043 18 8 0 -0.503869 -0.590614 1.296114 19 8 0 -0.616031 0.808128 1.565581 20 1 0 0.301915 1.034287 1.760569 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089227 0.000000 3 H 1.766883 1.089490 0.000000 4 H 1.768191 1.087919 1.772735 0.000000 5 C 2.146006 1.516386 2.157169 2.151116 0.000000 6 H 2.473806 2.158644 3.065174 2.510177 1.094218 7 C 2.804262 2.536297 2.757717 3.479778 1.541702 8 H 2.431730 2.601729 2.832485 3.640551 2.132331 9 C 4.079868 3.867100 4.212168 4.688397 2.560741 10 H 4.367502 4.147292 4.705955 4.788634 2.719399 11 C 5.235645 5.107017 5.263125 6.021260 3.936902 12 H 6.071265 5.968821 6.231254 6.820937 4.697232 13 H 5.700587 5.419914 5.386255 6.329202 4.289957 14 H 5.167567 5.231130 5.325885 6.232855 4.300342 15 O 3.285015 2.326602 2.629205 2.525615 1.422962 16 O 4.432200 3.608071 3.990799 3.805587 2.324761 17 H 4.721975 3.938316 4.143908 4.346911 2.603205 18 O 3.459505 3.030292 2.696976 3.988749 2.463104 19 O 4.528086 3.837148 3.493666 4.580650 3.014729 20 H 4.342354 3.487959 3.060414 4.068400 2.867964 6 7 8 9 10 6 H 0.000000 7 C 2.154419 0.000000 8 H 2.575802 1.101201 0.000000 9 C 2.678903 1.484887 2.116144 0.000000 10 H 2.427485 2.212435 2.825411 1.080134 0.000000 11 C 4.146659 2.575984 2.916460 1.482462 2.236203 12 H 4.706585 3.487393 3.820461 2.136718 2.435309 13 H 4.704183 2.939652 3.445121 2.139357 2.959299 14 H 4.550772 2.814542 2.740661 2.139041 2.972395 15 O 2.052447 2.467173 3.347800 3.207102 3.275369 16 O 2.491641 2.937767 3.966057 2.981455 2.750845 17 H 2.963732 2.686038 3.781670 2.548953 2.562052 18 O 3.381371 1.431683 1.950544 2.429748 3.356476 19 O 3.895387 2.339541 3.209613 2.803365 3.565791 20 H 3.830334 2.689028 3.567120 3.414022 4.031613 11 12 13 14 15 11 C 0.000000 12 H 1.087915 0.000000 13 H 1.094031 1.768553 0.000000 14 H 1.096033 1.770473 1.747318 0.000000 15 O 4.499596 5.209386 4.581481 5.089448 0.000000 16 O 4.188928 4.654728 4.255451 5.021030 1.419668 17 H 3.520129 4.020871 3.418879 4.406716 1.877325 18 O 2.934519 3.990236 2.788949 3.078074 2.865546 19 O 3.205334 4.111606 2.691313 3.716505 2.732469 20 H 4.066675 4.956853 3.635453 4.574411 2.260366 16 17 18 19 20 16 O 0.000000 17 H 0.969704 0.000000 18 O 3.469499 2.974944 0.000000 19 O 2.958208 2.235833 1.428870 0.000000 20 H 2.754379 2.263722 1.872248 0.965295 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 1.994349 -2.268848 -0.790616 2 6 0 2.158617 -1.351147 -0.227361 3 1 0 2.076956 -1.580514 0.834576 4 1 0 3.163807 -0.990976 -0.435775 5 6 0 1.132688 -0.309933 -0.630812 6 1 0 1.182725 -0.119194 -1.707114 7 6 0 -0.303751 -0.745434 -0.278922 8 1 0 -0.381686 -1.809090 -0.553155 9 6 0 -1.386789 0.008096 -0.960179 10 1 0 -1.133533 0.596777 -1.829664 11 6 0 -2.801456 -0.181080 -0.559399 12 1 0 -3.481763 0.312043 -1.250465 13 1 0 -2.987394 0.211700 0.444620 14 1 0 -3.063345 -1.244560 -0.518011 15 8 0 1.529834 0.870757 0.056986 16 8 0 0.784822 1.979342 -0.424111 17 1 0 -0.038134 1.902815 0.083051 18 8 0 -0.499074 -0.841053 1.136148 19 8 0 -0.618743 0.467934 1.696418 20 1 0 0.297451 0.650991 1.939056 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0899820 1.2510226 1.1561100 ********************************************************************** 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 -- -19.32259 -19.32223 -19.31715 -19.31025 -10.35604 Alpha occ. eigenvalues -- -10.35458 -10.30602 -10.28875 -10.28402 -1.25125 Alpha occ. eigenvalues -- -1.23608 -1.03751 -1.01584 -0.89633 -0.86097 Alpha occ. eigenvalues -- -0.79617 -0.70984 -0.69647 -0.65247 -0.61357 Alpha occ. eigenvalues -- -0.59832 -0.57840 -0.54744 -0.54573 -0.53741 Alpha occ. eigenvalues -- -0.51098 -0.50441 -0.48756 -0.48136 -0.45930 Alpha occ. eigenvalues -- -0.45242 -0.44342 -0.40176 -0.39196 -0.38586 Alpha occ. eigenvalues -- -0.35670 -0.28529 Alpha virt. eigenvalues -- 0.02784 0.03291 0.03880 0.03964 0.05151 Alpha virt. eigenvalues -- 0.05472 0.05753 0.06463 0.06824 0.07690 Alpha virt. eigenvalues -- 0.07957 0.09139 0.10006 0.10587 0.11077 Alpha virt. eigenvalues -- 0.11352 0.11567 0.12234 0.12355 0.12631 Alpha virt. eigenvalues -- 0.13107 0.13140 0.13793 0.14680 0.14905 Alpha virt. eigenvalues -- 0.15356 0.15727 0.16549 0.17367 0.17969 Alpha virt. eigenvalues -- 0.18941 0.19155 0.19790 0.19982 0.20399 Alpha virt. eigenvalues -- 0.21120 0.21888 0.22354 0.22843 0.23156 Alpha virt. eigenvalues -- 0.23705 0.23878 0.24231 0.25124 0.25370 Alpha virt. eigenvalues -- 0.25527 0.26006 0.27054 0.27337 0.27501 Alpha virt. eigenvalues -- 0.28011 0.28795 0.29308 0.29737 0.30321 Alpha virt. eigenvalues -- 0.30635 0.31632 0.32193 0.32930 0.33473 Alpha virt. eigenvalues -- 0.33717 0.34250 0.34968 0.35234 0.35564 Alpha virt. eigenvalues -- 0.36512 0.37091 0.37535 0.37608 0.38359 Alpha virt. eigenvalues -- 0.38798 0.39264 0.39790 0.39876 0.40529 Alpha virt. eigenvalues -- 0.40713 0.41019 0.41598 0.42050 0.42212 Alpha virt. eigenvalues -- 0.42766 0.43075 0.43650 0.44617 0.45127 Alpha virt. eigenvalues -- 0.45543 0.46325 0.46750 0.46911 0.47640 Alpha virt. eigenvalues -- 0.48258 0.48813 0.49129 0.49506 0.50013 Alpha virt. eigenvalues -- 0.50458 0.51185 0.51575 0.52028 0.52184 Alpha virt. eigenvalues -- 0.52598 0.52729 0.53718 0.54272 0.54621 Alpha virt. eigenvalues -- 0.55741 0.55989 0.56378 0.57189 0.57639 Alpha virt. eigenvalues -- 0.58442 0.58600 0.59020 0.59470 0.60132 Alpha virt. eigenvalues -- 0.60729 0.61920 0.62496 0.63802 0.64993 Alpha virt. eigenvalues -- 0.65736 0.66712 0.67048 0.67612 0.68065 Alpha virt. eigenvalues -- 0.68987 0.70683 0.71837 0.72629 0.73049 Alpha virt. eigenvalues -- 0.73890 0.74368 0.75721 0.76069 0.76449 Alpha virt. eigenvalues -- 0.77337 0.77565 0.78578 0.79491 0.79902 Alpha virt. eigenvalues -- 0.80029 0.80958 0.81546 0.81972 0.83296 Alpha virt. eigenvalues -- 0.83712 0.84407 0.85061 0.85751 0.86502 Alpha virt. eigenvalues -- 0.87406 0.87834 0.88166 0.88859 0.90054 Alpha virt. eigenvalues -- 0.90116 0.90608 0.91291 0.92300 0.92808 Alpha virt. eigenvalues -- 0.92929 0.94142 0.94304 0.95103 0.95600 Alpha virt. eigenvalues -- 0.95982 0.96178 0.97607 0.98390 0.99837 Alpha virt. eigenvalues -- 0.99901 1.00804 1.01152 1.01706 1.02099 Alpha virt. eigenvalues -- 1.02194 1.03107 1.03398 1.04353 1.04840 Alpha virt. eigenvalues -- 1.06281 1.06755 1.07513 1.07885 1.08362 Alpha virt. eigenvalues -- 1.09100 1.09355 1.10540 1.10790 1.11664 Alpha virt. eigenvalues -- 1.12632 1.13081 1.14177 1.14588 1.15447 Alpha virt. eigenvalues -- 1.16038 1.16606 1.16932 1.17404 1.18590 Alpha virt. eigenvalues -- 1.19048 1.19364 1.20469 1.21127 1.21285 Alpha virt. eigenvalues -- 1.23368 1.23806 1.24537 1.25184 1.25949 Alpha virt. eigenvalues -- 1.26528 1.27745 1.28618 1.28715 1.29861 Alpha virt. eigenvalues -- 1.30265 1.30604 1.32048 1.32866 1.33507 Alpha virt. eigenvalues -- 1.34208 1.34437 1.35638 1.37503 1.37723 Alpha virt. eigenvalues -- 1.39053 1.39610 1.40186 1.41503 1.42084 Alpha virt. eigenvalues -- 1.42882 1.43367 1.43840 1.44393 1.45264 Alpha virt. eigenvalues -- 1.46226 1.46836 1.47202 1.48107 1.48760 Alpha virt. eigenvalues -- 1.49724 1.50649 1.50833 1.52173 1.53853 Alpha virt. eigenvalues -- 1.54129 1.54555 1.54953 1.56003 1.56649 Alpha virt. eigenvalues -- 1.57671 1.58225 1.59341 1.59925 1.60206 Alpha virt. eigenvalues -- 1.60326 1.61044 1.62021 1.62740 1.63773 Alpha virt. eigenvalues -- 1.64565 1.65256 1.65840 1.66069 1.67615 Alpha virt. eigenvalues -- 1.67748 1.69099 1.69776 1.70640 1.72155 Alpha virt. eigenvalues -- 1.72998 1.73511 1.74703 1.75154 1.76279 Alpha virt. eigenvalues -- 1.77191 1.78420 1.78893 1.79373 1.80732 Alpha virt. eigenvalues -- 1.81453 1.82834 1.83221 1.84338 1.84666 Alpha virt. eigenvalues -- 1.85417 1.86952 1.87364 1.88274 1.88380 Alpha virt. eigenvalues -- 1.90476 1.91210 1.92544 1.93100 1.93890 Alpha virt. eigenvalues -- 1.94603 1.96013 1.96717 1.98026 1.98805 Alpha virt. eigenvalues -- 2.01202 2.01414 2.02665 2.04252 2.05701 Alpha virt. eigenvalues -- 2.06409 2.06775 2.07666 2.10023 2.11206 Alpha virt. eigenvalues -- 2.12523 2.12890 2.13213 2.14751 2.15463 Alpha virt. eigenvalues -- 2.15926 2.18013 2.18881 2.19801 2.20439 Alpha virt. eigenvalues -- 2.21914 2.22410 2.24343 2.24647 2.27001 Alpha virt. eigenvalues -- 2.27268 2.27493 2.29050 2.30738 2.31334 Alpha virt. eigenvalues -- 2.32602 2.34127 2.35623 2.38313 2.39874 Alpha virt. eigenvalues -- 2.40774 2.41736 2.43069 2.46102 2.46946 Alpha virt. eigenvalues -- 2.47499 2.48129 2.50812 2.52089 2.53414 Alpha virt. eigenvalues -- 2.56218 2.56488 2.58376 2.59886 2.61692 Alpha virt. eigenvalues -- 2.64583 2.66417 2.68297 2.69298 2.69874 Alpha virt. eigenvalues -- 2.72010 2.72981 2.75426 2.75729 2.76477 Alpha virt. eigenvalues -- 2.78174 2.78929 2.81976 2.82189 2.83090 Alpha virt. eigenvalues -- 2.85187 2.87537 2.89849 2.91167 2.92892 Alpha virt. eigenvalues -- 2.95087 2.97108 2.98641 2.99903 3.02137 Alpha virt. eigenvalues -- 3.03391 3.04983 3.05912 3.08953 3.10998 Alpha virt. eigenvalues -- 3.13072 3.14378 3.16222 3.16557 3.18658 Alpha virt. eigenvalues -- 3.21761 3.22251 3.23994 3.25775 3.26431 Alpha virt. eigenvalues -- 3.27266 3.28153 3.31162 3.31760 3.34428 Alpha virt. eigenvalues -- 3.35449 3.37593 3.37867 3.41081 3.41377 Alpha virt. eigenvalues -- 3.43943 3.44371 3.45924 3.46464 3.48363 Alpha virt. eigenvalues -- 3.49182 3.50349 3.52609 3.53108 3.54531 Alpha virt. eigenvalues -- 3.54774 3.55656 3.56732 3.58325 3.59221 Alpha virt. eigenvalues -- 3.61165 3.61301 3.63151 3.64410 3.65487 Alpha virt. eigenvalues -- 3.66916 3.68811 3.70240 3.71641 3.72121 Alpha virt. eigenvalues -- 3.73605 3.75066 3.75923 3.77301 3.79018 Alpha virt. eigenvalues -- 3.79386 3.80946 3.82278 3.84896 3.85088 Alpha virt. eigenvalues -- 3.86986 3.87554 3.90158 3.90775 3.92060 Alpha virt. eigenvalues -- 3.92988 3.96198 3.97054 3.97750 3.99773 Alpha virt. eigenvalues -- 4.01926 4.02970 4.03607 4.05130 4.05574 Alpha virt. eigenvalues -- 4.06296 4.07347 4.07997 4.11262 4.11396 Alpha virt. eigenvalues -- 4.13946 4.14714 4.16041 4.17818 4.18869 Alpha virt. eigenvalues -- 4.20422 4.21987 4.22817 4.23811 4.25612 Alpha virt. eigenvalues -- 4.27263 4.28858 4.30370 4.30891 4.32890 Alpha virt. eigenvalues -- 4.36695 4.37707 4.38363 4.39313 4.39505 Alpha virt. eigenvalues -- 4.41753 4.42321 4.45332 4.45998 4.46473 Alpha virt. eigenvalues -- 4.48933 4.50024 4.52638 4.53959 4.56253 Alpha virt. eigenvalues -- 4.56360 4.58266 4.60216 4.61333 4.62845 Alpha virt. eigenvalues -- 4.63090 4.63851 4.65990 4.67339 4.68790 Alpha virt. eigenvalues -- 4.71034 4.72264 4.74533 4.76068 4.78732 Alpha virt. eigenvalues -- 4.80133 4.82128 4.83037 4.84997 4.86297 Alpha virt. eigenvalues -- 4.88990 4.89892 4.91288 4.92176 4.94739 Alpha virt. eigenvalues -- 4.97037 4.98384 4.98935 5.00421 5.01625 Alpha virt. eigenvalues -- 5.02953 5.04701 5.05134 5.06993 5.08631 Alpha virt. eigenvalues -- 5.09851 5.12349 5.13679 5.16246 5.17995 Alpha virt. eigenvalues -- 5.19324 5.19676 5.21453 5.23442 5.24235 Alpha virt. eigenvalues -- 5.24663 5.25943 5.28012 5.31888 5.32688 Alpha virt. eigenvalues -- 5.33988 5.35410 5.37497 5.39384 5.43083 Alpha virt. eigenvalues -- 5.44005 5.49027 5.50957 5.54475 5.54992 Alpha virt. eigenvalues -- 5.57522 5.58687 5.60953 5.64315 5.65493 Alpha virt. eigenvalues -- 5.70690 5.71366 5.78539 5.84101 5.86557 Alpha virt. eigenvalues -- 5.89571 5.92346 5.92897 5.95654 5.98132 Alpha virt. eigenvalues -- 6.03114 6.05209 6.06034 6.09851 6.15766 Alpha virt. eigenvalues -- 6.20516 6.28674 6.33925 6.34577 6.38194 Alpha virt. eigenvalues -- 6.43021 6.45290 6.48365 6.50006 6.51591 Alpha virt. eigenvalues -- 6.53492 6.54697 6.55981 6.57888 6.58321 Alpha virt. eigenvalues -- 6.61542 6.63601 6.65856 6.71667 6.73877 Alpha virt. eigenvalues -- 6.77365 6.80305 6.83022 6.84150 6.91147 Alpha virt. eigenvalues -- 6.92470 6.97512 6.97884 6.99549 7.00475 Alpha virt. eigenvalues -- 7.01761 7.03664 7.05795 7.06903 7.08386 Alpha virt. eigenvalues -- 7.10072 7.13403 7.15067 7.17577 7.20621 Alpha virt. eigenvalues -- 7.30089 7.33267 7.35461 7.40105 7.46373 Alpha virt. eigenvalues -- 7.48001 7.62613 7.69629 7.74431 7.75480 Alpha virt. eigenvalues -- 7.80855 7.85914 8.21832 8.25015 8.38297 Alpha virt. eigenvalues -- 8.43319 15.32703 15.43836 15.61242 15.87395 Alpha virt. eigenvalues -- 16.68608 17.23104 17.92512 18.41930 19.45756 Beta occ. eigenvalues -- -19.32221 -19.32189 -19.31697 -19.30983 -10.35684 Beta occ. eigenvalues -- -10.35442 -10.29510 -10.28876 -10.28471 -1.25042 Beta occ. eigenvalues -- -1.23518 -1.03606 -1.01462 -0.88224 -0.85451 Beta occ. eigenvalues -- -0.79396 -0.70638 -0.68210 -0.64994 -0.60774 Beta occ. eigenvalues -- -0.59677 -0.57252 -0.54621 -0.54122 -0.53583 Beta occ. eigenvalues -- -0.50635 -0.49312 -0.48477 -0.47665 -0.45862 Beta occ. eigenvalues -- -0.44799 -0.44117 -0.39969 -0.38962 -0.38374 Beta occ. eigenvalues -- -0.35422 Beta virt. eigenvalues -- 0.00095 0.03060 0.03472 0.04134 0.04205 Beta virt. eigenvalues -- 0.05273 0.05696 0.05984 0.06693 0.07053 Beta virt. eigenvalues -- 0.07997 0.08140 0.09419 0.10102 0.11005 Beta virt. eigenvalues -- 0.11217 0.11520 0.11723 0.12347 0.12579 Beta virt. eigenvalues -- 0.12840 0.13310 0.13472 0.14070 0.14802 Beta virt. eigenvalues -- 0.15139 0.15609 0.15893 0.16779 0.17612 Beta virt. eigenvalues -- 0.18107 0.19079 0.19290 0.19977 0.20284 Beta virt. eigenvalues -- 0.20521 0.21282 0.22055 0.22538 0.23018 Beta virt. eigenvalues -- 0.23301 0.23862 0.24304 0.24463 0.25260 Beta virt. eigenvalues -- 0.25541 0.25824 0.26194 0.27226 0.27472 Beta virt. eigenvalues -- 0.27847 0.28142 0.29077 0.29516 0.29920 Beta virt. eigenvalues -- 0.30519 0.30822 0.31903 0.32282 0.33037 Beta virt. eigenvalues -- 0.33623 0.33888 0.34430 0.35215 0.35456 Beta virt. eigenvalues -- 0.35800 0.36675 0.37282 0.37651 0.37779 Beta virt. eigenvalues -- 0.38504 0.38916 0.39563 0.39934 0.40062 Beta virt. eigenvalues -- 0.40681 0.40815 0.41269 0.41908 0.42222 Beta virt. eigenvalues -- 0.42302 0.42910 0.43187 0.43977 0.44835 Beta virt. eigenvalues -- 0.45302 0.45671 0.46546 0.47024 0.47113 Beta virt. eigenvalues -- 0.47705 0.48372 0.48913 0.49267 0.49560 Beta virt. eigenvalues -- 0.50212 0.50667 0.51361 0.51719 0.52129 Beta virt. eigenvalues -- 0.52245 0.52748 0.52868 0.53817 0.54368 Beta virt. eigenvalues -- 0.54740 0.55858 0.56147 0.56441 0.57312 Beta virt. eigenvalues -- 0.57783 0.58531 0.58817 0.59237 0.59709 Beta virt. eigenvalues -- 0.60218 0.60844 0.61972 0.62748 0.63850 Beta virt. eigenvalues -- 0.65019 0.65924 0.67035 0.67125 0.67651 Beta virt. eigenvalues -- 0.68172 0.69081 0.70696 0.71868 0.72850 Beta virt. eigenvalues -- 0.73067 0.73987 0.74513 0.75923 0.76164 Beta virt. eigenvalues -- 0.76622 0.77376 0.77665 0.78607 0.79577 Beta virt. eigenvalues -- 0.79931 0.80132 