Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/8168355/Gau-92519.inp" -scrdir="/scratch/8168355/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 92540. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 23-Nov-2017 ****************************************** %mem=24gb %nprocshared=8 Will use up to 8 processors via shared memory. %chk=23-hp-rs-avtz-16ooh-15-p171.chk ------------------------------------------- # opt freq int=ultrafine wb97xd/aug-cc-pvtz ------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=1,74=-58,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=1,74=-58,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----- Titel ----- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 1 0.06601 2.71306 0.75849 6 -0.75098 1.99029 0.8477 1 -0.68266 1.49417 1.8203 1 -1.69484 2.54218 0.80008 6 -0.70234 0.96653 -0.28535 1 -0.66869 1.47074 -1.26331 6 0.49673 -0.00173 -0.23167 1 0.41708 -0.71377 -1.06211 6 1.82833 0.66709 -0.27435 1 1.9206 1.69197 0.0736 6 3.07454 -0.09854 -0.56741 1 3.8247 0.53217 -1.06104 1 2.8779 -0.96789 -1.20742 1 3.54238 -0.47948 0.35634 8 -1.95669 0.28373 -0.16526 8 -2.06557 -0.71938 -1.20937 1 -1.80067 -1.51011 -0.69596 8 0.49962 -0.79813 0.9946 8 -0.43558 -1.92204 0.83476 1 0.18629 -2.66831 0.90963 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0945 estimate D2E/DX2 ! ! R2 R(2,3) 1.094 estimate D2E/DX2 ! ! R3 R(2,4) 1.0944 estimate D2E/DX2 ! ! R4 R(2,5) 1.5278 estimate D2E/DX2 ! ! R5 R(5,6) 1.1008 estimate D2E/DX2 ! ! R6 R(5,7) 1.5421 estimate D2E/DX2 ! ! R7 R(5,15) 1.4332 estimate D2E/DX2 ! ! R8 R(7,8) 1.0968 estimate D2E/DX2 ! ! R9 R(7,9) 1.4907 estimate D2E/DX2 ! ! R10 R(7,18) 1.4622 estimate D2E/DX2 ! ! R11 R(9,10) 1.0863 estimate D2E/DX2 ! ! R12 R(9,11) 1.4917 estimate D2E/DX2 ! ! R13 R(11,12) 1.0974 estimate D2E/DX2 ! ! R14 R(11,13) 1.0973 estimate D2E/DX2 ! ! R15 R(11,14) 1.1033 estimate D2E/DX2 ! ! R16 R(15,16) 1.452 estimate D2E/DX2 ! ! R17 R(16,17) 0.9793 estimate D2E/DX2 ! ! R18 R(18,19) 1.4708 estimate D2E/DX2 ! ! R19 R(19,20) 0.9743 estimate D2E/DX2 ! ! A1 A(1,2,3) 108.9865 estimate D2E/DX2 ! ! A2 A(1,2,4) 107.8916 estimate D2E/DX2 ! ! A3 A(1,2,5) 110.9961 estimate D2E/DX2 ! ! A4 A(3,2,4) 108.738 estimate D2E/DX2 ! ! A5 A(3,2,5) 110.6998 estimate D2E/DX2 ! ! A6 A(4,2,5) 109.4564 estimate D2E/DX2 ! ! A7 A(2,5,6) 110.6653 estimate D2E/DX2 ! ! A8 A(2,5,7) 114.8129 estimate D2E/DX2 ! ! A9 A(2,5,15) 103.2523 estimate D2E/DX2 ! ! A10 A(6,5,7) 107.1422 estimate D2E/DX2 ! ! A11 A(6,5,15) 108.6275 estimate D2E/DX2 ! ! A12 A(7,5,15) 112.2385 estimate D2E/DX2 ! ! A13 A(5,7,8) 108.9529 estimate D2E/DX2 ! ! A14 A(5,7,9) 114.3205 estimate D2E/DX2 ! ! A15 A(5,7,18) 111.8826 estimate D2E/DX2 ! ! A16 A(8,7,9) 109.5393 estimate D2E/DX2 ! ! A17 A(8,7,18) 106.352 estimate D2E/DX2 ! ! A18 A(9,7,18) 105.4625 estimate D2E/DX2 ! ! A19 A(7,9,10) 119.3409 estimate D2E/DX2 ! ! A20 A(7,9,11) 121.4394 estimate D2E/DX2 ! ! A21 A(10,9,11) 118.4398 estimate D2E/DX2 ! ! A22 A(9,11,12) 111.3756 estimate D2E/DX2 ! ! A23 A(9,11,13) 111.8099 estimate D2E/DX2 ! ! A24 A(9,11,14) 111.5296 estimate D2E/DX2 ! ! A25 A(12,11,13) 108.3897 estimate D2E/DX2 ! ! A26 A(12,11,14) 106.5707 estimate D2E/DX2 ! ! A27 A(13,11,14) 106.9048 estimate D2E/DX2 ! ! A28 A(5,15,16) 109.5431 estimate D2E/DX2 ! ! A29 A(15,16,17) 99.2393 estimate D2E/DX2 ! ! A30 A(7,18,19) 108.8929 estimate D2E/DX2 ! ! A31 A(18,19,20) 99.8527 estimate D2E/DX2 ! ! D1 D(1,2,5,6) -53.1263 estimate D2E/DX2 ! ! D2 D(1,2,5,7) 68.3022 estimate D2E/DX2 ! ! D3 D(1,2,5,15) -169.2013 estimate D2E/DX2 ! ! D4 D(3,2,5,6) -174.2944 estimate D2E/DX2 ! ! D5 D(3,2,5,7) -52.8659 estimate D2E/DX2 ! ! D6 D(3,2,5,15) 69.6306 estimate D2E/DX2 ! ! D7 D(4,2,5,6) 65.8581 estimate D2E/DX2 ! ! D8 D(4,2,5,7) -172.7134 estimate D2E/DX2 ! ! D9 D(4,2,5,15) -50.217 estimate D2E/DX2 ! ! D10 D(2,5,7,8) 177.9155 estimate D2E/DX2 ! ! D11 D(2,5,7,9) -59.1782 estimate D2E/DX2 ! ! D12 D(2,5,7,18) 60.6111 estimate D2E/DX2 ! ! D13 D(6,5,7,8) -58.753 estimate D2E/DX2 ! ! D14 D(6,5,7,9) 64.1533 estimate D2E/DX2 ! ! D15 D(6,5,7,18) -176.0574 estimate D2E/DX2 ! ! D16 D(15,5,7,8) 60.4065 estimate D2E/DX2 ! ! D17 D(15,5,7,9) -176.6872 estimate D2E/DX2 ! ! D18 D(15,5,7,18) -56.898 estimate D2E/DX2 ! ! D19 D(2,5,15,16) 178.9531 estimate D2E/DX2 ! ! D20 D(6,5,15,16) 61.4375 estimate D2E/DX2 ! ! D21 D(7,5,15,16) -56.8472 estimate D2E/DX2 ! ! D22 D(5,7,9,10) 25.4956 estimate D2E/DX2 ! ! D23 D(5,7,9,11) -164.778 estimate D2E/DX2 ! ! D24 D(8,7,9,10) 148.0836 estimate D2E/DX2 ! ! D25 D(8,7,9,11) -42.1901 estimate D2E/DX2 ! ! D26 D(18,7,9,10) -97.8289 estimate D2E/DX2 ! ! D27 D(18,7,9,11) 71.8974 estimate D2E/DX2 ! ! D28 D(5,7,18,19) 80.8861 estimate D2E/DX2 ! ! D29 D(8,7,18,19) -37.9698 estimate D2E/DX2 ! ! D30 D(9,7,18,19) -154.2528 estimate D2E/DX2 ! ! D31 D(7,9,11,12) 150.464 estimate D2E/DX2 ! ! D32 D(7,9,11,13) 29.029 estimate D2E/DX2 ! ! D33 D(7,9,11,14) -90.612 estimate D2E/DX2 ! ! D34 D(10,9,11,12) -39.72 estimate D2E/DX2 ! ! D35 D(10,9,11,13) -161.155 estimate D2E/DX2 ! ! D36 D(10,9,11,14) 79.204 estimate D2E/DX2 ! ! D37 D(5,15,16,17) 98.5422 estimate D2E/DX2 ! ! D38 D(7,18,19,20) 117.2965 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 98 maximum allowed number of steps= 120. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.066011 2.713061 0.758492 2 6 0 -0.750977 1.990286 0.847701 3 1 0 -0.682664 1.494173 1.820298 4 1 0 -1.694836 2.542180 0.800075 5 6 0 -0.702343 0.966534 -0.285348 6 1 0 -0.668693 1.470742 -1.263308 7 6 0 0.496730 -0.001732 -0.231669 8 1 0 0.417080 -0.713772 -1.062114 9 6 0 1.828330 0.667093 -0.274347 10 1 0 1.920597 1.691969 0.073598 11 6 0 3.074537 -0.098543 -0.567406 12 1 0 3.824697 0.532167 -1.061044 13 1 0 2.877904 -0.967889 -1.207418 14 1 0 3.542378 -0.479478 0.356338 15 8 0 -1.956692 0.283727 -0.165259 16 8 0 -2.065573 -0.719377 -1.209368 17 1 0 -1.800673 -1.510114 -0.695964 18 8 0 0.499621 -0.798127 0.994598 19 8 0 -0.435575 -1.922044 0.834758 20 1 0 0.186285 -2.668305 0.909625 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.094455 0.000000 3 H 1.781470 1.093956 0.000000 4 H 1.769608 1.094406 1.778670 0.000000 5 C 2.174931 1.527820 2.170837 2.155422 0.000000 6 H 2.484114 2.175559 3.083727 2.541358 1.100801 7 C 2.921650 2.586493 2.799870 3.512684 1.542140 8 H 3.896285 3.510510 3.793779 4.304551 2.163308 9 C 2.891109 3.108481 3.372935 4.133163 2.548351 10 H 2.225129 2.797416 3.141186 3.784440 2.744979 11 C 4.326009 4.582608 4.728048 5.620529 3.934307 12 H 4.711128 5.167805 5.435429 6.161912 4.613510 13 H 5.031991 5.113031 5.282656 6.104143 4.172574 14 H 4.736999 4.977356 4.887684 6.062650 4.529941 15 O 3.293373 2.322107 2.651559 2.470030 1.433192 16 O 4.494191 3.647186 3.998889 3.848774 2.356800 17 H 4.840987 3.967060 4.075200 4.320928 2.740204 18 O 3.545731 3.059546 2.708176 4.001391 2.489379 19 O 4.662789 3.925044 3.564110 4.638560 3.109612 20 H 5.384831 4.752343 4.348634 5.540737 3.928062 6 7 8 9 10 6 H 0.000000 7 C 2.142585 0.000000 8 H 2.447751 1.096806 0.000000 9 C 2.803394 1.490740 2.125792 0.000000 10 H 2.922444 2.233654 3.055813 1.086255 0.000000 11 C 4.118095 2.601381 2.772241 1.491682 2.224499 12 H 4.594822 3.471063 3.628253 2.150018 2.501629 13 H 4.304462 2.748733 2.478173 2.155317 3.103592 14 H 4.915255 3.138465 3.440114 2.156467 2.724940 15 O 2.067283 2.470866 2.726563 3.805951 4.132017 16 O 2.598231 2.834838 2.487023 4.237811 4.832199 17 H 3.238636 2.787265 2.384671 4.252958 4.969247 18 O 3.407472 1.462185 2.060095 2.350012 3.011311 19 O 3.995901 2.386222 2.405216 3.613725 4.380868 20 H 4.752298 2.917112 2.785897 3.901664 4.766421 11 12 13 14 15 11 C 0.000000 12 H 1.097367 0.000000 13 H 1.097289 1.779891 0.000000 14 H 1.103309 1.764115 1.767881 0.000000 15 O 5.061731 5.855648 5.101564 5.576228 0.000000 16 O 5.217114 6.023591 4.949720 5.827358 1.451977 17 H 5.077079 5.995747 4.737581 5.542359 1.877193 18 O 3.091839 4.129343 3.245601 3.125265 2.923893 19 O 4.196678 5.269453 4.007498 4.258403 2.859940 20 H 4.138514 5.231118 3.823362 4.044805 3.802922 16 17 18 19 20 16 O 0.000000 17 H 0.979296 0.000000 18 O 3.382882 2.942155 0.000000 19 O 2.877803 2.091958 1.470826 0.000000 20 H 3.655040 2.804875 1.898148 0.974279 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.066011 2.713061 0.758492 2 6 0 -0.750977 1.990286 0.847701 3 1 0 -0.682664 1.494173 1.820298 4 1 0 -1.694836 2.542180 0.800075 5 6 0 -0.702343 0.966534 -0.285348 6 1 0 -0.668693 1.470742 -1.263308 7 6 0 0.496730 -0.001732 -0.231669 8 1 0 0.417080 -0.713772 -1.062114 9 6 0 1.828330 0.667093 -0.274347 10 1 0 1.920597 1.691969 0.073598 11 6 0 3.074537 -0.098543 -0.567406 12 1 0 3.824697 0.532167 -1.061044 13 1 0 2.877904 -0.967889 -1.207418 14 1 0 3.542378 -0.479478 0.356338 15 8 0 -1.956692 0.283727 -0.165259 16 8 0 -2.065573 -0.719377 -1.209368 17 1 0 -1.800673 -1.510114 -0.695964 18 8 0 0.499621 -0.798127 0.994598 19 8 0 -0.435575 -1.922044 0.834758 20 1 0 0.186285 -2.668305 0.909625 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0009132 1.1781000 0.9571121 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 504.7217581439 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 = 504.7103296088 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.97D-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) = -497.832939037 A.U. after 18 cycles NFock= 18 Conv=0.38D-08 -V/T= 2.0064 = 0.0000 = 0.0000 = 0.5000 = 0.7553 S= 0.5026 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7553, 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 -- -19.32450 -19.32421 -19.30485 -19.29622 -10.35403 Alpha occ. eigenvalues -- -10.34715 -10.31987 -10.29669 -10.28218 -1.22674 Alpha occ. eigenvalues -- -1.20907 -1.03584 -1.00398 -0.89747 -0.84796 Alpha occ. eigenvalues -- -0.79183 -0.71586 -0.66724 -0.62816 -0.62311 Alpha occ. eigenvalues -- -0.59763 -0.55652 -0.55243 -0.53570 -0.51862 Alpha occ. eigenvalues -- -0.51326 -0.49769 -0.48809 -0.46870 -0.45816 Alpha occ. eigenvalues -- -0.45271 -0.43331 -0.40757 -0.38181 -0.37351 Alpha occ. eigenvalues -- -0.34792 -0.30098 Alpha virt. eigenvalues -- 0.02422 0.03011 0.03807 0.03995 0.05062 Alpha virt. eigenvalues -- 0.05542 0.05661 0.06060 0.06460 0.07682 Alpha virt. eigenvalues -- 0.08095 0.08198 0.09820 0.10591 0.11018 Alpha virt. eigenvalues -- 0.11305 0.11713 0.12029 0.12135 0.12653 Alpha virt. eigenvalues -- 0.13082 0.13657 0.13875 0.14736 0.15024 Alpha virt. eigenvalues -- 0.15372 0.15880 0.16480 0.16851 0.17770 Alpha virt. eigenvalues -- 0.17831 0.18719 0.19070 0.20264 0.20613 Alpha virt. eigenvalues -- 0.21248 0.22033 0.22151 0.22860 0.23026 Alpha virt. eigenvalues -- 0.23288 0.24180 0.24460 0.24905 0.25694 Alpha virt. eigenvalues -- 0.25948 0.26098 0.26773 0.27391 0.27924 Alpha virt. eigenvalues -- 0.28671 0.28981 0.29291 0.29733 0.30197 Alpha virt. eigenvalues -- 0.31183 0.31619 0.32267 0.32463 0.32716 Alpha virt. eigenvalues -- 0.33356 0.33738 0.34271 0.34823 0.35537 Alpha virt. eigenvalues -- 0.36002 0.36653 0.36871 0.37639 0.38025 Alpha virt. eigenvalues -- 0.38784 0.38851 0.39395 0.40314 0.40504 Alpha virt. eigenvalues -- 0.40924 0.41609 0.41805 0.42008 0.42529 Alpha virt. eigenvalues -- 0.42833 0.43492 0.44010 0.44687 0.44887 Alpha virt. eigenvalues -- 0.45307 0.45562 0.45748 0.46543 0.46909 Alpha virt. eigenvalues -- 0.47037 0.48078 0.48982 0.49247 0.49537 Alpha virt. eigenvalues -- 0.49693 0.50485 0.51025 0.51400 0.51806 Alpha virt. eigenvalues -- 0.52849 0.53330 0.53761 0.54301 0.54659 Alpha virt. eigenvalues -- 0.55289 0.55806 0.56328 0.57231 0.57837 Alpha virt. eigenvalues -- 0.58399 0.58847 0.59840 0.60088 0.60666 Alpha virt. eigenvalues -- 0.61109 0.62223 0.63422 0.64020 0.65115 Alpha virt. eigenvalues -- 0.66649 0.67131 0.67364 0.68424 0.69453 Alpha virt. eigenvalues -- 0.69973 0.71422 0.71716 0.72495 0.72846 Alpha virt. eigenvalues -- 0.74524 0.74925 0.75447 0.75890 0.76295 Alpha virt. eigenvalues -- 0.77155 0.78062 0.78241 0.79309 0.79567 Alpha virt. eigenvalues -- 0.80653 0.81046 0.81904 0.82073 0.83082 Alpha virt. eigenvalues -- 0.84300 0.84619 0.84815 0.85901 0.86450 Alpha virt. eigenvalues -- 0.86871 0.87284 0.87756 0.88433 0.89006 Alpha virt. eigenvalues -- 0.89612 0.90066 0.90195 0.91238 0.91780 Alpha virt. eigenvalues -- 0.92596 0.92727 0.94147 0.94666 0.95122 Alpha virt. eigenvalues -- 0.95357 0.95929 0.96726 0.97480 0.97655 Alpha virt. eigenvalues -- 0.98244 0.99353 1.00087 1.00526 1.01362 Alpha virt. eigenvalues -- 1.01521 1.02495 1.02746 1.03473 1.04625 Alpha virt. eigenvalues -- 1.04791 1.05169 1.06239 1.06387 1.07171 Alpha virt. eigenvalues -- 1.07554 1.08324 1.09273 1.09710 1.10343 Alpha virt. eigenvalues -- 1.11343 1.11923 1.13153 1.13598 1.14101 Alpha virt. eigenvalues -- 1.14857 1.15089 1.15706 1.16723 1.17294 Alpha virt. eigenvalues -- 1.18244 1.18395 1.19299 1.19828 1.20597 Alpha virt. eigenvalues -- 1.21554 1.22269 1.22651 1.23095 1.23432 Alpha virt. eigenvalues -- 1.24887 1.25335 1.26789 1.27405 1.28640 Alpha virt. eigenvalues -- 1.29158 1.30084 1.31109 1.31975 1.32554 Alpha virt. eigenvalues -- 1.32934 1.33941 1.34838 1.35743 1.36594 Alpha virt. eigenvalues -- 1.36684 1.38455 1.39065 1.39378 1.40343 Alpha virt. eigenvalues -- 1.41652 1.42909 1.43798 1.44399 1.45339 Alpha virt. eigenvalues -- 1.45591 1.47041 1.47355 1.48264 1.48483 Alpha virt. eigenvalues -- 1.49136 1.49759 1.51657 1.51739 1.52044 Alpha virt. eigenvalues -- 1.53298 1.54568 1.54907 1.55422 1.55908 Alpha virt. eigenvalues -- 1.56325 1.56937 1.58497 1.58980 1.59463 Alpha virt. eigenvalues -- 1.60344 1.61113 1.61169 1.62100 1.63198 Alpha virt. eigenvalues -- 1.64140 1.64480 1.64811 1.65815 1.67163 Alpha virt. eigenvalues -- 1.68125 1.68652 1.70093 1.72039 1.72448 Alpha virt. eigenvalues -- 1.72656 1.73133 1.74237 1.74663 1.75268 Alpha virt. eigenvalues -- 1.76036 1.77066 1.77444 1.78881 1.79361 Alpha virt. eigenvalues -- 1.80268 1.81311 1.82304 1.82801 1.83486 Alpha virt. eigenvalues -- 1.85379 1.86182 1.86736 1.87583 1.89082 Alpha virt. eigenvalues -- 1.89545 1.89777 1.91106 1.92084 1.92989 Alpha virt. eigenvalues -- 1.93524 1.95563 1.96005 1.97764 1.99031 Alpha virt. eigenvalues -- 2.01223 2.01492 2.02651 2.04043 2.04370 Alpha virt. eigenvalues -- 2.05624 2.06251 2.07824 2.08497 2.08990 Alpha virt. eigenvalues -- 2.09943 2.11426 2.11951 2.12818 2.14113 Alpha virt. eigenvalues -- 2.15381 2.17434 2.17646 2.17991 2.18862 Alpha virt. eigenvalues -- 2.19491 2.21360 2.21873 2.22887 2.23403 Alpha virt. eigenvalues -- 2.25646 2.27850 2.28753 2.29988 2.30446 Alpha virt. eigenvalues -- 2.30871 2.33003 2.33805 2.35346 2.35685 Alpha virt. eigenvalues -- 2.36401 2.40004 2.41778 2.43314 2.43633 Alpha virt. eigenvalues -- 2.44432 2.46676 2.47557 2.48267 2.49204 Alpha virt. eigenvalues -- 2.52482 2.53210 2.53947 2.57123 2.58145 Alpha virt. eigenvalues -- 2.59442 2.60359 2.61423 2.64100 2.65795 Alpha virt. eigenvalues -- 2.67688 2.69731 2.71035 2.73203 2.74550 Alpha virt. eigenvalues -- 2.76145 2.77756 2.78712 2.81251 2.81898 Alpha virt. eigenvalues -- 2.83222 2.84590 2.86650 2.88497 2.90987 Alpha virt. eigenvalues -- 2.92792 2.93107 2.94699 2.95801 2.99139 Alpha virt. eigenvalues -- 3.00472 3.00749 3.03132 3.04784 3.08442 Alpha virt. eigenvalues -- 3.09974 3.11632 3.13946 3.15610 3.16171 Alpha virt. eigenvalues -- 3.18628 3.19252 3.22084 3.23383 3.24829 Alpha virt. eigenvalues -- 3.26311 3.28405 3.30391 3.31652 3.32934 Alpha virt. eigenvalues -- 3.33181 3.34638 3.36056 3.37115 3.39979 Alpha virt. eigenvalues -- 3.40719 3.42117 3.43150 3.43817 3.46003 Alpha virt. eigenvalues -- 3.47741 3.48174 3.48640 3.50098 3.50924 Alpha virt. eigenvalues -- 3.52525 3.54668 3.56352 3.57246 3.59812 Alpha virt. eigenvalues -- 3.60329 3.61099 3.63124 3.65536 3.66771 Alpha virt. eigenvalues -- 3.67260 3.68813 3.69290 3.70772 3.72630 Alpha virt. eigenvalues -- 3.73306 3.74673 3.75210 3.76033 3.77071 Alpha virt. eigenvalues -- 3.78504 3.79757 3.80129 3.81613 3.83401 Alpha virt. eigenvalues -- 3.84965 3.85768 3.89107 3.89619 3.91554 Alpha virt. eigenvalues -- 3.92883 3.94407 3.95052 3.96438 3.97623 Alpha virt. eigenvalues -- 3.99230 3.99461 4.01596 4.03639 4.03921 Alpha virt. eigenvalues -- 4.04944 4.06788 4.08934 4.09329 4.09885 Alpha virt. eigenvalues -- 4.11391 4.12841 4.13967 4.16373 4.16667 Alpha virt. eigenvalues -- 4.17603 4.19313 4.20900 4.22741 4.23295 Alpha virt. eigenvalues -- 4.24060 4.26194 4.26589 4.28554 4.30347 Alpha virt. eigenvalues -- 4.31217 4.33292 4.35587 4.38433 4.38926 Alpha virt. eigenvalues -- 4.40962 4.41456 4.42855 4.44110 4.45445 Alpha virt. eigenvalues -- 4.47295 4.48349 4.49227 4.50316 4.51153 Alpha virt. eigenvalues -- 4.55282 4.55637 4.57286 4.58758 4.59397 Alpha virt. eigenvalues -- 4.59947 4.61825 4.62474 4.64534 4.65041 Alpha virt. eigenvalues -- 4.67153 4.69049 4.71354 4.72754 4.73145 Alpha virt. eigenvalues -- 4.74759 4.77952 4.79209 4.79431 4.82103 Alpha virt. eigenvalues -- 4.85570 4.85737 4.87825 4.89865 4.91406 Alpha virt. eigenvalues -- 4.92462 4.93562 4.95417 4.96542 4.99388 Alpha virt. eigenvalues -- 5.00079 5.00914 5.02435 5.04888 5.06867 Alpha virt. eigenvalues -- 5.08227 5.09450 5.11410 5.11964 5.13365 Alpha virt. eigenvalues -- 5.15615 5.16424 5.18461 5.19252 5.21587 Alpha virt. eigenvalues -- 5.22523 5.23363 5.25868 5.26456 5.27996 Alpha virt. eigenvalues -- 5.30944 5.32014 5.33431 5.37189 5.40170 Alpha virt. eigenvalues -- 5.41036 5.45457 5.45703 5.47838 5.48746 Alpha virt. eigenvalues -- 5.54845 5.56677 5.59123 5.60901 5.63246 Alpha virt. eigenvalues -- 5.68169 5.70744 5.76291 5.79166 5.83719 Alpha virt. eigenvalues -- 5.85398 5.90169 5.91112 5.91750 5.96041 Alpha virt. eigenvalues -- 5.98441 6.00319 6.03884 6.09659 6.14032 Alpha virt. eigenvalues -- 6.16292 6.27879 6.30040 6.33006 6.34554 Alpha virt. eigenvalues -- 6.40688 6.42736 6.46852 6.48991 6.51721 Alpha virt. eigenvalues -- 6.52802 6.54909 6.55072 6.57888 6.59437 Alpha virt. eigenvalues -- 6.60019 6.64756 6.65377 6.67254 6.72268 Alpha virt. eigenvalues -- 6.75449 6.77096 6.80589 6.82482 6.83320 Alpha virt. eigenvalues -- 6.85039 6.90339 6.92314 6.95137 6.96617 Alpha virt. eigenvalues -- 6.99117 6.99758 7.01022 7.02177 7.05479 Alpha