0.81017 0.81571 0.82015 Beta virt. eigenvalues -- 0.83386 0.83689 0.84442 0.85107 0.85857 Beta virt. eigenvalues -- 0.86577 0.87478 0.87931 0.88222 0.89073 Beta virt. eigenvalues -- 0.90100 0.90144 0.90638 0.91401 0.92350 Beta virt. eigenvalues -- 0.92871 0.93058 0.94217 0.94485 0.95226 Beta virt. eigenvalues -- 0.95628 0.96022 0.96352 0.97643 0.98505 Beta virt. eigenvalues -- 0.99885 0.99996 1.00916 1.01242 1.01899 Beta virt. eigenvalues -- 1.02238 1.02247 1.03251 1.03495 1.04519 Beta virt. eigenvalues -- 1.05103 1.06341 1.06796 1.07606 1.07928 Beta virt. eigenvalues -- 1.08646 1.09082 1.09387 1.10569 1.10853 Beta virt. eigenvalues -- 1.11741 1.12624 1.13227 1.14150 1.14631 Beta virt. eigenvalues -- 1.15480 1.16073 1.16622 1.16964 1.17577 Beta virt. eigenvalues -- 1.18595 1.19072 1.19480 1.20425 1.21149 Beta virt. eigenvalues -- 1.21348 1.23378 1.23782 1.24674 1.25226 Beta virt. eigenvalues -- 1.26016 1.26566 1.27790 1.28647 1.28701 Beta virt. eigenvalues -- 1.29947 1.30277 1.30622 1.32156 1.32985 Beta virt. eigenvalues -- 1.33497 1.34238 1.34445 1.35770 1.37507 Beta virt. eigenvalues -- 1.37894 1.39105 1.39647 1.40332 1.41606 Beta virt. eigenvalues -- 1.42156 1.42951 1.43423 1.43951 1.44494 Beta virt. eigenvalues -- 1.45444 1.46340 1.47029 1.47565 1.48199 Beta virt. eigenvalues -- 1.48855 1.49855 1.50792 1.50965 1.52173 Beta virt. eigenvalues -- 1.54030 1.54257 1.54713 1.55129 1.56218 Beta virt. eigenvalues -- 1.56821 1.57818 1.58246 1.59429 1.60058 Beta virt. eigenvalues -- 1.60276 1.60453 1.61115 1.62224 1.62835 Beta virt. eigenvalues -- 1.63887 1.64672 1.65376 1.66016 1.66178 Beta virt. eigenvalues -- 1.67825 1.67882 1.69378 1.69971 1.71049 Beta virt. eigenvalues -- 1.72319 1.73089 1.73560 1.74886 1.75227 Beta virt. eigenvalues -- 1.76348 1.77347 1.78650 1.79002 1.79578 Beta virt. eigenvalues -- 1.81044 1.81620 1.82903 1.83592 1.84513 Beta virt. eigenvalues -- 1.84731 1.85613 1.87040 1.87500 1.88429 Beta virt. eigenvalues -- 1.88515 1.90591 1.91289 1.92731 1.93431 Beta virt. eigenvalues -- 1.94033 1.94743 1.96141 1.97197 1.98138 Beta virt. eigenvalues -- 1.99003 2.01326 2.01634 2.02773 2.04551 Beta virt. eigenvalues -- 2.05774 2.06580 2.06963 2.07887 2.10159 Beta virt. eigenvalues -- 2.11258 2.12784 2.13253 2.13259 2.14868 Beta virt. eigenvalues -- 2.15575 2.16086 2.18179 2.19030 2.19926 Beta virt. eigenvalues -- 2.20608 2.22051 2.22582 2.24426 2.24762 Beta virt. eigenvalues -- 2.27087 2.27495 2.27660 2.29150 2.31180 Beta virt. eigenvalues -- 2.31458 2.32818 2.34211 2.36043 2.38386 Beta virt. eigenvalues -- 2.40109 2.40989 2.41889 2.43189 2.46175 Beta virt. eigenvalues -- 2.47228 2.47613 2.48350 2.51059 2.52220 Beta virt. eigenvalues -- 2.53538 2.56313 2.56808 2.58457 2.59995 Beta virt. eigenvalues -- 2.61777 2.64763 2.66599 2.68470 2.69424 Beta virt. eigenvalues -- 2.70164 2.72059 2.73109 2.75523 2.75904 Beta virt. eigenvalues -- 2.76565 2.78409 2.79085 2.82134 2.82394 Beta virt. eigenvalues -- 2.83142 2.85263 2.87627 2.90044 2.91248 Beta virt. eigenvalues -- 2.93137 2.95358 2.97514 2.98803 3.00163 Beta virt. eigenvalues -- 3.02377 3.03787 3.05157 3.06102 3.09397 Beta virt. eigenvalues -- 3.11488 3.13492 3.14659 3.16450 3.17753 Beta virt. eigenvalues -- 3.19249 3.22022 3.22909 3.24312 3.25905 Beta virt. eigenvalues -- 3.26605 3.27522 3.28830 3.31621 3.32014 Beta virt. eigenvalues -- 3.34803 3.35798 3.38210 3.38325 3.41479 Beta virt. eigenvalues -- 3.42144 3.44150 3.44589 3.46092 3.46719 Beta virt. eigenvalues -- 3.48575 3.49590 3.50724 3.53101 3.53498 Beta virt. eigenvalues -- 3.54928 3.55201 3.56666 3.57436 3.58949 Beta virt. eigenvalues -- 3.59834 3.61525 3.61973 3.63640 3.64742 Beta virt. eigenvalues -- 3.66047 3.67670 3.69359 3.70566 3.72462 Beta virt. eigenvalues -- 3.72721 3.73896 3.75400 3.76479 3.77657 Beta virt. eigenvalues -- 3.80275 3.80397 3.81617 3.82565 3.85301 Beta virt. eigenvalues -- 3.85811 3.87333 3.88523 3.90540 3.91555 Beta virt. eigenvalues -- 3.92353 3.93275 3.96436 3.97418 3.98266 Beta virt. eigenvalues -- 4.00108 4.02243 4.03143 4.03883 4.05314 Beta virt. eigenvalues -- 4.05911 4.06420 4.07604 4.08187 4.11444 Beta virt. eigenvalues -- 4.12016 4.14251 4.14909 4.16569 4.18113 Beta virt. eigenvalues -- 4.19271 4.20905 4.22197 4.23105 4.24177 Beta virt. eigenvalues -- 4.25937 4.27727 4.29174 4.30714 4.31104 Beta virt. eigenvalues -- 4.33339 4.36998 4.37963 4.38639 4.39684 Beta virt. eigenvalues -- 4.40030 4.42188 4.42535 4.45495 4.46319 Beta virt. eigenvalues -- 4.46893 4.49327 4.50469 4.52964 4.54561 Beta virt. eigenvalues -- 4.56394 4.56568 4.58411 4.60548 4.61616 Beta virt. eigenvalues -- 4.62985 4.63334 4.64047 4.66159 4.67545 Beta virt. eigenvalues -- 4.69043 4.71311 4.72619 4.74942 4.76427 Beta virt. eigenvalues -- 4.78955 4.80300 4.82325 4.83185 4.85157 Beta virt. eigenvalues -- 4.86576 4.89255 4.90378 4.91510 4.92733 Beta virt. eigenvalues -- 4.94939 4.97332 4.98701 4.99135 5.00665 Beta virt. eigenvalues -- 5.01786 5.03075 5.05068 5.05411 5.07190 Beta virt. eigenvalues -- 5.08952 5.09995 5.12737 5.13899 5.16460 Beta virt. eigenvalues -- 5.18387 5.19630 5.20056 5.21689 5.23802 Beta virt. eigenvalues -- 5.24435 5.24814 5.26225 5.28214 5.32042 Beta virt. eigenvalues -- 5.32949 5.34083 5.35686 5.37646 5.39570 Beta virt. eigenvalues -- 5.43404 5.44129 5.49309 5.51227 5.55040 Beta virt. eigenvalues -- 5.55306 5.57706 5.58803 5.61311 5.64599 Beta virt. eigenvalues -- 5.65607 5.70829 5.71629 5.78688 5.84596 Beta virt. eigenvalues -- 5.86636 5.89705 5.92684 5.93069 5.95831 Beta virt. eigenvalues -- 5.98351 6.03385 6.05554 6.06268 6.09937 Beta virt. eigenvalues -- 6.15813 6.20582 6.28791 6.34144 6.34711 Beta virt. eigenvalues -- 6.38313 6.43086 6.45372 6.48495 6.50196 Beta virt. eigenvalues -- 6.51664 6.53548 6.54736 6.56021 6.58018 Beta virt. eigenvalues -- 6.58392 6.61624 6.63653 6.65929 6.71784 Beta virt. eigenvalues -- 6.73911 6.77472 6.80338 6.83086 6.84178 Beta virt. eigenvalues -- 6.91192 6.92517 6.97593 6.97948 6.99611 Beta virt. eigenvalues -- 7.00558 7.01845 7.03718 7.05869 7.06959 Beta virt. eigenvalues -- 7.08425 7.10171 7.13475 7.15135 7.17638 Beta virt. eigenvalues -- 7.20673 7.30161 7.33347 7.35581 7.40147 Beta virt. eigenvalues -- 7.46411 7.48144 7.62677 7.69685 7.74456 Beta virt. eigenvalues -- 7.75531 7.80928 7.86007 8.21894 8.25080 Beta virt. eigenvalues -- 8.38346 8.43356 15.32752 15.43915 15.61282 Beta virt. eigenvalues -- 15.87452 16.70131 17.23152 17.92527 18.41952 Beta virt. eigenvalues -- 19.46168 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.377047 0.400522 0.003934 -0.017364 -0.007030 -0.011373 2 C 0.400522 6.348265 0.407266 0.417056 -0.368163 -0.143270 3 H 0.003934 0.407266 0.391670 -0.013365 -0.025543 -0.002956 4 H -0.017364 0.417056 -0.013365 0.386241 -0.028184 -0.025686 5 C -0.007030 -0.368163 -0.025543 -0.028184 6.104412 0.310985 6 H -0.011373 -0.143270 -0.002956 -0.025686 0.310985 0.628209 7 C 0.022845 0.111216 -0.044310 -0.003616 -0.242645 -0.018795 8 H -0.027566 -0.062845 -0.015169 0.006607 -0.080692 0.007280 9 C 0.011872 -0.001124 0.012840 -0.005301 0.084539 -0.011648 10 H 0.001946 0.008740 0.000632 0.000296 -0.036880 -0.037040 11 C -0.001317 -0.012981 -0.001996 0.000975 -0.021670 -0.001606 12 H -0.000104 -0.000309 -0.000053 0.000048 -0.000442 0.000409 13 H -0.000006 -0.000445 -0.000151 -0.000006 0.001187 0.000066 14 H 0.000103 0.000014 0.000099 0.000025 0.001124 -0.001414 15 O -0.004116 0.104295 0.006435 0.020830 -0.105898 -0.136740 16 O 0.001266 -0.012282 -0.001068 -0.003618 -0.017257 -0.002940 17 H 0.000343 0.002409 0.000124 -0.000471 -0.007191 0.001545 18 O -0.010858 0.000534 0.005577 0.004623 0.063768 0.009724 19 O 0.001221 -0.009803 -0.000137 -0.000820 0.011469 0.000527 20 H 0.000685 0.006117 0.003406 -0.000339 -0.024577 0.005999 7 8 9 10 11 12 1 H 0.022845 -0.027566 0.011872 0.001946 -0.001317 -0.000104 2 C 0.111216 -0.062845 -0.001124 0.008740 -0.012981 -0.000309 3 H -0.044310 -0.015169 0.012840 0.000632 -0.001996 -0.000053 4 H -0.003616 0.006607 -0.005301 0.000296 0.000975 0.000048 5 C -0.242645 -0.080692 0.084539 -0.036880 -0.021670 -0.000442 6 H -0.018795 0.007280 -0.011648 -0.037040 -0.001606 0.000409 7 C 6.149735 0.044514 -0.476540 -0.001762 0.076577 -0.015067 8 H 0.044514 0.849544 -0.438285 0.039858 -0.006736 -0.001168 9 C -0.476540 -0.438285 7.877704 -0.052262 -0.248360 0.014787 10 H -0.001762 0.039858 -0.052262 0.724895 -0.074159 -0.035427 11 C 0.076577 -0.006736 -0.248360 -0.074159 6.143243 0.405314 12 H -0.015067 -0.001168 0.014787 -0.035427 0.405314 0.374833 13 H -0.006682 -0.003063 -0.012718 -0.002790 0.373859 -0.009316 14 H -0.005743 -0.019987 0.010750 -0.001803 0.403326 -0.007801 15 O 0.042378 0.015687 -0.011414 0.002010 0.007780 0.000821 16 O 0.026816 -0.010674 -0.030383 -0.027709 -0.002266 0.000780 17 H 0.002784 -0.000561 -0.006457 0.000312 0.005188 0.001057 18 O -0.240527 0.026563 -0.023586 0.003802 -0.024549 0.003348 19 O -0.063320 -0.010495 0.000459 -0.002997 0.010753 0.001956 20 H 0.016150 -0.002028 0.000326 -0.003572 -0.000787 -0.000243 13 14 15 16 17 18 1 H -0.000006 0.000103 -0.004116 0.001266 0.000343 -0.010858 2 C -0.000445 0.000014 0.104295 -0.012282 0.002409 0.000534 3 H -0.000151 0.000099 0.006435 -0.001068 0.000124 0.005577 4 H -0.000006 0.000025 0.020830 -0.003618 -0.000471 0.004623 5 C 0.001187 0.001124 -0.105898 -0.017257 -0.007191 0.063768 6 H 0.000066 -0.001414 -0.136740 -0.002940 0.001545 0.009724 7 C -0.006682 -0.005743 0.042378 0.026816 0.002784 -0.240527 8 H -0.003063 -0.019987 0.015687 -0.010674 -0.000561 0.026563 9 C -0.012718 0.010750 -0.011414 -0.030383 -0.006457 -0.023586 10 H -0.002790 -0.001803 0.002010 -0.027709 0.000312 0.003802 11 C 0.373859 0.403326 0.007780 -0.002266 0.005188 -0.024549 12 H -0.009316 -0.007801 0.000821 0.000780 0.001057 0.003348 13 H 0.354749 0.015131 -0.000967 -0.000140 -0.001154 0.005633 14 H 0.015131 0.363711 0.000491 0.000475 0.000083 -0.000829 15 O -0.000967 0.000491 8.764988 -0.250611 0.040846 -0.027254 16 O -0.000140 0.000475 -0.250611 8.627821 0.137614 0.007145 17 H -0.001154 0.000083 0.040846 0.137614 0.532584 -0.003539 18 O 0.005633 -0.000829 -0.027254 0.007145 -0.003539 8.919106 19 O -0.020941 -0.000942 0.000061 -0.015257 0.006805 -0.228595 20 H 0.002676 -0.000274 0.005869 0.005044 -0.006482 0.034911 19 20 1 H 0.001221 0.000685 2 C -0.009803 0.006117 3 H -0.000137 0.003406 4 H -0.000820 -0.000339 5 C 0.011469 -0.024577 6 H 0.000527 0.005999 7 C -0.063320 0.016150 8 H -0.010495 -0.002028 9 C 0.000459 0.000326 10 H -0.002997 -0.003572 11 C 0.010753 -0.000787 12 H 0.001956 -0.000243 13 H -0.020941 0.002676 14 H -0.000942 -0.000274 15 O 0.000061 0.005869 16 O -0.015257 0.005044 17 H 0.006805 -0.006482 18 O -0.228595 0.034911 19 O 8.524317 0.140608 20 H 0.140608 0.645987 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H -0.002050 -0.000457 0.000005 0.000890 0.001466 -0.000060 2 C -0.000457 0.008419 0.000360 0.002283 0.002059 -0.003170 3 H 0.000005 0.000360 -0.003041 0.001942 -0.000744 -0.000674 4 H 0.000890 0.002283 0.001942 -0.002982 -0.001523 -0.000199 5 C 0.001466 0.002059 -0.000744 -0.001523 0.036664 -0.007691 6 H -0.000060 -0.003170 -0.000674 -0.000199 -0.007691 0.007455 7 C -0.000824 -0.008735 -0.002487 -0.000528 -0.025995 0.013298 8 H -0.000244 -0.004779 0.002751 -0.001338 0.006467 0.003907 9 C -0.000053 0.001918 -0.000190 0.001042 0.009824 -0.011759 10 H -0.000139 -0.000577 -0.000005 -0.000030 -0.004089 0.002221 11 C 0.000158 0.000204 0.000346 -0.000296 -0.004850 0.000147 12 H 0.000014 -0.000002 0.000019 -0.000010 0.000063 -0.000051 13 H 0.000029 -0.000026 0.000008 -0.000025 0.000136 0.000011 14 H -0.000010 0.000100 0.000009 0.000010 -0.000128 -0.000177 15 O -0.000100 0.000454 0.000272 0.000383 -0.004414 -0.001655 16 O 0.000002 0.000405 0.000069 -0.000018 0.001808 -0.001307 17 H 0.000086 0.000462 0.000113 0.000028 -0.000953 -0.000904 18 O 0.000221 0.001824 0.000095 0.000183 0.009675 -0.001630 19 O -0.000034 -0.000264 -0.000351 -0.000057 -0.004749 0.000486 20 H -0.000028 -0.000128 0.000094 -0.000056 0.000789 0.000319 7 8 9 10 11 12 1 H -0.000824 -0.000244 -0.000053 -0.000139 0.000158 0.000014 2 C -0.008735 -0.004779 0.001918 -0.000577 0.000204 -0.000002 3 H -0.002487 0.002751 -0.000190 -0.000005 0.000346 0.000019 4 H -0.000528 -0.001338 0.001042 -0.000030 -0.000296 -0.000010 5 C -0.025995 0.006467 0.009824 -0.004089 -0.004850 0.000063 6 H 0.013298 0.003907 -0.011759 0.002221 0.000147 -0.000051 7 C 0.053515 0.050526 -0.151360 0.032003 0.031876 -0.001929 8 H 0.050526 -0.019971 0.038619 -0.005557 0.001817 -0.000267 9 C -0.151360 0.038619 1.337608 -0.030698 -0.133309 0.006457 10 H 0.032003 -0.005557 -0.030698 -0.091018 0.011343 0.000500 11 C 0.031876 0.001817 -0.133309 0.011343 -0.013937 -0.000312 12 H -0.001929 -0.000267 0.006457 0.000500 -0.000312 -0.001550 13 H -0.004934 -0.000077 -0.011744 -0.000394 0.012248 0.000122 14 H 0.007287 0.002179 -0.021523 0.000798 0.015626 0.002203 15 O 0.004097 -0.000513 0.002682 -0.000092 -0.000348 -0.000022 16 O -0.003097 -0.000236 -0.009737 -0.002115 0.000819 0.000076 17 H -0.001684 -0.000614 0.005682 0.000579 0.000233 -0.000030 18 O -0.023509 -0.006514 -0.010569 -0.003857 0.002497 0.000678 19 O 0.008757 0.002236 -0.002082 0.000875 0.001669 -0.000162 20 H 0.000510 -0.000287 0.001276 -0.000125 -0.000659 -0.000020 13 14 15 16 17 18 1 H 0.000029 -0.000010 -0.000100 0.000002 0.000086 0.000221 2 C -0.000026 0.000100 0.000454 0.000405 0.000462 0.001824 3 H 0.000008 0.000009 0.000272 0.000069 0.000113 0.000095 4 H -0.000025 0.000010 0.000383 -0.000018 0.000028 0.000183 5 C 0.000136 -0.000128 -0.004414 0.001808 -0.000953 0.009675 6 H 0.000011 -0.000177 -0.001655 -0.001307 -0.000904 -0.001630 7 C -0.004934 0.007287 0.004097 -0.003097 -0.001684 -0.023509 8 H -0.000077 0.002179 -0.000513 -0.000236 -0.000614 -0.006514 9 C -0.011744 -0.021523 0.002682 -0.009737 0.005682 -0.010569 10 H -0.000394 0.000798 -0.000092 -0.002115 0.000579 -0.003857 11 C 0.012248 0.015626 -0.000348 0.000819 0.000233 0.002497 12 H 0.000122 0.002203 -0.000022 0.000076 -0.000030 0.000678 13 H 0.030493 -0.002444 -0.000104 0.000072 -0.000031 0.001661 14 H -0.002444 0.013710 -0.000039 0.000135 0.000065 0.000427 15 O -0.000104 -0.000039 0.000728 0.001007 -0.000428 -0.001046 16 O 0.000072 0.000135 0.001007 0.017376 0.003108 0.001452 17 H -0.000031 0.000065 -0.000428 0.003108 -0.005155 0.000463 18 O 0.001661 0.000427 -0.001046 0.001452 0.000463 0.046916 19 O -0.000553 -0.000127 -0.000029 0.000266 -0.000549 -0.002654 20 H -0.000044 -0.000018 -0.000423 -0.000305 0.000149 -0.000217 19 20 1 H -0.000034 -0.000028 2 C -0.000264 -0.000128 3 H -0.000351 0.000094 4 H -0.000057 -0.000056 5 C -0.004749 0.000789 6 H 0.000486 0.000319 7 C 0.008757 