virt. eigenvalues -- 7.07051 7.08345 7.10476 7.13870 7.19023 Alpha virt. eigenvalues -- 7.22996 7.28053 7.31259 7.43307 7.43392 Alpha virt. eigenvalues -- 7.45541 7.57291 7.62544 7.65569 7.73879 Alpha virt. eigenvalues -- 7.78392 7.83486 8.10607 8.21278 8.31487 Alpha virt. eigenvalues -- 8.38400 14.65039 14.92299 15.29410 15.61163 Alpha virt. eigenvalues -- 15.95664 16.80446 17.66032 17.98201 19.21558 Beta occ. eigenvalues -- -19.32392 -19.32266 -19.30481 -19.29620 -10.35481 Beta occ. eigenvalues -- -10.34709 -10.30897 -10.29737 -10.28219 -1.22433 Beta occ. eigenvalues -- -1.20849 -1.03226 -1.00312 -0.88047 -0.84502 Beta occ. eigenvalues -- -0.78958 -0.70429 -0.65724 -0.62606 -0.62039 Beta occ. eigenvalues -- -0.59409 -0.55186 -0.54960 -0.53420 -0.51630 Beta occ. eigenvalues -- -0.49955 -0.49357 -0.48368 -0.46711 -0.45749 Beta occ. eigenvalues -- -0.44913 -0.43043 -0.40626 -0.37986 -0.37211 Beta occ. eigenvalues -- -0.34615 Beta virt. eigenvalues -- -0.01561 0.02622 0.03250 0.03928 0.04311 Beta virt. eigenvalues -- 0.05319 0.05773 0.05849 0.06224 0.06670 Beta virt. eigenvalues -- 0.07927 0.08271 0.08718 0.09975 0.10708 Beta virt. eigenvalues -- 0.11378 0.11665 0.12063 0.12147 0.12329 Beta virt. eigenvalues -- 0.12746 0.13279 0.13852 0.13994 0.14845 Beta virt. eigenvalues -- 0.15157 0.15592 0.16031 0.16648 0.17098 Beta virt. eigenvalues -- 0.17946 0.18003 0.18871 0.19237 0.20447 Beta virt. eigenvalues -- 0.20734 0.21334 0.22312 0.22348 0.23092 Beta virt. eigenvalues -- 0.23442 0.23474 0.24308 0.24557 0.25091 Beta virt. eigenvalues -- 0.25753 0.26072 0.26276 0.27098 0.27580 Beta virt. eigenvalues -- 0.27999 0.28902 0.29093 0.29420 0.29928 Beta virt. eigenvalues -- 0.30428 0.31269 0.31716 0.32447 0.32568 Beta virt. eigenvalues -- 0.32812 0.33497 0.33863 0.34392 0.35177 Beta virt. eigenvalues -- 0.35969 0.36131 0.36776 0.36941 0.37830 Beta virt. eigenvalues -- 0.38154 0.38861 0.39032 0.39480 0.40486 Beta virt. eigenvalues -- 0.40618 0.41233 0.41695 0.41875 0.42213 Beta virt. eigenvalues -- 0.42661 0.42943 0.43514 0.44151 0.44766 Beta virt. eigenvalues -- 0.45066 0.45380 0.45774 0.46000 0.46647 Beta virt. eigenvalues -- 0.46946 0.47213 0.48180 0.49128 0.49303 Beta virt. eigenvalues -- 0.49723 0.49834 0.50569 0.51061 0.51457 Beta virt. eigenvalues -- 0.51884 0.52877 0.53374 0.53891 0.54485 Beta virt. eigenvalues -- 0.54812 0.55397 0.55910 0.56404 0.57407 Beta virt. eigenvalues -- 0.57837 0.58483 0.58872 0.59867 0.60163 Beta virt. eigenvalues -- 0.60708 0.61213 0.62244 0.63625 0.64174 Beta virt. eigenvalues -- 0.65224 0.66717 0.67216 0.67323 0.68493 Beta virt. eigenvalues -- 0.69448 0.70061 0.71418 0.71718 0.72546 Beta virt. eigenvalues -- 0.72994 0.74687 0.75056 0.75644 0.75883 Beta virt. eigenvalues -- 0.76399 0.77202 0.78045 0.78349 0.79395 Beta virt. eigenvalues -- 0.79600 0.80709 0.81059 0.81892 0.82404 Beta virt. eigenvalues -- 0.83147 0.84317 0.84609 0.84912 0.85913 Beta virt. eigenvalues -- 0.86487 0.86978 0.87341 0.87787 0.88475 Beta virt. eigenvalues -- 0.89048 0.89780 0.90035 0.90219 0.91250 Beta virt. eigenvalues -- 0.91869 0.92657 0.92780 0.94232 0.94734 Beta virt. eigenvalues -- 0.95183 0.95487 0.95870 0.96762 0.97521 Beta virt. eigenvalues -- 0.97697 0.98284 0.99402 1.00092 1.00674 Beta virt. eigenvalues -- 1.01406 1.01596 1.02577 1.02801 1.03587 Beta virt. eigenvalues -- 1.04704 1.04890 1.05200 1.06339 1.06454 Beta virt. eigenvalues -- 1.07251 1.07592 1.08379 1.09287 1.09710 Beta virt. eigenvalues -- 1.10449 1.11325 1.11970 1.13195 1.13713 Beta virt. eigenvalues -- 1.14086 1.14929 1.15199 1.15826 1.16710 Beta virt. eigenvalues -- 1.17423 1.18278 1.18394 1.19465 1.19742 Beta virt. eigenvalues -- 1.20596 1.21516 1.22248 1.22701 1.23254 Beta virt. eigenvalues -- 1.23418 1.24834 1.25496 1.26799 1.27410 Beta virt. eigenvalues -- 1.28671 1.29262 1.30113 1.31165 1.31997 Beta virt. eigenvalues -- 1.32556 1.33058 1.34041 1.34888 1.35811 Beta virt. eigenvalues -- 1.36569 1.36757 1.38445 1.39096 1.39356 Beta virt. eigenvalues -- 1.40322 1.41776 1.42973 1.43833 1.44610 Beta virt. eigenvalues -- 1.45434 1.45558 1.47088 1.47368 1.48249 Beta virt. eigenvalues -- 1.48516 1.49374 1.49784 1.51694 1.51786 Beta virt. eigenvalues -- 1.52144 1.53437 1.54662 1.54922 1.55628 Beta virt. eigenvalues -- 1.56067 1.56614 1.56967 1.58540 1.59082 Beta virt. eigenvalues -- 1.59518 1.60521 1.61213 1.61228 1.62434 Beta virt. eigenvalues -- 1.63197 1.64238 1.64619 1.64947 1.66143 Beta virt. eigenvalues -- 1.67300 1.68311 1.68869 1.70135 1.72273 Beta virt. eigenvalues -- 1.72662 1.72771 1.73306 1.74268 1.74728 Beta virt. eigenvalues -- 1.75378 1.76199 1.77206 1.77574 1.78922 Beta virt. eigenvalues -- 1.79588 1.80403 1.81393 1.82363 1.82858 Beta virt. eigenvalues -- 1.83779 1.85673 1.86375 1.86830 1.87795 Beta virt. eigenvalues -- 1.89217 1.89636 1.90129 1.91150 1.92155 Beta virt. eigenvalues -- 1.93174 1.93795 1.95745 1.96186 1.97875 Beta virt. eigenvalues -- 1.99367 2.01302 2.01648 2.02956 2.04177 Beta virt. eigenvalues -- 2.04489 2.05767 2.06519 2.08253 2.08662 Beta virt. eigenvalues -- 2.09078 2.10014 2.11590 2.12169 2.12886 Beta virt. eigenvalues -- 2.14201 2.15560 2.17616 2.17805 2.18272 Beta virt. eigenvalues -- 2.18891 2.19550 2.21522 2.21939 2.22941 Beta virt. eigenvalues -- 2.23562 2.25866 2.27894 2.28772 2.30187 Beta virt. eigenvalues -- 2.30615 2.30994 2.33338 2.33845 2.35679 Beta virt. eigenvalues -- 2.35836 2.36515 2.40157 2.41916 2.43372 Beta virt. eigenvalues -- 2.43764 2.44819 2.46815 2.47759 2.48446 Beta virt. eigenvalues -- 2.49396 2.52618 2.53402 2.54094 2.57251 Beta virt. eigenvalues -- 2.58226 2.59494 2.60441 2.61604 2.64276 Beta virt. eigenvalues -- 2.65892 2.67995 2.69907 2.71171 2.73466 Beta virt. eigenvalues -- 2.74684 2.76322 2.77856 2.78833 2.81346 Beta virt. eigenvalues -- 2.82259 2.83315 2.84721 2.86822 2.88592 Beta virt. eigenvalues -- 2.91246 2.93075 2.93418 2.94970 2.96154 Beta virt. eigenvalues -- 2.99432 3.00697 3.01299 3.03657 3.04968 Beta virt. eigenvalues -- 3.08684 3.10271 3.11949 3.14343 3.15937 Beta virt. eigenvalues -- 3.16799 3.19352 3.19581 3.22723 3.23952 Beta virt. eigenvalues -- 3.25065 3.26683 3.28692 3.30746 3.32025 Beta virt. eigenvalues -- 3.33257 3.33665 3.35264 3.37072 3.37777 Beta virt. eigenvalues -- 3.40176 3.41144 3.42543 3.43525 3.44289 Beta virt. eigenvalues -- 3.46319 3.47870 3.48799 3.48834 3.50963 Beta virt. eigenvalues -- 3.51923 3.52802 3.54992 3.56697 3.57366 Beta virt. eigenvalues -- 3.60236 3.60675 3.61383 3.63563 3.65897 Beta virt. eigenvalues -- 3.67361 3.68019 3.69237 3.69540 3.71552 Beta virt. eigenvalues -- 3.73064 3.74260 3.75112 3.75586 3.76598 Beta virt. eigenvalues -- 3.77615 3.78872 3.80031 3.80307 3.82161 Beta virt. eigenvalues -- 3.83739 3.85786 3.86315 3.89465 3.90073 Beta virt. eigenvalues -- 3.92162 3.93183 3.94880 3.95442 3.96899 Beta virt. eigenvalues -- 3.98075 3.99490 3.99861 4.01987 4.03735 Beta virt. eigenvalues -- 4.04415 4.05197 4.07108 4.09141 4.09855 Beta virt. eigenvalues -- 4.10457 4.11963 4.13040 4.14252 4.16672 Beta virt. eigenvalues -- 4.16939 4.17999 4.19485 4.21504 4.22892 Beta virt. eigenvalues -- 4.23413 4.24316 4.26358 4.27097 4.28893 Beta virt. eigenvalues -- 4.30648 4.31619 4.33529 4.35980 4.38621 Beta virt. eigenvalues -- 4.39194 4.41373 4.41842 4.42991 4.44635 Beta virt. eigenvalues -- 4.45614 4.47498 4.48589 4.49487 4.50696 Beta virt. eigenvalues -- 4.51498 4.55683 4.56037 4.57608 4.58861 Beta virt. eigenvalues -- 4.59728 4.60048 4.62051 4.62866 4.64727 Beta virt. eigenvalues -- 4.65261 4.67626 4.69209 4.71639 4.72966 Beta virt. eigenvalues -- 4.73436 4.74874 4.78118 4.79518 4.79581 Beta virt. eigenvalues -- 4.82368 4.85828 4.86037 4.88110 4.90015 Beta virt. eigenvalues -- 4.91615 4.92621 4.93804 4.95725 4.96736 Beta virt. eigenvalues -- 4.99514 5.00252 5.01183 5.02763 5.05203 Beta virt. eigenvalues -- 5.07613 5.08472 5.09562 5.11732 5.12040 Beta virt. eigenvalues -- 5.13586 5.15720 5.16829 5.18599 5.19412 Beta virt. eigenvalues -- 5.21833 5.22844 5.23574 5.25994 5.26623 Beta virt. eigenvalues -- 5.28057 5.31305 5.32087 5.33606 5.37486 Beta virt. eigenvalues -- 5.40468 5.41251 5.45589 5.45981 5.48085 Beta virt. eigenvalues -- 5.48953 5.55042 5.56790 5.59278 5.61047 Beta virt. eigenvalues -- 5.63329 5.68343 5.70985 5.76679 5.79594 Beta virt. eigenvalues -- 5.83833 5.85640 5.90365 5.91285 5.92090 Beta virt. eigenvalues -- 5.96112 5.98717 6.00427 6.04249 6.09779 Beta virt. eigenvalues -- 6.14088 6.16378 6.28010 6.30331 6.33088 Beta virt. eigenvalues -- 6.34808 6.40741 6.42799 6.47000 6.49098 Beta virt. eigenvalues -- 6.51779 6.52942 6.55026 6.55108 6.57933 Beta virt. eigenvalues -- 6.59526 6.60076 6.64819 6.65553 6.67334 Beta virt. eigenvalues -- 6.72365 6.75609 6.77165 6.80641 6.82538 Beta virt. eigenvalues -- 6.83383 6.85161 6.90476 6.92347 6.95173 Beta virt. eigenvalues -- 6.96826 6.99207 6.99836 7.01109 7.02215 Beta virt. eigenvalues -- 7.05588 7.07156 7.08463 7.10507 7.13986 Beta virt. eigenvalues -- 7.19116 7.23196 7.28138 7.31497 7.43330 Beta virt. eigenvalues -- 7.43436 7.45747 7.57487 7.62609 7.65783 Beta virt. eigenvalues -- 7.73899 7.78450 7.83645 8.10774 8.21291 Beta virt. eigenvalues -- 8.31642 8.38412 14.65210 14.92366 15.29477 Beta virt. eigenvalues -- 15.61420 15.97055 16.80471 17.66049 17.98233 Beta virt. eigenvalues -- 19.21885 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.411054 0.304423 -0.017332 -0.027793 0.032327 -0.010397 2 C 0.304423 6.128748 0.405527 0.473242 -0.151571 -0.077188 3 H -0.017332 0.405527 0.396649 0.015107 0.005970 0.000072 4 H -0.027793 0.473242 0.015107 0.407436 -0.067859 -0.020308 5 C 0.032327 -0.151571 0.005970 -0.067859 5.698472 0.391975 6 H -0.010397 -0.077188 0.000072 -0.020308 0.391975 0.500241 7 C 0.012187 -0.014171 -0.057948 -0.021755 -0.126143 -0.051643 8 H 0.007858 0.021079 0.003458 -0.003471 -0.017015 0.003771 9 C -0.006253 -0.064293 -0.027991 -0.001566 -0.005860 -0.061663 10 H 0.000584 -0.035287 -0.004876 -0.002576 0.007827 0.000708 11 C -0.000403 -0.006080 0.002378 -0.000180 -0.044473 -0.000095 12 H -0.000875 0.000441 -0.000037 0.000123 0.001382 0.000058 13 H -0.000124 0.000927 0.000409 0.000253 0.002735 0.000133 14 H 0.000120 0.000224 0.000185 -0.000046 -0.003591 -0.000175 15 O -0.007444 0.047978 0.005564 0.014754 -0.103532 -0.047109 16 O 0.000343 -0.016227 -0.003804 -0.003018 -0.026092 -0.004948 17 H 0.000421 0.000707 0.000502 -0.000609 -0.023903 0.006746 18 O -0.005711 0.027828 0.024767 0.008087 0.106128 0.010033 19 O 0.000424 -0.001314 0.000479 -0.000213 -0.004411 0.000312 20 H 0.000089 -0.002784 -0.000179 -0.000573 0.000073 -0.000013 7 8 9 10 11 12 1 H 0.012187 0.007858 -0.006253 0.000584 -0.000403 -0.000875 2 C -0.014171 0.021079 -0.064293 -0.035287 -0.006080 0.000441 3 H -0.057948 0.003458 -0.027991 -0.004876 0.002378 -0.000037 4 H -0.021755 -0.003471 -0.001566 -0.002576 -0.000180 0.000123 5 C -0.126143 -0.017015 -0.005860 0.007827 -0.044473 0.001382 6 H -0.051643 0.003771 -0.061663 0.000708 -0.000095 0.000058 7 C 5.805554 0.419473 -0.832955 0.016597 0.042410 -0.029876 8 H 0.419473 0.859766 -0.506945 0.014707 0.028375 -0.014679 9 C -0.832955 -0.506945 8.229366 0.177023 -0.118714 -0.006580 10 H 0.016597 0.014707 0.177023 0.501890 -0.066915 -0.020377 11 C 0.042410 0.028375 -0.118714 -0.066915 6.011057 0.428507 12 H -0.029876 -0.014679 -0.006580 -0.020377 0.428507 0.391601 13 H -0.010184 0.007959 0.015189 -0.009340 0.366877 -0.001270 14 H 0.003426 -0.005659 -0.020677 -0.004163 0.390970 0.002901 15 O -0.004808 0.005058 -0.003545 0.002997 0.002857 -0.000318 16 O 0.020461 -0.041960 0.006118 0.000057 -0.000513 0.000184 17 H 0.025490 -0.008056 0.001819 -0.000481 0.000675 0.000118 18 O -0.192394 -0.111421 0.043626 -0.005280 -0.010265 0.002777 19 O -0.098696 -0.012676 0.015875 0.000654 -0.001383 0.000206 20 H -0.003996 0.032170 -0.012987 0.000569 0.004866 -0.000008 13 14 15 16 17 18 1 H -0.000124 0.000120 -0.007444 0.000343 0.000421 -0.005711 2 C 0.000927 0.000224 0.047978 -0.016227 0.000707 0.027828 3 H 0.000409 0.000185 0.005564 -0.003804 0.000502 0.024767 4 H 0.000253 -0.000046 0.014754 -0.003018 -0.000609 0.008087 5 C 0.002735 -0.003591 -0.103532 -0.026092 -0.023903 0.106128 6 H 0.000133 -0.000175 -0.047109 -0.004948 0.006746 0.010033 7 C -0.010184 0.003426 -0.004808 0.020461 0.025490 -0.192394 8 H 0.007959 -0.005659 0.005058 -0.041960 -0.008056 -0.111421 9 C 0.015189 -0.020677 -0.003545 0.006118 0.001819 0.043626 10 H -0.009340 -0.004163 0.002997 0.000057 -0.000481 -0.005280 11 C 0.366877 0.390970 0.002857 -0.000513 0.000675 -0.010265 12 H -0.001270 0.002901 -0.000318 0.000184 0.000118 0.002777 13 H 0.358118 -0.000541 -0.000620 0.001172 0.000188 -0.008111 14 H -0.000541 0.348662 0.000325 0.000054 -0.000055 0.007498 15 O -0.000620 0.000325 8.718472 -0.186279 0.023792 -0.019088 16 O 0.001172 0.000054 -0.186279 8.535312 0.169259 0.003121 17 H 0.000188 -0.000055 0.023792 0.169259 0.520524 -0.004967 18 O -0.008111 0.007498 -0.019088 0.003121 -0.004967 8.730693 19 O -0.002999 -0.001019 0.003144 -0.004781 -0.001971 -0.116742 20 H -0.001239 -0.000263 0.001939 0.000417 -0.007060 0.007533 19 20 1 H 0.000424 0.000089 2 C -0.001314 -0.002784 3 H 0.000479 -0.000179 4 H -0.000213 -0.000573 5 C -0.004411 0.000073 6 H 0.000312 -0.000013 7 C -0.098696 -0.003996 8 H -0.012676 0.032170 9 C 0.015875 -0.012987 10 H 0.000654 0.000569 11 C -0.001383 0.004866 12 H 0.000206 -0.000008 13 H -0.002999 -0.001239 14 H -0.001019 -0.000263 15 O 0.003144 0.001939 16 O -0.004781 0.000417 17 H -0.001971 -0.007060 18 O -0.116742 0.007533 19 O 8.310462 0.189983 20 H 0.189983 0.647206 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.001220 0.003333 0.002152 -0.000309 -0.002457 -0.000139 2 C 0.003333 0.013168 -0.004050 0.004225 -0.005057 -0.011421 3 H 0.002152 -0.004050 -0.006574 0.001355 0.002228 -0.001863 4 H -0.000309 0.004225 0.001355 0.000495 -0.003668 -0.001926 5 C -0.002457 -0.005057 0.002228 -0.003668 0.005827 0.000557 6 H -0.000139 -0.011421 -0.001863 -0.001926 0.000557 0.003593 7 C -0.004104 -0.003190 0.000068 -0.003161 0.020193 0.021349 8 H 0.000507 -0.000966 -0.000293 0.000060 -0.000645 -0.001124 9 C 0.000405 -0.001086 0.003970 0.001569 0.001883 -0.005376 10 H -0.000836 0.000640 0.000215 0.000013 -0.000518 0.000622 11 C 0.000138 -0.000395 -0.000477 -0.000062 -0.002946 0.000322 12 H 0.000030 -0.000091 -0.000058 -0.000017 0.000198 0.000438 13 H 0.000021 -0.000156 0.000013 -0.000007 -0.000504 -0.000044 14 H 0.000039 0.000177 0.000108 0.000007 -0.000803 -0.000400 15 O -0.000004 0.002323 0.000430 0.000799 -0.001062 -0.000847 16 O 0.000048 0.000782 0.000094 0.000188 -0.001270 -0.001573 17 H -0.000005 -0.000286 0.000022 -0.000107 0.001109 0.000898 18 O 0.000642 0.002664 -0.000770 0.000662 0.001948 -0.004533 19 O -0.000071 -0.001049 0.000183 -0.000154 0.000017 0.001164 20 H -0.000035 -0.000073 -0.000026 -0.000007 0.000205 0.000152 7 8 9 10 11 12 1 H -0.004104 0.000507 0.000405 -0.000836 0.000138 0.000030 2 C -0.003190 -0.000966 -0.001086 0.000640 -0.000395 -0.000091 3 H 0.000068 -0.000293 0.003970 0.000215 -0.000477 -0.000058 4 H -0.003161 0.000060 0.001569 0.000013 -0.000062 -0.000017 5 C 0.020193 -0.000645 0.001883 -0.000518 -0.002946 0.000198 6 H 0.021349 -0.001124 -0.005376 0.000622 0.000322 0.000438 7 C -0.019517 0.028125 -0.078760 0.020458 0.012775 0.003737 8 H 0.028125 0.049905 -0.034462 0.000070 0.002964 -0.000100 9 C -0.078760 -0.034462 1.304990 -0.055310 -0.061621 -0.006430 10 H 0.020458 0.000070 -0.055310 -0.084582 0.008595 0.001495 11 C 0.012775 0.002964 -0.061621 0.008595 -0.055601 0.008148 12 H 0.003737 -0.000100 -0.006430 0.001495 0.008148 0.015047 13 H 0.003026 0.001305 -0.011910 -0.000121 0.003902 0.002501 14 H -0.000311 0.000246 -0.009419 -0.000103 0.018454 -0.005938 15 O -0.004904 -0.000876 0.001439 -0.000094 0.000111 -0.000016 16 O -0.001877 -0.002827 0.002633 0.000110 -0.000314 -0.000045 17 H 0.001545 0.000730 -0.001900 -0.000026 0.000229 0.000014 18 O -0.035098 -0.023083 -0.000016 -0.001714 0.002530 -0.000419 19 O 0.007914 0.005379 -0.002044 0.000396 0.000447 0.000067 20 H 0.000722 -0.000164 0.000364 0.000047 -0.000236 0.000033 13 14 15 16 17 18 1 H 0.000021 0.000039 -0.000004 0.000048 -0.000005 0.000642 2 C -0.000156 0.000177 0.002323 0.000782 -0.000286 0.002664 3 H 0.000013 0.000108 0.000430 0.000094 0.000022 -0.000770 4 H -0.000007 0.000007 0.000799 0.000188 -0.000107 0.000662 5 C -0.000504 -0.000803 -0.001062 -0.001270 0.001109 0.001948 6 H -0.000044 -0.000400 -0.000847 -0.001573 0.000898 -0.004533 7 C 0.003026 -0.000311 -0.004904 -0.001877 0.001545 -0.035098 8 H 0.001305 0.000246 -0.000876 -0.002827 0.000730 -0.023083 9 C -0.011910 -0.009419 0.001439 0.002633 -0.001900 -0.000016 10 H -0.000121 -0.000103 -0.000094 0.000110 -0.000026 -0.001714 11 C 0.003902 0.018454 0.000111 -0.000314 0.000229 0.002530 12 H 0.002501 -0.005938 -0.000016 -0.000045 0.000014 -0.000419 13 H -0.004185 0.001427 -0.000008 0.000000 -0.000008 0.000176 14 H 0.001427 0.041992 0.000051 0.000037 -0.000016 0.000820 15 O -0.000008 0.000051 0.002603 0.000608 -0.000382 0.001818 16 O 0.000000 0.000037 0.000608 0.001952 -0.000369 0.001898 17 H -0.000008 -0.000016 -0.000382 -0.000369 -0.000114 -0.000988 18 O 0.000176 0.000820 0.001818 0.001898 -0.000988 0.099370 19 O 0.000072 -0.000440 -0.000787 -0.000697 0.000062 -0.013588 20 H 0.000011 -0.000132 -0.000049 -0.000060 0.000088 -0.002684 19 20 1 H -0.000071 -0.000035 2 C -0.001049 -0.000073 3 H 0.000183 -0.000026 4 H -0.000154 -0.000007 5 C 0.000017 0.000205 6 H 0.001164 0.000152 7 C 0.007914 0.000722 8 H 0.005379 -0.000164 9 C -0.002044 0.000364 10 H 0.000396 0.000047 11 C 0.000447 -0.000236 12 H 0.000067 0.000033 13 H 0.000072 0.000011 14 H -0.000440 -0.000132 15 O -0.000787 -0.000049 16 O -0.000697 -0.000060 17 H 0.000062 0.000088 18 O -0.013588 -0.002684 19 O 0.029688 0.002994 20 H 0.002994 -0.002025 Mulliken charges and spin densities: 1 2 1 H 0.306502 0.000575 2 C -1.042209 -0.000506 3 H 0.251102 -0.003274 4 H 0.230965 -0.000044 5 C 0.327561 0.015237 6 H 0.359492 -0.000151 7 C 1.098971 -0.031010 8 H 0.318208 0.024752 9 C -0.818986 1.048917 10 H 0.425679 -0.110641 11 C -1.029953 -0.063035 12 H 0.245724 0.018593 13 H 0.280466 -0.004490 14 H 0.281823 0.045797 15 O -0.454138 0.001153 16 O -0.448875 -0.000680 17 H 0.296860 0.000493 18 O -0.498113 0.029635 19 O -0.275335 0.029552 20 H 0.144256 -0.000873 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.253640 -0.003250 5 C 0.687054 0.015086 7 C 1.417179 -0.006259 9 C -0.393308 0.938276 11 C -0.221940 -0.003135 15 O -0.454138 0.001153 16 O -0.152014 -0.000187 18 O -0.498113 0.029635 19 O -0.131079 0.028680 Electronic spatial extent (au): = 1360.7725 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.6250 Y= -0.5650 Z= -0.2201 Tot= 3.6754 Quadrupole moment (field-independent basis, Debye-Ang): XX= -58.6187 YY= -44.5954 ZZ= -58.2797 XY= -0.8433 XZ= -2.4070 YZ= 0.1659 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.7874 YY= 9.2358 ZZ= -4.4484 XY= -0.8433 XZ= -2.4070 YZ= 0.1659 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 12.4835 YYY= -35.6076 ZZZ= 3.8623 XYY= -4.8876 XXY= -3.4236 XXZ= 5.1609 XZZ= -0.8305 YZZ= -3.7669 YYZ= 4.6456 XYZ= -1.1765 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -986.0125 YYYY= -426.5933 ZZZZ= -254.9129 XXXY= 11.2284 XXXZ= -9.1343 YYYX= 1.4531 YYYZ= -21.4099 ZZZX= 4.8868 ZZZY= -7.2958 XXYY= -233.0080 XXZZ= -214.0638 YYZZ= -122.1070 XXYZ= -4.1720 YYXZ= 11.0898 ZZXY= -5.6839 N-N= 5.047103296088D+02 E-N=-2.176697124109D+03 KE= 4.946514313360D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00002 0.07027 0.02508 0.02344 2 C(13) 0.00023 0.25642 0.09150 0.08553 3 H(1) 0.00014 0.61661 0.22002 0.20568 4 H(1) 0.00016 0.69482 0.24793 0.23177 5 C(13) 0.00274 3.08080 1.09931 1.02765 6 H(1) 0.00079 3.53335 1.26079 1.17860 7 C(13) -0.01520 -17.08678 -6.09699 -5.69954 8 H(1) 0.00912 40.75342 14.54183 13.59388 9 C(13) 0.03437 38.64004 13.78773 12.88893 10 H(1) -0.01293 -57.79737 -20.62354 -19.27913 11 C(13) -0.02637 -29.64844 -10.57930 -9.88965 12 H(1) 0.00987 44.10098 15.73633 14.71050 13 H(1) 0.00477 21.29938 7.60015 7.10471 14 H(1) 0.02836 126.75632 45.22981 42.28136 15 O(17) -0.00008 0.04810 0.01716 0.01605 16 O(17) 0.00071 -0.43298 -0.15450 -0.14443 17 H(1) 0.00001 0.03184 0.01136 0.01062 18 O(17) 0.12855 -77.92866 -27.80688 -25.99420 19 O(17) -0.00381 2.31113 0.82467 0.77091 20 H(1) -0.00040 -1.78446 -0.63674 -0.59523 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.000143 0.002552 -0.002409 2 Atom 0.003660 -0.001535 -0.002125 3 Atom 0.002270 -0.002455 0.000185 4 Atom 0.001988 -0.000634 -0.001354 5 Atom 0.011427 -0.008883 -0.002544 6 Atom 0.009054 -0.004772 -0.004282 7 Atom 0.011088 0.001895 -0.012983 8 Atom 0.003084 0.001582 -0.004666 9 Atom -0.525433 -0.419520 0.944953 10 Atom -0.069702 0.063195 0.006507 11 Atom 0.000136 -0.005974 0.005838 12 Atom 0.014604 -0.008259 -0.006345 13 Atom -0.002058 0.006824 -0.004766 14 Atom 0.007150 -0.003066 -0.004084 15 Atom 0.002640 -0.001182 -0.001458 16 Atom 0.006302 -0.002907 -0.003395 17 Atom 0.002345 -0.000749 -0.001597 18 Atom -0.142296 -0.069385 0.211682 19 Atom 0.042111 0.020071 -0.062182 20 Atom -0.000229 0.005806 -0.005577 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.006428 -0.003016 0.003518 2 Atom -0.004874 -0.002842 0.001046 3 Atom -0.002291 -0.004361 0.001537 4 Atom -0.002182 -0.001292 0.000703 5 Atom -0.002535 -0.001866 -0.000210 6 Atom -0.004285 0.003854 -0.002436 7 Atom 0.007270 0.003564 -0.000477 8 Atom 0.013553 0.005857 0.003710 9 Atom -0.053312 0.183954 -0.430269 10 Atom 0.010971 0.012685 0.020458 11 Atom -0.012157 0.000180 -0.008079 12 Atom -0.001095 -0.007384 0.001371 13 Atom -0.009174 -0.005426 0.006398 14 Atom -0.010930 0.005799 -0.003304 15 Atom 0.006649 -0.006660 -0.004682 16 Atom 0.002523 0.001715 0.000151 17 Atom 0.002213 0.000918 -0.000119 18 Atom -0.020489 -0.017124 -0.009625 19 Atom 0.090818 -0.033225 -0.041966 20 Atom 0.000104 -0.000887 -0.002839 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0054 -2.868 -1.023 -0.957 0.7930 0.6022 0.0920 1 H(1) Bbb -0.0042 -2.235 -0.798 -0.746 0.1509 -0.3405 0.9281 Bcc 0.0096 5.103 1.821 1.702 -0.5902 0.7221 0.3609 Baa -0.0046 -0.623 -0.222 -0.208 0.5578 0.7702 0.3092 2 C(13) Bbb -0.0029 -0.384 -0.137 -0.128 0.0796 -0.4205 0.9038 Bcc 0.0075 1.007 0.359 0.336 0.8262 -0.4795 -0.2958 Baa -0.0035 -1.857 -0.663 -0.619 0.5834 0.7085 0.3971 3 H(1) Bbb -0.0031 -1.639 -0.585 -0.547 0.3001 -0.6424 0.7052 Bcc 0.0066 3.496 1.247 1.166 0.7547 -0.2922 -0.5874 Baa -0.0019 -1.000 -0.357 -0.334 0.5380 0.8056 0.2480 4 H(1) Bbb -0.0018 -0.950 -0.339 -0.317 0.1101 -0.3588 0.9269 Bcc 0.0037 1.950 0.696 0.650 0.8357 -0.4714 -0.2818 Baa -0.0092 -1.238 -0.442 -0.413 0.1275 0.9896 0.0668 5 C(13) Bbb -0.0027 -0.368 -0.131 -0.123 0.1157 -0.0817 0.9899 Bcc 0.0120 1.606 0.573 0.536 0.9851 -0.1185 -0.1249 Baa -0.0070 -3.742 -1.335 -1.248 0.0627 0.7870 0.6138 6 H(1) Bbb -0.0045 -2.391 -0.853 -0.798 -0.3850 -0.5483 0.7424 Bcc 0.0115 6.133 2.188 2.046 0.9208 -0.2828 0.2686 Baa -0.0137 -1.834 -0.654 -0.612 -0.1735 0.1110 0.9786 7 C(13) Bbb -0.0017 -0.231 -0.082 -0.077 -0.4476 0.8762 -0.1787 Bcc 0.0154 2.065 0.737 0.689 0.8773 0.4690 0.1023 Baa -0.0116 -6.178 -2.204 -2.061 0.7091 -0.6608 -0.2461 8 H(1) Bbb -0.0064 -3.404 -1.215 -1.135 -0.0312 -0.3781 0.9252 Bcc 0.0180 9.582 3.419 3.196 0.7044 0.6484 0.2887 Baa -0.5481 -73.552 -26.245 -24.534 0.9925 0.0649 -0.1036 9 C(13) Bbb -0.5439 -72.981 -26.041 -24.344 -0.0334 0.9590 0.2813 Bcc 1.0920 146.533 52.287 48.878 0.1176 -0.2757 0.9540 Baa -0.0722 -38.522 -13.746 -12.850 0.9879 -0.0583 -0.1441 10 H(1) Bbb 0.0009 0.492 0.176 0.164 0.1173 -0.3286 0.9372 Bcc 0.0713 38.030 13.570 12.685 0.1019 0.9427 0.3177 Baa -0.0172 -2.312 -0.825 -0.771 0.5500 0.7896 0.2722 11 C(13) Bbb 0.0036 0.480 0.171 0.160 -0.6437 0.1931 0.7405 Bcc 0.0137 1.832 0.654 0.611 0.5321 -0.5825 0.6145 Baa -0.0095 -5.071 -1.809 -1.691 0.1977 -0.6421 0.7407 12 H(1) Bbb -0.0075 -4.015 -1.433 -1.339 0.2378 0.7645 0.5992 Bcc 0.0170 9.086 3.242 3.031 0.9510 -0.0577 -0.3038 Baa -0.0091 -4.845 -1.729 -1.616 0.7026 0.1234 0.7008 13 H(1) Bbb -0.0068 -3.648 -1.302 -1.217 0.4976 0.6188 -0.6079 Bcc 0.0159 8.493 3.031 2.833 -0.5086 0.7758 0.3734 Baa -0.0100 -5.361 -1.913 -1.788 0.5535 0.8291 -0.0788 14 H(1) Bbb -0.0062 -3.329 -1.188 -1.111 -0.2179 0.2355 0.9471 Bcc 0.0163 8.691 3.101 2.899 0.8038 -0.5071 0.3111 Baa -0.0064 0.466 0.166 0.155 0.7012 -0.3189 0.6377 15 O(17) Bbb -0.0060 0.433 0.154 0.144 -0.1659 0.7969 0.5809 Bcc 0.0124 -0.899 -0.321 -0.300 0.6934 0.5131 -0.5059 Baa -0.0039 0.282 0.100 0.094 -0.2730 0.5821 0.7659 16 O(17) Bbb -0.0033 0.241 0.086 0.080 -0.0924 0.7766 -0.6232 Bcc 0.0072 -0.522 -0.186 -0.174 0.9576 0.2409 0.1582 Baa -0.0023 -1.248 -0.445 -0.416 -0.4284 0.6438 0.6340 17 H(1) Bbb -0.0013 -0.678 -0.242 -0.226 0.1881 -0.6228 0.7595 Bcc 0.0036 1.926 0.687 0.642 0.8838 0.4447 0.1457 Baa -0.1487 10.757 3.838 3.588 0.9653 0.2559 0.0527 18 O(17) Bbb -0.0641 4.639 1.655 1.547 -0.2571 0.9662 0.0178 Bcc 0.2128 -15.396 -5.494 -5.136 -0.0464 -0.0307 0.9985 Baa -0.0803 5.810 2.073 1.938 -0.1040 0.4623 0.8806 19 O(17) Bbb -0.0563 4.073 1.453 1.359 0.6911 -0.6031 0.3983 Bcc 0.1366 -9.883 -3.526 -3.297 0.7152 0.6500 -0.2568 Baa -0.0064 -3.394 -1.211 -1.132 0.1357 0.2240 0.9651 20 H(1) Bbb -0.0001 -0.068 -0.024 -0.023 0.9897 -0.0756 -0.1217 Bcc 0.0065 3.462 1.235 1.155 0.0457 0.9717 -0.2320 --------------------------------------------------------------------------------- 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 -0.002685126 -0.002909824 -0.000009040 2 6 0.000629522 -0.000564113 -0.001018120 3 1 -0.000049944 0.001067097 -0.003499826 4 1 0.003368989 -0.002288938 -0.000220454 5 6 -0.004097402 -0.002553201 0.001389890 6 1 0.000432197 -0.001454691 0.003038144 7 6 0.000273352 -0.003347157 0.005449069 8 1 0.000005642 0.002289363 0.001891828 9 6 -0.000182321 -0.000796020 0.000411024 10 1 -0.000595430 -0.003218491 -0.001324334 11 6 -0.000452400 -0.000146101 0.000052501 12 1 -0.003203411 -0.002081016 0.001947549 13 1 0.000098328 0.003237220 0.002339985 14 1 -0.002448145 0.001666536 -0.003178286 15 8 0.006329836 -0.007616159 -0.011986351 16 8 0.004411816 0.003250995 0.017423359 17 1 -0.002320735 0.009290410 -0.005744463 18 8 -0.011342748 -0.008629706 -0.008294296 19 8 0.018989013 0.005332421 0.002591678 20 1 -0.007161032 0.009471373 -0.001259857 ------------------------------------------------------------------- Cartesian Forces: Max 0.018989013 RMS 0.005340187 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018978889 RMS 0.004064046 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 0.00358 0.00398 0.00607 0.00869 Eigenvalues --- 0.00876 0.00888 0.00927 0.01253 0.04004 Eigenvalues --- 0.04581 0.04774 0.05139 0.05560 0.05751 Eigenvalues --- 0.07127 0.07247 0.07711 0.08495 0.15778 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16821 0.18191 Eigenvalues --- 0.19678 0.19775 0.22036 0.25000 0.25000 Eigenvalues --- 0.28330 0.29626 0.33266 0.33319 0.33369 Eigenvalues --- 0.33594 0.33975 0.33984 0.34038 0.34303 Eigenvalues --- 0.34308 0.34359 0.35249 0.35642 0.36692 Eigenvalues --- 0.37987 0.40534 0.51522 0.52512 RFO step: Lambda=-4.18754126D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04799220 RMS(Int)= 0.00181908 Iteration 2 RMS(Cart)= 0.00159969 RMS(Int)= 0.00000860 Iteration 3 RMS(Cart)= 0.00000144 RMS(Int)= 0.00000855 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000855 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06822 -0.00393 0.00000 -0.01130 -0.01130 2.05692 R2 2.06728 -0.00360 0.00000 -0.01035 -0.01035 2.05693 R3 2.06813 -0.00405 0.00000 -0.01166 -0.01166 2.05647 R4 2.88716 -0.00671 0.00000 -0.02233 -0.02233 2.86483 R5 2.08021 -0.00335 0.00000 -0.00985 -0.00985 2.07036 R6 2.91422 -0.00703 0.00000 -0.02445 -0.02445 2.88977 R7 2.70834 -0.00974 0.00000 -0.02379 -0.02379 2.68455 R8 2.07266 -0.00292 0.00000 -0.00847 -0.00847 2.06419 R9 2.81709 -0.00667 0.00000 -0.01973 -0.01973 2.79736 R10 2.76313 -0.00920 0.00000 -0.02479 -0.02479 2.73834 R11 2.05272 -0.00351 0.00000 -0.00985 -0.00985 2.04288 R12 2.81887 -0.00662 0.00000 -0.01965 -0.01965 2.79922 R13 2.07372 -0.00426 0.00000 -0.01239 -0.01239 2.06133 R14 2.07358 -0.00395 0.00000 -0.01147 -0.01147 2.06210 R15 2.08495 -0.00427 0.00000 -0.01267 -0.01267 2.07228 R16 2.74384 -0.01722 0.00000 -0.04484 -0.04484 2.69900 R17 1.85060 -0.01114 0.00000 -0.02145 -0.02145 1.82915 R18 2.77946 -0.01898 0.00000 -0.05263 -0.05263 2.72683 R19 1.84112 -0.01192 0.00000 -0.02252 -0.02252 1.81860 A1 1.90217 0.00053 0.00000 0.00226 0.00225 1.90442 A2 1.88306 0.00053 0.00000 0.00394 0.00394 1.88700 A3 1.93725 -0.00048 0.00000 -0.00312 -0.00312 1.93412 A4 1.89784 0.00062 0.00000 0.00413 0.00413 1.90196 A5 1.93208 -0.00074 0.00000 -0.00487 -0.00488 1.92720 A6 1.91037 -0.00041 0.00000 -0.00195 -0.00195 1.90842 A7 1.93147 0.00032 0.00000 0.00159 0.00156 1.93303 A8 2.00386 -0.00175 0.00000 -0.01055 -0.01055 1.99331 A9 1.80209 0.00120 0.00000 0.00563 0.00560 1.80769 A10 1.86998 0.00056 0.00000 0.00126 0.00126 1.87124 A11 1.89591 -0.00014 0.00000 0.00473 0.00472 1.90063 A12 1.95893 -0.00014 0.00000 -0.00187 -0.00185 1.95708 A13 1.90159 0.00032 0.00000 0.00223 0.00222 1.90381 A14 1.99527 -0.00160 0.00000 -0.01102 -0.01103 1.98424 A15 1.95272 0.00040 0.00000 0.00062 0.00059 1.95331 A16 1.91182 0.00047 0.00000 0.00206 0.00205 1.91388 A17 1.85619 0.00014 0.00000 0.00804 0.00803 1.86422 A18 1.84067 0.00039 0.00000 -0.00063 -0.00065 1.84001 A19 2.08289 0.00060 0.00000 0.00208 0.00208 2.08497 A20 2.11952 -0.00174 0.00000 -0.00782 -0.00782 2.11170 A21 2.06716 0.00112 0.00000 0.00534 0.00533 2.07250 A22 1.94387 -0.00029 0.00000 -0.00127 -0.00127 1.94260 A23 1.95145 -0.00061 0.00000 -0.00389 -0.00390 1.94755 A24 1.94656 -0.00089 0.00000 -0.00571 -0.00572 1.94084 A25 1.89176 0.00060 0.00000 0.00420 0.00420 1.89595 A26 1.86001 0.00068 0.00000 0.00445 0.00444 1.86445 A27 1.86584 0.00064 0.00000 0.00300 0.00298 1.86883 A28 1.91189 -0.00321 0.00000 -0.01264 -0.01264 1.89925 A29 1.73205 -0.00061 0.00000 -0.00371 -0.00371 1.72834 A30 1.90054 -0.00196 0.00000 -0.00770 -0.00770 1.89284 A31 1.74276 -0.00095 0.00000 -0.00578 -0.00578 1.73698 D1 -0.92723 0.00021 0.00000 0.00260 0.00260 -0.92463 D2 1.19210 -0.00007 0.00000 -0.00216 -0.00215 1.18995 D3 -2.95312 -0.00041 0.00000 -0.00660 -0.00661 -2.95973 D4 -3.04201 0.00036 0.00000 0.00514 0.00514 -3.03687 D5 -0.92268 0.00008 0.00000 0.00038 0.00038 -0.92230 D6 1.21528 -0.00026 0.00000 -0.00406 -0.00407 1.21121 D7 1.14944 0.00032 0.00000 0.00431 0.00431 1.15375 D8 -3.01442 0.00003 0.00000 -0.00045 -0.00044 -3.01486 D9 -0.87645 -0.00031 0.00000 -0.00489 -0.00490 -0.88135 D10 3.10521 0.00034 0.00000 -0.01590 -0.01590 3.08932 D11 -1.03285 0.00008 0.00000 -0.01925 -0.01925 -1.05210 D12 1.05786 -0.00027 0.00000 -0.02756 -0.02756 1.03031 D13 -1.02543 0.00000 0.00000 -0.02000 -0.02000 -1.04543 D14 1.11969 -0.00026 0.00000 -0.02335 -0.02335 1.09633 D15 -3.07278 -0.00061 0.00000 -0.03167 -0.03166 -3.10444 D16 1.05429 0.00011 0.00000 -0.01448 -0.01449 1.03981 D17 -3.08377 -0.00016 0.00000 -0.01783 -0.01784 -3.10161 D18 -0.99306 -0.00050 0.00000 -0.02614 -0.02615 -1.01920 D19 3.12332 0.00039 0.00000 -0.01749 -0.01748 3.10584 D20 1.07229 -0.00052 0.00000 -0.02422 -0.02423 1.04806 D21 -0.99217 -0.00103 0.00000 -0.02771 -0.02771 -1.01989 D22 0.44498 -0.00006 0.00000 -0.00897 -0.00896 0.43602 D23 -2.87592 -0.00008 0.00000 -0.01105 -0.01104 -2.88696 D24 2.58455 -0.00042 0.00000 -0.01230 -0.01231 2.57224 D25 -0.73636 -0.00044 0.00000 -0.01439 -0.01439 -0.75074 D26 -1.70744 0.00016 0.00000 -0.00238 -0.00239 -1.70982 D27 1.25485 0.00014 0.00000 -0.00446 -0.00447 1.25038 D28 1.41173 0.00086 0.00000 0.01770 0.01772 1.42944 D29 -0.66270 0.00016 0.00000 0.00966 0.00966 -0.65304 D30 -2.69222 -0.00062 0.00000 0.00397 0.00396 -2.68826 D31 2.62609 0.00008 0.00000 0.00396 0.00396 2.63005 D32 0.50665 -0.00005 0.00000 0.00219 0.00220 0.50885 D33 -1.58148 0.00016 0.00000 0.00493 0.00493 -1.57655 D34 -0.69324 0.00002 0.00000 0.00158 0.00158 -0.69166 D35 -2.81269 -0.00011 0.00000 -0.00018 -0.00018 -2.81286 D36 1.38237 0.00009 0.00000 0.00256 0.00255 1.38492 D37 1.71989 -0.00125 0.00000 -0.12174 -0.12174 1.59814 D38 2.04721 -0.00074 0.00000 -0.09575 -0.09575 1.95146 Item Value Threshold Converged? Maximum Force 0.018979 0.000450 NO RMS Force 0.004064 0.000300 NO Maximum Displacement 0.231089 0.001800 NO RMS Displacement 0.047968 0.001200 NO Predicted change in Energy=-2.182097D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.081784 2.673442 0.758989 2 6 0 -0.739363 1.964601 0.848633 3 1 0 -0.672775 1.461931 1.811791 4 1 0 -1.673362 2.521285 0.803864 5 6 0 -0.703254 0.952761 -0.279700 6 1 0 -0.662790 1.456502 -1.251769 7 6 0 0.482350 -0.011194 -0.219820 8 1 0 0.397476 -0.732706 -1.035532 9 6 0 1.799479 0.661282 -0.284870 10 1 0 1.887555 1.690092 0.035212 11 6 0 3.035376 -0.107138 -0.561074 12 1 0 3.779324 0.508040 -1.068973 13 1 0 2.832679 -0.986570 -1.174481 14 1 0 3.497634 -0.462059 0.367845 15 8 0 -1.947964 0.278163 -0.162529 16 8 0 -2.053045 -0.681052 -1.215509 17 1 0 -1.678386 -1.448449 -0.759819 18 8 0 0.498747 -0.772458 1.013065 19 8 0 -0.409723 -1.885018 0.874976 20 1 0 0.224400 -2.608907 0.871940 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088473 0.000000 3 H 1.773559 1.088478 0.000000 4 H 1.762301 1.088235 1.771813 0.000000 5 C 2.157754 1.516002 2.152794 2.139039 0.000000 6 H 2.465457 2.162341 3.063582 2.525994 1.095586 7 C 2.885444 2.556940 2.762582 3.479723 1.529200 8 H 3.862876 3.481085 3.750883 4.273196 2.150276 9 C 2.844100 3.070698 3.339022 4.087246 2.519655 10 H 2.179826 2.763641 3.124674 3.736555 2.712032 11 C 4.265899 4.530787 4.673634 5.562722 3.896141 12 H 4.658563 5.120284 5.387940 6.106755 4.573208 13 H 4.970052 5.055876 5.215476 6.043451 4.130915 14 H 4.653212 4.906320 4.814460 5.985787 4.479786 15 O 3.272069 2.308082 2.631607 2.457828 1.420604 16 O 4.439455 3.603599 3.957532 3.804863 2.316682 17 H 4.732331 3.888160 4.011825 4.266604 2.635755 18 O 3.480321 3.008562 2.646303 3.951021 2.468285 19 O 4.586348 3.863796 3.485525 4.584468 3.077730 20 H 5.285480 4.674009 4.273168 5.470375 3.856461 6 7 8 9 10 6 H 0.000000 7 C 2.128472 0.000000 8 H 2.442039 1.092323 0.000000 9 C 2.762252 1.480299 2.114784 0.000000 10 H 2.866207 2.221264 3.039207 1.081045 0.000000 11 C 4.074121 2.577518 2.752265 1.481283 2.214291 12 H 4.545917 3.443936 3.602424 2.134967 2.489027 13 H 4.265310 2.717864 2.452339 2.138767 3.085633 14 H 4.859336 3.104926 3.413751 2.138144 2.708274 15 O 2.055870 2.448150 2.699089 3.768963 4.091926 16 O 2.550149 2.805055 2.457664 4.184482 4.766021 17 H 3.116438 2.650675 2.213031 4.095374 4.816477 18 O 3.383327 1.449068 2.051484 2.330697 2.991510 19 O 3.968985 2.346399 2.372643 3.565033 4.331755 20 H 4.671701 2.829592 2.681144 3.809622 4.684825 11 12 13 14 15 11 C 0.000000 12 H 1.090809 0.000000 13 H 1.091217 1.772322 0.000000 14 H 1.096604 1.756385 1.759559 0.000000 15 O 5.014078 5.803129 5.047588 5.521210 0.000000 16 O 5.162334 5.954153 4.895439 5.776244 1.428251 17 H 4.904912 5.806033 4.553568 5.388485 1.846785 18 O 3.058602 4.091056 3.206001 3.083176 2.910708 19 O 4.134223 5.201324 3.939626 4.189204 2.849904 20 H 4.026656 5.110771 3.690926 3.946787 3.758253 16 17 18 19 20 16 O 0.000000 17 H 0.967947 0.000000 18 O 3.389180 2.887904 0.000000 19 O 2.918932 2.114864 1.442975 0.000000 20 H 3.641541 2.762226 1.862184 0.962360 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.047339 2.661655 0.779910 2 6 0 -0.763407 1.940398 0.865068 3 1 0 -0.686282 1.428859 1.822755 4 1 0 -1.705315 2.484257 0.829262 5 6 0 -0.717092 0.940804 -0.273760 6 1 0 -0.687224 1.455018 -1.240715 7 6 0 0.482189 -0.006863 -0.227911 8 1 0 0.404565 -0.721092 -1.050725 9 6 0 1.789467 0.684792 -0.290561 10 1 0 1.864181 1.711403 0.039810 11 6 0 3.035072 -0.063211 -0.578933 12 1 0 3.768445 0.567601 -1.083021 13 1 0 2.842590 -0.939076 -1.200676 14 1 0 3.505620 -0.421079 0.344678 15 8 0 -1.951741 0.247516 -0.159263 16 8 0 -2.047071 -0.702229 -1.221712 17 1 0 -1.659998 -1.468891 -0.775255 18 8 0 0.513744 -0.780434 0.996993 19 8 0 -0.379444 -1.904246 0.850567 20 1 0 0.264805 -2.619031 0.837879 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0385389 1.1958118 0.9830094 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 509.8968257594 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 = 509.8852868584 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.78D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-15-p171.