0.000510 8 H 0.002236 -0.000287 9 C -0.002082 0.001276 10 H 0.000875 -0.000125 11 C 0.001669 -0.000659 12 H -0.000162 -0.000020 13 H -0.000553 -0.000044 14 H -0.000127 -0.000018 15 O -0.000029 -0.000423 16 O 0.000266 -0.000305 17 H -0.000549 0.000149 18 O -0.002654 -0.000217 19 O 0.007977 0.001619 20 H 0.001619 -0.001660 Mulliken charges and spin densities: 1 2 1 H 0.257952 -0.001128 2 C -1.195210 0.000350 3 H 0.272765 -0.001409 4 H 0.262069 -0.000299 5 C 0.388686 0.013816 6 H 0.428725 -0.001432 7 C 0.625991 -0.023214 8 H 0.689215 0.068106 9 C -0.695199 1.022083 10 H 0.493909 -0.090377 11 C -1.030589 -0.074728 12 H 0.266577 0.005775 13 H 0.305076 0.024403 14 H 0.243459 0.018084 15 O -0.475492 0.000411 16 O -0.432755 0.009779 17 H 0.294163 0.000620 18 O -0.524998 0.016097 19 O -0.344869 0.012275 20 H 0.170524 0.000789 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.402424 -0.002486 5 C 0.817411 0.012384 7 C 1.315206 0.044891 9 C -0.201289 0.931707 11 C -0.215476 -0.026466 15 O -0.475492 0.000411 16 O -0.138593 0.010400 18 O -0.524998 0.016097 19 O -0.174345 0.013064 Electronic spatial extent (au): = 1238.3800 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2785 Y= -1.4646 Z= -1.2514 Tot= 1.9464 Quadrupole moment (field-independent basis, Debye-Ang): XX= -54.4700 YY= -56.1416 ZZ= -54.7948 XY= -4.4656 XZ= 2.9116 YZ= 3.5687 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.6655 YY= -1.0062 ZZ= 0.3406 XY= -4.4656 XZ= 2.9116 YZ= 3.5687 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.8549 YYY= 1.8135 ZZZ= 9.8423 XYY= -4.5833 XXY= -2.8462 XXZ= -0.8819 XZZ= 8.8749 YZZ= 7.1311 YYZ= 4.5862 XYZ= 2.5500 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -867.8814 YYYY= -394.3989 ZZZZ= -302.1442 XXXY= -0.3727 XXXZ= -6.7656 YYYX= -4.4549 YYYZ= 12.0376 ZZZX= 5.4742 ZZZY= 1.0177 XXYY= -219.3468 XXZZ= -198.0375 YYZZ= -117.2609 XXYZ= -2.8548 YYXZ= 1.6251 ZZXY= 0.9946 N-N= 5.198106055707D+02 E-N=-2.206753621183D+03 KE= 4.949953520957D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00013 0.56409 0.20128 0.18816 2 C(13) -0.00051 -0.57319 -0.20453 -0.19120 3 H(1) 0.00004 0.17429 0.06219 0.05814 4 H(1) -0.00006 -0.27268 -0.09730 -0.09096 5 C(13) 0.00284 3.19381 1.13963 1.06534 6 H(1) 0.00020 0.89109 0.31796 0.29724 7 C(13) -0.02836 -31.88263 -11.37652 -10.63490 8 H(1) 0.02273 101.61683 36.25941 33.89573 9 C(13) 0.03146 35.37229 12.62171 11.79893 10 H(1) -0.01395 -62.34923 -22.24775 -20.79746 11 C(13) -0.02490 -27.99231 -9.98835 -9.33723 12 H(1) 0.00079 3.54102 1.26352 1.18116 13 H(1) 0.02274 101.62958 36.26396 33.89998 14 H(1) 0.02006 89.67791 31.99931 29.91333 15 O(17) 0.00016 -0.09670 -0.03451 -0.03226 16 O(17) 0.00462 -2.79896 -0.99874 -0.93363 17 H(1) -0.00079 -3.51410 -1.25392 -1.17218 18 O(17) 0.04619 -28.00096 -9.99144 -9.34012 19 O(17) 0.00101 -0.61143 -0.21817 -0.20395 20 H(1) -0.00012 -0.54996 -0.19624 -0.18345 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.002936 -0.000620 -0.002316 2 Atom 0.003237 -0.000978 -0.002259 3 Atom 0.002244 -0.001206 -0.001039 4 Atom 0.002555 -0.001146 -0.001409 5 Atom 0.017207 -0.008501 -0.008706 6 Atom 0.010025 -0.006162 -0.003864 7 Atom -0.001831 0.000869 0.000962 8 Atom -0.003073 0.007118 -0.004045 9 Atom -0.532803 0.495091 0.037712 10 Atom -0.066551 0.016663 0.049888 11 Atom 0.008360 -0.003170 -0.005190 12 Atom 0.015411 -0.006662 -0.008749 13 Atom 0.006661 -0.010073 0.003411 14 Atom 0.007592 0.000277 -0.007869 15 Atom 0.016269 -0.012501 -0.003768 16 Atom 0.042719 -0.000173 -0.042546 17 Atom 0.004190 0.001866 -0.006056 18 Atom -0.050626 -0.022356 0.072982 19 Atom -0.020674 0.026455 -0.005781 20 Atom 0.000356 -0.003131 0.002775 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.002605 0.000015 0.000033 2 Atom -0.000869 0.000643 0.000188 3 Atom -0.001501 0.002060 -0.000677 4 Atom -0.000803 0.000406 -0.000037 5 Atom 0.003693 -0.005228 -0.003801 6 Atom -0.000138 -0.004148 0.000534 7 Atom -0.006947 0.004822 -0.020654 8 Atom -0.011724 0.005557 -0.002705 9 Atom 0.138578 0.103936 0.781414 10 Atom 0.022552 -0.022633 -0.026489 11 Atom 0.008829 -0.003403 0.010586 12 Atom -0.002901 0.003134 0.000502 13 Atom -0.001215 -0.012875 0.001168 14 Atom 0.009527 -0.004116 -0.004427 15 Atom -0.001192 -0.005476 0.001514 16 Atom 0.055680 0.008414 0.004657 17 Atom 0.013052 0.001828 0.007877 18 Atom -0.020094 0.018976 -0.062383 19 Atom -0.003862 0.008450 -0.013628 20 Atom 0.001075 0.005170 0.001177 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0023 -1.238 -0.442 -0.413 -0.0522 -0.0995 0.9937 1 H(1) Bbb -0.0020 -1.063 -0.379 -0.354 0.4641 0.8786 0.1123 Bcc 0.0043 2.301 0.821 0.767 0.8842 -0.4670 -0.0003 Baa -0.0024 -0.322 -0.115 -0.107 -0.1435 -0.2158 0.9658 2 C(13) Bbb -0.0011 -0.144 -0.051 -0.048 0.1577 0.9585 0.2376 Bcc 0.0035 0.466 0.166 0.155 0.9770 -0.1864 0.1036 Baa -0.0020 -1.086 -0.388 -0.362 -0.4665 -0.1300 0.8749 3 H(1) Bbb -0.0017 -0.930 -0.332 -0.310 0.2209 0.9407 0.2576 Bcc 0.0038 2.017 0.720 0.673 0.8565 -0.3135 0.4101 Baa -0.0015 -0.780 -0.278 -0.260 -0.1497 -0.2676 0.9518 4 H(1) Bbb -0.0013 -0.693 -0.247 -0.231 0.1656 0.9423 0.2910 Bcc 0.0028 1.473 0.526 0.491 0.9748 -0.2012 0.0967 Baa -0.0125 -1.672 -0.597 -0.558 0.0477 0.6681 0.7426 5 C(13) Bbb -0.0065 -0.867 -0.309 -0.289 -0.2543 0.7270 -0.6378 Bcc 0.0189 2.539 0.906 0.847 0.9659 0.1584 -0.2046 Baa -0.0063 -3.382 -1.207 -1.128 -0.0757 0.9409 -0.3300 6 H(1) Bbb -0.0048 -2.580 -0.921 -0.861 0.2559 0.3382 0.9056 Bcc 0.0112 5.962 2.127 1.989 0.9637 -0.0159 -0.2664 Baa -0.0199 -2.667 -0.952 -0.890 0.0919 0.7178 0.6901 7 C(13) Bbb -0.0044 -0.584 -0.208 -0.195 0.9480 0.1490 -0.2812 Bcc 0.0242 3.252 1.160 1.085 -0.3047 0.6801 -0.6668 Baa -0.0122 -6.496 -2.318 -2.167 0.8050 0.4322 -0.4065 8 H(1) Bbb -0.0040 -2.160 -0.771 -0.721 0.2102 0.4330 0.8766 Bcc 0.0162 8.656 3.089 2.887 -0.5548 0.7910 -0.2577 Baa -0.5512 -73.965 -26.393 -24.672 0.9941 -0.0702 -0.0823 9 C(13) Bbb -0.5478 -73.508 -26.229 -24.520 0.0237 -0.6015 0.7985 Bcc 1.0990 147.473 52.622 49.192 0.1056 0.7958 0.5963 Baa -0.0744 -39.672 -14.156 -13.233 0.9703 -0.2015 0.1338 10 H(1) Bbb 0.0029 1.556 0.555 0.519 0.1028 0.8444 0.5257 Bcc 0.0714 38.116 13.601 12.714 -0.2189 -0.4964 0.8401 Baa -0.0176 -2.368 -0.845 -0.790 -0.3170 0.6782 -0.6630 11 C(13) Bbb 0.0042 0.562 0.200 0.187 -0.4614 0.5005 0.7326 Bcc 0.0135 1.806 0.645 0.603 0.8286 0.5381 0.1543 Baa -0.0095 -5.043 -1.799 -1.682 -0.1559 -0.3297 0.9311 12 H(1) Bbb -0.0067 -3.578 -1.277 -1.194 0.0740 0.9361 0.3439 Bcc 0.0162 8.621 3.076 2.876 0.9850 -0.1225 0.1215 Baa -0.0102 -5.429 -1.937 -1.811 0.0232 0.9977 -0.0638 13 H(1) Bbb -0.0079 -4.236 -1.511 -1.413 0.6626 0.0324 0.7483 Bcc 0.0181 9.665 3.449 3.224 0.7486 -0.0596 -0.6603 Baa -0.0098 -5.235 -1.868 -1.746 -0.0070 0.4073 0.9133 14 H(1) Bbb -0.0058 -3.102 -1.107 -1.035 -0.6121 0.7205 -0.3260 Bcc 0.0156 8.337 2.975 2.781 0.7908 0.5613 -0.2443 Baa -0.0128 0.923 0.329 0.308 0.0104 0.9871 -0.1599 15 O(17) Bbb -0.0050 0.361 0.129 0.120 0.2546 0.1520 0.9550 Bcc 0.0177 -1.284 -0.458 -0.428 0.9670 -0.0506 -0.2497 Baa -0.0435 3.144 1.122 1.049 -0.1635 0.1048 0.9810 16 O(17) Bbb -0.0382 2.766 0.987 0.923 -0.5450 0.8193 -0.1783 Bcc 0.0817 -5.910 -2.109 -1.971 0.8223 0.5638 0.0768 Baa -0.0136 -7.236 -2.582 -2.414 -0.4326 0.6726 -0.6004 17 H(1) Bbb -0.0045 -2.387 -0.852 -0.796 -0.5936 0.2888 0.7512 Bcc 0.0180 9.623 3.434 3.210 0.6786 0.6814 0.2743 Baa -0.0635 4.598 1.641 1.534 0.7284 0.6558 0.1984 18 O(17) Bbb -0.0445 3.222 1.150 1.075 0.6658 -0.6091 -0.4309 Bcc 0.1081 -7.820 -2.790 -2.608 0.1617 -0.4460 0.8803 Baa -0.0246 1.780 0.635 0.594 0.8973 -0.0492 -0.4387 19 O(17) Bbb -0.0077 0.555 0.198 0.185 0.4235 0.3769 0.8238 Bcc 0.0323 -2.335 -0.833 -0.779 -0.1248 0.9250 -0.3590 Baa -0.0038 -2.014 -0.719 -0.672 0.7798 -0.2624 -0.5684 20 H(1) Bbb -0.0033 -1.786 -0.637 -0.596 0.1158 0.9527 -0.2810 Bcc 0.0071 3.800 1.356 1.268 0.6152 0.1533 0.7733 --------------------------------------------------------------------------------- 1\1\GINC-NODE221\FOpt\UwB97XD\Aug-CC-pVTZ\C5H11O4(2)\ROOT\26-Nov-2017\ 0\\#opt freq int=ultrafine wb97xd/aug-cc-pvtz\\Titel\\0,2\H,1.97557016 74,-2.4072117452,-0.2915030781\C,2.1458419526,-1.3915017571,0.06311748 62\H,2.0679433978,-1.3893995636,1.149816671\H,3.1514937675,-1.08862332 41,-0.2206005493\C,1.1221860498,-0.455091669,-0.5490035449\H,1.1682497 728,-0.4978437597,-1.6414149296\C,-0.314371033,-0.7990358904,-0.107583 0625\H,-0.3976109613,-1.8963029168,-0.1490521514\C,-1.3974617222,-0.20 25369178,-0.9297709906\H,-1.1457407941,0.1865727638,-1.9054343076\C,-2 .811081415,-0.2954992364,-0.4930427802\H,-3.4924964578,0.0425726263,-1 .2708219845\H,-2.9911073466,0.3026849398,0.4051048268\H,-3.0768904975, -1.3246068219,-0.2255152158\O,1.5268926124,0.8429792441,-0.129427355\O ,0.7840682425,1.8273846684,-0.832716525\H,-0.0369503525,1.8643346277,- 0.3180433808\O,-0.5038693735,-0.5906141284,1.2961144302\O,-0.616031172 3,0.808127564,1.5655805824\H,0.3019151633,1.0342872963,1.7605688588\\V ersion=EM64L-G09RevD.01\State=2-A\HF=-497.8373452\S2=0.754865\S2-1=0.\ S2A=0.750018\RMSD=7.716e-09\RMSF=9.136e-06\Dipole=-0.1139473,-0.667228 5,-0.3581289\Quadrupole=0.4881687,0.4261155,-0.9142842,-2.7750703,2.82 87962,2.6176445\PG=C01 [X(C5H11O4)]\\@ TERRY FORSTER, PORTLY ATLANTA BRAVES RELIEVER, ANNOUNCING THAT HE WAS GOING TO A FAT FARM: "A WAIST IS A TERRIBLE THING TO MIND." Job cpu time: 4 days 17 hours 36 minutes 49.3 seconds. File lengths (MBytes): RWF= 472 Int= 0 D2E= 0 Chk= 39 Scr= 1 Normal termination of Gaussian 09 at Sun Nov 26 12:42:48 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-ss-avtz-16ooh-15-p417.chk" ----- Titel ----- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. H,0,1.9755701674,-2.4072117452,-0.2915030781 C,0,2.1458419526,-1.3915017571,0.0631174862 H,0,2.0679433978,-1.3893995636,1.149816671 H,0,3.1514937675,-1.0886233241,-0.2206005493 C,0,1.1221860498,-0.455091669,-0.5490035449 H,0,1.1682497728,-0.4978437597,-1.6414149296 C,0,-0.314371033,-0.7990358904,-0.1075830625 H,0,-0.3976109613,-1.8963029168,-0.1490521514 C,0,-1.3974617222,-0.2025369178,-0.9297709906 H,0,-1.1457407941,0.1865727638,-1.9054343076 C,0,-2.811081415,-0.2954992364,-0.4930427802 H,0,-3.4924964578,0.0425726263,-1.2708219845 H,0,-2.9911073466,0.3026849398,0.4051048268 H,0,-3.0768904975,-1.3246068219,-0.2255152158 O,0,1.5268926124,0.8429792441,-0.129427355 O,0,0.7840682425,1.8273846684,-0.832716525 H,0,-0.0369503525,1.8643346277,-0.3180433808 O,0,-0.5038693735,-0.5906141284,1.2961144302 O,0,-0.6160311723,0.808127564,1.5655805824 H,0,0.3019151633,1.0342872963,1.7605688588 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0892 calculate D2E/DX2 analytically ! ! R2 R(2,3) 1.0895 calculate D2E/DX2 analytically ! ! R3 R(2,4) 1.0879 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.5164 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.0942 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.5417 calculate D2E/DX2 analytically ! ! R7 R(5,15) 1.423 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.1012 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.4849 calculate D2E/DX2 analytically ! ! R10 R(7,18) 1.4317 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.0801 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.4825 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.0879 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.094 calculate D2E/DX2 analytically ! ! R15 R(11,14) 1.096 calculate D2E/DX2 analytically ! ! R16 R(15,16) 1.4197 calculate D2E/DX2 analytically ! ! R17 R(16,17) 0.9697 calculate D2E/DX2 analytically ! ! R18 R(18,19) 1.4289 calculate D2E/DX2 analytically ! ! R19 R(19,20) 0.9653 calculate D2E/DX2 analytically ! ! A1 A(1,2,3) 108.3825 calculate D2E/DX2 analytically ! ! A2 A(1,2,4) 108.615 calculate D2E/DX2 analytically ! ! A3 A(1,2,5) 109.8096 calculate D2E/DX2 analytically ! ! A4 A(3,2,4) 109.0067 calculate D2E/DX2 analytically ! ! A5 A(3,2,5) 110.6818 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 110.293 calculate D2E/DX2 analytically ! ! A7 A(2,5,6) 110.5154 calculate D2E/DX2 analytically ! ! A8 A(2,5,7) 112.0662 calculate D2E/DX2 analytically ! ! A9 A(2,5,15) 104.614 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 108.4428 calculate D2E/DX2 analytically ! ! A11 A(6,5,15) 108.5446 calculate D2E/DX2 analytically ! ! A12 A(7,5,15) 112.5881 calculate D2E/DX2 analytically ! ! A13 A(5,7,8) 106.3766 calculate D2E/DX2 analytically ! ! A14 A(5,7,9) 115.5632 calculate D2E/DX2 analytically ! ! A15 A(5,7,18) 111.8131 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 108.9226 calculate D2E/DX2 analytically ! ! A17 A(8,7,18) 99.9027 calculate D2E/DX2 analytically ! ! A18 A(9,7,18) 112.8211 calculate D2E/DX2 analytically ! ! A19 A(7,9,10) 118.3514 calculate D2E/DX2 analytically ! ! A20 A(7,9,11) 120.4793 calculate D2E/DX2 analytically ! ! A21 A(10,9,11) 120.7249 calculate D2E/DX2 analytically ! ! A22 A(9,11,12) 111.5407 calculate D2E/DX2 analytically ! ! A23 A(9,11,13) 111.3752 calculate D2E/DX2 analytically ! ! A24 A(9,11,14) 111.2257 calculate D2E/DX2 analytically ! ! A25 A(12,11,13) 108.297 calculate D2E/DX2 analytically ! ! A26 A(12,11,14) 108.3234 calculate D2E/DX2 analytically ! ! A27 A(13,11,14) 105.8484 calculate D2E/DX2 analytically ! ! A28 A(5,15,16) 109.7344 calculate D2E/DX2 analytically ! ! A29 A(15,16,17) 101.9174 calculate D2E/DX2 analytically ! ! A30 A(7,18,19) 109.7428 calculate D2E/DX2 analytically ! ! A31 A(18,19,20) 101.1161 calculate D2E/DX2 analytically ! ! D1 D(1,2,5,6) -57.4837 calculate D2E/DX2 analytically ! ! D2 D(1,2,5,7) 63.5916 calculate D2E/DX2 analytically ! ! D3 D(1,2,5,15) -174.1312 calculate D2E/DX2 analytically ! ! D4 D(3,2,5,6) -177.1051 calculate D2E/DX2 analytically ! ! D5 D(3,2,5,7) -56.0298 calculate D2E/DX2 analytically ! ! D6 D(3,2,5,15) 66.2474 calculate D2E/DX2 analytically ! ! D7 D(4,2,5,6) 62.1818 calculate D2E/DX2 analytically ! ! D8 D(4,2,5,7) -176.743 calculate D2E/DX2 analytically ! ! D9 D(4,2,5,15) -54.4658 calculate D2E/DX2 analytically ! ! D10 D(2,5,7,8) -42.5512 calculate D2E/DX2 analytically ! ! D11 D(2,5,7,9) -163.5654 calculate D2E/DX2 analytically ! ! D12 D(2,5,7,18) 65.5495 calculate D2E/DX2 analytically ! ! D13 D(6,5,7,8) 79.7125 calculate D2E/DX2 analytically ! ! D14 D(6,5,7,9) -41.3016 calculate D2E/DX2 analytically ! ! D15 D(6,5,7,18) -172.1867 calculate D2E/DX2 analytically ! ! D16 D(15,5,7,8) -160.1649 calculate D2E/DX2 analytically ! ! D17 D(15,5,7,9) 78.821 calculate D2E/DX2 analytically ! ! D18 D(15,5,7,18) -52.0642 calculate D2E/DX2 analytically ! ! D19 D(2,5,15,16) 169.7205 calculate D2E/DX2 analytically ! ! D20 D(6,5,15,16) 51.7199 calculate D2E/DX2 analytically ! ! D21 D(7,5,15,16) -68.3439 calculate D2E/DX2 analytically ! ! D22 D(5,7,9,10) 16.538 calculate D2E/DX2 analytically ! ! D23 D(5,7,9,11) -171.0556 calculate D2E/DX2 analytically ! ! D24 D(8,7,9,10) -103.0909 calculate D2E/DX2 analytically ! ! D25 D(8,7,9,11) 69.3155 calculate D2E/DX2 analytically ! ! D26 D(18,7,9,10) 146.9411 calculate D2E/DX2 analytically ! ! D27 D(18,7,9,11) -40.6525 calculate D2E/DX2 analytically ! ! D28 D(5,7,18,19) 75.6368 calculate D2E/DX2 analytically ! ! D29 D(8,7,18,19) -172.1436 calculate D2E/DX2 analytically ! ! D30 D(9,7,18,19) -56.6371 calculate D2E/DX2 analytically ! ! D31 D(7,9,11,12) -170.8056 calculate D2E/DX2 analytically ! ! D32 D(7,9,11,13) 68.0669 calculate D2E/DX2 analytically ! ! D33 D(7,9,11,14) -49.7485 calculate D2E/DX2 analytically ! ! D34 D(10,9,11,12) 1.4194 calculate D2E/DX2 analytically ! ! D35 D(10,9,11,13) -119.7081 calculate D2E/DX2 analytically ! ! D36 D(10,9,11,14) 122.4765 calculate D2E/DX2 analytically ! ! D37 D(5,15,16,17) 82.559 calculate D2E/DX2 analytically ! ! D38 D(7,18,19,20) -92.5545 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 1.975570 -2.407212 -0.291503 2 6 0 2.145842 -1.391502 0.063117 3 1 0 2.067943 -1.389400 1.149817 4 1 0 3.151494 -1.088623 -0.220601 5 6 0 1.122186 -0.455092 -0.549004 6 1 0 1.168250 -0.497844 -1.641415 7 6 0 -0.314371 -0.799036 -0.107583 8 1 0 -0.397611 -1.896303 -0.149052 9 6 0 -1.397462 -0.202537 -0.929771 10 1 0 -1.145741 0.186573 -1.905434 11 6 0 -2.811081 -0.295499 -0.493043 12 1 0 -3.492496 0.042573 -1.270822 13 1 0 -2.991107 0.302685 0.405105 14 1 0 -3.076890 -1.324607 -0.225515 15 8 0 1.526893 0.842979 -0.129427 16 8 0 0.784068 1.827385 -0.832717 17 1 0 -0.036950 1.864335 -0.318043 18 8 0 -0.503869 -0.590614 1.296114 19 8 0 -0.616031 0.808128 1.565581 20 1 0 0.301915 1.034287 1.760569 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089227 0.000000 3 H 1.766883 1.089490 0.000000 4 H 1.768191 1.087919 1.772735 0.000000 5 C 2.146006 1.516386 2.157169 2.151116 0.000000 6 H 2.473806 2.158644 3.065174 2.510177 1.094218 7 C 2.804262 2.536297 2.757717 3.479778 1.541702 8 H 2.431730 2.601729 2.832485 3.640551 2.132331 9 C 4.079868 3.867100 4.212168 4.688397 2.560741 10 H 4.367502 4.147292 4.705955 4.788634 2.719399 11 C 5.235645 5.107017 5.263125 6.021260 3.936902 12 H 6.071265 5.968821 6.231254 6.820937 4.697232 13 H 5.700587 5.419914 5.386255 6.329202 4.289957 14 H 5.167567 5.231130 5.325885 6.232855 4.300342 15 O 3.285015 2.326602 2.629205 2.525615 1.422962 16 O 4.432200 3.608071 3.990799 3.805587 2.324761 17 H 4.721975 3.938316 4.143908 4.346911 2.603205 18 O 3.459505 3.030292 2.696976 3.988749 2.463104 19 O 4.528086 3.837148 3.493666 4.580650 3.014729 20 H 4.342354 3.487959 3.060414 4.068400 2.867964 6 7 8 9 10 6 H 0.000000 7 C 2.154419 0.000000 8 H 2.575802 1.101201 0.000000 9 C 2.678903 1.484887 2.116144 0.000000 10 H 2.427485 2.212435 2.825411 1.080134 0.000000 11 C 4.146659 2.575984 2.916460 1.482462 2.236203 12 H 4.706585 3.487393 3.820461 2.136718 2.435309 13 H 4.704183 2.939652 3.445121 2.139357 2.959299 14 H 4.550772 2.814542 2.740661 2.139041 2.972395 15 O 2.052447 2.467173 3.347800 3.207102 3.275369 16 O 2.491641 2.937767 3.966057 2.981455 2.750845 17 H 2.963732 2.686038 3.781670 2.548953 2.562052 18 O 3.381371 1.431683 1.950544 2.429748 3.356476 19 O 3.895387 2.339541 3.209613 2.803365 3.565791 20 H 3.830334 2.689028 3.567120 3.414022 4.031613 11 12 13 14 15 11 C 0.000000 12 H 1.087915 0.000000 13 H 1.094031 1.768553 0.000000 14 H 1.096033 1.770473 1.747318 0.000000 15 O 4.499596 5.209386 4.581481 5.089448 0.000000 16 O 4.188928 4.654728 4.255451 5.021030 1.419668 17 H 3.520129 4.020871 3.418879 4.406716 1.877325 18 O 2.934519 3.990236 2.788949 3.078074 2.865546 19 O 3.205334 4.111606 2.691313 3.716505 2.732469 20 H 4.066675 4.956853 3.635453 4.574411 2.260366 16 17 18 19 20 16 O 0.000000 17 H 0.969704 0.000000 18 O 3.469499 2.974944 0.000000 19 O 2.958208 2.235833 1.428870 0.000000 20 H 2.754379 2.263722 1.872248 0.965295 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 1.994349 -2.268848 -0.790616 2 6 0 2.158617 -1.351147 -0.227361 3 1 0 2.076956 -1.580514 0.834576 4 1 0 3.163807 -0.990976 -0.435775 5 6 0 1.132688 -0.309933 -0.630812 6 1 0 1.182725 -0.119194 -1.707114 7 6 0 -0.303751 -0.745434 -0.278922 8 1 0 -0.381686 -1.809090 -0.553155 9 6 0 -1.386789 0.008096 -0.960179 10 1 0 -1.133533 0.596777 -1.829664 11 6 0 -2.801456 -0.181080 -0.559399 12 1 0 -3.481763 0.312043 -1.250465 13 1 0 -2.987394 0.211700 0.444620 14 1 0 -3.063345 -1.244560 -0.518011 15 8 0 1.529834 0.870757 0.056986 16 8 0 0.784822 1.979342 -0.424111 17 1 0 -0.038134 1.902815 0.083051 18 8 0 -0.499074 -0.841053 1.136148 19 8 0 -0.618743 0.467934 1.696418 20 1 0 0.297451 0.650991 1.939056 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0899820 1.2510226 1.1561100 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 519.8229253377 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 519.8106055707 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.91D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-15-p417.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 = 0.7549 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) = -497.837345212 A.U. after 1 cycles NFock= 1 Conv=0.31D-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 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 0.13086925D+03 **** Warning!!: The largest beta MO coefficient is 0.14103544D+03 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= 6.54D+01 1.10D+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= 9.80D+00 3.44D-01. 60 vectors produced by pass 2 Test12= 7.31D-14 1.59D-09 XBig12= 6.34D-01 1.05D-01. 60 vectors produced by pass 3 Test12= 7.31D-14 1.59D-09 XBig12= 1.44D-02 1.40D-02. 60 vectors produced by pass 4 Test12= 7.31D-14 1.59D-09 XBig12= 1.97D-04 1.03D-03. 60 vectors produced by pass 5 Test12= 7.31D-14 1.59D-09 XBig12= 2.10D-06 1.18D-04. 60 vectors produced by pass 6 Test12= 7.31D-14 1.59D-09 XBig12= 2.75D-08 9.32D-06. 49 vectors produced by pass 7 Test12= 7.31D-14 1.59D-09 XBig12= 2.72D-10 1.06D-06. 7 vectors produced by pass 8 Test12= 7.31D-14 1.59D-09 XBig12= 2.52D-12 9.36D-08. 3 vectors produced by pass 9 Test12= 7.31D-14 1.59D-09 XBig12= 5.89D-14 1.82D-08. 2 vectors produced by pass 10 Test12= 7.31D-14 1.59D-09 XBig12= 1.74D-15 2.91D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 481 with 63 vectors. Isotropic polarizability for W= 0.000000 83.03 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 -- -19.32259 -19.32223 -19.31715 -19.31025 -10.35604 Alpha occ. eigenvalues -- -10.35459 -10.30602 -10.28875 -10.28402 -1.25125 Alpha occ. eigenvalues -- -1.23608 -1.03751 -1.01584 -0.89633 -0.86097 Alpha occ. eigenvalues -- -0.79617 -0.70984 -0.69647 -0.65247 -0.61357 Alpha occ. eigenvalues -- -0.59832 -0.57840 -0.54744 -0.54573 -0.53741 Alpha occ. eigenvalues -- -0.51098 -0.50441 -0.48756 -0.48136 -0.45930 Alpha occ. eigenvalues -- -0.45242 -0.44342 -0.40176 -0.39196 -0.38586 Alpha occ. eigenvalues -- -0.35670 -0.28529 Alpha virt. eigenvalues -- 0.02784 0.03291 0.03880 0.03964 0.05151 Alpha virt. eigenvalues -- 0.05472 0.05753 0.06463 0.06824 0.07690 Alpha virt. eigenvalues -- 0.07957 0.09139 0.10006 0.10587 0.11077 Alpha virt. eigenvalues -- 0.11352 0.11567 0.12234 0.12355 0.12631 Alpha virt. eigenvalues -- 0.13107 0.13140 0.13793 0.14680 0.14905 Alpha virt. eigenvalues -- 0.15356 0.15727 0.16549 0.17367 0.17969 Alpha virt. eigenvalues -- 0.18941 0.19155 0.19790 0.19982 0.20399 Alpha virt. eigenvalues -- 0.21120 0.21888 0.22354 0.22843 0.23156 Alpha virt. eigenvalues -- 0.23705 0.23878 0.24231 0.25124 0.25370 Alpha virt. eigenvalues -- 0.25527 0.26006 0.27054 0.27337 0.27501 Alpha virt. eigenvalues -- 0.28011 0.28795 0.29308 0.29737 0.30321 Alpha virt. eigenvalues -- 0.30635 0.31632 0.32193 0.32930 0.33473 Alpha virt. eigenvalues -- 0.33717 0.34250 0.34968 0.35234 0.35564 Alpha virt. eigenvalues -- 0.36512 0.37091 0.37535 0.37608 0.38359 Alpha virt. eigenvalues -- 0.38798 0.39264 0.39790 0.39876 0.40529 Alpha virt. eigenvalues -- 0.40713 0.41019 0.41598 0.42050 0.42212 Alpha virt. eigenvalues -- 0.42766 0.43075 0.43650 0.44617 0.45127 Alpha virt. eigenvalues -- 0.45543 0.46325 0.46750 0.46911 0.47640 Alpha virt. eigenvalues -- 0.48258 0.48813 0.49129 0.49506 0.50013 Alpha virt. eigenvalues -- 0.50458 0.51185 0.51575 0.52028 0.52184 Alpha virt. eigenvalues -- 0.52598 0.52729 0.53718 0.54272 0.54621 Alpha virt. eigenvalues -- 0.55741 0.55989 0.56378 0.57189 0.57639 Alpha virt. eigenvalues -- 0.58442 0.58600 0.59020 0.59470 0.60132 Alpha virt. eigenvalues -- 0.60729 0.61920 0.62496 0.63802 0.64993 Alpha virt. eigenvalues -- 0.65736 0.66712 0.67048 0.67612 0.68065 Alpha virt. eigenvalues -- 0.68987 0.70683 0.71837 0.72629 0.73049 Alpha virt. eigenvalues -- 0.73890 0.74368 0.75721 0.76069 0.76449 Alpha virt. eigenvalues -- 0.77337 0.77565 0.78578 0.79491 0.79902 Alpha virt. eigenvalues -- 0.80029 0.80958 0.81546 0.81972 0.83296 Alpha virt. eigenvalues -- 0.83712 0.84407 0.85061 0.85751 0.86502 Alpha virt. eigenvalues -- 0.87406 0.87834 0.88166 0.88859 0.90054 Alpha virt. eigenvalues -- 0.90116 0.90608 0.91291 0.92300 0.92808 Alpha virt. eigenvalues -- 0.92929 0.94142 0.94304 0.95103 0.95600 Alpha virt. eigenvalues -- 0.95982 0.96178 0.97607 0.98390 0.99837 Alpha virt. eigenvalues -- 0.99901 1.00804 1.01152 1.01706 1.02099 Alpha virt. eigenvalues -- 1.02194 1.03107 1.03398 1.04353 1.04840 Alpha virt. eigenvalues -- 1.06281 1.06755 1.07513 1.07885 1.08362 Alpha virt. eigenvalues -- 1.09100 1.09355 1.10540 1.10790 1.11664 Alpha virt. eigenvalues -- 1.12632 1.13081 1.14177 1.14588 1.15447 Alpha virt. eigenvalues -- 1.16038 1.16606 1.16932 1.17404 1.18590 Alpha virt. eigenvalues -- 1.19048 1.19364 1.20469 1.21127 1.21285 Alpha virt. eigenvalues -- 1.23368 1.23806 1.24537 1.25184 1.25949 Alpha virt. eigenvalues -- 1.26528 1.27745 1.28618 1.28715 1.29861 Alpha virt. eigenvalues -- 1.30265 1.30604 1.32048 1.32866 1.33507 Alpha virt. eigenvalues -- 1.34208 1.34437 1.35638 1.37503 1.37723 Alpha virt. eigenvalues -- 1.39053 1.39610 1.40186 1.41503 1.42084 Alpha virt. eigenvalues -- 1.42882 1.43367 1.43840 1.44393 1.45264 Alpha virt. eigenvalues -- 1.46226 1.46836 1.47202 1.48107 1.48760 Alpha virt. eigenvalues -- 1.49724 1.50649 1.50833 1.52173 1.53853 Alpha virt. eigenvalues -- 1.54129 1.54555 1.54953 1.56003 1.56649 Alpha virt. eigenvalues -- 1.57671 1.58225 1.59341 1.59925 1.60206 Alpha virt. eigenvalues -- 1.60326 1.61044 1.62021 1.62740 1.63773 Alpha virt. eigenvalues -- 1.64565 1.65256 1.65840 1.66069 1.67615 Alpha virt. eigenvalues -- 1.67748 1.69099 1.69776 1.70640 1.72155 Alpha virt. eigenvalues -- 1.72998 1.73511 1.74703 1.75154 1.76279 Alpha virt. eigenvalues -- 1.77191 1.78420 1.78893 1.79373 1.80732 Alpha virt. eigenvalues -- 1.81453 1.82834 1.83221 1.84338 1.84666 Alpha virt. eigenvalues -- 1.85417 1.86952 1.87364 1.88274 1.88380 Alpha virt. eigenvalues -- 1.90476 1.91210 1.92544 1.93100 1.93890 Alpha virt. eigenvalues -- 1.94603 1.96013 1.96717 1.98026 1.98805 Alpha virt. eigenvalues -- 2.01202 2.01414 2.02665 2.04252 2.05701 Alpha virt. eigenvalues -- 2.06409 2.06775 2.07666 2.10023 2.11206 Alpha virt. eigenvalues -- 2.12523 2.12890 2.13213 2.14751 2.15463 Alpha virt. eigenvalues -- 2.15926 2.18013 2.18881 2.19801 2.20439 Alpha virt. eigenvalues -- 2.21914 2.22410 2.24343 2.24647 2.27001 Alpha virt. eigenvalues -- 2.27268 2.27493 2.29050 2.30738 2.31334 Alpha virt. eigenvalues -- 2.32602 2.34127 2.35623 2.38313 2.39874 Alpha virt. eigenvalues -- 2.40774 2.41736 2.43069 2.46102 2.46946 Alpha virt. eigenvalues -- 2.47499 2.48129 2.50812 2.52089 2.53414 Alpha virt. eigenvalues -- 2.56218 2.56488 2.58376 2.59886 2.61691 Alpha virt. eigenvalues -- 2.64583 2.66417 2.68297 2.69298 2.69874 Alpha virt. eigenvalues -- 2.72010 2.72981 2.75426 2.75729 2.76477 Alpha virt. eigenvalues -- 2.78174 2.78929 2.81976 2.82189 2.83090 Alpha virt. eigenvalues -- 2.85187 2.87537 2.89849 2.91167 2.92892 Alpha virt. eigenvalues -- 2.95087 2.97108 2.98641 2.99903 3.02137 Alpha virt. eigenvalues -- 3.03391 3.04983 3.05912 3.08953 3.10998 Alpha virt. eigenvalues -- 3.13072 3.14378 3.16222 3.16557 3.18658 Alpha virt. eigenvalues -- 3.21761 3.22251 3.23994 3.25775 3.26431 Alpha virt. eigenvalues -- 3.27266 3.28153 3.31162 3.31760 3.34428 Alpha virt. eigenvalues -- 3.35449 3.37593 3.37867 3.41081 3.41377 Alpha virt. eigenvalues -- 3.43943 3.44371 3.45924 3.46464 3.48363 Alpha virt. eigenvalues -- 3.49182 3.50349 3.52609 3.53108 3.54531 Alpha virt. eigenvalues -- 3.54774 3.55656 3.56732 3.58325 3.59221 Alpha virt. eigenvalues -- 3.61165 3.61301 3.63151 3.64410 3.65487 Alpha virt. eigenvalues -- 3.66916 3.68811 3.70240 3.71641 3.72121 Alpha virt. eigenvalues -- 3.73605 3.75066 3.75923 3.77301 3.79018 Alpha virt. eigenvalues -- 3.79386 3.80946 3.82278 3.84896 3.85088 Alpha virt. eigenvalues -- 3.86986 3.87554 3.90158 3.90775 3.92060 Alpha virt. eigenvalues -- 3.92988 3.96198 3.97054 3.97750 3.99773 Alpha virt. eigenvalues -- 4.01926 4.02970 4.03607 4.05130 4.05574 Alpha virt. eigenvalues -- 4.06296 4.07347 4.07997 4.11262 4.11396 Alpha virt. eigenvalues -- 4.13946 4.14714 4.16041 4.17818 4.18869 Alpha virt. eigenvalues -- 4.20422 4.21987 4.22817 4.23811 4.25612 Alpha virt. eigenvalues -- 4.27263 4.28858 4.30370 4.30891 4.32890 Alpha virt. eigenvalues -- 4.36695 4.37707 4.38363 4.39313 4.39505 Alpha virt. eigenvalues -- 4.41753 4.42321 4.45332 4.45998 4.46473 Alpha virt. eigenvalues -- 4.48933 4.50024 4.52638 4.53959 4.56253 Alpha virt. eigenvalues -- 4.56360 4.58266 4.60216 4.61333 4.62845 Alpha virt. eigenvalues -- 4.63090 4.63851 4.65990 4.67339 4.68790 Alpha virt. eigenvalues -- 4.71034 4.72264 4.74533 4.76068 4.78732 Alpha virt. eigenvalues -- 4.80133 4.82128 4.83037 4.84997 4.86297 Alpha virt. eigenvalues -- 4.88990 4.89892 4.91288 4.92176 4.94739 Alpha virt. eigenvalues -- 4.97037 4.98384 4.98935 5.00421 5.01625 Alpha virt. eigenvalues -- 5.02953 5.04701 5.05134 5.06993 5.08631 Alpha virt. eigenvalues -- 5.09851 5.12349 5.13679 5.16246 5.17995 Alpha virt. eigenvalues -- 5.19324 5.19676 5.21453 5.23442 5.24235 Alpha virt. eigenvalues -- 5.24663 5.25943 5.28012 5.31888 5.32688 Alpha virt. eigenvalues -- 5.33988 5.35410 5.37497 5.39384 5.43083 Alpha virt. eigenvalues -- 5.44005 5.49027 5.50957 5.54475 5.54992 Alpha virt. eigenvalues -- 5.57522 5.58687 5.60953 5.64315 5.65493 Alpha virt. eigenvalues -- 5.70690 5.71366 5.78539 5.84101 5.86557 Alpha virt. eigenvalues -- 5.89571 5.92346 5.92897 5.95654 5.98132 Alpha virt. eigenvalues -- 6.03114 6.05209 6.06034 6.09851 6.15766 Alpha virt. eigenvalues -- 6.20516 6.28674 6.33925 6.34577 6.38194 Alpha virt. eigenvalues -- 