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999971 -0.002952 -0.002261 -0.006708 Ang= -0.88 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7552 S= 0.5026 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) = -497.834715347 A.U. after 14 cycles NFock= 14 Conv=0.70D-08 -V/T= 2.0057 = 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 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 -0.000310662 0.000085491 0.000427706 2 6 0.000842137 0.000919566 0.000033323 3 1 -0.000024189 0.000197627 0.000050897 4 1 0.000092846 0.000069201 0.000110746 5 6 -0.003211791 0.000703387 0.001598682 6 1 0.000130223 0.000065238 -0.000270948 7 6 0.002126512 0.000359599 0.004510415 8 1 0.000917765 -0.000014770 -0.000464957 9 6 0.000913953 0.001136968 -0.001374785 10 1 0.000003036 -0.000058017 -0.000439953 11 6 0.000296128 0.000136804 0.000017673 12 1 0.000189439 -0.000251064 0.000082401 13 1 0.000088453 -0.000029772 -0.000053905 14 1 0.000110514 -0.000133339 0.000011978 15 8 0.001052005 -0.001460607 -0.005549254 16 8 0.001097031 0.001490100 0.005562857 17 1 -0.002583961 -0.002154850 -0.001322574 18 8 -0.005455537 -0.002911361 -0.003638869 19 8 0.005531525 0.003284327 0.000670984 20 1 -0.001805427 -0.001434528 0.000037583 ------------------------------------------------------------------- Cartesian Forces: Max 0.005562857 RMS 0.001940796 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008549960 RMS 0.001489249 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= -1.78D-03 DEPred=-2.18D-03 R= 8.14D-01 TightC=F SS= 1.41D+00 RLast= 2.05D-01 DXNew= 5.0454D-01 6.1612D-01 Trust test= 8.14D-01 RLast= 2.05D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00364 0.00398 0.00779 0.00871 Eigenvalues --- 0.00876 0.00887 0.00929 0.01310 0.04057 Eigenvalues --- 0.04654 0.04816 0.05259 0.05606 0.05776 Eigenvalues --- 0.07161 0.07292 0.07622 0.08434 0.15291 Eigenvalues --- 0.15773 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16174 0.16699 0.17963 Eigenvalues --- 0.19558 0.19702 0.21877 0.23107 0.25042 Eigenvalues --- 0.28606 0.29961 0.32080 0.33293 0.33366 Eigenvalues --- 0.33591 0.33965 0.33980 0.34022 0.34290 Eigenvalues --- 0.34310 0.34349 0.35157 0.35571 0.36476 Eigenvalues --- 0.37541 0.41421 0.51497 0.52380 RFO step: Lambda=-2.67196398D-03 EMin= 2.36663626D-03 Quartic linear search produced a step of -0.14114. Iteration 1 RMS(Cart)= 0.07763262 RMS(Int)= 0.01982790 Iteration 2 RMS(Cart)= 0.03377863 RMS(Int)= 0.00316186 Iteration 3 RMS(Cart)= 0.00292678 RMS(Int)= 0.00002007 Iteration 4 RMS(Cart)= 0.00001098 RMS(Int)= 0.00001893 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001893 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05692 -0.00021 0.00160 -0.01031 -0.00871 2.04820 R2 2.05693 -0.00005 0.00146 -0.00906 -0.00760 2.04933 R3 2.05647 -0.00005 0.00165 -0.01020 -0.00855 2.04791 R4 2.86483 0.00130 0.00315 -0.01542 -0.01227 2.85256 R5 2.07036 0.00028 0.00139 -0.00779 -0.00640 2.06396 R6 2.88977 0.00218 0.00345 -0.01435 -0.01090 2.87887 R7 2.68455 0.00128 0.00336 -0.01778 -0.01442 2.67013 R8 2.06419 0.00029 0.00120 -0.00658 -0.00538 2.05881 R9 2.79736 0.00186 0.00278 -0.01214 -0.00935 2.78801 R10 2.73834 -0.00196 0.00350 -0.02610 -0.02260 2.71574 R11 2.04288 -0.00019 0.00139 -0.00896 -0.00757 2.03530 R12 2.79922 0.00071 0.00277 -0.01510 -0.01233 2.78689 R13 2.06133 -0.00005 0.00175 -0.01083 -0.00909 2.05224 R14 2.06210 0.00004 0.00162 -0.00981 -0.00819 2.05391 R15 2.07228 0.00010 0.00179 -0.01067 -0.00889 2.06340 R16 2.69900 -0.00257 0.00633 -0.04467 -0.03834 2.66066 R17 1.82915 0.00008 0.00303 -0.01840 -0.01537 1.81378 R18 2.72683 -0.00384 0.00743 -0.05490 -0.04747 2.67936 R19 1.81860 -0.00011 0.00318 -0.01966 -0.01648 1.80212 A1 1.90442 -0.00037 -0.00032 0.00031 0.00000 1.90442 A2 1.88700 -0.00033 -0.00056 0.00174 0.00118 1.88818 A3 1.93412 0.00065 0.00044 0.00114 0.00159 1.93571 A4 1.90196 -0.00017 -0.00058 0.00208 0.00150 1.90346 A5 1.92720 0.00013 0.00069 -0.00357 -0.00288 1.92432 A6 1.90842 0.00006 0.00028 -0.00156 -0.00128 1.90714 A7 1.93303 0.00023 -0.00022 -0.00255 -0.00284 1.93019 A8 1.99331 -0.00019 0.00149 -0.00921 -0.00776 1.98555 A9 1.80769 -0.00076 -0.00079 0.00477 0.00400 1.81170 A10 1.87124 -0.00070 -0.00018 -0.00670 -0.00694 1.86430 A11 1.90063 -0.00009 -0.00067 0.00434 0.00370 1.90432 A12 1.95708 0.00155 0.00026 0.01034 0.01063 1.96770 A13 1.90381 0.00054 -0.00031 -0.00001 -0.00036 1.90345 A14 1.98424 -0.00012 0.00156 -0.00560 -0.00410 1.98014 A15 1.95331 -0.00062 -0.00008 0.00284 0.00274 1.95604 A16 1.91388 -0.00095 -0.00029 -0.00906 -0.00935 1.90452 A17 1.86422 -0.00073 -0.00113 -0.00289 -0.00399 1.86023 A18 1.84001 0.00183 0.00009 0.01487 0.01497 1.85499 A19 2.08497 0.00013 -0.00029 0.00243 0.00213 2.08710 A20 2.11170 -0.00009 0.00110 -0.00709 -0.00599 2.10571 A21 2.07250 -0.00004 -0.00075 0.00428 0.00353 2.07603 A22 1.94260 0.00042 0.00018 0.00133 0.00151 1.94411 A23 1.94755 0.00001 0.00055 -0.00335 -0.00281 1.94475 A24 1.94084 0.00009 0.00081 -0.00455 -0.00374 1.93709 A25 1.89595 -0.00020 -0.00059 0.00269 0.00210 1.89805 A26 1.86445 -0.00023 -0.00063 0.00270 0.00208 1.86653 A27 1.86883 -0.00012 -0.00042 0.00157 0.00114 1.86997 A28 1.89925 0.00855 0.00178 0.01902 0.02080 1.92005 A29 1.72834 0.00482 0.00052 0.02298 0.02350 1.75184 A30 1.89284 0.00106 0.00109 -0.00293 -0.00184 1.89100 A31 1.73698 0.00417 0.00082 0.01768 0.01849 1.75547 D1 -0.92463 0.00015 -0.00037 0.00522 0.00485 -0.91978 D2 1.18995 -0.00072 0.00030 -0.01205 -0.01174 1.17821 D3 -2.95973 0.00057 0.00093 -0.00125 -0.00033 -2.96005 D4 -3.03687 0.00009 -0.00072 0.00645 0.00572 -3.03115 D5 -0.92230 -0.00078 -0.00005 -0.01082 -0.01086 -0.93317 D6 1.21121 0.00051 0.00058 -0.00002 0.00055 1.21176 D7 1.15375 0.00018 -0.00061 0.00708 0.00646 1.16021 D8 -3.01486 -0.00069 0.00006 -0.01020 -0.01012 -3.02499 D9 -0.88135 0.00060 0.00069 0.00060 0.00129 -0.88006 D10 3.08932 0.00051 0.00224 0.06771 0.06993 -3.12394 D11 -1.05210 -0.00041 0.00272 0.05212 0.05482 -0.99729 D12 1.03031 0.00143 0.00389 0.06958 0.07344 1.10374 D13 -1.04543 0.00016 0.00282 0.05339 0.05624 -0.98919 D14 1.09633 -0.00076 0.00330 0.03780 0.04113 1.13746 D15 -3.10444 0.00109 0.00447 0.05526 0.05974 -3.04470 D16 1.03981 0.00051 0.00204 0.06048 0.06252 1.10233 D17 -3.10161 -0.00041 0.00252 0.04488 0.04741 -3.05421 D18 -1.01920 0.00144 0.00369 0.06234 0.06603 -0.95318 D19 3.10584 0.00080 0.00247 0.03568 0.03812 -3.13923 D20 1.04806 0.00097 0.00342 0.03418 0.03762 1.08568 D21 -1.01989 0.00095 0.00391 0.03337 0.03729 -0.98260 D22 0.43602 0.00000 0.00127 -0.01293 -0.01168 0.42434 D23 -2.88696 -0.00002 0.00156 -0.01493 -0.01339 -2.90035 D24 2.57224 -0.00010 0.00174 -0.02362 -0.02185 2.55039 D25 -0.75074 -0.00011 0.00203 -0.02562 -0.02356 -0.77430 D26 -1.70982 -0.00043 0.00034 -0.02348 -0.02316 -1.73299 D27 1.25038 -0.00045 0.00063 -0.02548 -0.02487 1.22551 D28 1.42944 -0.00019 -0.00250 0.01347 0.01093 1.44037 D29 -0.65304 -0.00004 -0.00136 0.01368 0.01232 -0.64072 D30 -2.68826 0.00051 -0.00056 0.01827 0.01774 -2.67051 D31 2.63005 0.00006 -0.00056 0.00753 0.00697 2.63702 D32 0.50885 0.00001 -0.00031 0.00549 0.00518 0.51403 D33 -1.57655 0.00010 -0.00070 0.00881 0.00811 -1.56844 D34 -0.69166 0.00006 -0.00022 0.00536 0.00514 -0.68652 D35 -2.81286 0.00001 0.00003 0.00332 0.00335 -2.80951 D36 1.38492 0.00010 -0.00036 0.00664 0.00628 1.39120 D37 1.59814 0.00447 0.01718 0.36116 0.37834 1.97649 D38 1.95146 0.00046 0.01351 -0.00225 0.01126 1.96272 Item Value Threshold Converged? Maximum Force 0.008550 0.000450 NO RMS Force 0.001489 0.000300 NO Maximum Displacement 0.674382 0.001800 NO RMS Displacement 0.100610 0.001200 NO Predicted change in Energy=-1.664310D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.118036 2.668685 0.701777 2 6 0 -0.702125 1.969037 0.813972 3 1 0 -0.623562 1.481640 1.779541 4 1 0 -1.630403 2.526795 0.773572 5 6 0 -0.689370 0.942151 -0.292355 6 1 0 -0.655442 1.430032 -1.268941 7 6 0 0.499146 -0.009057 -0.233349 8 1 0 0.442162 -0.702075 -1.072059 9 6 0 1.803916 0.678958 -0.262731 10 1 0 1.873392 1.701495 0.068325 11 6 0 3.045645 -0.074704 -0.517709 12 1 0 3.795858 0.548106 -0.995920 13 1 0 2.861313 -0.943225 -1.144613 14 1 0 3.481260 -0.437908 0.415336 15 8 0 -1.928264 0.277806 -0.149954 16 8 0 -2.052884 -0.724718 -1.130652 17 1 0 -2.035254 -1.509669 -0.578584 18 8 0 0.492093 -0.808731 0.960701 19 8 0 -0.373749 -1.912256 0.753670 20 1 0 0.254375 -2.629810 0.752212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.083863 0.000000 3 H 1.766527 1.084459 0.000000 4 H 1.755655 1.083710 1.765801 0.000000 5 C 2.149679 1.509508 2.141993 2.129047 0.000000 6 H 2.452806 2.152030 3.049086 2.515014 1.092200 7 C 2.861819 2.540234 2.744882 3.461129 1.523433 8 H 3.822770 3.464295 3.746465 4.257638 2.142844 9 C 2.780554 3.017256 3.272281 4.035217 2.507314 10 H 2.101902 2.694598 3.035025 3.668116 2.697118 11 C 4.193355 4.471692 4.600288 5.504600 3.877514 12 H 4.572243 5.052386 5.301504 6.040747 4.557143 13 H 4.897001 5.001541 5.155095 5.991326 4.109542 14 H 4.587400 4.842830 4.732365 5.920041 4.449667 15 O 3.260228 2.300615 2.621910 2.449403 1.412972 16 O 4.425593 3.586422 3.921760 3.791688 2.310923 17 H 4.871819 3.977164 4.062211 4.276128 2.811539 18 O 3.507047 3.027157 2.676002 3.957998 2.455930 19 O 4.607555 3.895626 3.554343 4.613540 3.056374 20 H 5.300489 4.697670 4.327841 5.490303 3.839359 6 7 8 9 10 6 H 0.000000 7 C 2.115775 0.000000 8 H 2.406113 1.089474 0.000000 9 C 2.761343 1.475349 2.101580 0.000000 10 H 2.873495 2.214848 3.020935 1.077037 0.000000 11 C 4.065295 2.563168 2.734780 1.474757 2.207373 12 H 4.546032 3.429324 3.579948 2.126622 2.481693 13 H 4.244452 2.698686 2.432223 2.127741 3.072744 14 H 4.841311 3.081835 3.393853 2.126181 2.698648 15 O 2.049350 2.445723 2.725686 3.755371 4.065356 16 O 2.571948 2.798246 2.495837 4.195057 4.768616 17 H 3.319987 2.965502 2.652039 4.430471 5.099763 18 O 3.361578 1.437109 2.036168 2.330426 3.000926 19 O 3.916784 2.314804 2.337420 3.534075 4.310283 20 H 4.625489 2.810621 2.660712 3.791983 4.674305 11 12 13 14 15 11 C 0.000000 12 H 1.086001 0.000000 13 H 1.086884 1.766226 0.000000 14 H 1.091902 1.750097 1.753031 0.000000 15 O 4.999927 5.792607 5.041856 5.485867 0.000000 16 O 5.176216 5.987155 4.919073 5.753180 1.407961 17 H 5.279996 6.197619 4.961614 5.706879 1.841259 18 O 3.040579 4.072375 3.172324 3.061053 2.876151 19 O 4.084759 5.147822 3.874032 4.141167 2.833624 20 H 3.991548 5.069243 3.638494 3.915444 3.745937 16 17 18 19 20 16 O 0.000000 17 H 0.959811 0.000000 18 O 3.295106 3.041084 0.000000 19 O 2.789338 2.167389 1.417855 0.000000 20 H 3.535251 2.875437 1.848325 0.953638 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.153392 2.673111 0.685937 2 6 0 -0.676321 1.986543 0.808243 3 1 0 -0.597940 1.503609 1.776067 4 1 0 -1.596400 2.557962 0.771344 5 6 0 -0.687157 0.953204 -0.292079 6 1 0 -0.653138 1.434866 -1.271744 7 6 0 0.487357 -0.015422 -0.236159 8 1 0 0.413781 -0.712341 -1.070333 9 6 0 1.802050 0.652702 -0.279129 10 1 0 1.889306 1.675975 0.045381 11 6 0 3.030412 -0.121018 -0.538732 12 1 0 3.786328 0.487659 -1.026074 13 1 0 2.828439 -0.990277 -1.159145 14 1 0 3.467418 -0.485336 0.393227 15 8 0 -1.934792 0.308408 -0.136715 16 8 0 -2.081689 -0.697779 -1.110554 17 1 0 -2.071755 -1.479702 -0.554015 18 8 0 0.477140 -0.807984 0.962601 19 8 0 -0.406668 -1.899535 0.768407 20 1 0 0.210592 -2.626455 0.766586 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0918804 1.2239009 0.9761572 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 513.0562270550 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 = 513.0447584352 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-rs-avtz-16ooh-15-p171.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999912 0.003567 -0.002951 0.012459 Ang= 1.52 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) = -497.832814529 A.U. after 14 cycles NFock= 14 Conv=0.90D-08 -V/T= 2.0053 = 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 0.001305979 0.002101805 0.000026042 2 6 -0.000957305 0.001053943 0.000334723 3 1 0.000074056 -0.000904616 0.002825073 4 1 -0.002527990 0.001942418 0.000592051 5 6 0.000324963 -0.000770982 -0.000722767 6 1 -0.000167271 0.001603831 -0.002748126 7 6 0.001327889 -0.000570592 -0.001192648 8 1 -0.001098429 -0.001672470 -0.001849521 9 6 0.000641655 0.002128548 -0.000983745 10 1 0.000866392 0.002270789 0.000178943 11 6 0.000570278 0.000089847 0.000042327 12 1 0.002584818 0.001396333 -0.001303364 13 1 -0.000026752 -0.002458736 -0.001735154 14 1 0.001790251 -0.001418154 0.002460719 15 8 -0.002725576 0.004859744 0.006904950 16 8 -0.005114859 -0.000375355 -0.010830829 17 1 0.004143076 -0.003456601 0.001719249 18 8 0.001996503 0.003995827 0.002690618 19 8 -0.007190311 -0.002425780 0.003799529 20 1 0.004182632 -0.007389802 -0.000208068 ------------------------------------------------------------------- Cartesian Forces: Max 0.010830829 RMS 0.002939666 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014756679 RMS 0.003328348 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= 1.90D-03 DEPred=-1.66D-03 R=-1.14D+00 Trust test=-1.14D+00 RLast= 4.38D-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 -0.72981. Iteration 1 RMS(Cart)= 0.05976259 RMS(Int)= 0.00974367 Iteration 2 RMS(Cart)= 0.01647438 RMS(Int)= 0.00071729 Iteration 3 RMS(Cart)= 0.00070427 RMS(Int)= 0.00000381 Iteration 4 RMS(Cart)= 0.00000104 RMS(Int)= 0.00000376 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000376 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04820 0.00234 0.00636 0.00000 0.00636 2.05456 R2 2.04933 0.00293 0.00554 0.00000 0.00554 2.05487 R3 2.04791 0.00314 0.00624 0.00000 0.00624 2.05416 R4 2.85256 0.00564 0.00896 0.00000 0.00896 2.86151 R5 2.06396 0.00317 0.00467 0.00000 0.00467 2.06863 R6 2.87887 0.00826 0.00795 0.00000 0.00795 2.88682 R7 2.67013 0.00254 0.01053 0.00000 0.01053 2.68066 R8 2.05881 0.00255 0.00393 0.00000 0.00393 2.06274 R9 2.78801 0.00665 0.00683 0.00000 0.00683 2.79483 R10 2.71574 0.00846 0.01649 0.00000 0.01649 2.73224 R11 2.03530 0.00227 0.00553 0.00000 0.00553 2.04083 R12 2.78689 0.00545 0.00900 0.00000 0.00900 2.79589 R13 2.05224 0.00316 0.00663 0.00000 0.00663 2.05888 R14 2.05391 0.00297 0.00598 0.00000 0.00598 2.05989 R15 2.06340 0.00329 0.00648 0.00000 0.00648 2.06988 R16 2.66066 0.00916 0.02798 0.00000 0.02798 2.68864 R17 1.81378 0.00389 0.01122 0.00000 0.01122 1.82500 R18 2.67936 0.00895 0.03464 0.00000 0.03464 2.71400 R19 1.80212 0.00832 0.01203 0.00000 0.01203 1.81414 A1 1.90442 -0.00042 0.00000 0.00000 0.00000 1.90442 A2 1.88818 -0.00082 -0.00086 0.00000 -0.00086 1.88732 A3 1.93571 0.00069 -0.00116 0.00000 -0.00116 1.93455 A4 1.90346 -0.00071 -0.00109 0.00000 -0.00109 1.90237 A5 1.92432 0.00039 0.00210 0.00000 0.00210 1.92642 A6 1.90714 0.00082 0.00094 0.00000 0.00094 1.90808 A7 1.93019 -0.00059 0.00207 0.00000 0.00209 1.93228 A8 1.98555 0.00063 0.00567 0.00000 0.00568 1.99122 A9 1.81170 0.00027 -0.00292 0.00000 -0.00293 1.80877 A10 1.86430 0.00087 0.00507 0.00000 0.00508 1.86938 A11 1.90432 -0.00103 -0.00270 0.00000 -0.00270 1.90162 A12 1.96770 -0.00028 -0.00776 0.00000 -0.00776 1.95994 A13 1.90345 -0.00063 0.00026 0.00000 0.00027 1.90372 A14 1.98014 0.00119 0.00299 0.00000 0.00300 1.98314 A15 1.95604 0.00077 -0.00200 0.00000 -0.00200 1.95405 A16 1.90452 -0.00049 0.00683 0.00000 0.00683 1.91135 A17 1.86023 0.00113 0.00291 0.00000 0.00290 1.86314 A18 1.85499 -0.00200 -0.01093 0.00000 -0.01093 1.84406 A19 2.08710 0.00061 -0.00156 0.00000 -0.00156 2.08555 A20 2.10571 0.00037 0.00437 0.00000 0.00437 2.11008 A21 2.07603 -0.00097 -0.00258 0.00000 -0.00258 2.07345 A22 1.94411 0.00055 -0.00111 0.00000 -0.00111 1.94301 A23 1.94475 0.00039 0.00205 0.00000 0.00205 1.94680 A24 1.93709 0.00074 0.00273 0.00000 0.00273 1.93982 A25 1.89805 -0.00053 -0.00153 0.00000 -0.00153 1.89652 A26 1.86653 -0.00065 -0.00152 0.00000 -0.00152 1.86501 A27 1.86997 -0.00059 -0.00083 0.00000 -0.00083 1.86914 A28 1.92005 -0.00534 -0.01518 0.00000 -0.01518 1.90487 A29 1.75184 0.00036 -0.01715 0.00000 -0.01715 1.73469 A30 1.89100 0.01476 0.00134 0.00000 0.00134 1.89234 A31 1.75547 0.00312 -0.01350 0.00000 -0.01350 1.74197 D1 -0.91978 -0.00063 -0.00354 0.00000 -0.00354 -0.92332 D2 1.17821 0.00050 0.00857 0.00000 0.00857 1.18677 D3 -2.96005 0.00070 0.00024 0.00000 0.00024 -2.95982 D4 -3.03115 -0.00082 -0.00418 0.00000 -0.00418 -3.03533 D5 -0.93317 0.00031 0.00793 0.00000 0.00793 -0.92524 D6 1.21176 0.00052 -0.00040 0.00000 -0.00040 1.21136 D7 1.16021 -0.00070 -0.00472 0.00000 -0.00472 1.15550 D8 -3.02499 0.00043 0.00739 0.00000 0.00739 -3.01760 D9 -0.88006 0.00064 -0.00094 0.00000 -0.00094 -0.88100 D10 -3.12394 -0.00083 -0.05104 0.00000 -0.05103 3.10822 D11 -0.99729 -0.00111 -0.04001 0.00000 -0.04000 -1.03729 D12 1.10374 -0.00229 -0.05359 0.00000 -0.05359 1.05015 D13 -0.98919 -0.00056 -0.04105 0.00000 -0.04105 -1.03024 D14 1.13746 -0.00084 -0.03001 0.00000 -0.03002 1.10744 D15 -3.04470 -0.00202 -0.04360 0.00000 -0.04361 -3.08830 D16 1.10233 -0.00142 -0.04563 0.00000 -0.04563 1.05670 D17 -3.05421 -0.00170 -0.03460 0.00000 -0.03460 -3.08881 D18 -0.95318 -0.00289 -0.04819 0.00000 -0.04819 -1.00136 D19 -3.13923 -0.00433 -0.02782 0.00000 -0.02781 3.11615 D20 1.08568 -0.00330 -0.02746 0.00000 -0.02746 1.05822 D21 -0.98260 -0.00354 -0.02721 0.00000 -0.02722 -1.00981 D22 0.42434 0.00006 0.00852 0.00000 0.00853 0.43287 D23 -2.90035 0.00001 0.00977 0.00000 0.00977 -2.89058 D24 2.55039 -0.00029 0.01595 0.00000 0.01594 2.56633 D25 -0.77430 -0.00035 0.01719 0.00000 0.01719 -0.75711 D26 -1.73299 -0.00024 0.01691 0.00000 0.01691 -1.71608 D27 1.22551 -0.00030 0.01815 0.00000 0.01815 1.24366 D28 1.44037 0.00045 -0.00798 0.00000 -0.00797 1.43240 D29 -0.64072 0.00007 -0.00899 0.00000 -0.00899 -0.64971 D30 -2.67051 0.00104 -0.01295 0.00000 -0.01296 -2.68347 D31 2.63702 -0.00001 -0.00509 0.00000 -0.00509 2.63193 D32 0.51403 0.00002 -0.00378 0.00000 -0.00378 0.51025 D33 -1.56844 0.00002 -0.00592 0.00000 -0.00592 -1.57436 D34 -0.68652 0.00011 -0.00375 0.00000 -0.00375 -0.69027 D35 -2.80951 0.00013 -0.00245 0.00000 -0.00245 -2.81196 D36 1.39120 0.00013 -0.00458 0.00000 -0.00458 1.38662 D37 1.97649 -0.00733 -0.27612 0.00000 -0.27612 1.70037 D38 1.96272 0.00011 -0.00822 0.00000 -0.00822 1.95451 Item Value Threshold Converged? Maximum Force 0.014757 0.000450 NO RMS Force 0.003328 0.000300 NO Maximum Displacement 0.495504 0.001800 NO RMS Displacement 0.072935 0.001200 NO Predicted change in Energy=-5.483709D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.092254 2.672673 0.744103 2 6 0 -0.728861 1.966478 0.839612 3 1 0 -0.659145 1.467533 1.803259 4 1 0 -1.661163 2.523731 0.796294 5 6 0 -0.699428 0.950960 -0.283243 6 1 0 -0.660615 1.450789 -1.256367 7 6 0 0.486696 -0.009917 -0.223966 8 1 0 0.409147 -0.723516 -1.046312 9 6 0 1.800765 0.666475 -0.279130 10 1 0 1.884111 1.693482 0.044334 11 6 0 3.038088 -0.098178 -0.549898 12 1 0 3.783979 0.519068 -1.049583 13 1 0 2.840087 -0.974419 -1.167311 14 1 0 3.493053 -0.455763 0.380100 15 8 0 -1.942791 0.279408 -0.159439 16 8 0 -2.053545 -0.691588 -1.193446 17 1 0 -1.773044 -1.475529 -0.704134 18 8 0 0.496349 -0.782155 0.998328 19 8 0 -0.401069 -1.892333 0.840908 20 1 0 0.231276 -2.614648 0.838128 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.087227 0.000000 3 H 1.771659 1.087392 0.000000 4 H 1.760506 1.087012 1.770190 0.000000 5 C 2.155573 1.514247 2.149874 2.136339 0.000000 6 H 2.462050 2.159564 3.059672 2.523038 1.094672 7 C 2.879068 2.552433 2.757798 3.474709 1.527641 8 H 3.852286 3.476756 3.749933 4.269191 2.148274 9 C 2.826809 3.056239 3.321023 4.073191 2.516329 10 H 2.158528 2.744925 3.100487 3.718028 2.708010 11 C 4.246174 4.514803 4.653851 5.547036 3.891121 12 H 4.635101 5.101938 5.364667 6.088967 4.568889 13 H 4.950290 5.041230 5.199234 6.029432 4.125145 14 H 4.635197 4.889065 4.792202 5.967960 4.471665 15 O 3.268870 2.306064 2.628986 2.455549 1.418542 16 O 4.435854 3.599087 3.947961 3.801487 2.315182 17 H 4.773292 3.914190 4.023606 4.272924 2.686568 18 O 3.487658 3.013521 2.654086 3.952791 2.464952 19 O 4.592605 3.872708 3.504486 4.592542 3.071977 20 H 5.289984 4.680660 4.288185 5.475948 3.851913 6 7 8 9 10 6 H 0.000000 7 C 2.125049 0.000000 8 H 2.432306 1.091553 0.000000 9 C 2.761979 1.478961 2.111218 0.000000 10 H 2.868161 2.219532 3.034288 1.079962 0.000000 11 C 4.071707 2.573640 2.747508 1.479520 2.212424 12 H 4.545908 3.439992 3.596320 2.132713 2.487047 13 H 4.259633 2.712676 2.446847 2.135788 3.082153 14 H 4.854474 3.098686 3.408345 2.134911 2.705677 15 O 2.054108 2.447505 2.706292 3.765416 4.084888 16 O 2.556167 2.803104 2.467290 4.187602 4.767158 17 H 3.178961 2.735874 2.333360 4.188188 4.896695 18 O 3.377609 1.445837 2.047338 2.330650 2.994122 19 O 3.955045 2.337856 2.363087 3.556692 4.326043 20 H 4.659415 2.824518 2.675655 3.804909 4.682089 11 12 13 14 15 11 C 0.000000 12 H 1.089510 0.000000 13 H 1.090046 1.770676 0.000000 14 H 1.095334 1.754687 1.757797 0.000000 15 O 5.010408 5.800491 5.046168 5.511804 0.000000 16 O 5.166335 5.963478 4.901868 5.770304 1.422769 17 H 5.006783 5.914242 4.663327 5.472410 1.845349 18 O 3.053729 4.086029 3.196883 3.077170 2.901162 19 O 4.120817 5.186852 3.921811 4.176154 2.845006 20 H 4.017142 5.099542 3.676687 3.938244 3.754632 16 17 18 19 20 16 O 0.000000 17 H 0.965748 0.000000 18 O 3.363633 2.920495 0.000000 19 O 2.882891 2.107889 1.436188 0.000000 20 H 3.611904 2.773709 1.858483 0.960003 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.076881 2.666005 0.753398 2 6 0 -0.739355 1.954194 0.849044 3 1 0 -0.662062 1.450767 1.809778 4 1 0 -1.675312 2.505805 0.812886 5 6 0 -0.708781 0.944645 -0.279150 6 1 0 -0.677598 1.449685 -1.249854 7 6 0 0.483584 -0.009066 -0.230279 8 1 0 0.406687 -0.718916 -1.055924 9 6 0 1.793133 0.675826 -0.288002 10 1 0 1.871559 1.701665 0.040361 11 6 0 3.033941 -0.079657 -0.568393 12 1 0 3.773639 0.544805 -1.068318 13 1 0 2.838560 -0.953948 -1.189394 14 1 0 3.495433 -0.439140 0.357649 15 8 0 -1.947338 0.264685 -0.153089 16 8 0 -2.056812 -0.701677 -1.191563 17 1 0 -1.769156 -1.486340 -0.707591 18 8 0 0.503722 -0.787478 0.987963 19 8 0 -0.387463 -1.902441 0.828957 20 1 0 0.249362 -2.620753 0.819547 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0527554 1.2036031 0.9810649 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 510.7566739938 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 = 510.7451281659 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.77D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Lowest energy guess from the checkpoint file: "23-hp-rs-avtz-16ooh-15-p171.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.001253 -0.000845 0.003449 Ang= 0.43 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999954 -0.002323 0.002095 -0.009019 Ang= -1.09 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7550 S= 0.5025 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) = -497.835093486 A.U. after 10 cycles NFock= 10 Conv=0.92D-08 -V/T= 2.0056 = 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 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 0.000107624 0.000641803 0.000345915 2 6 0.000371626 0.000952089 0.000088382 3 1 -0.000010458 -0.000101718 0.000799274 4 1 -0.000611705 0.000568925 0.000246793 5 6 -0.002122468 0.000301220 0.001002189 6 1 0.000063389 0.000469050 -0.000918794 7 6 0.001869538 0.000090583 0.002740483 8 1 0.000137573 -0.000461341 -0.000800964 9 6 0.000842542 0.001406979 -0.001215363 10 1 0.000268328 0.000570017 -0.000289549 11 6 0.000364584 0.000130607 0.000024360 12 1 0.000826890 0.000181761 -0.000303126 13 1 0.000044771 -0.000682222 -0.000499684 14 1 0.000577935 -0.000472637 0.000662815 15 8 0.000108795 -0.000094271 -0.002467830 16 8 -0.001128321 0.001009432 0.001663491 17 1 0.000077976 -0.002104479 -0.000726516 18 8 -0.003581811 -0.001184596 -0.002065765 19 8 0.002077262 0.001779931 0.001822201 20 1 -0.000284070 -0.003001132 -0.000108314 ------------------------------------------------------------------- Cartesian Forces: Max 0.003581811 RMS 0.001179088 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004945748 RMS 0.001165408 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 --- 0.00254 0.00366 0.00398 0.00867 0.00874 Eigenvalues --- 0.00880 0.00929 0.01111 0.03056 0.04249 Eigenvalues --- 0.04620 0.04814 0.05387 0.05608 0.05778 Eigenvalues --- 0.07164 0.07299 0.07592 0.08432 0.14324 Eigenvalues --- 0.15773 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16041 0.16076 0.17029 0.18025 Eigenvalues --- 0.19724 0.19816 0.21943 0.23282 0.28404 Eigenvalues --- 0.29756 0.30203 0.32118 0.33292 0.33361 Eigenvalues --- 0.33592 0.33978 0.33981 0.34021 0.34294 Eigenvalues --- 0.34327 0.34350 0.35213 0.35857 0.37366 Eigenvalues --- 0.37812 0.41151 0.51710 0.52901 RFO step: Lambda=-6.32774002D-04 EMin= 2.53594023D-03 Quartic linear search produced a step of 0.00862. Iteration 1 RMS(Cart)= 0.04962557 RMS(Int)= 0.00076822 Iteration 2 RMS(Cart)= 0.00103838 RMS(Int)= 0.00001568 Iteration 3 RMS(Cart)= 0.00000069 RMS(Int)= 0.00001568 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05456 0.00047 -0.00002 -0.00029 -0.00031 2.05425 R2 2.05487 0.00075 -0.00002 0.00072 0.00070 2.05558 R3 2.05416 0.00081 -0.00002 0.00070 0.00068 2.05484 R4 2.86151 0.00248 -0.00003 0.00565 0.00562 2.86714 R5 2.06863 0.00103 -0.00001 0.00178 0.00176 2.07039 R6 2.88682 0.00347 -0.00003 0.00971 0.00968 2.89651 R7 2.68066 0.00126 -0.00003 0.00016 0.00012 2.68078 R8 2.06274 0.00090 -0.00001 0.00152 0.00151 2.06425 R9 2.79483 0.00318 -0.00002 0.00731 0.00728 2.80212 R10 2.73224 0.00098 -0.00005 -0.00139 -0.00144 2.73080 R11 2.04083 0.00048 -0.00002 -0.00009 -0.00011 2.04073 R12 2.79589 0.00197 -0.00003 0.00338 0.00335 2.79924 R13 2.05888 0.00081 -0.00002 0.00062 0.00060 2.05948 R14 2.05989 0.00082 -0.00002 0.00082 0.00080 2.06069 R15 2.06988 0.00096 -0.00002 0.00112 0.00110 2.07098 R16 2.68864 0.00015 -0.00009 -0.00648 -0.00657 2.68208 R17 1.82500 0.00137 -0.00004 -0.00040 -0.00044 1.82456 R18 2.71400 -0.00037 -0.00011 -0.00953 -0.00964 2.70436 R19 1.81414 0.00207 -0.00004 0.00078 0.00074 1.81488 A1 1.90442 -0.00039 0.00000 -0.00156 -0.00157 1.90285 A2 1.88732 -0.00048 0.00000 -0.00261 -0.00261 1.88471 A3 1.93455 0.00069 0.00000 0.00468 0.00468 1.93923 A4 1.90237 -0.00032 0.00000 -0.00234 -0.00234 1.90003 A5 1.92642 0.00021 -0.00001 0.00068 0.00067 1.92709 A6 1.90808 0.00026 0.00000 0.00097 0.00097 1.90905 A7 1.93228 -0.00017 -0.00001 -0.00324 -0.00325 1.92904 A8 1.99122 0.00043 -0.00002 0.00241 0.00237 1.99359 A9 1.80877 -0.00013 0.00001 0.00251 0.00249 1.81126 A10 1.86938 -0.00020 -0.00002 -0.00340 -0.00341 1.86597 A11 1.90162 -0.00016 0.00001 -0.00395 -0.00393 1.89769 A12 1.95994 0.00022 0.00002 0.00549 0.00550 1.96545 A13 1.90372 0.00004 0.00000 -0.00388 -0.00389 1.89983 A14 1.98314 0.00046 -0.00001 0.00409 0.00401 1.98716 A15 1.95405 -0.00050 0.00001 0.00226 0.00219 1.95624 A16 1.91135 -0.00076 -0.00002 -0.01081 -0.01081 1.90054 A17 1.86314 -0.00017 -0.00001 -0.00417 -0.00415 1.85899 A18 1.84406 0.00089 0.00003 0.01205 0.01205 1.85611 A19 2.08555 0.00028 0.00000 0.00221 0.00221 2.08776 A20 2.11008 0.00005 -0.00001 -0.00091 -0.00093 2.10915 A21 2.07345 -0.00032 0.00001 -0.00123 -0.00122 2.07223 A22 1.94301 0.00045 0.00000 0.00305 0.00306 1.94606 A23 1.94680 0.00011 -0.00001 0.00007 0.00006 1.94686 A24 1.93982 0.00026 -0.00001 0.00081 0.00080 1.94063 A25 1.89652 -0.00029 0.00000 -0.00119 -0.00119 1.89533 A26 1.86501 -0.00035 0.00000 -0.00153 -0.00152 1.86349 A27 1.86914 -0.00024 0.00000 -0.00149 -0.00149 1.86765 A28 1.90487 0.00381 0.00005 0.01723 0.01728 1.92214 A29 1.73469 0.00321 0.00005 0.02270 0.02275 1.75744 A30 1.89234 0.00495 0.00000 0.01905 0.01905 1.91139 A31 1.74197 0.00397 0.00004 0.02642 0.02646 1.76843 D1 -0.92332 -0.00003 0.00001 0.00558 0.00559 -0.91773 D2 1.18677 -0.00011 -0.00003 0.00043 0.00040 1.18717 D3 -2.95982 0.00032 0.00000 0.01030 0.01031 -2.94951 D4 -3.03533 -0.00013 0.00001 0.00399 0.00401 -3.03132 D5 -0.92524 -0.00022 -0.00003 -0.00116 -0.00118 -0.92642 D6 1.21136 0.00021 0.00000 0.00872 0.00872 1.22008 D7 1.15550 -0.00003 0.00002 0.00585 0.00586 1.16136 D8 -3.01760 -0.00011 -0.00002 0.00070 0.00067 -3.01693 D9 -0.88100 0.00032 0.00000 0.01057 0.01058 -0.87042 D10 3.10822 0.00006 0.00016 -0.04197 -0.04180 3.06642 D11 -1.03729 -0.00058 0.00013 -0.05597 -0.05584 -1.09313 D12 1.05015 0.00054 0.00017 -0.03569 -0.03552 1.01464 D13 -1.03024 -0.00003 0.00013 -0.04701 -0.04688 -1.07712 D14 1.10744 -0.00067 0.00010 -0.06102 -0.06092 1.04652 D15 -3.08830 0.00046 0.00014 -0.04074 -0.04060 -3.12890 D16 1.05670 -0.00023 0.00015 -0.05084 -0.05070 1.00600 D17 -3.08881 -0.00087 0.00011 -0.06485 -0.06474 3.12964 D18 -1.00136 0.00026 0.00015 -0.04457 -0.04442 -1.04578 D19 3.11615 -0.00056 0.00009 -0.02369 -0.02361 3.09254 D20 1.05822 -0.00022 0.00009 -0.01945 -0.01936 1.03885 D21 -1.00981 0.00001 0.00009 -0.01602 -0.01592 -1.02574 D22 0.43287 -0.00002 -0.00003 -0.01414 -0.01415 0.41872 D23 -2.89058 -0.00004 -0.00003 -0.01382 -0.01383 -2.90441 D24 2.56633 -0.00021 -0.00005 -0.02433 -0.02436 2.54197 D25 -0.75711 -0.00023 -0.00005 -0.02401 -0.02405 -0.78116 D26 -1.71608 -0.00030 -0.00005 -0.02802 -0.02811 -1.74419 D27 1.24366 -0.00032 -0.00006 -0.02770 -0.02780 1.21587 D28 1.43240 -0.00034 0.00003 0.00444 0.00444 1.43685 D29 -0.64971 0.00001 0.00003 0.01052 0.01055 -0.63916 D30 -2.68347 0.00054 0.00004 0.01906 0.01913 -2.66434 D31 2.63193 0.00003 0.00002 0.00637 0.00639 2.63832 D32 0.51025 0.00001 0.00001 0.00571 0.00572 0.51597 D33 -1.57436 0.00007 0.00002 0.00700 0.00702 -1.56734 D34 -0.69027 0.00007 0.00001 0.00704 0.00706 -0.68322 D35 -2.81196 0.00005 0.00001 0.00638 0.00638 -2.80557 D36 1.38662 0.00011 0.00001 0.00767 0.00768 1.39430 D37 1.70037 0.00018 0.00088 0.04255 0.04343 1.74379 D38 1.95451 0.00026 0.00003 0.04409 0.04412 1.99862 Item Value Threshold Converged? Maximum Force 0.004946 0.000450 NO RMS Force 0.001165 0.000300 NO Maximum Displacement 0.190039 0.001800 NO RMS Displacement 0.049753 0.001200 NO Predicted change in Energy=-3.275431D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.064539 2.668845 0.801893 2 6 0 -0.752375 1.954545 0.866190 3 1 0 -0.698942 1.439922 1.823028 4 1 0 -1.687032 2.508001 0.816381 5 6 0 -0.696753 0.956585 -0.275278 6 1 0 -0.637445 1.476710 -1.237724 7 6 0 0.496083 -0.003971 -0.213293 8 1 0 0.408872 -0.727993 -1.026571 9 6 0 1.813787 0.669253 -0.309046 10 1 0 1.904542 1.707457 -0.026038 11 6 0 3.047588 -0.109322 -0.565536 12 1 0 3.793745 0.486281 -1.091112 13 1 0 2.841242 -1.004937 -1.152407 14 1 0 3.509589 -0.439624 0.371741 15 8 0 -1.943319 0.283978 -0.197044 16 8 0 -2.061954 -0.649932 -1.259180 17 1 0 -1.835465 -1.470062 -0.802768 18 8 0 0.516874 -0.765882 1.014429 19 8 0 -0.363820 -1.887637 0.895883 20 1 0 0.256387 -2.619667 0.938692 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.087063 0.000000 3 H 1.770839 1.087764 0.000000 4 H 1.759000 1.087372 1.769309 0.000000 5 C 2.161410 1.517223 2.153254 2.139921 0.000000 6 H 2.464550 2.160553 3.061591 2.526765 1.095605 7 C 2.891501 2.561195 2.767583 3.483708 1.532765 8 H 3.873029 3.482391 3.747975 4.273282 2.150500 9 C 2.879658 3.101346 3.384299 4.111364 2.527155 10 H 2.235028 2.813598 3.204489 3.774910 2.718945 11 C 4.299611 4.555118 4.705515 5.583610 3.903908 12 H 4.717418 5.162755 5.439290 6.145307 4.588174 13 H 5.002604 5.074185 5.231008 6.059878 4.139364 14 H 4.660041 4.913335 4.832252 5.990915 4.478989 15 O 3.273676 2.310759 2.639199 2.457436 1.418608 16 O 4.447952 3.607700 3.965513 3.797507 2.326529 17 H 4.828613 3.960611 4.080992 4.297518 2.731946 18 O 3.470898 3.005611 2.645300 3.951549 2.470451 19 O 4.577538 3.861893 3.470526 4.591170 3.093875 20 H 5.293758 4.684685 4.263210 5.484963 3.895096 6 7 8 9 10 6 H 0.000000 7 C 2.127618 0.000000 8 H 2.449506 1.092352 0.000000 9 C 2.742803 1.482816 2.107350 0.000000 10 H 2.825442 2.224366 3.028119 1.079906 0.000000 11 C 4.067776 2.577858 2.749205 1.481293 2.213209 12 H 4.542894 3.447534 3.596664 2.136665 2.488924 13 H 4.274004 2.717285 2.451317 2.137716 3.082725 14 H 4.843615 3.100529 3.413631 2.137480 2.710048 15 O 2.052055 2.456392 2.691654 3.778469 4.106284 16 O 2.559745 2.838080 2.482979 4.202900 4.776087 17 H 3.210592 2.816562 2.374406 4.258811 4.968661 18 O 3.381400 1.445076 2.044206 2.343754 3.020861 19 O 3.993241 2.349021 2.374375 3.568124 4.349724 20 H 4.723984 2.868168 2.732021 3.846990 4.729811 11 12 13 14 15 11 C 0.000000 12 H 1.089828 0.000000 13 H 1.090469 1.770523 0.000000 14 H 1.095916 1.754418 1.757638 0.000000 15 O 5.019922 5.809836 5.046389 5.530038 0.000000 16 O 5.184671 5.967281 4.917190 5.809150 1.419294 17 H 5.074653 5.966442 4.712768 5.568741 1.858815 18 O 3.054811 4.091345 3.186693 3.078285 2.936396 19 O 4.115319 5.183530 3.904750 4.168305 2.899175 20 H 4.044173 5.126394 3.696150 3.956936 3.815725 16 17 18 19 20 16 O 0.000000 17 H 0.965516 0.000000 18 O 3.439927 3.054763 0.000000 19 O 3.009961 2.285941 1.431086 0.000000 20 H 3.753025 2.954678 1.873528 0.960394 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.003280 2.644430 0.851772 2 6 0 -0.800566 1.907854 0.910922 3 1 0 -0.723068 1.376617 1.856972 4 1 0 -1.749803 2.437460 0.881840 5 6 0 -0.731769 0.933693 -0.250217 6 1 0 -0.696776 1.473493 -1.202973 7 6 0 0.486269 0.003739 -0.219618 8 1 0 0.408835 -0.706646 -1.045808 9 6 0 1.784862 0.712994 -0.316359 10 1 0 1.851737 1.747623 -0.014252 11 6 0 3.035553 -0.027913 -0.601063 12 1 0 3.760041 0.596988 -1.122925 13 1 0 2.846027 -0.917252 -1.202959 14 1 0 3.516442 -0.363838 0.324644 15 8 0 -1.959463 0.227255 -0.171738 16 8 0 -2.065632 -0.688976 -1.250462 17 1 0 -1.812797 -1.511457 -0.812489 18 8 0 0.540600 -0.780689 0.992803 19 8 0 -0.311885 -1.922683 0.861932 20 1 0 0.327595 -2.638881 0.883909 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0186712 1.1786743 0.9784137 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 508.3146235489 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 508.3031095750 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.82D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-15-p171.