6.43021 6.45290 6.48365 6.50006 6.51591 Alpha virt. eigenvalues -- 6.53492 6.54697 6.55981 6.57888 6.58321 Alpha virt. eigenvalues -- 6.61542 6.63601 6.65856 6.71667 6.73877 Alpha virt. eigenvalues -- 6.77365 6.80305 6.83022 6.84150 6.91147 Alpha virt. eigenvalues -- 6.92470 6.97512 6.97884 6.99549 7.00475 Alpha virt. eigenvalues -- 7.01761 7.03664 7.05795 7.06903 7.08386 Alpha virt. eigenvalues -- 7.10072 7.13403 7.15067 7.17577 7.20621 Alpha virt. eigenvalues -- 7.30089 7.33267 7.35461 7.40105 7.46373 Alpha virt. eigenvalues -- 7.48001 7.62613 7.69629 7.74431 7.75480 Alpha virt. eigenvalues -- 7.80855 7.85914 8.21832 8.25015 8.38297 Alpha virt. eigenvalues -- 8.43319 15.32703 15.43836 15.61242 15.87395 Alpha virt. eigenvalues -- 16.68608 17.23104 17.92512 18.41930 19.45756 Beta occ. eigenvalues -- -19.32221 -19.32189 -19.31697 -19.30983 -10.35684 Beta occ. eigenvalues -- -10.35442 -10.29510 -10.28876 -10.28471 -1.25042 Beta occ. eigenvalues -- -1.23518 -1.03606 -1.01462 -0.88224 -0.85451 Beta occ. eigenvalues -- -0.79396 -0.70638 -0.68210 -0.64994 -0.60774 Beta occ. eigenvalues -- -0.59677 -0.57252 -0.54621 -0.54122 -0.53583 Beta occ. eigenvalues -- -0.50635 -0.49312 -0.48477 -0.47665 -0.45862 Beta occ. eigenvalues -- -0.44799 -0.44117 -0.39969 -0.38962 -0.38374 Beta occ. eigenvalues -- -0.35422 Beta virt. eigenvalues -- 0.00095 0.03060 0.03472 0.04134 0.04205 Beta virt. eigenvalues -- 0.05273 0.05696 0.05984 0.06693 0.07053 Beta virt. eigenvalues -- 0.07997 0.08140 0.09419 0.10102 0.11005 Beta virt. eigenvalues -- 0.11217 0.11520 0.11723 0.12347 0.12579 Beta virt. eigenvalues -- 0.12840 0.13310 0.13472 0.14070 0.14802 Beta virt. eigenvalues -- 0.15139 0.15609 0.15893 0.16779 0.17612 Beta virt. eigenvalues -- 0.18107 0.19079 0.19290 0.19977 0.20284 Beta virt. eigenvalues -- 0.20521 0.21282 0.22055 0.22538 0.23018 Beta virt. eigenvalues -- 0.23301 0.23862 0.24304 0.24463 0.25260 Beta virt. eigenvalues -- 0.25541 0.25824 0.26194 0.27226 0.27472 Beta virt. eigenvalues -- 0.27847 0.28142 0.29077 0.29516 0.29920 Beta virt. eigenvalues -- 0.30519 0.30822 0.31903 0.32282 0.33037 Beta virt. eigenvalues -- 0.33623 0.33888 0.34430 0.35215 0.35456 Beta virt. eigenvalues -- 0.35800 0.36675 0.37282 0.37651 0.37779 Beta virt. eigenvalues -- 0.38504 0.38916 0.39563 0.39934 0.40062 Beta virt. eigenvalues -- 0.40681 0.40815 0.41269 0.41908 0.42222 Beta virt. eigenvalues -- 0.42302 0.42910 0.43187 0.43977 0.44835 Beta virt. eigenvalues -- 0.45302 0.45671 0.46546 0.47024 0.47113 Beta virt. eigenvalues -- 0.47705 0.48372 0.48913 0.49267 0.49560 Beta virt. eigenvalues -- 0.50213 0.50667 0.51361 0.51719 0.52129 Beta virt. eigenvalues -- 0.52245 0.52748 0.52868 0.53817 0.54368 Beta virt. eigenvalues -- 0.54740 0.55858 0.56147 0.56441 0.57312 Beta virt. eigenvalues -- 0.57783 0.58531 0.58817 0.59237 0.59709 Beta virt. eigenvalues -- 0.60218 0.60844 0.61972 0.62748 0.63850 Beta virt. eigenvalues -- 0.65019 0.65924 0.67035 0.67125 0.67651 Beta virt. eigenvalues -- 0.68172 0.69081 0.70696 0.71868 0.72850 Beta virt. eigenvalues -- 0.73067 0.73987 0.74513 0.75923 0.76164 Beta virt. eigenvalues -- 0.76622 0.77376 0.77665 0.78607 0.79577 Beta virt. eigenvalues -- 0.79931 0.80132 0.81017 0.81571 0.82015 Beta virt. eigenvalues -- 0.83386 0.83689 0.84442 0.85107 0.85857 Beta virt. eigenvalues -- 0.86577 0.87478 0.87931 0.88222 0.89073 Beta virt. eigenvalues -- 0.90100 0.90144 0.90638 0.91401 0.92350 Beta virt. eigenvalues -- 0.92871 0.93058 0.94217 0.94485 0.95226 Beta virt. eigenvalues -- 0.95628 0.96022 0.96352 0.97643 0.98505 Beta virt. eigenvalues -- 0.99885 0.99996 1.00916 1.01242 1.01899 Beta virt. eigenvalues -- 1.02238 1.02247 1.03251 1.03495 1.04519 Beta virt. eigenvalues -- 1.05103 1.06341 1.06796 1.07606 1.07928 Beta virt. eigenvalues -- 1.08646 1.09082 1.09386 1.10569 1.10853 Beta virt. eigenvalues -- 1.11741 1.12624 1.13227 1.14150 1.14631 Beta virt. eigenvalues -- 1.15480 1.16073 1.16622 1.16964 1.17577 Beta virt. eigenvalues -- 1.18595 1.19072 1.19480 1.20425 1.21149 Beta virt. eigenvalues -- 1.21348 1.23378 1.23782 1.24674 1.25226 Beta virt. eigenvalues -- 1.26016 1.26566 1.27790 1.28647 1.28701 Beta virt. eigenvalues -- 1.29947 1.30277 1.30622 1.32156 1.32985 Beta virt. eigenvalues -- 1.33497 1.34238 1.34445 1.35770 1.37507 Beta virt. eigenvalues -- 1.37894 1.39105 1.39647 1.40332 1.41606 Beta virt. eigenvalues -- 1.42156 1.42951 1.43423 1.43951 1.44494 Beta virt. eigenvalues -- 1.45444 1.46340 1.47029 1.47565 1.48199 Beta virt. eigenvalues -- 1.48855 1.49855 1.50792 1.50965 1.52173 Beta virt. eigenvalues -- 1.54030 1.54257 1.54713 1.55129 1.56218 Beta virt. eigenvalues -- 1.56821 1.57818 1.58246 1.59429 1.60058 Beta virt. eigenvalues -- 1.60276 1.60453 1.61115 1.62224 1.62835 Beta virt. eigenvalues -- 1.63887 1.64672 1.65376 1.66016 1.66178 Beta virt. eigenvalues -- 1.67825 1.67882 1.69378 1.69971 1.71049 Beta virt. eigenvalues -- 1.72319 1.73089 1.73560 1.74886 1.75227 Beta virt. eigenvalues -- 1.76348 1.77347 1.78650 1.79002 1.79578 Beta virt. eigenvalues -- 1.81044 1.81620 1.82903 1.83592 1.84513 Beta virt. eigenvalues -- 1.84731 1.85613 1.87040 1.87500 1.88429 Beta virt. eigenvalues -- 1.88515 1.90591 1.91289 1.92731 1.93431 Beta virt. eigenvalues -- 1.94033 1.94743 1.96141 1.97197 1.98138 Beta virt. eigenvalues -- 1.99003 2.01326 2.01634 2.02773 2.04551 Beta virt. eigenvalues -- 2.05774 2.06580 2.06963 2.07887 2.10159 Beta virt. eigenvalues -- 2.11258 2.12784 2.13253 2.13259 2.14868 Beta virt. eigenvalues -- 2.15575 2.16086 2.18179 2.19030 2.19926 Beta virt. eigenvalues -- 2.20608 2.22051 2.22582 2.24426 2.24762 Beta virt. eigenvalues -- 2.27087 2.27495 2.27660 2.29150 2.31180 Beta virt. eigenvalues -- 2.31458 2.32818 2.34211 2.36043 2.38386 Beta virt. eigenvalues -- 2.40109 2.40989 2.41889 2.43189 2.46175 Beta virt. eigenvalues -- 2.47228 2.47613 2.48350 2.51059 2.52220 Beta virt. eigenvalues -- 2.53538 2.56313 2.56808 2.58457 2.59995 Beta virt. eigenvalues -- 2.61777 2.64763 2.66599 2.68470 2.69424 Beta virt. eigenvalues -- 2.70164 2.72059 2.73109 2.75523 2.75904 Beta virt. eigenvalues -- 2.76565 2.78409 2.79085 2.82134 2.82394 Beta virt. eigenvalues -- 2.83142 2.85263 2.87627 2.90044 2.91248 Beta virt. eigenvalues -- 2.93137 2.95358 2.97514 2.98803 3.00163 Beta virt. eigenvalues -- 3.02377 3.03787 3.05156 3.06102 3.09397 Beta virt. eigenvalues -- 3.11488 3.13492 3.14659 3.16450 3.17753 Beta virt. eigenvalues -- 3.19249 3.22022 3.22909 3.24312 3.25905 Beta virt. eigenvalues -- 3.26605 3.27522 3.28830 3.31621 3.32014 Beta virt. eigenvalues -- 3.34803 3.35798 3.38210 3.38325 3.41479 Beta virt. eigenvalues -- 3.42144 3.44150 3.44589 3.46092 3.46719 Beta virt. eigenvalues -- 3.48575 3.49590 3.50724 3.53101 3.53498 Beta virt. eigenvalues -- 3.54928 3.55201 3.56666 3.57436 3.58949 Beta virt. eigenvalues -- 3.59834 3.61525 3.61973 3.63640 3.64741 Beta virt. eigenvalues -- 3.66047 3.67670 3.69359 3.70566 3.72462 Beta virt. eigenvalues -- 3.72721 3.73896 3.75400 3.76479 3.77657 Beta virt. eigenvalues -- 3.80275 3.80397 3.81617 3.82565 3.85301 Beta virt. eigenvalues -- 3.85811 3.87333 3.88523 3.90540 3.91555 Beta virt. eigenvalues -- 3.92353 3.93275 3.96436 3.97418 3.98266 Beta virt. eigenvalues -- 4.00108 4.02243 4.03143 4.03883 4.05314 Beta virt. eigenvalues -- 4.05911 4.06420 4.07604 4.08187 4.11444 Beta virt. eigenvalues -- 4.12016 4.14251 4.14909 4.16569 4.18113 Beta virt. eigenvalues -- 4.19271 4.20905 4.22197 4.23105 4.24177 Beta virt. eigenvalues -- 4.25937 4.27727 4.29174 4.30714 4.31104 Beta virt. eigenvalues -- 4.33339 4.36998 4.37963 4.38639 4.39684 Beta virt. eigenvalues -- 4.40030 4.42188 4.42535 4.45495 4.46319 Beta virt. eigenvalues -- 4.46893 4.49327 4.50469 4.52964 4.54561 Beta virt. eigenvalues -- 4.56394 4.56568 4.58411 4.60548 4.61616 Beta virt. eigenvalues -- 4.62985 4.63334 4.64047 4.66159 4.67545 Beta virt. eigenvalues -- 4.69043 4.71311 4.72619 4.74942 4.76427 Beta virt. eigenvalues -- 4.78955 4.80300 4.82325 4.83185 4.85157 Beta virt. eigenvalues -- 4.86576 4.89255 4.90378 4.91510 4.92733 Beta virt. eigenvalues -- 4.94939 4.97332 4.98701 4.99135 5.00665 Beta virt. eigenvalues -- 5.01786 5.03075 5.05068 5.05411 5.07190 Beta virt. eigenvalues -- 5.08952 5.09995 5.12737 5.13899 5.16460 Beta virt. eigenvalues -- 5.18387 5.19630 5.20056 5.21689 5.23802 Beta virt. eigenvalues -- 5.24435 5.24814 5.26225 5.28214 5.32042 Beta virt. eigenvalues -- 5.32949 5.34083 5.35686 5.37646 5.39570 Beta virt. eigenvalues -- 5.43404 5.44129 5.49309 5.51227 5.55040 Beta virt. eigenvalues -- 5.55306 5.57706 5.58803 5.61311 5.64599 Beta virt. eigenvalues -- 5.65607 5.70829 5.71629 5.78688 5.84596 Beta virt. eigenvalues -- 5.86636 5.89705 5.92684 5.93069 5.95831 Beta virt. eigenvalues -- 5.98351 6.03385 6.05554 6.06268 6.09937 Beta virt. eigenvalues -- 6.15813 6.20582 6.28791 6.34144 6.34710 Beta virt. eigenvalues -- 6.38313 6.43086 6.45372 6.48495 6.50196 Beta virt. eigenvalues -- 6.51664 6.53548 6.54736 6.56021 6.58018 Beta virt. eigenvalues -- 6.58392 6.61624 6.63653 6.65929 6.71784 Beta virt. eigenvalues -- 6.73911 6.77472 6.80338 6.83086 6.84178 Beta virt. eigenvalues -- 6.91192 6.92517 6.97593 6.97948 6.99611 Beta virt. eigenvalues -- 7.00558 7.01845 7.03718 7.05869 7.06959 Beta virt. eigenvalues -- 7.08425 7.10171 7.13475 7.15135 7.17638 Beta virt. eigenvalues -- 7.20673 7.30161 7.33347 7.35581 7.40147 Beta virt. eigenvalues -- 7.46411 7.48144 7.62677 7.69685 7.74456 Beta virt. eigenvalues -- 7.75531 7.80928 7.86007 8.21894 8.25080 Beta virt. eigenvalues -- 8.38346 8.43356 15.32752 15.43915 15.61282 Beta virt. eigenvalues -- 15.87452 16.70131 17.23152 17.92527 18.41952 Beta virt. eigenvalues -- 19.46168 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.377047 0.400522 0.003934 -0.017364 -0.007030 -0.011373 2 C 0.400522 6.348265 0.407266 0.417056 -0.368164 -0.143270 3 H 0.003934 0.407266 0.391670 -0.013365 -0.025543 -0.002956 4 H -0.017364 0.417056 -0.013365 0.386241 -0.028184 -0.025686 5 C -0.007030 -0.368164 -0.025543 -0.028184 6.104413 0.310985 6 H -0.011373 -0.143270 -0.002956 -0.025686 0.310985 0.628208 7 C 0.022845 0.111216 -0.044310 -0.003616 -0.242645 -0.018795 8 H -0.027566 -0.062845 -0.015169 0.006608 -0.080692 0.007280 9 C 0.011872 -0.001124 0.012840 -0.005301 0.084539 -0.011648 10 H 0.001946 0.008740 0.000632 0.000296 -0.036880 -0.037040 11 C -0.001317 -0.012981 -0.001996 0.000975 -0.021670 -0.001606 12 H -0.000104 -0.000309 -0.000053 0.000048 -0.000442 0.000409 13 H -0.000006 -0.000445 -0.000151 -0.000006 0.001187 0.000066 14 H 0.000103 0.000014 0.000099 0.000025 0.001124 -0.001414 15 O -0.004116 0.104295 0.006435 0.020830 -0.105898 -0.136739 16 O 0.001266 -0.012282 -0.001068 -0.003618 -0.017257 -0.002940 17 H 0.000343 0.002409 0.000124 -0.000471 -0.007191 0.001545 18 O -0.010858 0.000534 0.005577 0.004623 0.063768 0.009724 19 O 0.001221 -0.009803 -0.000137 -0.000820 0.011469 0.000527 20 H 0.000685 0.006117 0.003406 -0.000339 -0.024577 0.005999 7 8 9 10 11 12 1 H 0.022845 -0.027566 0.011872 0.001946 -0.001317 -0.000104 2 C 0.111216 -0.062845 -0.001124 0.008740 -0.012981 -0.000309 3 H -0.044310 -0.015169 0.012840 0.000632 -0.001996 -0.000053 4 H -0.003616 0.006608 -0.005301 0.000296 0.000975 0.000048 5 C -0.242645 -0.080692 0.084539 -0.036880 -0.021670 -0.000442 6 H -0.018795 0.007280 -0.011648 -0.037040 -0.001606 0.000409 7 C 6.149736 0.044514 -0.476540 -0.001762 0.076577 -0.015067 8 H 0.044514 0.849543 -0.438285 0.039858 -0.006736 -0.001168 9 C -0.476540 -0.438285 7.877703 -0.052262 -0.248359 0.014787 10 H -0.001762 0.039858 -0.052262 0.724896 -0.074159 -0.035427 11 C 0.076577 -0.006736 -0.248359 -0.074159 6.143242 0.405315 12 H -0.015067 -0.001168 0.014787 -0.035427 0.405315 0.374834 13 H -0.006682 -0.003063 -0.012718 -0.002790 0.373859 -0.009316 14 H -0.005743 -0.019987 0.010750 -0.001803 0.403326 -0.007801 15 O 0.042378 0.015687 -0.011414 0.002010 0.007780 0.000821 16 O 0.026815 -0.010674 -0.030383 -0.027709 -0.002266 0.000780 17 H 0.002784 -0.000561 -0.006457 0.000312 0.005188 0.001057 18 O -0.240527 0.026563 -0.023586 0.003802 -0.024549 0.003348 19 O -0.063320 -0.010495 0.000459 -0.002997 0.010753 0.001956 20 H 0.016150 -0.002028 0.000326 -0.003572 -0.000787 -0.000243 13 14 15 16 17 18 1 H -0.000006 0.000103 -0.004116 0.001266 0.000343 -0.010858 2 C -0.000445 0.000014 0.104295 -0.012282 0.002409 0.000534 3 H -0.000151 0.000099 0.006435 -0.001068 0.000124 0.005577 4 H -0.000006 0.000025 0.020830 -0.003618 -0.000471 0.004623 5 C 0.001187 0.001124 -0.105898 -0.017257 -0.007191 0.063768 6 H 0.000066 -0.001414 -0.136739 -0.002940 0.001545 0.009724 7 C -0.006682 -0.005743 0.042378 0.026815 0.002784 -0.240527 8 H -0.003063 -0.019987 0.015687 -0.010674 -0.000561 0.026563 9 C -0.012718 0.010750 -0.011414 -0.030383 -0.006457 -0.023586 10 H -0.002790 -0.001803 0.002010 -0.027709 0.000312 0.003802 11 C 0.373859 0.403326 0.007780 -0.002266 0.005188 -0.024549 12 H -0.009316 -0.007801 0.000821 0.000780 0.001057 0.003348 13 H 0.354750 0.015131 -0.000967 -0.000140 -0.001154 0.005633 14 H 0.015131 0.363712 0.000491 0.000475 0.000083 -0.000829 15 O -0.000967 0.000491 8.764988 -0.250611 0.040846 -0.027254 16 O -0.000140 0.000475 -0.250611 8.627821 0.137613 0.007145 17 H -0.001154 0.000083 0.040846 0.137613 0.532584 -0.003539 18 O 0.005633 -0.000829 -0.027254 0.007145 -0.003539 8.919106 19 O -0.020941 -0.000942 0.000061 -0.015257 0.006805 -0.228595 20 H 0.002676 -0.000274 0.005869 0.005044 -0.006482 0.034911 19 20 1 H 0.001221 0.000685 2 C -0.009803 0.006117 3 H -0.000137 0.003406 4 H -0.000820 -0.000339 5 C 0.011469 -0.024577 6 H 0.000527 0.005999 7 C -0.063320 0.016150 8 H -0.010495 -0.002028 9 C 0.000459 0.000326 10 H -0.002997 -0.003572 11 C 0.010753 -0.000787 12 H 0.001956 -0.000243 13 H -0.020941 0.002676 14 H -0.000942 -0.000274 15 O 0.000061 0.005869 16 O -0.015257 0.005044 17 H 0.006805 -0.006482 18 O -0.228595 0.034911 19 O 8.524317 0.140608 20 H 0.140608 0.645986 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H -0.002050 -0.000457 0.000005 0.000890 0.001466 -0.000060 2 C -0.000457 0.008419 0.000360 0.002283 0.002059 -0.003170 3 H 0.000005 0.000360 -0.003041 0.001942 -0.000744 -0.000674 4 H 0.000890 0.002283 0.001942 -0.002982 -0.001523 -0.000199 5 C 0.001466 0.002059 -0.000744 -0.001523 0.036664 -0.007691 6 H -0.000060 -0.003170 -0.000674 -0.000199 -0.007691 0.007455 7 C -0.000824 -0.008735 -0.002487 -0.000528 -0.025995 0.013298 8 H -0.000244 -0.004779 0.002751 -0.001338 0.006467 0.003907 9 C -0.000053 0.001918 -0.000190 0.001042 0.009824 -0.011759 10 H -0.000139 -0.000577 -0.000005 -0.000030 -0.004089 0.002221 11 C 0.000158 0.000204 0.000346 -0.000296 -0.004850 0.000147 12 H 0.000014 -0.000002 0.000019 -0.000010 0.000063 -0.000051 13 H 0.000029 -0.000026 0.000008 -0.000025 0.000136 0.000011 14 H -0.000010 0.000100 0.000009 0.000010 -0.000128 -0.000177 15 O -0.000100 0.000454 0.000272 0.000383 -0.004414 -0.001655 16 O 0.000002 0.000405 0.000069 -0.000018 0.001808 -0.001307 17 H 0.000086 0.000462 0.000113 0.000028 -0.000953 -0.000904 18 O 0.000221 0.001824 0.000095 0.000183 0.009675 -0.001630 19 O -0.000034 -0.000264 -0.000351 -0.000057 -0.004749 0.000486 20 H -0.000028 -0.000128 0.000094 -0.000056 0.000789 0.000319 7 8 9 10 11 12 1 H -0.000824 -0.000244 -0.000053 -0.000139 0.000158 0.000014 2 C -0.008735 -0.004779 0.001918 -0.000577 0.000204 -0.000002 3 H -0.002487 0.002751 -0.000190 -0.000005 0.000346 0.000019 4 H -0.000528 -0.001338 0.001042 -0.000030 -0.000296 -0.000010 5 C -0.025995 0.006467 0.009824 -0.004089 -0.004850 0.000063 6 H 0.013298 0.003907 -0.011759 0.002221 0.000147 -0.000051 7 C 0.053516 0.050526 -0.151360 0.032003 0.031876 -0.001929 8 H 0.050526 -0.019971 0.038619 -0.005557 0.001817 -0.000267 9 C -0.151360 0.038619 1.337608 -0.030698 -0.133309 0.006457 10 H 0.032003 -0.005557 -0.030698 -0.091018 0.011343 0.000500 11 C 0.031876 0.001817 -0.133309 0.011343 -0.013937 -0.000312 12 H -0.001929 -0.000267 0.006457 0.000500 -0.000312 -0.001550 13 H -0.004934 -0.000077 -0.011744 -0.000394 0.012248 0.000122 14 H 0.007287 0.002179 -0.021523 0.000798 0.015626 0.002203 15 O 0.004097 -0.000513 0.002682 -0.000092 -0.000348 -0.000022 16 O -0.003097 -0.000236 -0.009737 -0.002115 0.000819 0.000076 17 H -0.001684 -0.000614 0.005682 0.000579 0.000233 -0.000030 18 O -0.023509 -0.006514 -0.010569 -0.003857 0.002497 0.000678 19 O 0.008757 0.002236 -0.002082 0.000875 0.001669 -0.000162 20 H 0.000510 -0.000287 0.001276 -0.000125 -0.000659 -0.000020 13 14 15 16 17 18 1 H 0.000029 -0.000010 -0.000100 0.000002 0.000086 0.000221 2 C -0.000026 0.000100 0.000454 0.000405 0.000462 0.001824 3 H 0.000008 0.000009 0.000272 0.000069 0.000113 0.000095 4 H -0.000025 0.000010 0.000383 -0.000018 0.000028 0.000183 5 C 0.000136 -0.000128 -0.004414 0.001808 -0.000953 0.009675 6 H 0.000011 -0.000177 -0.001655 -0.001307 -0.000904 -0.001630 7 C -0.004934 0.007287 0.004097 -0.003097 -0.001684 -0.023509 8 H -0.000077 0.002179 -0.000513 -0.000236 -0.000614 -0.006514 9 C -0.011744 -0.021523 0.002682 -0.009737 0.005682 -0.010569 10 H -0.000394 0.000798 -0.000092 -0.002115 0.000579 -0.003857 11 C 0.012248 0.015626 -0.000348 0.000819 0.000233 0.002497 12 H 0.000122 0.002203 -0.000022 0.000076 -0.000030 0.000678 13 H 0.030493 -0.002444 -0.000104 0.000072 -0.000031 0.001661 14 H -0.002444 0.013710 -0.000039 0.000135 0.000065 0.000427 15 O -0.000104 -0.000039 0.000728 0.001007 -0.000428 -0.001046 16 O 0.000072 0.000135 0.001007 0.017376 0.003108 0.001452 17 H -0.000031 0.000065 -0.000428 0.003108 -0.005155 0.000463 18 O 0.001661 0.000427 -0.001046 0.001452 0.000463 0.046915 19 O -0.000553 -0.000127 -0.000029 0.000266 -0.000549 -0.002654 20 H -0.000044 -0.000018 -0.000423 -0.000305 0.000149 -0.000217 19 20 1 H -0.000034 -0.000028 2 C -0.000264 -0.000128 3 H -0.000351 0.000094 4 H -0.000057 -0.000056 5 C -0.004749 0.000789 6 H 0.000486 0.000319 7 C 0.008757 0.000510 8 H 0.002236 -0.000287 9 C -0.002082 0.001276 10 H 0.000875 -0.000125 11 C 0.001669 -0.000659 12 H -0.000162 -0.000020 13 H -0.000553 -0.000044 14 H -0.000127 -0.000018 15 O -0.000029 -0.000423 16 O 0.000266 -0.000305 17 H -0.000549 0.000149 18 O -0.002654 -0.000217 19 O 0.007977 0.001619 20 H 0.001619 -0.001660 Mulliken charges and spin densities: 1 2 1 H 0.257952 -0.001128 2 C -1.195210 0.000350 3 H 0.272765 -0.001409 4 H 0.262069 -0.000299 5 C 0.388685 0.013816 6 H 0.428725 -0.001432 7 C 0.625991 -0.023214 8 H 0.689215 0.068106 9 C -0.695198 1.022083 10 H 0.493909 -0.090377 11 C -1.030588 -0.074728 12 H 0.266576 0.005775 13 H 0.305076 0.024403 14 H 0.243459 0.018084 15 O -0.475492 0.000411 16 O -0.432755 0.009780 17 H 0.294163 0.000620 18 O -0.524998 0.016096 19 O -0.344869 0.012275 20 H 0.170524 0.000789 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.402424 -0.002486 5 C 0.817411 0.012384 7 C 1.315206 0.044892 9 C -0.201289 0.931707 11 C -0.215476 -0.026466 15 O -0.475492 0.000411 16 O -0.138592 0.010400 18 O -0.524998 0.016096 19 O -0.174345 0.013064 APT charges: 1 1 H 0.002827 2 C 0.004345 3 H 0.016479 4 H 0.004979 5 C 0.405679 6 H -0.042323 7 C 0.351660 8 H -0.025967 9 C -0.039690 10 H 0.017783 11 C 0.037068 12 H -0.008093 13 H 0.012764 14 H -0.011116 15 O -0.330946 16 O -0.310270 17 H 0.269151 18 O -0.305046 19 O -0.320153 20 H 0.270868 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 2 C 0.028630 5 C 0.363356 7 C 0.325693 9 C -0.021907 11 C 0.030623 15 O -0.330946 16 O -0.041118 18 O -0.305046 19 O -0.049285 Electronic spatial extent (au): = 1238.3800 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2785 Y= -1.4646 Z= -1.2514 Tot= 1.9464 Quadrupole moment (field-independent basis, Debye-Ang): XX= -54.4700 YY= -56.1416 ZZ= -54.7948 XY= -4.4656 XZ= 2.9116 YZ= 3.5687 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.6655 YY= -1.0062 ZZ= 0.3406 XY= -4.4656 XZ= 2.9116 YZ= 3.5687 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.8549 YYY= 1.8135 ZZZ= 9.8423 XYY= -4.5833 XXY= -2.8462 XXZ= -0.8819 XZZ= 8.8749 YZZ= 7.1311 YYZ= 4.5862 XYZ= 2.5500 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -867.8815 YYYY= -394.3988 ZZZZ= -302.1442 XXXY= -0.3727 XXXZ= -6.7655 YYYX= -4.4549 YYYZ= 12.0376 ZZZX= 5.4742 ZZZY= 1.0177 XXYY= -219.3468 XXZZ= -198.0375 YYZZ= -117.2609 XXYZ= -2.8548 YYXZ= 1.6251 ZZXY= 0.9946 N-N= 5.198106055707D+02 E-N=-2.206753623002D+03 KE= 4.949953514481D+02 Exact polarizability: 90.486 -4.102 82.592 1.143 1.281 76.000 Approx polarizability: 86.407 -3.150 93.390 0.542 1.632 85.283 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00013 0.56409 0.20128 0.18816 2 C(13) -0.00051 -0.57319 -0.20453 -0.19120 3 H(1) 0.00004 0.17429 0.06219 0.05814 4 H(1) -0.00006 -0.27268 -0.09730 -0.09096 5 C(13) 0.00284 3.19380 1.13963 1.06534 6 H(1) 0.00020 0.89109 0.31796 0.29724 7 C(13) -0.02836 -31.88258 -11.37650 -10.63488 8 H(1) 0.02273 101.61690 36.25943 33.89575 9 C(13) 0.03146 35.37229 12.62171 11.79893 10 H(1) -0.01395 -62.34922 -22.24775 -20.79746 11 C(13) -0.02490 -27.99231 -9.98835 -9.33723 12 H(1) 0.00079 3.54100 1.26352 1.18115 13 H(1) 0.02274 101.62949 36.26393 33.89995 14 H(1) 0.02006 89.67801 31.99934 29.91336 15 O(17) 0.00016 -0.09669 -0.03450 -0.03225 16 O(17) 0.00462 -2.79895 -0.99874 -0.93363 17 H(1) -0.00079 -3.51412 -1.25393 -1.17219 18 O(17) 0.04619 -28.00105 -9.99147 -9.34014 19 O(17) 0.00101 -0.61130 -0.21813 -0.20391 20 H(1) -0.00012 -0.55001 -0.19626 -0.18346 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.002936 -0.000620 -0.002316 2 Atom 0.003237 -0.000978 -0.002259 3 Atom 0.002244 -0.001206 -0.001039 4 Atom 0.002555 -0.001146 -0.001409 5 Atom 0.017207 -0.008501 -0.008706 6 Atom 0.010025 -0.006162 -0.003864 7 Atom -0.001831 0.000869 0.000962 8 Atom -0.003073 0.007118 -0.004045 9 Atom -0.532803 0.495092 0.037711 10 Atom -0.066551 0.016663 0.049888 11 Atom 0.008360 -0.003170 -0.005190 12 Atom 0.015411 -0.006662 -0.008749 13 Atom 0.006661 -0.010073 0.003411 14 Atom 0.007592 0.000277 -0.007869 15 Atom 0.016269 -0.012501 -0.003768 16 Atom 0.042719 -0.000173 -0.042546 17 Atom 0.004190 0.001866 -0.006056 18 Atom -0.050625 -0.022357 0.072982 19 Atom -0.020674 0.026456 -0.005782 20 Atom 0.000356 -0.003131 0.002775 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.002605 0.000015 0.000033 2 Atom -0.000869 0.000643 0.000188 3 Atom -0.001501 0.002060 -0.000677 4 Atom -0.000803 0.000406 -0.000037 5 Atom 0.003693 -0.005228 -0.003801 6 Atom -0.000138 -0.004148 0.000534 7 Atom -0.006947 0.004822 -0.020654 8 Atom -0.011724 0.005557 -0.002705 9 Atom 0.138578 0.103936 0.781413 10 Atom 0.022552 -0.022633 -0.026489 11 Atom 0.008829 -0.003403 0.010586 12 Atom -0.002901 0.003134 0.000502 13 Atom -0.001215 -0.012875 0.001169 14 Atom 0.009527 -0.004116 -0.004427 15 Atom -0.001192 -0.005476 0.001514 16 Atom 0.055681 0.008414 0.004657 17 Atom 0.013052 0.001828 0.007877 18 Atom -0.020092 0.018976 -0.062382 19 Atom -0.003863 0.008450 -0.013628 20 Atom 0.001075 0.005170 0.001177 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0023 -1.238 -0.442 -0.413 -0.0522 -0.0995 0.9937 1 H(1) Bbb -0.0020 -1.063 -0.379 -0.354 0.4641 0.8786 0.1123 Bcc 0.0043 2.301 0.821 0.767 0.8842 -0.4670 -0.0003 Baa -0.0024 -0.322 -0.115 -0.107 -0.1435 -0.2158 0.9658 2 C(13) Bbb -0.0011 -0.144 -0.051 -0.048 0.1577 0.9585 0.2376 Bcc 0.0035 0.466 0.166 0.155 0.9770 -0.1864 0.1036 Baa -0.0020 -1.086 -0.388 -0.362 -0.4665 -0.1300 0.8749 3 H(1) Bbb -0.0017 -0.930 -0.332 -0.310 0.2209 0.9407 0.2576 Bcc 0.0038 2.017 0.720 0.673 0.8565 -0.3135 0.4101 Baa -0.0015 -0.780 -0.278 -0.260 -0.1497 -0.2676 0.9518 4 H(1) Bbb -0.0013 -0.693 -0.247 -0.231 0.1656 0.9423 0.2910 Bcc 0.0028 1.473 0.526 0.491 0.9748 -0.2012 0.0967 Baa -0.0125 -1.672 -0.597 -0.558 0.0477 0.6681 0.7426 5 C(13) Bbb -0.0065 -0.867 -0.309 -0.289 -0.2543 0.7270 -0.6378 Bcc 0.0189 2.539 0.906 0.847 0.9659 0.1584 -0.2046 Baa -0.0063 -3.382 -1.207 -1.128 -0.0757 0.9409 -0.3300 6 H(1) Bbb -0.0048 -2.580 -0.921 -0.861 0.2559 0.3382 0.9056 Bcc 0.0112 5.962 2.127 1.989 0.9637 -0.0159 -0.2664 Baa -0.0199 -2.667 -0.952 -0.890 0.0919 0.7178 0.6901 7 C(13) Bbb -0.0044 -0.584 -0.208 -0.195 0.9480 0.1490 -0.2812 Bcc 0.0242 3.252 1.160 1.085 -0.3047 0.6801 -0.6668 Baa -0.0122 -6.496 -2.318 -2.167 0.8050 0.4322 -0.4065 8 H(1) Bbb -0.0040 -2.160 -0.771 -0.721 0.2102 0.4330 0.8766 Bcc 0.0162 8.656 3.089 2.887 -0.5548 0.7910 -0.2577 Baa -0.5512 -73.965 -26.393 -24.672 0.9941 -0.0702 -0.0823 9 C(13) Bbb -0.5478 -73.508 -26.229 -24.520 0.0237 -0.6015 0.7985 Bcc 1.0990 147.473 52.622 49.192 0.1056 0.7958 0.5963 Baa -0.0744 -39.672 -14.156 -13.233 0.9703 -0.2015 0.1338 10 H(1) Bbb 0.0029 1.556 0.555 0.519 0.1028 0.8444 0.5257 Bcc 0.0714 38.116 13.601 12.714 -0.2189 -0.4964 0.8401 Baa -0.0176 -2.368 -0.845 -0.790 -0.3170 0.6782 -0.6630 11 C(13) Bbb 0.0042 0.562 0.200 0.187 -0.4614 0.5005 0.7326 Bcc 0.0135 1.806 0.645 0.603 0.8286 0.5381 0.1543 Baa -0.0095 -5.043 -1.799 -1.682 -0.1559 -0.3297 0.9311 12 H(1) Bbb -0.0067 -3.578 -1.277 -1.194 0.0740 0.9361 0.3439 Bcc 0.0162 8.621 3.076 2.876 0.9850 -0.1225 0.1215 Baa -0.0102 -5.429 -1.937 -1.811 0.0232 0.9977 -0.0638 13 H(1) Bbb -0.0079 -4.236 -1.511 -1.413 0.6626 0.0324 0.7483 Bcc 0.0181 9.665 3.449 3.224 0.7486 -0.0596 -0.6603 Baa -0.0098 -5.235 -1.868 -1.746 -0.0070 0.4073 0.9133 14 H(1) Bbb -0.0058 -3.102 -1.107 -1.035 -0.6121 0.7205 -0.3260 Bcc 0.0156 8.337 2.975 2.781 0.7908 0.5613 -0.2443 Baa -0.0128 0.923 0.329 0.308 0.0104 0.9871 -0.1599 15 O(17) Bbb -0.0050 0.361 0.129 0.120 0.2546 0.1520 0.9550 Bcc 0.0177 -1.284 -0.458 -0.428 0.9670 -0.0506 -0.2497 Baa -0.0435 3.144 1.122 1.049 -0.1635 0.1048 0.9810 16 O(17) Bbb -0.0382 2.766 0.987 0.923 -0.5450 0.8193 -0.1783 Bcc 0.0817 -5.910 -2.109 -1.971 0.8223 0.5638 0.0768 Baa -0.0136 -7.236 -2.582 -2.414 -0.4326 0.6726 -0.6004 17 H(1) Bbb -0.0045 -2.387 -0.852 -0.796 -0.5936 0.2888 0.7512 Bcc 0.0180 9.623 3.434 3.210 0.6786 0.6814 0.2743 Baa -0.0635 4.598 1.641 1.534 0.7284 0.6558 0.1984 18 O(17) Bbb -0.0445 3.222 1.150 1.075 0.6658 -0.6091 -0.4309 Bcc 0.1081 -7.820 -2.790 -2.608 0.1617 -0.4460 0.8803 Baa -0.0246 1.780 0.635 0.594 0.8973 -0.0492 -0.4387 19 O(17) Bbb -0.0077 0.555 0.198 0.185 0.4235 0.3769 0.8238 Bcc 0.0323 -2.335 -0.833 -0.779 -0.1248 0.9250 -0.3590 Baa -0.0038 -2.014 -0.719 -0.672 0.7798 -0.2624 -0.5684 20 H(1) Bbb -0.0033 -1.786 -0.637 -0.596 0.1158 0.9527 -0.2810 Bcc 0.0071 3.800 1.356 1.268 0.6153 0.1533 0.7733 --------------------------------------------------------------------------------- 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 --- -6.2272 -2.2871 -0.0014 -0.0011 -0.0006 11.1994 Low frequencies --- 49.5958 70.6672 118.8984 Diagonal vibrational polarizability: 13.1925098 28.9031566 133.7867129 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 -- 49.5435 70.6480 118.8722 Red. masses -- 1.3546 2.0657 3.1009 Frc consts -- 0.0020 0.0061 0.0258 IR Inten -- 4.5726 1.5300 4.7724 Atom AN X Y Z X Y Z X Y Z 1 1 0.03 0.00 0.10 0.08 0.01 0.12 -0.11 -0.03 0.19 2 6 0.01 0.02 0.07 0.03 0.04 0.09 -0.08 0.01 0.11 3 1 0.00 0.06 0.08 0.00 0.08 0.09 -0.12 0.09 0.13 4 1 0.01 0.03 0.07 0.03 0.06 0.11 -0.06 -0.06 0.11 5 6 0.00 -0.01 0.01 0.02 0.00 0.01 -0.03 0.02 0.01 6 1 0.03 -0.04 0.01 0.06 -0.03 0.01 0.02 -0.03 0.01 7 6 0.00 -0.01 0.00 0.02 -0.03 -0.04 -0.04 0.07 -0.02 8 1 0.00 0.00 -0.04 0.04 -0.02 -0.08 -0.08 0.10 -0.13 9 6 0.01 0.03 0.01 0.03 -0.01 -0.03 -0.05 0.14 0.07 10 1 0.01 -0.17 -0.12 0.02 -0.09 -0.08 -0.05 0.41 0.26 11 6 0.01 0.07 0.01 0.04 0.17 0.10 -0.05 -0.14 -0.07 12 1 0.05 0.51 0.29 0.02 -0.13 -0.09 -0.09 -0.37 -0.19 13 1 0.14 -0.41 0.22 0.07 0.62 -0.07 -0.25 -0.05 -0.13 14 1 -0.17 0.08 -0.51 0.04 0.19 0.59 0.20 -0.19 0.04 15 8 -0.03 0.02 -0.01 -0.05 0.03 0.00 0.01 0.04 -0.03 16 8 -0.02 0.00 -0.08 -0.05 0.00 -0.07 0.13 0.07 -0.14 17 1 -0.05 0.00 -0.14 -0.07 0.00 -0.12 0.12 0.21 -0.15 18 8 0.00 -0.04 -0.01 -0.01 -0.08 -0.05 -0.02 -0.07 -0.02 19 8 0.02 -0.06 0.02 -0.02 -0.10 0.00 0.08 -0.12 0.10 20 1 0.04 -0.01 -0.10 0.00 -0.06 -0.09 0.13 -0.10 -0.11 4 5 6 A A A Frequencies -- 136.8105 180.2292 183.6395 Red. masses -- 4.9825 2.4487 2.7970 Frc consts -- 0.0549 0.0469 0.0556 IR Inten -- 5.6315 8.7569 46.3449 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.06 -0.20 0.12 0.08 -0.14 0.06 0.09 -0.22 2 6 0.03 0.01 -0.13 -0.07 -0.02 0.09 0.03 0.03 -0.12 3 1 0.09 -0.08 -0.14 -0.38 -0.23 0.02 0.10 -0.11 -0.14 4 1 0.02 0.03 -0.15 -0.02 0.04 0.46 -0.01 0.13 -0.13 5 6 0.01 0.04 0.02 0.01 0.02 0.00 -0.05 0.01 0.05 6 1 0.00 0.17 0.04 0.12 0.07 0.01 -0.09 0.13 0.07 7 6 0.02 -0.02 0.01 -0.01 0.01 -0.09 -0.03 -0.06 0.07 8 1 0.05 -0.01 -0.02 0.02 0.01 -0.09 0.00 -0.08 0.11 9 6 -0.02 -0.03 0.05 -0.06 -0.04 -0.06 0.00 -0.10 -0.04 10 1 -0.09 -0.12 -0.02 -0.16 -0.10 -0.14 0.07 -0.28 -0.14 11 6 0.01 -0.05 0.17 -0.01 -0.08 0.13 -0.04 0.04 -0.13 12 1 -0.05 0.00 0.26 -0.12 -0.07 0.24 0.06 0.02 -0.25 13 1 0.11 -0.11 0.21 0.14 -0.13 0.17 -0.10 0.17 -0.19 14 1 0.01 -0.05 0.12 0.03 -0.09 0.12 -0.12 0.07 -0.03 15 8 -0.02 -0.02 0.13 -0.03 -0.01 0.09 -0.12 -0.01 0.14 16 8 0.29 0.08 -0.12 0.04 0.03 0.06 0.06 0.04 -0.05 17 1 0.10 0.20 -0.42 -0.04 -0.01 -0.06 -0.08 0.10 -0.27 18 8 0.02 -0.02 0.00 -0.02 0.03 -0.10 -0.02 0.00 0.07 19 8 -0.31 -0.02 -0.07 0.12 0.05 -0.11 0.14 0.01 0.08 20 1 -0.36 0.21 -0.07 0.19 0.06 -0.37 0.27 0.14 -0.48 7 8 9 A A A Frequencies -- 214.5499 248.6828 288.1157 Red. masses -- 1.2395 2.8698 2.5825 Frc consts -- 0.0336 0.1046 0.1263 IR Inten -- 1.4412 21.9354 7.7091 Atom AN X Y Z X Y Z X Y Z 1 1 -0.30 -0.18 0.45 -0.11 -0.10 0.09 -0.30 -0.06 -0.05 2 6 0.01 0.03 0.02 0.01 -0.05 -0.01 -0.06 -0.09 -0.07 3 1 0.37 0.46 0.14 0.10 0.05 0.02 0.04 -0.09 -0.06 4 1 -0.02 -0.17 -0.48 0.01 -0.14 -0.15 -0.02 -0.28 -0.20 5 6 -0.01 0.00 0.00 0.02 -0.04 0.00 0.05 0.05 0.04 6 1 0.00 0.00 0.00 0.09 0.04 0.02 0.07 0.09 0.04 7 6 -0.02 -0.01 -0.02 0.02 0.01 -0.04 0.03 0.12 -0.02 8 1 0.00 -0.01 -0.02 -0.11 0.03 -0.08 0.02 0.12 -0.03 9 6 -0.02 -0.03 -0.03 0.05 0.18 0.11 0.05 0.06 -0.09 10 1 -0.05 -0.05 -0.06 0.06 0.42 0.27 -0.05 -0.44 -0.46 11 6 -0.01 -0.02 0.03 0.05 0.00 -0.01 0.11 -0.06 0.04 12 1 -0.04 0.00 0.06 0.03 -0.08 -0.05 -0.03 -0.18 0.09 13 1 0.04 -0.02 0.04 -0.08 -0.04 -0.01 0.17 -0.07 0.05 14 1 -0.02 -0.01 0.03 0.19 -0.03 -0.04 0.26 -0.10 0.10 15 8 0.00 -0.01 0.02 -0.13 -0.05 0.12 0.01 0.04 0.06 16 8 0.04 0.02 0.05 -0.10 -0.09 -0.02 -0.07 -0.06 -0.07 17 1 0.01 0.01 0.01 -0.25 -0.19 -0.26 -0.10 -0.10 -0.11 18 8 -0.04 0.00 -0.03 0.15 0.02 -0.01 -0.08 0.06 -0.04 19 8 0.04 0.01 -0.04 -0.02 0.03 -0.08 -0.01 -0.01 0.15 20 1 0.06 -0.01 -0.11 0.02 0.31 -0.43 0.02 -0.04 0.07 10 11 12 A A A Frequencies -- 292.7285 356.8810 368.2900 Red. masses -- 3.2537 2.0909 3.0299 Frc consts -- 0.1643 0.1569 0.2421 IR Inten -- 8.7534 21.4697 39.1794 Atom AN X Y Z X Y Z X Y Z 1 1 0.36 0.10 -0.16 0.30 0.03 0.03 -0.16 0.01 -0.11 2 6 0.18 0.07 -0.06 0.12 0.07 0.02 -0.05 -0.06 -0.03 3 1 0.28 -0.07 -0.08 0.12 0.08 0.03 -0.03 -0.15 -0.05 4 1 0.10 0.31 -0.06 0.07 0.24 0.06 -0.02 -0.15 -0.05 5 6 0.01 -0.05 0.07 0.03 -0.02 -0.02 0.00 0.02 0.06 6 1 -0.05 -0.04 0.06 0.05 -0.02 -0.02 -0.11 -0.05 0.05 7 6 -0.03 -0.02 0.01 -0.03 0.07 -0.01 0.01 -0.04 0.11 8 1 -0.07 -0.01 -0.02 -0.08 0.09 -0.08 0.03 0.00 -0.06 9 6 0.03 0.09 0.02 -0.10 0.11 0.05 0.07 0.08 0.16 10 1 0.03 0.47 0.29 -0.20 -0.52 -0.40 0.07 -0.43 -0.18 11 6 0.06 -0.03 0.07 -0.14 0.00 -0.02 0.03 -0.01 -0.01 12 1 -0.02 -0.02 0.15 -0.12 -0.11 -0.11 0.10 -0.09 -0.14 13 1 0.08 -0.12 0.11 -0.26 0.02 -0.05 -0.16 0.00 -0.05 14 1 0.15 -0.05 0.00 -0.04 -0.03 0.00 0.12 -0.03 -0.03 15 8 0.00 -0.03 0.03 0.06 -0.06 0.00 0.10 0.10 -0.08 16 8 -0.02 -0.08 -0.06 0.03 -0.09 0.03 -0.03 0.09 0.06 17 1 0.06 0.04 0.08 -0.09 -0.27 -0.19 -0.22 -0.32 -0.31 18 8 -0.28 0.00 -0.02 0.03 0.02 -0.03 -0.10 -0.10 0.05 19 8 0.05 0.04 -0.05 -0.01 0.00 0.02 0.00 -0.01 -0.16 20 1 0.09 -0.20 -0.02 -0.01 0.05 -0.05 0.06 0.08 -0.42 13 14 15 A A A Frequencies -- 386.0563 425.5015 525.2307 Red. masses -- 3.3816 1.6905 1.4261 Frc consts -- 0.2969 0.1803 0.2318 IR Inten -- 36.1274 51.2707 34.7626 Atom AN X Y Z X Y Z X Y Z 1 1 -0.25 0.02 -0.08 -0.02 -0.02 -0.01 0.05 -0.06 -0.04 2 6 -0.01 -0.06 -0.02 0.04 -0.04 0.00 0.09 -0.10 0.01 3 1 0.10 -0.15 -0.04 0.03 -0.05 0.00 0.15 -0.17 0.00 4 1 0.04 -0.24 -0.13 0.05 -0.09 -0.01 0.08 -0.10 -0.04 5 6 0.10 0.11 0.14 0.07 0.01 0.00 0.03 -0.06 0.03 6 1 0.13 0.19 0.15 0.07 0.00 0.00 0.08 -0.11 0.02 7 6 0.04 0.03 0.01 0.02 0.02 -0.01 0.00 0.00 -0.01 8 1 0.17 0.05 -0.07 0.08 0.01 0.03 -0.05 0.00 -0.02 9 6 -0.10 -0.07 0.04 -0.05 -0.08 -0.06 -0.02 0.03 0.01 10 1 -0.11 0.10 0.15 -0.04 0.41 0.28 -0.05 -0.15 -0.12 11 6 -0.16 0.03 -0.01 -0.06 0.01 0.01 -0.03 0.00 0.01 12 1 -0.04 0.11 -0.08 -0.04 0.10 0.05 -0.03 -0.02 -0.01 13 1 -0.21 0.08 -0.04 0.04 0.03 0.02 -0.07 -0.01 0.00 14 1 -0.31 0.07 -0.04 -0.17 0.04 0.01 -0.01 -0.01 -0.01 15 8 0.09 0.11 0.14 0.10 0.04 -0.03 -0.02 0.03 -0.02 16 8 -0.06 -0.10 -0.12 -0.02 -0.01 0.02 -0.04 0.06 0.00 17 1 0.11 0.07 0.17 -0.16 -0.29 -0.25 0.28 0.51 0.56 18 8 0.03 -0.05 -0.02 -0.03 0.02 0.00 0.01 0.01 -0.02 19 8 0.06 0.00 -0.13 -0.05 -0.02 0.09 -0.03 -0.01 0.01 20 1 -0.04 -0.26 0.44 0.08 0.30 -0.60 0.04 0.16 -0.37 16 17 18 A A A Frequencies -- 542.1145 611.0851 775.9375 Red. masses -- 2.1449 3.1505 3.2360 Frc consts -- 0.3714 0.6932 1.1479 IR Inten -- 40.7504 14.6596 1.7324 Atom AN X Y Z X Y Z X Y Z 1 1 -0.05 0.11 0.03 0.09 0.06 -0.14 -0.01 0.14 -0.18 2 6 -0.11 0.14 -0.01 0.02 -0.03 0.02 -0.07 0.02 0.03 3 1 -0.14 0.19 0.00 0.35 -0.24 -0.01 0.35 -0.23 0.00 4 1 -0.12 0.18 0.02 -0.10 0.22 -0.18 -0.24 0.31 -0.26 5 6 -0.07 0.07 0.01 -0.12 -0.07 0.20 -0.13 -0.06 0.18 6 1 -0.13 0.14 0.02 -0.14 -0.19 0.18 -0.08 -0.25 0.14 7 6 -0.02 0.02 0.04 -0.13 0.06 0.05 0.04 0.03 -0.02 8 1 0.04 0.03 -0.01 -0.19 0.09 -0.05 0.13 0.01 -0.01 9 6 0.03 0.00 -0.01 -0.06 0.07 -0.23 0.05 -0.09 0.13 10 1 0.06 -0.07 -0.04 0.02 0.19 -0.12 -0.02 -0.06 0.14 11 6 0.05 0.00 -0.01 0.03 0.00 -0.02 0.04 -0.02 0.03 12 1 0.03 -0.01 0.01 -0.27 -0.09 0.21 0.34 0.11 -0.18 13 1 0.07 -0.01 0.00 0.31 -0.05 0.06 -0.18 0.07 -0.05 14 1 0.07 0.00 0.00 0.19 -0.04 0.09 -0.19 0.04 -0.06 15 8 0.10 -0.03 0.01 0.05 0.04 -0.02 0.01 -0.01 -0.04 16 8 0.00 -0.16 -0.03 0.00 0.03 0.01 0.01 0.00 0.01 17 1 0.28 0.22 0.48 -0.08 -0.13 -0.13 -0.03 -0.05 -0.05 18 8 0.02 -0.03 0.03 0.13 -0.05 0.06 0.03 0.12 -0.24 19 8 -0.03 -0.02 -0.03 0.01 -0.03 -0.06 -0.01 -0.03 0.04 20 1 0.06 0.24 -0.55 -0.05 0.02 0.11 0.01 0.00 -0.02 19 20 21 A A A Frequencies -- 824.6775 894.5657 941.4268 Red. masses -- 5.6309 2.4493 2.7770 Frc consts -- 2.2563 1.1548 1.4501 IR Inten -- 22.0170 9.5973 15.3470 Atom AN X Y Z X Y Z X Y Z 1 1 0.04 -0.04 0.01 0.46 -0.40 0.31 -0.32 0.19 -0.09 2 6 0.04 -0.04 0.01 0.02 -0.10 -0.06 0.04 0.07 0.01 3 1 0.01 -0.03 0.01 -0.17 0.34 0.03 -0.12 -0.09 -0.03 4 1 0.06 -0.05 0.04 -0.02 0.16 0.19 0.18 -0.31 0.05 5 6 0.02 0.03 -0.04 -0.06 -0.08 -0.09 0.05 0.03 0.02 6 1 -0.16 -0.20 -0.10 -0.22 0.22 -0.03 -0.02 0.00 0.01 7 6 0.17 0.44 0.25 -0.09 0.05 0.09 -0.03 -0.10 0.12 8 1 0.29 0.49 -0.01 -0.21 0.03 0.17 -0.06 -0.18 0.46 9 6 0.00 -0.08 -0.04 -0.01 -0.04 0.03 0.02 0.02 -0.03 10 1 -0.07 0.11 0.07 0.04 -0.02 0.06 0.18 0.01 0.01 11 6 -0.01 -0.04 0.00 0.05 -0.01 -0.01 -0.06 0.06 0.00 12 1 0.11 0.12 -0.01 0.12 0.04 -0.03 -0.32 -0.17 0.09 13 1 0.10 0.11 -0.04 0.05 0.03 -0.02 -0.09 -0.16 0.08 14 1 -0.30 0.04 0.06 -0.03 0.01 0.00 0.32 -0.04 -0.04 15 8 -0.17 -0.13 -0.08 0.10 0.06 0.12 -0.03 0.00 -0.04 16 8 0.03 -0.02 0.03 -0.05 0.06 -0.04 0.02 -0.04 0.02 17 1 -0.01 0.13 -0.01 -0.03 0.00 -0.01 0.01 0.02 0.01 18 8 -0.04 -0.02 0.04 0.01 0.08 -0.05 0.00 0.20 -0.04 19 8 0.02 -0.11 -0.12 0.01 -0.09 -0.04 0.02 -0.19 -0.06 20 1 0.00 -0.05 -0.12 -0.02 -0.05 0.04 -0.03 -0.02 -0.01 22 23 24 A A A Frequencies -- 981.5437 995.7346 1002.5154 Red. masses -- 1.9788 1.7448 2.5426 Frc consts -- 1.1232 1.0193 1.5056 IR Inten -- 6.3261 2.9651 11.4133 Atom AN X Y Z X Y Z X Y Z 1 1 0.21 -0.14 0.08 0.00 0.04 -0.03 0.02 0.11 -0.14 2 6 -0.08 -0.02 -0.04 -0.07 0.04 -0.01 -0.09 0.03 0.02 3 1 -0.02 0.17 0.01 0.00 0.05 -0.01 0.21 -0.08 0.01 4 1 -0.18 0.27 -0.02 -0.12 0.15 -0.07 -0.24 0.30 -0.22 5 6 -0.02 -0.07 0.02 0.03 -0.06 0.00 0.06 -0.06 -0.04 6 1 -0.13 -0.08 0.01 0.09 -0.11 0.00 0.44 -0.17 -0.05 7 6 0.18 -0.02 0.03 0.09 -0.04 0.00 0.02 0.03 -0.13 8 1 0.39 -0.03 0.04 0.01 -0.04 0.04 -0.09 0.01 0.02 9 6 0.05 0.01 -0.08 0.06 0.10 0.03 -0.02 -0.02 -0.03 10 1 0.11 0.06 -0.03 0.11 -0.03 -0.05 -0.27 0.04 -0.06 11 6 -0.12 0.08 0.04 -0.09 -0.10 -0.08 0.05 0.01 0.06 12 1 -0.34 -0.24 0.03 -0.25 0.18 0.28 0.32 0.00 -0.22 13 1 -0.35 -0.22 0.11 0.54 0.20 -0.06 -0.33 -0.01 -0.01 14 1 0.36 -0.05 -0.14 -0.47 0.03 0.35 0.01 0.01 -0.18 15 8 0.02 -0.02 0.03 0.03 -0.02 0.03 0.04 -0.03 0.04 16 8 -0.03 0.04 -0.02 -0.03 0.04 -0.02 -0.03 0.05 -0.02 17 1 -0.01 0.02 0.00 0.00 0.01 0.02 0.00 -0.01 0.01 18 8 -0.01 -0.03 -0.02 -0.02 0.04 0.01 -0.04 0.09 0.18 19 8 0.00 0.03 0.01 0.00 -0.03 -0.01 0.02 -0.12 -0.06 20 1 0.01 0.00 -0.01 -0.01 0.00 0.01 -0.04 0.02 0.02 25 26 27 A A A Frequencies -- 1033.7195 1063.8280 1080.4993 Red. masses -- 5.5613 2.0240 2.1659 Frc consts -- 3.5013 1.3496 1.4898 IR Inten -- 2.4035 2.6936 5.9856 Atom AN X Y Z X Y Z X Y Z 1 1 0.47 -0.35 0.17 0.03 0.11 -0.15 0.26 -0.11 -0.01 2 6 -0.04 -0.14 -0.03 -0.08 0.02 0.03 0.02 -0.11 0.06 3 1 0.13 0.13 0.04 0.23 -0.11 0.02 0.34 -0.14 0.08 4 1 -0.18 0.30 0.01 -0.20 0.24 -0.22 -0.10 0.15 -0.09 5 6 -0.06 0.00 0.00 0.10 -0.06 -0.12 -0.06 0.18 -0.02 6 1 -0.14 0.07 0.01 0.48 -0.23 -0.13 0.10 0.23 -0.01 7 6 0.09 -0.04 -0.11 -0.08 0.06 0.09 -0.03 0.00 -0.08 8 1 0.25 -0.06 -0.04 -0.25 0.04 0.13 0.43 -0.03 -0.04 9 6 0.03 0.05 -0.01 -0.01 -0.07 0.05 -0.04 -0.04 0.10 10 1 -0.12 0.02 -0.07 0.30 -0.09 0.14 0.16 -0.12 0.12 11 6 -0.03 -0.03 0.00 0.00 0.05 -0.04 0.02 0.05 -0.09 12 1 -0.01 0.05 0.02 -0.23 -0.09 0.09 -0.30 -0.06 0.15 13 1 0.03 0.06 -0.02 0.13 -0.11 0.05 0.32 -0.10 0.03 14 1 -0.14 0.01 0.05 0.24 -0.02 0.04 0.30 -0.01 0.12 15 8 -0.16 0.34 -0.09 -0.02 0.09 0.02 0.01 -0.09 -0.02 16 8 0.16 -0.24 0.12 0.03 -0.04 0.02 -0.02 0.03 -0.02 17 1 0.04 0.06 -0.05 0.00 0.02 -0.01 0.01 -0.03 0.02 18 8 -0.02 0.08 0.10 0.00 -0.06 -0.06 -0.01 0.04 0.04 19 8 0.01 -0.07 -0.02 -0.01 0.04 0.01 0.00 -0.03 -0.01 20 1 -0.02 0.04 0.02 0.02 -0.06 -0.01 -0.01 0.02 -0.01 28 29 30 A A A Frequencies -- 1149.5577 1177.6184 1201.1878 Red. masses -- 2.1179 1.9573 2.4447 Frc consts -- 1.6490 1.5992 2.0782 IR Inten -- 1.7233 3.2739 18.7729 Atom AN X Y Z X Y Z X Y Z 1 1 0.09 -0.02 -0.02 0.15 0.02 -0.10 0.24 -0.25 0.16 2 6 0.02 -0.04 0.04 -0.03 -0.05 0.07 -0.07 -0.04 -0.12 3 1 0.18 -0.11 0.04 0.32 -0.17 0.07 -0.14 0.45 -0.01 4 1 -0.02 0.03 -0.05 -0.14 0.13 -0.15 -0.13 0.31 0.18 5 6 -0.04 0.09 -0.04 0.01 0.10 -0.09 0.18 0.08 0.19 6 1 0.09 0.22 -0.01 0.03 0.16 -0.08 0.47 0.16 0.22 7 6 -0.08 0.02 -0.02 0.01 -0.09 0.14 -0.07 -0.02 0.03 8 1 -0.27 0.06 -0.11 0.18 -0.20 0.51 -0.18 -0.03 0.11 9 6 0.20 0.01 -0.07 -0.04 0.11 -0.08 -0.02 0.01 -0.01 10 1 0.69 -0.05 0.02 -0.38 0.15 -0.16 0.04 0.00 0.01 11 6 -0.12 -0.06 0.11 0.04 -0.05 0.03 0.02 -0.01 0.01 12 1 0.05 -0.01 -0.03 0.22 0.09 -0.06 0.07 0.02 -0.02 13 1 -0.32 0.07 0.01 -0.10 0.13 -0.06 -0.02 0.02 -0.01 14 1 -0.31 -0.01 -0.07 -0.19 0.01 -0.06 -0.03 0.00 -0.02 15 8 0.01 -0.02 -0.01 0.00 -0.02 0.00 -0.06 -0.07 -0.10 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.01 17 1 0.00 -0.03 0.00 0.01 -0.01 0.01 0.01 0.00 0.03 18 8 0.00 0.00 0.01 0.01 -0.04 -0.06 0.01 0.00 -0.03 19 8 0.00 0.00 0.00 -0.01 0.02 0.01 0.00 0.00 0.00 20 1 0.00 0.00 -0.01 0.02 -0.05 -0.03 0.00 0.03 -0.02 31 32 33 A A A Frequencies -- 1271.6650 1312.5748 1361.3810 Red. masses -- 1.2246 1.4521 1.3538 Frc consts -- 1.1668 1.4740 1.4783 IR Inten -- 2.1121 11.0640 3.0586 Atom AN X Y Z X Y Z X Y Z 1 1 -0.01 -0.04 0.05 -0.09 0.01 0.03 -0.11 0.13 -0.11 2 6 0.01 0.02 -0.04 0.03 0.01 0.00 0.00 0.01 0.04 3 1 -0.11 0.06 -0.04 -0.09 -0.02 -0.02 -0.07 -0.01 0.03 4 1 0.07 -0.09 0.06 0.04 -0.02 0.01 -0.08 0.09 -0.17 5 6 -0.02 -0.02 0.00 -0.06 -0.05 0.03 0.06 -0.13 -0.01 6 1 0.22 -0.42 -0.07 0.13 0.28 0.10 -0.12 0.76 0.15 7 6 -0.10 0.02 -0.02 0.02 0.10 -0.11 -0.02 0.01 0.02 8 1 0.73 -0.09 0.17 -0.11 -0.16 0.89 0.34 0.02 -0.14 9 6 -0.02 0.04 -0.01 0.04 -0.01 0.03 -0.06 0.02 -0.01 10 1 0.31 -0.05 0.02 -0.05 -0.02 0.00 0.28 -0.05 0.04 11 6 0.01 -0.03 0.03 -0.03 0.01 -0.01 0.00 -0.02 0.02 12 1 0.13 0.06 -0.03 -0.03 0.01 0.00 0.12 0.05 -0.05 13 1 -0.02 0.09 -0.03 0.04 -0.02 0.01 0.06 0.09 -0.02 14 1 -0.04 -0.01 -0.04 0.04 -0.01 0.03 0.06 -0.03 -0.08 15 8 0.00 0.01 0.02 0.00 0.00 -0.02 -0.01 0.00 -0.03 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 17 1 -0.01 0.00 -0.01 0.00 -0.04 0.00 -0.01 0.04 -0.02 18 8 0.01 -0.01 0.00 0.00 -0.06 0.01 0.00 0.01 0.00 19 8 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 20 1 0.00 -0.02 0.00 0.00 0.01 -0.01 -0.01 0.00 0.02 34 35 36 A A A Frequencies -- 1381.6455 1398.9219 1419.1530 Red. masses -- 1.3210 1.4978 1.1927 Frc consts -- 1.4857 1.7270 1.4152 IR Inten -- 9.5752 0.8431 51.6801 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 -0.08 0.16 0.04 -0.08 0.11 0.25 -0.11 0.15 2 6 0.02 0.03 -0.03 0.00 0.01 -0.02 -0.06 0.06 -0.02 3 1 -0.04 -0.14 -0.06 0.05 -0.09 -0.03 0.24 -0.21 -0.05 4 1 0.09 -0.13 0.06 0.05 -0.07 0.08 0.08 -0.26 0.10 5 6 -0.13 -0.04 -0.01 -0.08 0.03 0.00 0.04 -0.02 0.01 6 1 0.77 0.29 0.10 0.25 -0.07 0.00 -0.14 0.06 0.02 7 6 0.02 -0.02 0.07 0.12 -0.03 0.02 -0.01 0.01 -0.02 8 1 0.11 0.06 -0.24 -0.29 0.01 0.00 0.01 0.00 0.03 9 6 0.03 0.00 -0.01 -0.12 0.02 -0.02 0.01 0.00 0.00 10 1 -0.21 0.06 -0.03 0.38 -0.08 0.05 -0.01 0.00 0.00 11 6 0.02 0.01 -0.02 -0.05 -0.02 0.04 -0.01 0.00 0.00 12 1 -0.12 -0.05 0.08 0.33 0.10 -0.24 0.03 0.04 -0.01 13 1 -0.13 -0.08 0.00 0.40 0.27 0.00 0.04 0.02 0.00 14 1 -0.11 0.04 0.08 0.33 -0.12 -0.28 0.06 -0.02 -0.01 15 8 0.01 0.01 -0.02 0.01 0.00 0.00 -0.01 0.00 0.00 16 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 17 1 -0.02 0.03 -0.03 0.00 -0.01 0.00 0.04 -0.13 0.04 18 8 0.00 0.01 0.00 -0.01 0.00 0.00 0.03 0.02 0.02 19 8 -0.01 0.00 0.00 0.00 0.00 0.00 -0.04 0.02 0.00 20 1 0.02 -0.09 -0.02 -0.01 0.05 0.01 0.18 -0.73 -0.29 37 38 39 A A A Frequencies -- 1422.0224 1431.8924 1454.6564 Red. masses -- 1.2462 1.5805 1.1092 Frc consts -- 1.4848 1.9093 1.3828 IR Inten -- 13.4315 5.0739 40.2851 Atom AN X Y Z X Y Z X Y Z 1 1 -0.38 0.13 -0.17 -0.08 0.04 -0.07 0.03 0.02 -0.04 2 6 0.08 -0.08 0.02 0.02 -0.02 0.00 0.00 0.00 0.00 3 1 -0.31 0.26 0.06 -0.08 0.09 0.02 0.01 0.05 0.01 4 1 -0.12 0.40 -0.09 -0.03 0.08 -0.04 0.01 -0.03 0.00 5 6 -0.04 0.03 0.00 0.01 0.00 -0.01 0.00 0.01 0.01 6 1 0.09 -0.09 -0.02 0.06 0.01 0.00 -0.02 -0.03 0.00 7 6 0.03 -0.01 0.00 -0.09 0.01 0.02 0.00 0.00 -0.01 8 1 -0.06 0.00 -0.01 0.16 0.02 -0.13 -0.03 -0.01 0.04 9 6 -0.03 0.01 -0.01 0.15 -0.03 0.02 -0.01 0.00 0.00 10 1 0.08 -0.02 0.01 -0.54 0.12 -0.08 0.03 0.00 0.01 11 6 0.02 0.00 0.00 -0.14 0.00 0.02 0.00 0.00 0.00 12 1 -0.01 0.01 0.03 0.18 0.08 -0.22 0.01 -0.02 -0.02 13 1 -0.05 0.01 -0.02 0.47 0.17 0.05 0.01 -0.02 0.01 14 1 -0.02 0.00 0.00 0.40 -0.13 -0.19 -0.02 0.01 0.00 15 8 0.00 0.01 0.01 0.00 0.00 0.00 0.05 -0.02 -0.01 16 8 0.00 0.00 -0.01 0.00 0.00 0.00 -0.03 -0.04 0.04 17 1 0.04 -0.10 0.03 -0.01 0.03 -0.01 -0.38 0.80 -0.41 18 8 0.02 0.02 0.01 0.01 0.00 0.00 0.01 0.00 0.01 19 8 -0.03 0.01 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 20 1 0.14 -0.57 -0.23 0.01 -0.03 0.00 0.03 -0.18 -0.02 40 41 42 A A A Frequencies -- 1473.6228 1491.0329 1494.9540 Red. masses -- 1.0487 1.0492 1.0478 Frc consts -- 1.3418 1.3743 1.3797 IR Inten -- 11.6870 6.7701 7.0568 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 -0.02 -0.02 0.04 -0.45 -0.21 0.48 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.02 -0.04 3 1 0.01 0.00 0.00 0.00 -0.04 -0.01 0.10 -0.46 -0.12 4 1 0.00 0.00 0.01 0.00 0.02 0.01 -0.08 0.44 0.25 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.00 -0.02 6 1 0.01 0.00 0.00 -0.01 0.00 0.00 -0.11 0.01 -0.03 7 6 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 0.00 0.00 8 1 -0.03 0.01 -0.02 -0.02 0.00 0.00 0.04 -0.01 0.00 9 6 0.00 -0.01 -0.01 0.01 -0.02 0.02 0.00 0.00 0.00 10 1 0.01 0.00 -0.01 -0.08 -0.01 0.01 0.00 0.00 0.00 11 6 -0.03 -0.04 -0.03 0.04 -0.03 0.01 0.00 0.00 0.00 12 1 0.16 0.63 0.27 -0.35 0.02 0.40 0.02 0.00 -0.03 13 1 -0.35 0.02 -0.10 -0.15 0.59 -0.27 0.01 -0.04 0.02 14 1 0.43 -0.12 0.40 0.08 -0.04 -0.49 -0.01 0.00 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 0.03 -0.02 -0.02 0.03 -0.02 -0.03 0.06 -0.03 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 0.03 0.01 0.00 0.01 0.01 -0.01 0.03 0.02 43 44 45 A A A Frequencies -- 1506.0736 2966.7127 3009.5379 Red. masses -- 1.0511 1.0795 1.0435 Frc consts -- 1.4047 5.5980 5.5683 IR Inten -- 4.0902 16.0018 21.4812 Atom AN X Y Z X Y Z X Y Z 1 1 -0.26 0.16 -0.24 0.00 -0.02 -0.01 0.00 0.00 0.00 2 6 -0.03 -0.03 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.56 0.34 0.10 0.00 0.00 0.01 0.00 0.00 0.00 4 1 0.11 0.00 0.62 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.02 -0.03 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.02 0.07 0.00 0.00 0.00 -0.02 0.00 0.00 0.01 7 6 0.00 0.00 0.00 -0.01 -0.08 -0.02 0.00 0.00 0.00 8 1 0.04 0.00 -0.01 0.07 0.96 0.26 0.00 0.02 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 -0.01 0.01 11 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.04 0.02 12 1 -0.01 0.00 0.01 0.00 0.00 0.00 0.18 -0.15 0.20 13 1 0.00 0.01 0.00 0.00 0.01 0.02 0.07 -0.19 -0.43 14 1 0.00 0.00 -0.01 0.00 -0.01 0.00 0.19 0.80 -0.02 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 0.01 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 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 3046.8655 3056.5635 3064.2983 Red. masses -- 1.0848 1.0933 1.0355 Frc consts -- 5.9333 6.0181 5.7287 IR Inten -- 23.3083 11.9084 12.9996 Atom AN X Y Z X Y Z X Y Z 1 1 -0.01 -0.05 -0.03 0.00 0.00 0.00 -0.09 -0.49 -0.31 2 6 0.00 0.00 0.01 0.00 0.00 0.00 -0.03 0.04 -0.02 3 1 0.01 0.01 -0.05 0.00 0.00 0.00 -0.05 -0.12 0.60 4 1 0.04 0.02 -0.01 0.00 0.00 0.00 0.47 0.18 -0.10 5 6 0.01 0.02 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.05 -0.18 0.97 0.00 0.00 0.01 0.00 0.01 -0.03 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 -0.02 -0.01 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.01 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.01 -0.07 -0.05 0.00 0.00 0.00 12 1 0.00 0.00 0.00 -0.07 0.04 -0.08 0.00 0.00 0.00 13 1 0.00 0.00 -0.01 -0.14 0.29 0.78 0.00 0.00 0.00 14 1 0.00 -0.01 0.00 0.12 0.50 -0.04 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 -- 3134.5537 3141.9210 3152.2368 Red. masses -- 1.0971 1.1022 1.1032 Frc consts -- 6.3512 6.4107 6.4586 IR Inten -- 17.9739 14.6127 12.5922 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 0.11 0.62 0.37 0.04 0.28 0.18 2 6 0.00 0.00 0.00 -0.01 -0.04 -0.08 -0.07 -0.05 0.03 3 1 0.00 0.00 0.00 -0.05 -0.15 0.65 0.02 0.07 -0.38 4 1 0.00 0.00 0.00 0.02 0.00 -0.02 0.79 0.28 -0.16 5 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 -0.02 0.08 0.00 0.01 -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 0.00 0.01 0.00 0.00 0.01 0.00 9 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.02 0.06 -0.08 0.00 0.00 0.00 0.00 0.00 0.01 11 6 -0.04 0.04 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.58 -0.43 0.60 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.05 0.10 0.21 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.05 -0.18 -0.01 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 -- 3215.5467 3707.5698 3788.1436 Red. masses -- 1.0896 1.0679 1.0676 Frc consts -- 6.6377 8.6487 9.0260 IR Inten -- 6.3400 49.7905 52.5343 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 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 0.00 0.00 0.00 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 0.02 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 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.02 0.05 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.23 -0.54 0.80 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.06 -0.04 0.06 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.01 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.01 -0.03 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 0.00 0.03 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.84 0.07 -0.52 -0.06 -0.01 0.04 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 0.06 0.01 0.02 20 1 0.00 0.00 0.00 -0.07 -0.01 -0.02 -0.94 -0.18 -0.26 ------------------- - 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 -- 863.519961442.612791561.04627 X 0.99828 -0.05566 0.01813 Y 0.05402 0.99524 0.08116 Z -0.02257 -0.08004 0.99654 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.10030 0.06004 0.05548 Rotational constants (GHZ): 2.08998 1.25102 1.15611 Zero-point vibrational energy 429610.9 (Joules/Mol) 102.67947 (Kcal/Mol) Warning -- explicit consideration of 17 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 71.28 101.65 171.03 196.84 259.31 (Kelvin) 264.22 308.69 357.80 414.53 421.17 513.47 529.89 555.45 612.20 755.69 779.98 879.21 1116.40 1186.53 1287.08 1354.50 1412.22 1432.64 1442.39 1487.29 1530.61 1554.60 1653.95 1694.33 1728.24 1829.64 1888.50 1958.72 1987.88 2012.73 2041.84 2045.97 2060.17 2092.92 2120.21 2145.26 2150.90 2166.90 4268.43 4330.05 4383.75 4397.71 4408.84 4509.92 4520.52 4535.36 4626.45 5334.36 5450.29 Zero-point correction= 0.163630 (Hartree/Particle) Thermal correction to Energy= 0.174995 Thermal correction to Enthalpy= 0.175939 Thermal correction to Gibbs Free Energy= 0.126269 Sum of electronic and zero-point Energies= -497.673715 Sum of electronic and thermal Energies= -497.662350 Sum of electronic and thermal Enthalpies= -497.661406 Sum of electronic and thermal Free Energies= -497.711077 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 109.811 40.185 104.541 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.614 Rotational 0.889 2.981 29.054 Vibrational 108.034 34.224 33.495 Vibration 1 0.595 1.978 4.836 Vibration 2 0.598 1.968 4.135 Vibration 3 0.609 1.934 3.119 Vibration 4 0.614 1.917 2.848 Vibration 5 0.629 1.867 2.326 Vibration 6 0.631 1.862 2.291 Vibration 7 0.644 1.819 2.005 Vibration 8 0.662 1.765 1.740 Vibration 9 0.685 1.696 1.485 Vibration 10 0.688 1.687 1.458 Vibration 11 0.732 1.561 1.136 Vibration 12 0.741 1.537 1.087 Vibration 13 0.755 1.500 1.015 Vibration 14 0.787 1.415 0.873 Vibration 15 0.880 1.194 0.598 Vibration 16 0.897 1.157 0.561 Vibration 17 0.970 1.008 0.431 Q Log10(Q) Ln(Q) Total Bot 0.832995D-58 -58.079357 -133.732662 Total V=0 0.153154D+18 17.185129 39.570221 Vib (Bot) 0.135230D-71 -71.868926 -165.484317 Vib (Bot) 1 0.417274D+01 0.620422 1.428573 Vib (Bot) 2 0.291905D+01 0.465241 1.071257 Vib (Bot) 3 0.171958D+01 0.235423 0.542082 Vib (Bot) 4 0.148752D+01 0.172464 0.397112 Vib (Bot) 5 0.111433D+01 0.047014 0.108254 Vib (Bot) 6 0.109234D+01 0.038357 0.088319 Vib (Bot) 7 0.924031D+00 -0.034313 -0.079010 Vib (Bot) 8 0.785311D+00 -0.104958 -0.241676 Vib (Bot) 9 0.664418D+00 -0.177559 -0.408844 Vib (Bot) 10 0.652303D+00 -0.185550 -0.427245 Vib (Bot) 11 0.514654D+00 -0.288485 -0.664261 Vib (Bot) 12 0.494912D+00 -0.305472 -0.703375 Vib (Bot) 13 0.466347D+00 -0.331291 -0.762825 Vib (Bot) 14 0.410923D+00 -0.386239 -0.889348 Vib (Bot) 15 0.305843D+00 -0.514501 -1.184682 Vib (Bot) 16 0.291669D+00 -0.535110 -1.232136 Vib (Bot) 17 0.241562D+00 -0.616971 -1.420629 Vib (V=0) 0.248634D+04 3.395560 7.818567 Vib (V=0) 1 0.470259D+01 0.672337 1.548114 Vib (V=0) 2 0.346156D+01 0.539272 1.241719 Vib (V=0) 3 0.229080D+01 0.359987 0.828901 Vib (V=0) 4 0.206931D+01 0.315825 0.727214 Vib (V=0) 5 0.172137D+01 0.235873 0.543118 Vib (V=0) 6 0.170133D+01 0.230789 0.531412 Vib (V=0) 7 0.155063D+01 0.190509 0.438664 Vib (V=0) 8 0.143097D+01 0.155632 0.358356 Vib (V=0) 9 0.133154D+01 0.124353 0.286333 Vib (V=0) 10 0.132189D+01 0.121195 0.279061 Vib (V=0) 11 0.121754D+01 0.085484 0.196835 Vib (V=0) 12 0.120352D+01 0.080453 0.185249 Vib (V=0) 13 0.118372D+01 0.073251 0.168666 Vib (V=0) 14 0.114719D+01 0.059636 0.137318 Vib (V=0) 15 0.108612D+01 0.035879 0.082614 Vib (V=0) 16 0.107885D+01 0.032962 0.075898 Vib (V=0) 17 0.105529D+01 0.023374 0.053820 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.616983D+08 7.790273 17.937766 Rotational 0.499189D+06 5.698265 13.120741 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000003822 0.000003120 0.000000720 2 6 0.000006387 0.000000016 -0.000003781 3 1 0.000000329 0.000000764 -0.000003757 4 1 -0.000002141 0.000003272 0.000000552 5 6 -0.000011713 -0.000032749 -0.000005032 6 1 0.000002300 0.000011749 0.000009074 7 6 0.000014884 0.000020549 0.000027128 8 1 -0.000001184 0.000002622 -0.000002924 9 6 -0.000004412 -0.000002254 -0.000025376 10 1 -0.000002180 0.000003623 0.000004989 11 6 -0.000006603 -0.000009437 -0.000005110 12 1 0.000002864 -0.000002805 0.000002844 13 1 0.000002583 -0.000004814 0.000001292 14 1 0.000004457 0.000001657 -0.000001261 15 8 0.000005649 0.000012848 0.000003762 16 8 -0.000014246 0.000009930 0.000008337 17 1 0.000003055 -0.000000871 -0.000006389 18 8 0.000004389 -0.000010256 -0.000011110 19 8 0.000000730 0.000003120 0.000004330 20 1 -0.000008968 -0.000010084 0.000001711 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032749 RMS 0.000009140 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000014996 RMS 0.000004973 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 --- 0.00014 0.00197 0.00217 0.00670 0.00714 Eigenvalues --- 0.00870 0.01663 0.02121 0.03815 0.04197 Eigenvalues --- 0.04453 0.04523 0.05500 0.05656 0.05690 Eigenvalues --- 0.05974 0.06435 0.07159 0.07615 0.11189 Eigenvalues --- 0.12090 0.12461 0.13614 0.13789 0.14175 Eigenvalues --- 0.14894 0.16872 0.17710 0.18866 0.19282 Eigenvalues --- 0.20162 0.20847 0.22994 0.27963 0.28790 Eigenvalues --- 0.29465 0.30582 0.31356 0.31858 0.32555 Eigenvalues --- 0.33715 0.34070 0.34308 0.34488 0.34566 Eigenvalues --- 0.35018 0.35202 0.35350 0.36511 0.38100 Eigenvalues --- 0.45420 0.47882 0.49813 0.51665 Angle between quadratic step and forces= 85.38 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00070796 RMS(Int)= 0.00000057 Iteration 2 RMS(Cart)= 0.00000058 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05834 0.00000 0.00000 0.00000 0.00000 2.05834 R2 2.05884 0.00000 0.00000 -0.00001 -0.00001 2.05883 R3 2.05587 0.00000 0.00000 -0.00001 -0.00001 2.05586 R4 2.86555 0.00000 0.00000 0.00000 0.00000 2.86555 R5 2.06777 -0.00001 0.00000 -0.00003 -0.00003 2.06774 R6 2.91340 -0.00001 0.00000 -0.00006 -0.00006 2.91333 R7 2.68901 0.00001 0.00000 0.00007 0.00007 2.68908 R8 2.08097 0.00000 0.00000 -0.00001 -0.00001 2.08096 R9 2.80603 0.00001 0.00000 0.00004 0.00004 2.80607 R10 2.70549 -0.00001 0.00000 -0.00003 -0.00003 2.70546 R11 2.04116 0.00000 0.00000 -0.00002 -0.00002 2.04113 R12 2.80145 0.00000 0.00000 -0.00001 -0.00001 2.80144 R13 2.05586 0.00000 0.00000 -0.00001 -0.00001 2.05585 R14 2.06742 0.00000 0.00000 0.00004 0.00004 2.06746 R15 2.07120 -0.00001 0.00000 -0.00006 -0.00006 2.07114 R16 2.68278 0.00001 0.00000 0.00002 0.00002 2.68281 R17 1.83247 -0.00001 0.00000 -0.00002 -0.00002 1.83245 R18 2.70017 0.00000 0.00000 0.00002 0.00002 2.70019 R19 1.82414 -0.00001 0.00000 -0.00002 -0.00002 1.82412 A1 1.89163 0.00000 0.00000 -0.00002 -0.00002 1.89161 A2 1.89569 0.00000 0.00000 0.00001 0.00001 1.89570 A3 1.91654 0.00000 0.00000 0.00003 0.00003 1.91657 A4 1.90253 0.00000 0.00000 0.00000 0.00000 1.90252 A5 1.93176 0.00000 0.00000 -0.00002 -0.00002 1.93174 A6 1.92498 0.00000 0.00000 0.00000 0.00000 1.92498 A7 1.92886 0.00000 0.00000 0.00003 0.00003 1.92888 A8 1.95592 0.00000 0.00000 0.00005 0.00005 1.95598 A9 1.82586 0.00001 0.00000 0.00000 0.00000 1.82585 A10 1.89268 0.00000 0.00000 0.00001 0.00001 1.89270 A11 1.89446 0.00000 0.00000 -0.00008 -0.00008 1.89438 A12 1.96503 -0.00001 0.00000 -0.00001 -0.00001 1.96502 A13 1.85662 0.00000 0.00000 0.00000 0.00000 1.85663 A14 2.01696 0.00000 0.00000 0.00005 0.00005 2.01701 A15 1.95151 0.00000 0.00000 0.00007 0.00007 1.95157 A16 1.90106 0.00000 0.00000 -0.00012 -0.00012 1.90093 A17 1.74363 0.00000 0.00000 -0.00006 -0.00006 1.74357 A18 1.96910 0.00000 0.00000 0.00003 0.00003 1.96913 A19 2.06562 0.00001 0.00000 0.00019 0.00019 2.06581 A20 2.10276 -0.00001 0.00000 -0.00013 -0.00013 2.10263 A21 2.10705 0.00001 0.00000 0.00008 0.00008 2.10713 A22 1.94675 0.00000 0.00000 0.00005 0.00005 1.94680 A23 1.94386 -0.00001 0.00000 -0.00006 -0.00006 1.94380 A24 1.94126 0.00000 0.00000 -0.00001 -0.00001 1.94125 A25 1.89014 0.00000 0.00000 -0.00006 -0.00006 1.89008 A26 1.89060 0.00000 0.00000 0.00012 0.00012 1.89072 A27 1.84740 0.00000 0.00000 -0.00004 -0.00004 1.84736 A28 1.91523 0.00000 0.00000 0.00000 0.00000 1.91522 A29 1.77879 0.00001 0.00000 0.00000 0.00000 1.77879 A30 1.91537 0.00001 0.00000 0.00001 0.00001 1.91538 A31 1.76481 -0.00001 0.00000 -0.00006 -0.00006 1.76475 D1 -1.00328 0.00000 0.00000 -0.00020 -0.00020 -1.00348 D2 1.10988 0.00000 0.00000 -0.00013 -0.00013 1.10975 D3 -3.03916 0.00000 0.00000 -0.00012 -0.00012 -3.03928 D4 -3.09107 0.00000 0.00000 -0.00019 -0.00019 -3.09125 D5 -0.97790 0.00000 0.00000 -0.00012 -0.00012 -0.97802 D6 1.15624 0.00000 0.00000 -0.00011 -0.00011 1.15613 D7 1.08528 0.00000 0.00000 -0.00017 -0.00017 1.08510 D8 -3.08475 0.00000 0.00000 -0.00011 -0.00011 -3.08485 D9 -0.95061 0.00000 0.00000 -0.00009 -0.00009 -0.95070 D10 -0.74266 0.00000 0.00000 0.00015 0.00015 -0.74251 D11 -2.85475 0.00000 0.00000 0.00027 0.00027 -2.85448 D12 1.14405 0.00000 0.00000 0.00011 0.00011 1.14417 D13 1.39125 0.00000 0.00000 0.00023 0.00023 1.39147 D14 -0.72085 0.00001 0.00000 0.00035 0.00035 -0.72050 D15 -3.00523 0.00000 0.00000 0.00019 0.00019 -3.00504 D16 -2.79540 -0.00001 0.00000 0.00013 0.00013 -2.79527 D17 1.37569 0.00000 0.00000 0.00025 0.00025 1.37594 D18 -0.90869 -0.00001 0.00000 0.00009 0.00009 -0.90860 D19 2.96218 0.00000 0.00000 0.00002 0.00002 2.96220 D20 0.90268 0.00000 0.00000 0.00003 0.00003 0.90271 D21 -1.19283 0.00000 0.00000 0.00007 0.00007 -1.19275 D22 0.28864 0.00000 0.00000 -0.00140 -0.00140 0.28724 D23 -2.98548 0.00000 0.00000 -0.00018 -0.00018 -2.98566 D24 -1.79928 0.00000 0.00000 -0.00135 -0.00135 -1.80062 D25 1.20978 0.00000 0.00000 -0.00013 -0.00013 1.20966 D26 2.56461 0.00000 0.00000 -0.00122 -0.00122 2.56339 D27 -0.70952 0.00001 0.00000 0.00000 0.00000 -0.70952 D28 1.32011 0.00000 0.00000 0.00008 0.00008 1.32019 D29 -3.00447 0.00000 0.00000 0.00008 0.00008 -3.00439 D30 -0.98850 0.00000 0.00000 -0.00008 -0.00008 -0.98859 D31 -2.98112 0.00000 0.00000 0.00164 0.00164 -2.97948 D32 1.18799 0.00000 0.00000 0.00173 0.00173 1.18972 D33 -0.86827 0.00000 0.00000 0.00182 0.00182 -0.86645 D34 0.02477 0.00000 0.00000 0.00289 0.00289 0.02766 D35 -2.08930 0.00000 0.00000 0.00298 0.00298 -2.08632 D36 2.13762 0.00000 0.00000 0.00308 0.00308 2.14070 D37 1.44093 -0.00001 0.00000 -0.00006 -0.00006 1.44087 D38 -1.61538 0.00000 0.00000 -0.00048 -0.00048 -1.61586 Item Value Threshold Converged? 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