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999926 -0.006712 -0.002157 -0.009955 Ang= -1.40 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7551 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) = -497.835112192 A.U. after 13 cycles NFock= 13 Conv=0.56D-08 -V/T= 2.0057 = 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 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 0.000928716 0.000104877 -0.000222907 2 6 -0.000318661 -0.000636739 0.000013984 3 1 0.000038208 -0.000153181 0.000445420 4 1 -0.000535097 0.000335352 -0.000047054 5 6 0.000964208 0.000008294 -0.000961993 6 1 0.000209800 0.000245631 -0.000481888 7 6 -0.000686205 -0.001516231 0.000770040 8 1 -0.000566492 -0.000359619 -0.000860241 9 6 -0.000661192 0.000140454 0.000224228 10 1 -0.000258272 0.001026071 -0.000179811 11 6 -0.000038192 0.000022609 0.000331813 12 1 0.000362414 0.000332384 -0.000250143 13 1 -0.000071830 -0.000493819 -0.000335127 14 1 0.000242415 -0.000325001 0.000437698 15 8 -0.001063318 -0.000145223 0.001876761 16 8 0.001005089 0.000137691 -0.000735545 17 1 0.000531683 -0.000212940 0.000804403 18 8 0.000797401 -0.000130366 0.000904221 19 8 -0.002862484 0.002125012 -0.001664705 20 1 0.001981807 -0.000505257 -0.000069155 ------------------------------------------------------------------- Cartesian Forces: Max 0.002862484 RMS 0.000815990 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005362131 RMS 0.000937684 Search for a local minimum. Step number 5 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 3 2 4 5 DE= -1.87D-05 DEPred=-3.28D-04 R= 5.71D-02 Trust test= 5.71D-02 RLast= 1.85D-01 DXMaxT set to 1.26D-01 ITU= -1 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00338 0.00381 0.00411 0.00782 0.00877 Eigenvalues --- 0.00879 0.00929 0.01139 0.02953 0.04148 Eigenvalues --- 0.04624 0.04910 0.05509 0.05590 0.05767 Eigenvalues --- 0.07148 0.07282 0.07673 0.08457 0.14333 Eigenvalues --- 0.15778 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16013 0.16033 0.16086 0.17368 0.18183 Eigenvalues --- 0.19765 0.19888 0.21988 0.27490 0.28168 Eigenvalues --- 0.29635 0.29996 0.32893 0.33294 0.33402 Eigenvalues --- 0.33649 0.33980 0.34014 0.34166 0.34302 Eigenvalues --- 0.34347 0.34876 0.35776 0.35925 0.37647 Eigenvalues --- 0.40516 0.41779 0.51616 0.53454 RFO step: Lambda=-2.62789888D-04 EMin= 3.37706181D-03 Quartic linear search produced a step of -0.49935. Iteration 1 RMS(Cart)= 0.06283065 RMS(Int)= 0.00169179 Iteration 2 RMS(Cart)= 0.00188795 RMS(Int)= 0.00000849 Iteration 3 RMS(Cart)= 0.00000521 RMS(Int)= 0.00000784 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000784 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05425 0.00078 0.00015 0.00097 0.00112 2.05537 R2 2.05558 0.00047 -0.00035 0.00140 0.00105 2.05662 R3 2.05484 0.00063 -0.00034 0.00161 0.00127 2.05611 R4 2.86714 -0.00009 -0.00281 0.00465 0.00184 2.86898 R5 2.07039 0.00055 -0.00088 0.00236 0.00148 2.07187 R6 2.89651 -0.00159 -0.00483 0.00544 0.00061 2.89711 R7 2.68078 -0.00021 -0.00006 -0.00032 -0.00039 2.68039 R8 2.06425 0.00092 -0.00075 0.00260 0.00184 2.06609 R9 2.80212 -0.00007 -0.00364 0.00602 0.00238 2.80450 R10 2.73080 -0.00149 0.00072 -0.00212 -0.00140 2.72939 R11 2.04073 0.00092 0.00005 0.00127 0.00133 2.04205 R12 2.79924 0.00063 -0.00167 0.00385 0.00217 2.80141 R13 2.05948 0.00055 -0.00030 0.00145 0.00115 2.06062 R14 2.06069 0.00060 -0.00040 0.00165 0.00125 2.06194 R15 2.07098 0.00058 -0.00055 0.00189 0.00134 2.07233 R16 2.68208 -0.00013 0.00328 -0.00476 -0.00149 2.68059 R17 1.82456 0.00068 0.00022 0.00045 0.00067 1.82523 R18 2.70436 -0.00058 0.00481 -0.00746 -0.00265 2.70171 R19 1.81488 0.00166 -0.00037 0.00240 0.00203 1.81691 A1 1.90285 0.00010 0.00078 -0.00160 -0.00082 1.90203 A2 1.88471 0.00032 0.00130 -0.00109 0.00022 1.88493 A3 1.93923 -0.00070 -0.00234 0.00143 -0.00090 1.93833 A4 1.90003 -0.00004 0.00117 -0.00150 -0.00033 1.89970 A5 1.92709 0.00019 -0.00033 0.00101 0.00068 1.92776 A6 1.90905 0.00014 -0.00048 0.00163 0.00115 1.91019 A7 1.92904 -0.00017 0.00162 -0.00045 0.00117 1.93020 A8 1.99359 0.00052 -0.00118 0.00210 0.00092 1.99451 A9 1.81126 0.00054 -0.00125 0.00225 0.00101 1.81228 A10 1.86597 0.00000 0.00170 -0.00166 0.00004 1.86601 A11 1.89769 0.00078 0.00196 0.00151 0.00346 1.90115 A12 1.96545 -0.00164 -0.00275 -0.00364 -0.00638 1.95907 A13 1.89983 -0.00001 0.00194 -0.00480 -0.00286 1.89697 A14 1.98716 -0.00059 -0.00200 0.00233 0.00036 1.98752 A15 1.95624 -0.00079 -0.00109 -0.00117 -0.00223 1.95401 A16 1.90054 0.00049 0.00540 -0.00436 0.00103 1.90157 A17 1.85899 -0.00020 0.00207 -0.00405 -0.00201 1.85698 A18 1.85611 0.00116 -0.00602 0.01173 0.00573 1.86184 A19 2.08776 -0.00024 -0.00111 0.00124 0.00013 2.08789 A20 2.10915 -0.00004 0.00046 -0.00076 -0.00029 2.10886 A21 2.07223 0.00028 0.00061 -0.00031 0.00030 2.07254 A22 1.94606 -0.00007 -0.00153 0.00224 0.00072 1.94678 A23 1.94686 0.00002 -0.00003 0.00010 0.00007 1.94693 A24 1.94063 0.00014 -0.00040 0.00118 0.00078 1.94141 A25 1.89533 0.00000 0.00059 -0.00107 -0.00048 1.89486 A26 1.86349 0.00001 0.00076 -0.00112 -0.00036 1.86313 A27 1.86765 -0.00011 0.00074 -0.00158 -0.00084 1.86681 A28 1.92214 -0.00352 -0.00863 0.00461 -0.00402 1.91813 A29 1.75744 -0.00118 -0.01136 0.01316 0.00180 1.75924 A30 1.91139 -0.00536 -0.00951 0.00719 -0.00232 1.90907 A31 1.76843 -0.00212 -0.01321 0.01459 0.00137 1.76981 D1 -0.91773 0.00013 -0.00279 -0.00399 -0.00679 -0.92451 D2 1.18717 0.00037 -0.00020 -0.00502 -0.00522 1.18195 D3 -2.94951 -0.00099 -0.00515 -0.00675 -0.01190 -2.96141 D4 -3.03132 0.00034 -0.00200 -0.00361 -0.00561 -3.03693 D5 -0.92642 0.00058 0.00059 -0.00463 -0.00404 -0.93046 D6 1.22008 -0.00078 -0.00436 -0.00636 -0.01072 1.20936 D7 1.16136 0.00018 -0.00293 -0.00341 -0.00634 1.15502 D8 -3.01693 0.00042 -0.00034 -0.00444 -0.00477 -3.02170 D9 -0.87042 -0.00094 -0.00528 -0.00617 -0.01146 -0.88188 D10 3.06642 -0.00002 0.02087 0.04327 0.06414 3.13056 D11 -1.09313 0.00021 0.02788 0.03574 0.06362 -1.02951 D12 1.01464 0.00071 0.01773 0.05202 0.06975 1.08439 D13 -1.07712 0.00011 0.02341 0.04285 0.06626 -1.01087 D14 1.04652 0.00034 0.03042 0.03531 0.06573 1.11225 D15 -3.12890 0.00084 0.02027 0.05159 0.07186 -3.05704 D16 1.00600 0.00011 0.02532 0.04150 0.06682 1.07282 D17 3.12964 0.00034 0.03233 0.03397 0.06630 -3.08725 D18 -1.04578 0.00084 0.02218 0.05025 0.07243 -0.97335 D19 3.09254 0.00105 0.01179 0.00905 0.02084 3.11338 D20 1.03885 0.00061 0.00967 0.00773 0.01740 1.05625 D21 -1.02574 0.00110 0.00795 0.01103 0.01898 -1.00676 D22 0.41872 -0.00040 0.00706 -0.02053 -0.01347 0.40525 D23 -2.90441 -0.00036 0.00691 -0.01944 -0.01254 -2.91695 D24 2.54197 -0.00045 0.01217 -0.02831 -0.01615 2.52581 D25 -0.78116 -0.00041 0.01201 -0.02722 -0.01522 -0.79638 D26 -1.74419 0.00014 0.01404 -0.02912 -0.01506 -1.75926 D27 1.21587 0.00018 0.01388 -0.02803 -0.01413 1.20173 D28 1.43685 -0.00029 -0.00222 -0.01160 -0.01380 1.42305 D29 -0.63916 0.00030 -0.00527 -0.00255 -0.00782 -0.64699 D30 -2.66434 -0.00072 -0.00955 -0.00120 -0.01077 -2.67510 D31 2.63832 0.00003 -0.00319 0.00629 0.00310 2.64142 D32 0.51597 0.00006 -0.00286 0.00601 0.00315 0.51912 D33 -1.56734 0.00009 -0.00351 0.00714 0.00364 -1.56370 D34 -0.68322 0.00002 -0.00352 0.00753 0.00400 -0.67922 D35 -2.80557 0.00005 -0.00319 0.00724 0.00406 -2.80152 D36 1.39430 0.00008 -0.00384 0.00838 0.00454 1.39885 D37 1.74379 -0.00053 -0.02169 -0.08227 -0.10395 1.63984 D38 1.99862 -0.00045 -0.02203 -0.04057 -0.06260 1.93602 Item Value Threshold Converged? Maximum Force 0.005362 0.000450 NO RMS Force 0.000938 0.000300 NO Maximum Displacement 0.279289 0.001800 NO RMS Displacement 0.062428 0.001200 NO Predicted change in Energy=-2.222283D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.086969 2.690785 0.736421 2 6 0 -0.730961 1.981524 0.840999 3 1 0 -0.653453 1.492265 1.810047 4 1 0 -1.665304 2.537682 0.801828 5 6 0 -0.707571 0.953345 -0.275791 6 1 0 -0.678226 1.447302 -1.254160 7 6 0 0.487176 -0.005977 -0.224452 8 1 0 0.407621 -0.709496 -1.057576 9 6 0 1.805495 0.672355 -0.290624 10 1 0 1.888874 1.708025 0.006274 11 6 0 3.046110 -0.100703 -0.537392 12 1 0 3.801111 0.503852 -1.040915 13 1 0 2.851841 -0.988139 -1.141776 14 1 0 3.492865 -0.445537 0.402870 15 8 0 -1.946327 0.276054 -0.139298 16 8 0 -2.076224 -0.702797 -1.157700 17 1 0 -1.739487 -1.484573 -0.701256 18 8 0 0.490121 -0.800802 0.981509 19 8 0 -0.400533 -1.907777 0.822332 20 1 0 0.216046 -2.644841 0.790899 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.087656 0.000000 3 H 1.771255 1.088317 0.000000 4 H 1.760164 1.088046 1.770097 0.000000 5 C 2.162074 1.518196 2.155014 2.142111 0.000000 6 H 2.468641 2.162838 3.064637 2.527913 1.096386 7 C 2.890668 2.563045 2.772173 3.486635 1.533086 8 H 3.857868 3.484615 3.767876 4.277682 2.149390 9 C 2.842923 3.070521 3.336389 4.088929 2.528770 10 H 2.178484 2.763169 3.124672 3.735428 2.718572 11 C 4.262807 4.527902 4.662057 5.563453 3.907630 12 H 4.662237 5.124918 5.380342 6.116687 4.595179 13 H 4.970576 5.058336 5.210830 6.050919 4.145926 14 H 4.641972 4.891144 4.788233 5.972058 4.478964 15 O 3.275988 2.312299 2.636407 2.465696 1.418404 16 O 4.447864 3.606953 3.956020 3.809109 2.322450 17 H 4.778751 3.925494 4.043226 4.294566 2.681289 18 O 3.523319 3.041730 2.693026 3.977891 2.468258 19 O 4.625128 3.903356 3.549625 4.621923 3.079962 20 H 5.337464 4.722561 4.348602 5.513451 3.864949 6 7 8 9 10 6 H 0.000000 7 C 2.128492 0.000000 8 H 2.422702 1.093327 0.000000 9 C 2.774493 1.484075 2.109924 0.000000 10 H 2.871702 2.226162 3.028249 1.080608 0.000000 11 C 4.096432 2.579738 2.757326 1.482444 2.215009 12 H 4.582578 3.450899 3.603923 2.138648 2.490640 13 H 4.290149 2.719884 2.461492 2.139285 3.084579 14 H 4.870994 3.101760 3.423640 2.139587 2.714389 15 O 2.054951 2.451271 2.712124 3.775728 4.096401 16 O 2.566442 2.815586 2.485871 4.208397 4.784234 17 H 3.166681 2.715072 2.310364 4.169875 4.884494 18 O 3.378938 1.444333 2.042794 2.349195 3.033448 19 O 3.955438 2.345342 2.371296 3.572438 4.356760 20 H 4.661290 2.840432 2.683117 3.834035 4.728787 11 12 13 14 15 11 C 0.000000 12 H 1.090435 0.000000 13 H 1.091130 1.771249 0.000000 14 H 1.096628 1.755241 1.758198 0.000000 15 O 5.022435 5.822186 5.062170 5.513570 0.000000 16 O 5.194767 6.001058 4.936344 5.789327 1.418508 17 H 4.984364 5.896391 4.639052 5.447587 1.859674 18 O 3.054550 4.093284 3.181376 3.078556 2.890001 19 O 4.122343 5.190516 3.909142 4.180029 2.843120 20 H 4.030664 5.111017 3.664329 3.965482 3.751367 16 17 18 19 20 16 O 0.000000 17 H 0.965871 0.000000 18 O 3.342446 2.875829 0.000000 19 O 2.860148 2.072009 1.429684 0.000000 20 H 3.580932 2.719717 1.874014 0.961468 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.075645 2.690544 0.730614 2 6 0 -0.739039 1.977549 0.835133 3 1 0 -0.659120 1.488346 1.804013 4 1 0 -1.675902 2.529477 0.796320 5 6 0 -0.711211 0.949833 -0.281982 6 1 0 -0.684300 1.444223 -1.260204 7 6 0 0.487884 -0.004076 -0.231179 8 1 0 0.411354 -0.707690 -1.064506 9 6 0 1.803101 0.680247 -0.297400 10 1 0 1.881842 1.716192 -0.000197 11 6 0 3.047159 -0.087101 -0.544655 12 1 0 3.799310 0.521027 -1.048140 13 1 0 2.856796 -0.975221 -1.149277 14 1 0 3.495661 -0.430198 0.395410 15 8 0 -1.946855 0.266890 -0.145454 16 8 0 -2.072515 -0.712223 -1.164136 17 1 0 -1.732146 -1.492606 -0.708002 18 8 0 0.494675 -0.799254 0.974534 19 8 0 -0.390983 -1.910207 0.815189 20 1 0 0.228926 -2.644458 0.783404 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0501996 1.2034831 0.9708273 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 510.0279284920 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 = 510.0163912872 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.84D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-15-p171.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999906 0.008166 0.002540 0.010707 Ang= 1.57 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) = -497.835248722 A.U. after 13 cycles NFock= 13 Conv=0.83D-08 -V/T= 2.0057 = 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 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 0.000185431 0.000096359 -0.000149016 2 6 -0.000170967 -0.000554443 -0.000191449 3 1 -0.000018141 -0.000154309 0.000233458 4 1 -0.000187305 -0.000035347 -0.000010896 5 6 0.000151208 0.000697051 -0.000094071 6 1 0.000121723 0.000115962 -0.000002321 7 6 0.000005482 -0.000261713 -0.000613222 8 1 0.000043469 0.000043410 -0.000660799 9 6 -0.000387838 -0.000687204 0.000566029 10 1 -0.000159279 0.000166944 -0.000413723 11 6 -0.000146656 -0.000009504 0.000273010 12 1 -0.000008222 0.000168672 -0.000048367 13 1 -0.000026162 -0.000157556 -0.000146679 14 1 -0.000063862 -0.000117014 0.000092298 15 8 -0.000116195 -0.000490669 0.001015061 16 8 -0.000605082 0.001603257 -0.002898211 17 1 0.000085690 -0.000872225 0.002052326 18 8 0.001357902 0.000337784 0.001370344 19 8 -0.001232885 0.000226699 -0.000519889 20 1 0.001171688 -0.000116153 0.000146116 ------------------------------------------------------------------- Cartesian Forces: Max 0.002898211 RMS 0.000683606 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002228980 RMS 0.000535640 Search for a local minimum. Step number 6 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 DE= -1.37D-04 DEPred=-2.22D-04 R= 6.14D-01 TightC=F SS= 1.41D+00 RLast= 2.44D-01 DXNew= 2.1213D-01 7.3054D-01 Trust test= 6.14D-01 RLast= 2.44D-01 DXMaxT set to 2.12D-01 ITU= 1 -1 0 -1 1 0 Eigenvalues --- 0.00355 0.00384 0.00414 0.00657 0.00877 Eigenvalues --- 0.00921 0.00930 0.01594 0.03128 0.04221 Eigenvalues --- 0.04518 0.04942 0.05584 0.05744 0.05775 Eigenvalues --- 0.07144 0.07271 0.07729 0.08626 0.15743 Eigenvalues --- 0.15830 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16010 0.16069 0.17059 0.17914 0.18787 Eigenvalues --- 0.19827 0.20389 0.22273 0.26013 0.27974 Eigenvalues --- 0.29621 0.29856 0.33258 0.33293 0.33405 Eigenvalues --- 0.33643 0.33982 0.34020 0.34175 0.34303 Eigenvalues --- 0.34360 0.34755 0.35515 0.36406 0.37538 Eigenvalues --- 0.40648 0.42594 0.52235 0.53336 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-6.12386884D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.60818 0.39182 Iteration 1 RMS(Cart)= 0.02514967 RMS(Int)= 0.00045138 Iteration 2 RMS(Cart)= 0.00046054 RMS(Int)= 0.00000099 Iteration 3 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000095 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05537 0.00022 -0.00044 0.00106 0.00062 2.05599 R2 2.05662 0.00027 -0.00041 0.00097 0.00056 2.05719 R3 2.05611 0.00014 -0.00050 0.00099 0.00049 2.05660 R4 2.86898 -0.00052 -0.00072 0.00009 -0.00063 2.86835 R5 2.07187 0.00006 -0.00058 0.00094 0.00036 2.07223 R6 2.89711 0.00069 -0.00024 0.00057 0.00034 2.89745 R7 2.68039 0.00046 0.00015 0.00025 0.00040 2.68079 R8 2.06609 0.00047 -0.00072 0.00168 0.00096 2.06705 R9 2.80450 -0.00101 -0.00093 -0.00018 -0.00111 2.80339 R10 2.72939 0.00059 0.00055 -0.00026 0.00029 2.72969 R11 2.04205 0.00003 -0.00052 0.00097 0.00045 2.04250 R12 2.80141 -0.00017 -0.00085 0.00102 0.00016 2.80158 R13 2.06062 0.00011 -0.00045 0.00087 0.00042 2.06105 R14 2.06194 0.00021 -0.00049 0.00104 0.00055 2.06249 R15 2.07233 0.00009 -0.00053 0.00094 0.00042 2.07274 R16 2.68059 0.00015 0.00058 -0.00019 0.00039 2.68099 R17 1.82523 0.00171 -0.00026 0.00177 0.00151 1.82674 R18 2.70171 -0.00001 0.00104 -0.00096 0.00008 2.70179 R19 1.81691 0.00084 -0.00080 0.00197 0.00118 1.81809 A1 1.90203 0.00011 0.00032 -0.00009 0.00023 1.90226 A2 1.88493 0.00013 -0.00009 0.00071 0.00062 1.88555 A3 1.93833 -0.00016 0.00035 -0.00137 -0.00102 1.93731 A4 1.89970 0.00002 0.00013 -0.00008 0.00005 1.89975 A5 1.92776 0.00000 -0.00027 0.00042 0.00015 1.92792 A6 1.91019 -0.00009 -0.00045 0.00044 -0.00001 1.91019 A7 1.93020 0.00036 -0.00046 0.00083 0.00037 1.93058 A8 1.99451 -0.00058 -0.00036 -0.00075 -0.00111 1.99340 A9 1.81228 -0.00065 -0.00040 -0.00088 -0.00127 1.81101 A10 1.86601 -0.00012 -0.00001 -0.00002 -0.00004 1.86597 A11 1.90115 -0.00026 -0.00136 0.00195 0.00060 1.90175 A12 1.95907 0.00128 0.00250 -0.00097 0.00153 1.96060 A13 1.89697 0.00009 0.00112 0.00019 0.00131 1.89828 A14 1.98752 -0.00021 -0.00014 -0.00177 -0.00191 1.98560 A15 1.95401 0.00085 0.00087 -0.00011 0.00076 1.95477 A16 1.90157 -0.00002 -0.00040 0.00040 0.00000 1.90157 A17 1.85698 0.00031 0.00079 0.00204 0.00283 1.85981 A18 1.86184 -0.00101 -0.00224 -0.00048 -0.00272 1.85911 A19 2.08789 0.00003 -0.00005 -0.00002 -0.00007 2.08782 A20 2.10886 -0.00025 0.00012 -0.00047 -0.00036 2.10850 A21 2.07254 0.00022 -0.00012 0.00091 0.00079 2.07333 A22 1.94678 -0.00018 -0.00028 -0.00019 -0.00047 1.94631 A23 1.94693 0.00004 -0.00003 0.00011 0.00008 1.94701 A24 1.94141 -0.00003 -0.00031 0.00043 0.00013 1.94154 A25 1.89486 0.00006 0.00019 -0.00013 0.00005 1.89491 A26 1.86313 0.00013 0.00014 0.00027 0.00041 1.86354 A27 1.86681 -0.00001 0.00033 -0.00050 -0.00018 1.86664 A28 1.91813 0.00034 0.00157 -0.00344 -0.00187 1.91626 A29 1.75924 -0.00223 -0.00070 -0.00590 -0.00661 1.75263 A30 1.90907 -0.00048 0.00091 -0.00420 -0.00329 1.90578 A31 1.76981 -0.00152 -0.00054 -0.00505 -0.00559 1.76422 D1 -0.92451 -0.00004 0.00266 -0.00227 0.00039 -0.92413 D2 1.18195 -0.00034 0.00204 -0.00221 -0.00017 1.18178 D3 -2.96141 0.00046 0.00466 -0.00446 0.00021 -2.96120 D4 -3.03693 -0.00007 0.00220 -0.00153 0.00067 -3.03626 D5 -0.93046 -0.00037 0.00158 -0.00147 0.00011 -0.93035 D6 1.20936 0.00043 0.00420 -0.00371 0.00049 1.20985 D7 1.15502 -0.00003 0.00248 -0.00196 0.00052 1.15554 D8 -3.02170 -0.00033 0.00187 -0.00190 -0.00003 -3.02173 D9 -0.88188 0.00046 0.00449 -0.00415 0.00034 -0.88154 D10 3.13056 0.00006 -0.02513 -0.00288 -0.02802 3.10255 D11 -1.02951 -0.00003 -0.02493 -0.00342 -0.02834 -1.05785 D12 1.08439 -0.00088 -0.02733 -0.00544 -0.03277 1.05162 D13 -1.01087 0.00005 -0.02596 -0.00233 -0.02829 -1.03916 D14 1.11225 -0.00005 -0.02576 -0.00286 -0.02862 1.08363 D15 -3.05704 -0.00089 -0.02816 -0.00489 -0.03304 -3.09008 D16 1.07282 0.00039 -0.02618 -0.00051 -0.02669 1.04613 D17 -3.08725 0.00029 -0.02598 -0.00104 -0.02702 -3.11427 D18 -0.97335 -0.00055 -0.02838 -0.00307 -0.03144 -1.00480 D19 3.11338 -0.00006 -0.00817 0.00858 0.00041 3.11379 D20 1.05625 -0.00001 -0.00682 0.00718 0.00037 1.05661 D21 -1.00676 -0.00047 -0.00744 0.00653 -0.00091 -1.00767 D22 0.40525 -0.00012 0.00528 -0.01988 -0.01460 0.39065 D23 -2.91695 -0.00006 0.00491 -0.01707 -0.01215 -2.92910 D24 2.52581 -0.00015 0.00633 -0.02054 -0.01421 2.51161 D25 -0.79638 -0.00009 0.00596 -0.01773 -0.01176 -0.80814 D26 -1.75926 -0.00032 0.00590 -0.01821 -0.01231 -1.77157 D27 1.20173 -0.00026 0.00554 -0.01540 -0.00987 1.19187 D28 1.42305 0.00089 0.00541 0.01648 0.02189 1.44494 D29 -0.64699 0.00011 0.00307 0.01505 0.01812 -0.62887 D30 -2.67510 0.00046 0.00422 0.01384 0.01806 -2.65705 D31 2.64142 0.00001 -0.00121 0.00363 0.00241 2.64383 D32 0.51912 0.00004 -0.00123 0.00385 0.00262 0.52174 D33 -1.56370 0.00005 -0.00142 0.00413 0.00270 -1.56100 D34 -0.67922 0.00005 -0.00157 0.00632 0.00475 -0.67447 D35 -2.80152 0.00008 -0.00159 0.00655 0.00496 -2.79656 D36 1.39885 0.00008 -0.00178 0.00682 0.00504 1.40389 D37 1.63984 0.00137 0.04073 0.01916 0.05989 1.69973 D38 1.93602 0.00015 0.02453 -0.01996 0.00457 1.94059 Item Value Threshold Converged? Maximum Force 0.002229 0.000450 NO RMS Force 0.000536 0.000300 NO Maximum Displacement 0.098005 0.001800 NO RMS Displacement 0.025312 0.001200 NO Predicted change in Energy=-1.114273D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.083540 2.678868 0.765276 2 6 0 -0.737893 1.970847 0.852818 3 1 0 -0.671560 1.468640 1.816390 4 1 0 -1.670597 2.530084 0.811297 5 6 0 -0.705465 0.957681 -0.276941 6 1 0 -0.664136 1.464165 -1.248664 7 6 0 0.486983 -0.004721 -0.224508 8 1 0 0.401189 -0.716574 -1.050571 9 6 0 1.804947 0.671345 -0.306010 10 1 0 1.888590 1.713607 -0.032286 11 6 0 3.044747 -0.107523 -0.538726 12 1 0 3.800229 0.487429 -1.053328 13 1 0 2.849507 -1.005757 -1.127165 14 1 0 3.491212 -0.436052 0.407749 15 8 0 -1.948090 0.283184 -0.161157 16 8 0 -2.068866 -0.682021 -1.193896 17 1 0 -1.791349 -1.478685 -0.721923 18 8 0 0.499891 -0.784565 0.991313 19 8 0 -0.374094 -1.905864 0.839809 20 1 0 0.257359 -2.631536 0.822762 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.087984 0.000000 3 H 1.771911 1.088616 0.000000 4 H 1.761037 1.088305 1.770580 0.000000 5 C 2.161303 1.517865 2.155056 2.142007 0.000000 6 H 2.467889 2.162959 3.065066 2.528356 1.096576 7 C 2.888614 2.561996 2.770971 3.486155 1.533264 8 H 3.863577 3.484628 3.761040 4.277808 2.150888 9 C 2.853251 3.081821 3.357581 4.096668 2.526856 10 H 2.196825 2.783521 3.167330 3.747810 2.713006 11 C 4.270028 4.534796 4.673521 5.569022 3.907337 12 H 4.682254 5.140863 5.403235 6.130188 4.596215 13 H 4.980800 5.064577 5.213931 6.057322 4.149193 14 H 4.630635 4.886366 4.789655 5.967000 4.474750 15 O 3.274919 2.311045 2.635437 2.463986 1.418614 16 O 4.445985 3.605307 3.954697 3.807497 2.321269 17 H 4.797105 3.935588 4.047677 4.293667 2.704262 18 O 3.495684 3.023837 2.670203 3.966147 2.469165 19 O 4.608118 3.893766 3.525546 4.621620 3.091413 20 H 5.313559 4.708860 4.319911 5.509943 3.875417 6 7 8 9 10 6 H 0.000000 7 C 2.128754 0.000000 8 H 2.435114 1.093835 0.000000 9 C 2.759262 1.483488 2.109793 0.000000 10 H 2.838697 2.225781 3.025730 1.080847 0.000000 11 C 4.090235 2.579042 2.760675 1.482530 2.215783 12 H 4.574136 3.450616 3.605981 2.138565 2.490061 13 H 4.296622 2.719997 2.466527 2.139643 3.084973 14 H 4.860189 3.100192 3.428356 2.139923 2.717179 15 O 2.055705 2.452851 2.703643 3.775836 4.096684 16 O 2.565615 2.816170 2.474452 4.198377 4.769678 17 H 3.195064 2.758766 2.344365 4.210577 4.920191 18 O 3.380716 1.444488 2.045398 2.346464 3.035968 19 O 3.975292 2.342770 2.364109 3.564145 4.356702 20 H 4.681317 2.837192 2.682749 3.818138 4.719352 11 12 13 14 15 11 C 0.000000 12 H 1.090658 0.000000 13 H 1.091423 1.771702 0.000000 14 H 1.096848 1.755863 1.758496 0.000000 15 O 5.022313 5.820726 5.060778 5.516063 0.000000 16 O 5.187325 5.986121 4.929468 5.791393 1.418717 17 H 5.030057 5.936428 4.682460 5.501699 1.855589 18 O 3.045602 4.085431 3.171367 3.067573 2.908760 19 O 4.101568 5.170763 3.882111 4.157837 2.875993 20 H 3.999228 5.079329 3.628307 3.930673 3.785194 16 17 18 19 20 16 O 0.000000 17 H 0.966669 0.000000 18 O 3.374043 2.943937 0.000000 19 O 2.916506 2.151768 1.429725 0.000000 20 H 3.644015 2.812885 1.870436 0.962092 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.038890 2.672460 0.773952 2 6 0 -0.769703 1.949967 0.862779 3 1 0 -0.689282 1.444611 1.823628 4 1 0 -1.712133 2.493193 0.829042 5 6 0 -0.726183 0.942652 -0.271829 6 1 0 -0.699079 1.454181 -1.241407 7 6 0 0.482963 0.000762 -0.230495 8 1 0 0.404800 -0.708709 -1.059360 9 6 0 1.788591 0.699855 -0.316194 10 1 0 1.855789 1.742152 -0.038109 11 6 0 3.040306 -0.056418 -0.559413 12 1 0 3.782498 0.553824 -1.075447 13 1 0 2.857270 -0.955209 -1.150916 14 1 0 3.497705 -0.381480 0.383029 15 8 0 -1.956316 0.246274 -0.152261 16 8 0 -2.066254 -0.716174 -1.188776 17 1 0 -1.772379 -1.510061 -0.722054 18 8 0 0.516181 -0.784255 0.981606 19 8 0 -0.339176 -1.919784 0.829770 20 1 0 0.304592 -2.634355 0.805845 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0400696 1.1968293 0.9739401 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 509.4978269644 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 = 509.4862855023 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.83D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-15-p171.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999975 -0.002135 -0.001707 -0.006483 Ang= -0.81 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) = -497.835359179 A.U. after 11 cycles NFock= 11 Conv=0.91D-08 -V/T= 2.0057 = 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 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 0.000129221 -0.000027932 -0.000033916 2 6 -0.000043098 -0.000205257 -0.000064861 3 1 -0.000002877 -0.000034956 -0.000042966 4 1 -0.000006962 -0.000033869 -0.000031116 5 6 0.000449749 0.000163672 0.000078161 6 1 -0.000009577 -0.000012711 0.000083188 7 6 0.000350499 -0.000000034 -0.000237641 8 1 -0.000176958 0.000162177 -0.000067123 9 6 -0.000148159 -0.000047661 0.000354140 10 1 -0.000100987 0.000139087 -0.000458948 11 6 -0.000014994 0.000049619 0.000310846 12 1 -0.000080979 0.000034677 0.000017743 13 1 -0.000029754 -0.000017099 -0.000065478 14 1 -0.000097845 -0.000074667 -0.000050036 15 8 -0.000092778 0.000331470 0.000871597 16 8 -0.000126104 -0.000390050 -0.000932700 17 1 0.000100718 -0.000112463 0.000272230 18 8 0.000479808 0.000322272 0.000227135 19 8 -0.000753153 -0.000282842 -0.000264067 20 1 0.000174230 0.000036565 0.000033811 ------------------------------------------------------------------- Cartesian Forces: Max 0.000932700 RMS 0.000265351 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000825953 RMS 0.000188602 Search for a local minimum. Step number 7 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 DE= -1.10D-04 DEPred=-1.11D-04 R= 9.91D-01 TightC=F SS= 1.41D+00 RLast= 1.17D-01 DXNew= 3.5676D-01 3.5138D-01 Trust test= 9.91D-01 RLast= 1.17D-01 DXMaxT set to 3.51D-01 ITU= 1 1 -1 0 -1 1 0 Eigenvalues --- 0.00352 0.00383 0.00425 0.00454 0.00877 Eigenvalues --- 0.00927 0.01004 0.01670 0.03079 0.04261 Eigenvalues --- 0.04693 0.04920 0.05587 0.05755 0.05802 Eigenvalues --- 0.07146 0.07271 0.07735 0.08724 0.15781 Eigenvalues --- 0.15922 0.15995 0.16000 0.16000 0.16002 Eigenvalues --- 0.16037 0.16081 0.17102 0.17504 0.19136 Eigenvalues --- 0.19908 0.20274 0.22062 0.27499 0.29618 Eigenvalues --- 0.29957 0.30694 0.33274 0.33298 0.33505 Eigenvalues --- 0.33691 0.33970 0.34030 0.34179 0.34303 Eigenvalues --- 0.34364 0.34835 0.35506 0.36221 0.38144 Eigenvalues --- 0.40039 0.41879 0.52015 0.52917 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-8.72890474D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.18025 -0.08344 -0.09681 Iteration 1 RMS(Cart)= 0.01820823 RMS(Int)= 0.00019083 Iteration 2 RMS(Cart)= 0.00028033 RMS(Int)= 0.00000270 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000270 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05599 0.00008 0.00022 0.00034 0.00056 2.05655 R2 2.05719 -0.00002 0.00020 0.00013 0.00033 2.05752 R3 2.05660 -0.00001 0.00021 0.00014 0.00035 2.05695 R4 2.86835 -0.00034 0.00007 -0.00100 -0.00093 2.86742 R5 2.07223 -0.00008 0.00021 0.00003 0.00024 2.07246 R6 2.89745 -0.00052 0.00012 -0.00085 -0.00073 2.89672 R7 2.68079 0.00020 0.00003 0.00041 0.00044 2.68123 R8 2.06705 -0.00004 0.00035 0.00037 0.00072 2.06777 R9 2.80339 -0.00038 0.00003 -0.00086 -0.00083 2.80256 R10 2.72969 -0.00004 -0.00008 -0.00047 -0.00055 2.72913 R11 2.04250 0.00001 0.00021 0.00007 0.00028 2.04278 R12 2.80158 -0.00022 0.00024 -0.00044 -0.00020 2.80138 R13 2.06105 -0.00004 0.00019 -0.00005 0.00014 2.06118 R14 2.06249 0.00005 0.00022 0.00042 0.00064 2.06313 R15 2.07274 -0.00006 0.00021 -0.00004 0.00017 2.07291 R16 2.68099 0.00083 -0.00007 0.00124 0.00117 2.68215 R17 1.82674 0.00026 0.00034 0.00085 0.00118 1.82792 R18 2.70179 0.00057 -0.00024 -0.00023 -0.00047 2.70131 R19 1.81809 0.00009 0.00041 0.00051 0.00092 1.81901 A1 1.90226 0.00005 -0.00004 -0.00003 -0.00007 1.90220 A2 1.88555 0.00009 0.00013 0.00079 0.00092 1.88648 A3 1.93731 -0.00010 -0.00027 -0.00043 -0.00070 1.93661 A4 1.89975 0.00005 -0.00002 0.00007 0.00005 1.89980 A5 1.92792 -0.00005 0.00009 -0.00046 -0.00036 1.92755 A6 1.91019 -0.00003 0.00011 0.00009 0.00020 1.91038 A7 1.93058 0.00003 0.00018 0.00052 0.00071 1.93128 A8 1.99340 -0.00013 -0.00011 -0.00166 -0.00177 1.99163 A9 1.81101 0.00008 -0.00013 -0.00031 -0.00044 1.81057 A10 1.86597 0.00008 0.00000 0.00074 0.00074 1.86671 A11 1.90175 0.00005 0.00044 0.00138 0.00183 1.90358 A12 1.96060 -0.00011 -0.00034 -0.00057 -0.00091 1.95969 A13 1.89828 0.00002 -0.00004 -0.00062 -0.00066 1.89762 A14 1.98560 -0.00010 -0.00031 -0.00097 -0.00128 1.98432 A15 1.95477 -0.00032 -0.00008 -0.00256 -0.00264 1.95213 A16 1.90157 0.00009 0.00010 0.00095 0.00105 1.90262 A17 1.85981 0.00003 0.00032 0.00086 0.00117 1.86098 A18 1.85911 0.00029 0.00006 0.00256 0.00262 1.86173 A19 2.08782 0.00007 0.00000 0.00122 0.00121 2.08903 A20 2.10850 -0.00019 -0.00009 -0.00125 -0.00135 2.10715 A21 2.07333 0.00013 0.00017 0.00143 0.00159 2.07492 A22 1.94631 -0.00009 -0.00002 -0.00037 -0.00038 1.94593 A23 1.94701 -0.00004 0.00002 -0.00048 -0.00046 1.94655 A24 1.94154 0.00001 0.00010 0.00037 0.00046 1.94200 A25 1.89491 0.00004 -0.00004 -0.00005 -0.00008 1.89482 A26 1.86354 0.00009 0.00004 0.00101 0.00105 1.86459 A27 1.86664 0.00000 -0.00011 -0.00042 -0.00054 1.86610 A28 1.91626 -0.00016 -0.00073 0.00073 0.00001 1.91626 A29 1.75263 -0.00033 -0.00102 -0.00152 -0.00254 1.75009 A30 1.90578 -0.00060 -0.00082 -0.00061 -0.00143 1.90436 A31 1.76422 -0.00029 -0.00087 0.00006 -0.00082 1.76340 D1 -0.92413 -0.00001 -0.00059 -0.00362 -0.00421 -0.92834 D2 1.18178 0.00003 -0.00054 -0.00343 -0.00397 1.17781 D3 -2.96120 -0.00012 -0.00111 -0.00531 -0.00643 -2.96763 D4 -3.03626 0.00003 -0.00042 -0.00299 -0.00341 -3.03967 D5 -0.93035 0.00006 -0.00037 -0.00280 -0.00317 -0.93352 D6 1.20985 -0.00009 -0.00095 -0.00468 -0.00563 1.20422 D7 1.15554 0.00002 -0.00052 -0.00286 -0.00338 1.15216 D8 -3.02173 0.00005 -0.00047 -0.00267 -0.00314 -3.02487 D9 -0.88154 -0.00010 -0.00105 -0.00455 -0.00559 -0.88713 D10 3.10255 -0.00006 0.00116 -0.00491 -0.00375 3.09880 D11 -1.05785 0.00001 0.00105 -0.00479 -0.00374 -1.06159 D12 1.05162 0.00007 0.00085 -0.00406 -0.00322 1.04840 D13 -1.03916 -0.00006 0.00131 -0.00478 -0.00346 -1.04262 D14 1.08363 0.00002 0.00121 -0.00466 -0.00345 1.08018 D15 -3.09008 0.00008 0.00100 -0.00393 -0.00293 -3.09301 D16 1.04613 0.00000 0.00166 -0.00293 -0.00128 1.04485 D17 -3.11427 0.00007 0.00155 -0.00281 -0.00126 -3.11553 D18 -1.00480 0.00014 0.00134 -0.00209 -0.00074 -1.00554 D19 3.11379 0.00015 0.00209 0.00130 0.00340 3.11719 D20 1.05661 0.00005 0.00175 0.00022 0.00197 1.05859 D21 -1.00767 -0.00002 0.00167 -0.00125 0.00042 -1.00724 D22 0.39065 -0.00031 -0.00394 -0.03960 -0.04353 0.34711 D23 -2.92910 -0.00025 -0.00340 -0.03029 -0.03370 -2.96280 D24 2.51161 -0.00027 -0.00412 -0.04035 -0.04448 2.46713 D25 -0.80814 -0.00021 -0.00359 -0.03105 -0.03464 -0.84278 D26 -1.77157 -0.00005 -0.00368 -0.03758 -0.04125 -1.81282 D27 1.19187 0.00001 -0.00315 -0.02827 -0.03141 1.16045 D28 1.44494 -0.00010 0.00261 -0.00597 -0.00336 1.44158 D29 -0.62887 0.00003 0.00251 -0.00432 -0.00181 -0.63068 D30 -2.65705 -0.00023 0.00221 -0.00705 -0.00484 -2.66188 D31 2.64383 -0.00001 0.00073 0.00448 0.00522 2.64905 D32 0.52174 0.00003 0.00078 0.00515 0.00592 0.52766 D33 -1.56100 0.00005 0.00084 0.00576 0.00660 -1.55440 D34 -0.67447 0.00004 0.00124 0.01370 0.01494 -0.65952 D35 -2.79656 0.00008 0.00129 0.01436 0.01565 -2.78091 D36 1.40389 0.00010 0.00135 0.01497 0.01632 1.42021 D37 1.69973 -0.00001 0.00073 0.00921 0.00994 1.70967 D38 1.94059 0.00004 -0.00524 0.01774 0.01250 1.95309 Item Value Threshold Converged? Maximum Force 0.000826 0.000450 NO RMS Force 0.000189 0.000300 YES Maximum Displacement 0.103895 0.001800 NO RMS Displacement 0.018227 0.001200 NO Predicted change in Energy=-2.732594D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.092123 2.669547 0.773443 2 6 0 -0.731837 1.963828 0.859508 3 1 0 -0.663318 1.454597 1.819434 4 1 0 -1.663273 2.526028 0.825335 5 6 0 -0.706318 0.958461 -0.276714 6 1 0 -0.670661 1.470714 -1.245774 7 6 0 0.486663 -0.003204 -0.235282 8 1 0 0.394802 -0.712769 -1.063165 9 6 0 1.802417 0.675265 -0.324225 10 1 0 1.879584 1.727141 -0.087265 11 6 0 3.045770 -0.106495 -0.525496 12 1 0 3.805718 0.478203 -1.045401 13 1 0 2.857901 -1.018124 -1.096093 14 1 0 3.482022 -0.413919 0.432859 15 8 0 -1.947408 0.281580 -0.155637 16 8 0 -2.073097 -0.680720 -1.191345 17 1 0 -1.799945 -1.479350 -0.718866 18 8 0 0.504919 -0.784964 0.978892 19 8 0 -0.374244 -1.902167 0.829473 20 1 0 0.254326 -2.631100 0.818557 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088282 0.000000 3 H 1.772256 1.088792 0.000000 4 H 1.762017 1.088489 1.770905 0.000000 5 C 2.160591 1.517371 2.154492 2.141854 0.000000 6 H 2.469064 2.163126 3.065259 2.527540 1.096701 7 C 2.883884 2.559790 2.769385 3.484845 1.532880 8 H 3.860674 3.482837 3.758519 4.276904 2.150344 9 C 2.847304 3.079621 3.358940 4.093631 2.525116 10 H 2.196352 2.787816 3.190004 3.744715 2.704376 11 C 4.256487 4.524907 4.657578 5.561475 3.908220 12 H 4.679847 5.140541 5.397490 6.132136 4.602173 13 H 4.974295 5.059904 5.197463 6.057549 4.157154 14 H 4.595125 4.857193 4.753713 5.938972 4.464204 15 O 3.274945 2.310431 2.631684 2.465884 1.418848 16 O 4.446668 3.605358 3.951182 3.810273 2.321970 17 H 4.797942 3.935428 4.042639 4.294914 2.708217 18 O 3.485148 3.016567 2.662127 3.960720 2.466409 19 O 4.595781 3.882614 3.511616 4.611997 3.084982 20 H 5.303320 4.699740 4.305431 5.502108 3.873938 6 7 8 9 10 6 H 0.000000 7 C 2.129068 0.000000 8 H 2.436422 1.094217 0.000000 9 C 2.756467 1.483051 2.110462 0.000000 10 H 2.812765 2.226260 3.018297 1.080994 0.000000 11 C 4.101005 2.577580 2.772054 1.482425 2.216813 12 H 4.589465 3.450242 3.612904 2.138256 2.487542 13 H 4.320587 2.719159 2.482173 2.139484 3.084043 14 H 4.859468 3.096333 3.443593 2.140227 2.724423 15 O 2.057309 2.451968 2.701533 3.774202 4.091477 16 O 2.568746 2.815218 2.471433 4.196451 4.758200 17 H 3.202466 2.764315 2.350128 4.216055 4.921325 18 O 3.379232 1.444195 2.046297 2.348166 3.055661 19 O 3.971251 2.341137 2.363933 3.565394 4.369443 20 H 4.684222 2.840843 2.690837 3.825518 4.738802 11 12 13 14 15 11 C 0.000000 12 H 1.090731 0.000000 13 H 1.091761 1.771981 0.000000 14 H 1.096937 1.756677 1.758490 0.000000 15 O 5.021874 5.824843 5.066032 5.505339 0.000000 16 O 5.193831 5.993735 4.943445 5.793839 1.419334 17 H 5.040146 5.946603 4.695802 5.510063 1.854682 18 O 3.029756 4.072913 3.145862 3.049421 2.904923 19 O 4.093516 5.162693 3.864725 4.152466 2.866014 20 H 3.996532 5.074888 3.611950 3.934804 3.778940 16 17 18 19 20 16 O 0.000000 17 H 0.967294 0.000000 18 O 3.371492 2.945667 0.000000 19 O 2.908906 2.146800 1.429474 0.000000 20 H 3.641508 2.812512 1.869952 0.962581 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.054282 2.664501 0.778246 2 6 0 -0.758688 1.946524 0.867380 3 1 0 -0.677043 1.436069 1.825629 4 1 0 -1.698477 2.495027 0.840039 5 6 0 -0.725062 0.944352 -0.271451 6 1 0 -0.702641 1.459384 -1.239434 7 6 0 0.482159 0.000261 -0.239365 8 1 0 0.395881 -0.708603 -1.068447 9 6 0 1.787246 0.698241 -0.334318 10 1 0 1.850322 1.750572 -0.095216 11 6 0 3.040758 -0.064645 -0.544781 12 1 0 3.788954 0.532417 -1.067671 13 1 0 2.862969 -0.977578 -1.116520 14 1 0 3.487112 -0.367896 0.410247 15 8 0 -1.955327 0.248984 -0.144797 16 8 0 -2.072933 -0.712590 -1.182127 17 1 0 -1.785290 -1.508236 -0.713226 18 8 0 0.519050 -0.784037 0.972746 19 8 0 -0.344447 -1.913704 0.825708 20 1 0 0.294702 -2.633275 0.809319 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0499062 1.1979850 0.9747145 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 509.7945952681 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 = 509.7830509451 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-rs-avtz-16ooh-15-p171.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000284 -0.000630 0.001223 Ang= 0.16 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) = -497.835405374 A.U. after 13 cycles NFock= 13 Conv=0.40D-08 -V/T= 2.0057 = 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 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 -0.000075427 -0.000087045 0.000059672 2 6 -0.000074659 0.000146414 0.000072790 3 1 0.000005191 0.000050687 -0.000172773 4 1 0.000125351 -0.000035031 -0.000008727 5 6 0.000304886 -0.000133921 0.000057236 6 1 -0.000160747 -0.000079853 0.000127029 7 6 -0.000076766 0.000197556 -0.000167121 8 1 -0.000053517 0.000070639 0.000124779 9 6 0.000051449 -0.000158005 0.000517799 10 1 -0.000118891 -0.000035407 -0.000498875 11 6 0.000147808 0.000063058 0.000153128 12 1 -0.000101091 -0.000048137 0.000077937 13 1 -0.000016244 0.000092996 0.000049019 14 1 -0.000124806 -0.000051040 -0.000155910 15 8 -0.000077328 0.000574544 0.000368355 16 8 -0.000032425 -0.000706841 -0.000233219 17 1 0.000050000 0.000355438 -0.000265215 18 8 0.000694008 0.000363090 -0.000058759 19 8 -0.000240041 -0.000963294 -0.000028629 20 1 -0.000226751 0.000384152 -0.000018515 ------------------------------------------------------------------- Cartesian Forces: Max 0.000963294 RMS 0.000260375 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000740466 RMS 0.000160744 Search for a local minimum. Step number 8 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 DE= -4.62D-05 DEPred=-2.73D-05 R= 1.69D+00 TightC=F SS= 1.41D+00 RLast= 1.02D-01 DXNew= 5.9095D-01 3.0528D-01 Trust test= 1.69D+00 RLast= 1.02D-01 DXMaxT set to 3.51D-01 ITU= 1 1 1 -1 0 -1 1 0 Eigenvalues --- 0.00085 0.00373 0.00394 0.00442 0.00877 Eigenvalues --- 0.00929 0.01066 0.01672 0.03379 0.04276 Eigenvalues --- 0.04721 0.05266 0.05591 0.05755 0.05811 Eigenvalues --- 0.07152 0.07266 0.07733 0.09075 0.15803 Eigenvalues --- 0.15914 0.15993 0.16000 0.16000 0.16018 Eigenvalues --- 0.16037 0.16132 0.17118 0.18017 0.19597 Eigenvalues --- 0.19949 0.20731 0.22051 0.27167 0.29749 Eigenvalues --- 0.29962 0.31401 0.33282 0.33367 0.33498 Eigenvalues --- 0.33697 0.33971 0.34043 0.34217 0.34313 Eigenvalues --- 0.34365 0.35081 0.36086 0.37340 0.37916 Eigenvalues --- 0.41525 0.43720 0.52394 0.63381 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 RFO step: Lambda=-8.79472589D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.21985 -0.76125 -0.24742 -0.21119 Iteration 1 RMS(Cart)= 0.07323111 RMS(Int)= 0.00321909 Iteration 2 RMS(Cart)= 0.00455044 RMS(Int)= 0.00006131 Iteration 3 RMS(Cart)= 0.00001027 RMS(Int)= 0.00006086 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006086 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05655 -0.00012 0.00121 0.00011 0.00132 2.05788 R2 2.05752 -0.00018 0.00089 -0.00024 0.00064 2.05816 R3 2.05695 -0.00012 0.00092 0.00006 0.00097 2.05792 R4 2.86742 0.00001 -0.00104 0.00015 -0.00089 2.86653 R5 2.07246 -0.00015 0.00076 0.00011 0.00087 2.07334 R6 2.89672 0.00000 -0.00060 0.00168 0.00108 2.89780 R7 2.68123 -0.00006 0.00064 -0.00013 0.00051 2.68174 R8 2.06777 -0.00014 0.00171 0.00129 0.00300 2.07077 R9 2.80256 -0.00021 -0.00101 -0.00068 -0.00169 2.80087 R10 2.72913 0.00004 -0.00084 -0.00246 -0.00330 2.72584 R11 2.04278 -0.00015 0.00083 -0.00032 0.00050 2.04329 R12 2.80138 -0.00013 0.00029 0.00003 0.00032 2.80170 R13 2.06118 -0.00013 0.00060 -0.00036 0.00024 2.06142 R14 2.06313 -0.00010 0.00130 0.00062 0.00191 2.06504 R15 2.07291 -0.00017 0.00068 -0.00038 0.00030 2.07321 R16 2.68215 0.00060 0.00129 0.00048 0.00177 2.68392 R17 1.82792 -0.00041 0.00228 0.00013 0.00241 1.83033 R18 2.70131 0.00074 -0.00110 -0.00218 -0.00328 2.69803 R19 1.81901 -0.00044 0.00210 0.00002 0.00211 1.82113 A1 1.90220 -0.00001 -0.00015 -0.00120 -0.00135 1.90085 A2 1.88648 -0.00002 0.00146 0.00085 0.00230 1.88878 A3 1.93661 0.00005 -0.00151 0.00030 -0.00121 1.93539 A4 1.89980 0.00003 0.00001 -0.00008 -0.00007 1.89973 A5 1.92755 -0.00007 -0.00023 -0.00103 -0.00126 1.92629 A6 1.91038 0.00002 0.00048 0.00119 0.00167 1.91205 A7 1.93128 -0.00002 0.00128 -0.00031 0.00097 1.93225 A8 1.99163 -0.00003 -0.00248 -0.00147 -0.00395 1.98768 A9 1.81057 0.00004 -0.00091 0.00069 -0.00023 1.81034 A10 1.86671 0.00006 0.00089 0.00022 0.00111 1.86781 A11 1.90358 -0.00011 0.00323 -0.00083 0.00241 1.90598 A12 1.95969 0.00005 -0.00176 0.00169 -0.00008 1.95961 A13 1.89762 0.00002 -0.00081 -0.00058 -0.00140 1.89622 A14 1.98432 -0.00010 -0.00236 -0.00204 -0.00440 1.97992 A15 1.95213 0.00030 -0.00334 0.00109 -0.00224 1.94989 A16 1.90262 0.00007 0.00150 -0.00169 -0.00021 1.90241 A17 1.86098 -0.00012 0.00231 -0.00226 0.00003 1.86101 A18 1.86173 -0.00018 0.00315 0.00542 0.00857 1.87030 A19 2.08903 -0.00002 0.00147 0.00270 0.00384 2.09287 A20 2.10715 -0.00004 -0.00187 -0.00205 -0.00425 2.10290 A21 2.07492 0.00007 0.00236 0.00413 0.00617 2.08109 A22 1.94593 -0.00001 -0.00053 0.00062 0.00009 1.94601 A23 1.94655 -0.00006 -0.00051 -0.00172 -0.00223 1.94432 A24 1.94200 0.00002 0.00079 0.00117 0.00196 1.94396 A25 1.89482 0.00004 -0.00018 -0.00004 -0.00022 1.89460 A26 1.86459 0.00004 0.00139 0.00216 0.00354 1.86813 A27 1.86610 -0.00002 -0.00091 -0.00217 -0.00308 1.86302 A28 1.91626 -0.00032 -0.00170 0.00223 0.00053 1.91680 A29 1.75009 0.00004 -0.00575 0.00214 -0.00361 1.74648 A30 1.90436 0.00013 -0.00374 0.00097 -0.00277 1.90159 A31 1.76340 -0.00014 -0.00327 0.00275 -0.00052 1.76287 D1 -0.92834 -0.00008 -0.00639 -0.01446 -0.02085 -0.94919 D2 1.17781 -0.00004 -0.00602 -0.01544 -0.02147 1.15635 D3 -2.96763 0.00003 -0.01026 -0.01373 -0.02398 -2.99161 D4 -3.03967 -0.00005 -0.00504 -0.01246 -0.01750 -3.05718 D5 -0.93352 -0.00001 -0.00467 -0.01344 -0.01812 -0.95164 D6 1.20422 0.00006 -0.00891 -0.01173 -0.02063 1.18358 D7 1.15216 -0.00006 -0.00522 -0.01247 -0.01769 1.13447 D8 -3.02487 -0.00002 -0.00485 -0.01345 -0.01831 -3.04318 D9 -0.88713 0.00005 -0.00909 -0.01174 -0.02082 -0.90795 D10 3.09880 0.00000 -0.00387 -0.00516 -0.00904 3.08976 D11 -1.06159 0.00003 -0.00412 -0.00911 -0.01323 -1.07482 D12 1.04840 -0.00004 -0.00422 -0.00266 -0.00688 1.04153 D13 -1.04262 0.00000 -0.00321 -0.00635 -0.00956 -1.05218 D14 1.08018 0.00003 -0.00345 -0.01030 -0.01375 1.06642 D15 -3.09301 -0.00004 -0.00355 -0.00385 -0.00740 -3.10041 D16 1.04485 -0.00007 0.00031 -0.00625 -0.00594 1.03892 D17 -3.11553 -0.00003 0.00007 -0.01020 -0.01013 -3.12566 D18 -1.00554 -0.00011 -0.00003 -0.00374 -0.00378 -1.00932 D19 3.11719 -0.00010 0.00873 0.00141 0.01014 3.12733 D20 1.05859 -0.00005 0.00625 0.00179 0.00803 1.06662 D21 -1.00724 -0.00008 0.00411 0.00102 0.00513 -1.00211 D22 0.34711 -0.00014 -0.06264 -0.11298 -0.17562 0.17149 D23 -2.96280 -0.00005 -0.04933 -0.07950 -0.12885 -3.09165 D24 2.46713 -0.00014 -0.06418 -0.11633 -0.18050 2.28662 D25 -0.84278 -0.00004 -0.05087 -0.08285 -0.13373 -0.97651 D26 -1.81282 -0.00034 -0.05915 -0.11698 -0.17611 -1.98893 D27 1.16045 -0.00024 -0.04583 -0.08351 -0.12934 1.03111 D28 1.44158 0.00008 0.00302 0.01191 0.01493 1.45651 D29 -0.63068 -0.00004 0.00445 0.01341 0.01786 -0.61282 D30 -2.66188 0.00002 0.00011 0.01383 0.01393 -2.64795 D31 2.64905 -0.00002 0.00813 0.00934 0.01744 2.66649 D32 0.52766 -0.00002 0.00909 0.01016 0.01923 0.54689 D33 -1.55440 0.00004 0.01006 0.01326 0.02330 -1.53110 D34 -0.65952 0.00006 0.02125 0.04242 0.06369 -0.59584 D35 -2.78091 0.00007 0.02222 0.04324 0.06548 -2.71544 D36 1.42021 0.00012 0.02318 0.04634 0.06955 1.48976 D37 1.70967 -0.00032 0.01764 -0.00568 0.01196 1.72163 D38 1.95309 -0.00005 0.00412 -0.01491 -0.01079 1.94230 Item Value Threshold Converged? Maximum Force 0.000740 0.000450 NO RMS Force 0.000161 0.000300 YES Maximum Displacement 0.422254 0.001800 NO RMS Displacement 0.073378 0.001200 NO Predicted change in Energy=-8.904614D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.127135 2.639482 0.800492 2 6 0 -0.710714 1.948676 0.882192 3 1 0 -0.641200 1.420268 1.832014 4 1 0 -1.632511 2.528368 0.868768 5 6 0 -0.713800 0.963371 -0.271131 6 1 0 -0.697106 1.491501 -1.232675 7 6 0 0.478971 -0.000346 -0.267652 8 1 0 0.363809 -0.703343 -1.100313 9 6 0 1.788871 0.682269 -0.390087 10 1 0 1.845219 1.759138 -0.310712 11 6 0 3.042956 -0.104791 -0.466885 12 1 0 3.820790 0.434460 -1.009246 13 1 0 2.880206 -1.067332 -0.957988 14 1 0 3.440092 -0.322913 0.532278 15 8 0 -1.953071 0.286061 -0.132009 16 8 0 -2.099928 -0.668357 -1.173491 17 1 0 -1.828321 -1.472056 -0.706131 18 8 0 0.522424 -0.791625 0.937608 19 8 0 -0.347200 -1.913918 0.787125 20 1 0 0.289524 -2.636362 0.750081 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088981 0.000000 3 H 1.772247 1.089133 0.000000 4 H 1.764472 1.089005 1.771560 0.000000 5 C 2.159837 1.516901 2.153426 2.143038 0.000000 6 H 2.476086 2.163759 3.066026 2.523120 1.097163 7 C 2.869393 2.556595 2.771557 3.484853 1.533449 8 H 3.852733 3.481110 3.757433 4.278612 2.150981 9 C 2.830111 3.077402 3.374555 4.086398 2.521216 10 H 2.227464 2.826966 3.299756 3.751998 2.680185 11 C 4.199916 4.486287 4.602580 5.529691 3.910563 12 H 4.666943 5.138571 5.380885 6.135949 4.624615 13 H 4.940863 5.037586 5.135423 6.052331 4.184783 14 H 4.452348 4.744654 4.624385 5.828749 4.422082 15 O 3.276493 2.310053 2.620080 2.476338 1.419118 16 O 4.449519 3.606191 3.939962 3.822087 2.323390 17 H 4.795672 3.933602 4.027031 4.303724 2.713427 18 O 3.456523 3.005487 2.654516 3.958640 2.463597 19 O 4.578059 3.880826 3.506426 4.625212 3.087571 20 H 5.278583 4.694732 4.300357 5.512054 3.873966 6 7 8 9 10 6 H 0.000000 7 C 2.130735 0.000000 8 H 2.441393 1.095806 0.000000 9 C 2.746796 1.482157 2.110721 0.000000 10 H 2.717547 2.228065 2.980245 1.081260 0.000000 11 C 4.137951 2.573833 2.817325 1.482596 2.221080 12 H 4.645281 3.450619 3.640550 2.138565 2.479032 13 H 4.406840 2.716790 2.546566 2.138838 3.078815 14 H 4.850109 3.084181 3.503369 2.141887 2.754848 15 O 2.059611 2.452602 2.698975 3.771699 4.077855 16 O 2.576122 2.813806 2.465072 4.190545 4.711827 17 H 3.215520 2.771605 2.356211 4.221975 4.908347 18 O 3.377876 1.442450 2.045990 2.353514 3.132808 19 O 3.974783 2.335994 2.352328 3.562136 4.416253 20 H 4.684444 2.832005 2.676946 3.815932 4.781829 11 12 13 14 15 11 C 0.000000 12 H 1.090859 0.000000 13 H 1.092774 1.772768 0.000000 14 H 1.097097 1.759216 1.757420 0.000000 15 O 5.022469 5.842006 5.086697 5.467937 0.000000 16 O 5.221700 6.024789 5.000736 5.806961 1.420270 17 H 5.065174 5.969852 4.732595 5.532663 1.853687 18 O 2.966045 4.021535 3.037834 2.982745 2.904060 19 O 4.042108 5.110182 3.765405 4.115801 2.874637 20 H 3.933350 4.999502 3.477210 3.914788 3.787859 16 17 18 19 20 16 O 0.000000 17 H 0.968569 0.000000 18 O 3.368778 2.948028 0.000000 19 O 2.909896 2.149134 1.427736 0.000000 20 H 3.644538 2.821601 1.868813 0.963699 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.086887 2.640096 0.793131 2 6 0 -0.738283 1.935546 0.885767 3 1 0 -0.650355 1.412031 1.836772 4 1 0 -1.669855 2.499518 0.879476 5 6 0 -0.736184 0.945918 -0.263851 6 1 0 -0.738032 1.470567 -1.227441 7 6 0 0.472717 0.002519 -0.268819 8 1 0 0.361178 -0.705509 -1.097701 9 6 0 1.769578 0.706702 -0.406898 10 1 0 1.808466 1.784666 -0.332036 11 6 0 3.035987 -0.059337 -0.493400 12 1 0 3.799125 0.490902 -1.045514 13 1 0 2.884674 -1.026366 -0.979316 14 1 0 3.446709 -0.266885 0.502518 15 8 0 -1.962354 0.248297 -0.109815 16 8 0 -2.103406 -0.712451 -1.146267 17 1 0 -1.813574 -1.509648 -0.678719 18 8 0 0.541589 -0.783289 0.938834 19 8 0 -0.310357 -1.920688 0.801201 20 1 0 0.338112 -2.632404 0.760412 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0725250 1.2031064 0.9730495 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 510.2742219492 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 = 510.2626390277 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.02D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-15-p171.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 -0.000559 -0.004483 -0.001287 Ang= -0.54 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7554 S= 0.5027 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) = -497.835499822 A.U. after 14 cycles NFock= 14 Conv=0.83D-08 -V/T= 2.0058 = 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 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 -0.000407538 -0.000320463 0.000139394 2 6 -0.000096055 0.000675288 0.000293311 3 1 0.000023167 0.000177471 -0.000422731 4 1 0.000429612 -0.000165472 -0.000018765 5 6 0.000190226 -0.000750269 -0.000047258 6 1 -0.000267757 -0.000295209 0.000285732 7 6 -0.000913675 0.000942936 -0.000527297 8 1 -0.000019269 0.000075557 0.000559584 9 6 0.000684342 -0.000370180 0.001052089 10 1 -0.000312433 -0.000423713 -0.000429110 11 6 0.000471937 0.000121981 -0.000208904 12 1 -0.000262643 -0.000205462 0.000245122 13 1 0.000049692 0.000389985 0.000236098 14 1 -0.000191580 0.000007089 -0.000461551 15 8 0.000157372 0.000802732 -0.000132878 16 8 0.000245102 -0.001460371 0.000965704 17 1 -0.000136269 0.001248569 -0.001285085 18 8 0.001002549 0.000738749 -0.000577991 19 8 0.000514962 -0.002204547 0.000308078 20 1 -0.001161742 0.001015329 0.000026457 ------------------------------------------------------------------- Cartesian Forces: Max 0.002204547 RMS 0.000632970 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001694049 RMS 0.000420714 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 5 6 7 8 9 DE= -9.44D-05 DEPred=-8.90D-05 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 4.07D-01 DXNew= 5.9095D-01 1.2221D+00 Trust test= 1.06D+00 RLast= 4.07D-01 DXMaxT set to 5.91D-01 ITU= 1 1 1 1 -1 0 -1 1 0 Eigenvalues --- 0.00074 0.00371 0.00398 0.00443 0.00878 Eigenvalues --- 0.00933 0.01098 0.01642 0.03452 0.04296 Eigenvalues --- 0.04746 0.05329 0.05605 0.05747 0.05808 Eigenvalues --- 0.07162 0.07258 0.07692 0.08952 0.15874 Eigenvalues --- 0.15945 0.15993 0.16000 0.16002 0.16024 Eigenvalues --- 0.16035 0.16134 0.17068 0.18151 0.19653 Eigenvalues --- 0.19949 0.20745 0.22530 0.27013 0.29541 Eigenvalues --- 0.29966 0.31663 0.33237 0.33371 0.33501 Eigenvalues --- 0.33685 0.33970 0.34045 0.34220 0.34316 Eigenvalues --- 0.34364 0.35079 0.36054 0.37604 0.37881 Eigenvalues --- 0.41515 0.43626 0.52410 0.71917 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-2.12798257D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.28455 -0.59151 0.00714 0.18238 0.11745 Iteration 1 RMS(Cart)= 0.02434908 RMS(Int)= 0.00045040 Iteration 2 RMS(Cart)= 0.00050695 RMS(Int)= 0.00003876 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00003876 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05788 -0.00053 -0.00011 -0.00041 -0.00053 2.05735 R2 2.05816 -0.00045 -0.00021 -0.00034 -0.00055 2.05762 R3 2.05792 -0.00045 -0.00013 -0.00044 -0.00056 2.05736 R4 2.86653 0.00023 0.00001 0.00004 0.00004 2.86657 R5 2.07334 -0.00040 -0.00010 -0.00037 -0.00048 2.07286 R6 2.89780 -0.00016 0.00036 -0.00122 -0.00086 2.89694 R7 2.68174 -0.00056 -0.00006 -0.00057 -0.00063 2.68111 R8 2.07077 -0.00047 0.00013 0.00027 0.00040 2.07118 R9 2.80087 0.00013 -0.00017 -0.00020 -0.00038 2.80049 R10 2.72584 0.00006 -0.00069 -0.00082 -0.00152 2.72432 R11 2.04329 -0.00047 -0.00023 -0.00040 -0.00063 2.04266 R12 2.80170 -0.00010 -0.00015 0.00030 0.00015 2.80185 R13 2.06142 -0.00041 -0.00023 -0.00050 -0.00073 2.06069 R14 2.06504 -0.00046 0.00004 -0.00027 -0.00023 2.06481 R15 2.07321 -0.00049 -0.00025 -0.00066 -0.00091 2.07230 R16 2.68392 0.00036 0.00020 0.00067 0.00087 2.68479 R17 1.83033 -0.00169 -0.00021 -0.00091 -0.00112 1.82921 R18 2.69803 0.00129 -0.00050 0.00189 0.00139 2.69942 R19 1.82113 -0.00153 -0.00027 -0.00085 -0.00112 1.82001 A1 1.90085 -0.00005 -0.00034 -0.00059 -0.00093 1.89992 A2 1.88878 -0.00008 0.00016 0.00083 0.00099 1.88977 A3 1.93539 0.00012 0.00028 -0.00102 -0.00074 1.93466 A4 1.89973 0.00005 -0.00001 0.00054 0.00053 1.90026 A5 1.92629 -0.00010 -0.00037 -0.00038 -0.00075 1.92554 A6 1.91205 0.00005 0.00028 0.00067 0.00095 1.91300 A7 1.93225 -0.00006 -0.00019 0.00045 0.00026 1.93251 A8 1.98768 0.00000 -0.00035 -0.00061 -0.00096 1.98672 A9 1.81034 0.00017 0.00033 0.00067 0.00101 1.81135 A10 1.86781 0.00009 0.00010 -0.00027 -0.00017 1.86764 A11 1.90598 -0.00025 -0.00046 -0.00069 -0.00116 1.90482 A12 1.95961 0.00003 0.00055 0.00046 0.00101 1.96062 A13 1.89622 -0.00013 -0.00025 -0.00001 -0.00026 1.89596 A14 1.97992 0.00007 -0.00033 -0.00108 -0.00141 1.97851 A15 1.94989 0.00064 0.00021 0.00096 0.00117 1.95106 A16 1.90241 0.00017 -0.00050 0.00214 0.00164 1.90405 A17 1.86101 -0.00015 -0.00097 -0.00002 -0.00099 1.86002 A18 1.87030 -0.00062 0.00178 -0.00188 -0.00010 1.87020 A19 2.09287 -0.00058 0.00073 -0.00248 -0.00196 2.09091 A20 2.10290 0.00066 -0.00065 0.00285 0.00199 2.10490 A21 2.08109 -0.00006 0.00100 0.00227 0.00307 2.08416 A22 1.94601 0.00006 0.00020 0.00001 0.00021 1.94622 A23 1.94432 -0.00004 -0.00053 -0.00023 -0.00075 1.94357 A24 1.94396 0.00004 0.00029 0.00065 0.00094 1.94490 A25 1.89460 0.00002 0.00000 0.00005 0.00006 1.89466 A26 1.86813 -0.00002 0.00061 0.00060 0.00121 1.86934 A27 1.86302 -0.00006 -0.00056 -0.00112 -0.00168 1.86134 A28 1.91680 -0.00067 0.00118 -0.00280 -0.00162 1.91518 A29 1.74648 0.00077 0.00152 -0.00061 0.00091 1.74739 A30 1.90159 0.00127 0.00091 -0.00102 -0.00011 1.90148 A31 1.76287 0.00037 0.00162 -0.00177 -0.00015 1.76272 D1 -0.94919 -0.00014 -0.00396 -0.00898 -0.01294 -0.96213 D2 1.15635 -0.00006 -0.00423 -0.00942 -0.01365 1.14270 D3 -2.99161 0.00009 -0.00352 -0.00874 -0.01226 -3.00388 D4 -3.05718 -0.00009 -0.00347 -0.00731 -0.01078 -3.06796 D5 -0.95164 -0.00002 -0.00374 -0.00776 -0.01150 -0.96314 D6 1.18358 0.00013 -0.00303 -0.00708 -0.01011 1.17347 D7 1.13447 -0.00012 -0.00341 -0.00816 -0.01157 1.12291 D8 -3.04318 -0.00005 -0.00368 -0.00860 -0.01228 -3.05546 D9 -0.90795 0.00010 -0.00297 -0.00792 -0.01089 -0.91884 D10 3.08976 -0.00002 -0.00055 -0.00360 -0.00416 3.08560 D11 -1.07482 0.00015 -0.00159 -0.00160 -0.00319 -1.07801 D12 1.04153 -0.00013 0.00066 -0.00413 -0.00347 1.03806 D13 -1.05218 -0.00003 -0.00096 -0.00362 -0.00458 -1.05676 D14 1.06642 0.00014 -0.00199 -0.00162 -0.00361 1.06281 D15 -3.10041 -0.00014 0.00026 -0.00415 -0.00389 -3.10430 D16 1.03892 -0.00026 -0.00114 -0.00438 -0.00552 1.03340 D17 -3.12566 -0.00009 -0.00218 -0.00238 -0.00455 -3.13022 D18 -1.00932 -0.00037 0.00008 -0.00491 -0.00483 -1.01415 D19 3.12733 -0.00038 -0.00073 -0.00286 -0.00359 3.12375 D20 1.06662 -0.00029 -0.00047 -0.00340 -0.00388 1.06274 D21 -1.00211 -0.00025 -0.00063 -0.00290 -0.00353 -1.00564 D22 0.17149 -0.00001 -0.03065 -0.04147 -0.07210 0.09939 D23 -3.09165 0.00020 -0.02120 -0.01607 -0.03730 -3.12894 D24 2.28662 -0.00001 -0.03155 -0.04067 -0.07220 2.21442 D25 -0.97651 0.00021 -0.02211 -0.01527 -0.03740 -1.01391 D26 -1.98893 -0.00042 -0.03199 -0.04061 -0.07258 -2.06152 D27 1.03111 -0.00021 -0.02254 -0.01521 -0.03778 0.99333 D28 1.45651 -0.00008 0.00034 -0.00509 -0.00475 1.45176 D29 -0.61282 -0.00019 0.00113 -0.00560 -0.00448 -0.61729 D30 -2.64795 -0.00001 0.00130 -0.00714 -0.00583 -2.65378 D31 2.66649 -0.00006 0.00227 -0.00227 -0.00002 2.66647 D32 0.54689 -0.00009 0.00250 -0.00218 0.00029 0.54718 D33 -1.53110 -0.00002 0.00337 -0.00106 0.00228 -1.52882 D34 -0.59584 0.00011 0.01164 0.02263 0.03430 -0.56154 D35 -2.71544 0.00008 0.01187 0.02272 0.03461 -2.68083 D36 1.48976 0.00015 0.01273 0.02384 0.03660 1.52636 D37 1.72163 -0.00077 -0.00540 0.00245 -0.00294 1.71868 D38 1.94230 -0.00002 -0.00093 0.00788 0.00696 1.94925 Item Value Threshold Converged? Maximum Force 0.001694 0.000450 NO RMS Force 0.000421 0.000300 NO Maximum Displacement 0.155687 0.001800 NO RMS Displacement 0.024372 0.001200 NO Predicted change in Energy=-2.268621D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.143003 2.622363 0.814296 2 6 0 -0.702893 1.941366 0.891613 3 1 0 -0.638911 1.406718 1.837994 4 1 0 -1.617996 2.531083 0.881377 5 6 0 -0.715325 0.962226 -0.266916 6 1 0 -0.704179 1.495088 -1.225637 7 6 0 0.476520 -0.001878 -0.275874 8 1 0 0.353083 -0.703480 -1.108805 9 6 0 1.784577 0.682045 -0.407915 10 1 0 1.830070 1.761912 -0.393098 11 6 0 3.043957 -0.099299 -0.450251 12 1 0 3.823083 0.427661 -1.001979 13 1 0 2.890381 -1.076870 -0.913561 14 1 0 3.433190 -0.286991 0.557637 15 8 0 -1.954591 0.286222 -0.124854 16 8 0 -2.108885 -0.658286 -1.174889 17 1 0 -1.832915 -1.466232 -0.718774 18 8 0 0.531352 -0.796087 0.926032 19 8 0 -0.345050 -1.915004 0.782967 20 1 0 0.287674 -2.640005 0.742875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088703 0.000000 3 H 1.771197 1.088843 0.000000 4 H 1.764638 1.088707 1.771417 0.000000 5 C 2.159120 1.516924 2.152686 2.143525 0.000000 6 H 2.479878 2.163773 3.065600 2.519495 1.096910 7 C 2.861179 2.555433 2.774305 3.484554 1.532994 8 H 3.847556 3.480225 3.757740 4.278828 2.150546 9 C 2.820177 3.076064 3.382684 4.081509 2.519502 10 H 2.245968 2.845802 3.346611 3.755671 2.671040 11 C 4.173974 4.472560 4.589953 5.515971 3.910581 12 H 4.653876 5.134341 5.378977 6.129988 4.628523 13 H 4.921169 5.027924 5.118121 6.046865 4.192514 14 H 4.399494 4.710021 4.592382 5.793170 4.410284 15 O 3.277111 2.310726 2.615205 2.482982 1.418782 16 O 4.448653 3.606305 3.937325 3.826392 2.322173 17 H 4.792825 3.934720 4.026978 4.311055 2.711198 18 O 3.442252 3.003031 2.655850 3.961281 2.463532 19 O 4.563648 3.874461 3.497610 4.625772 3.085095 20 H 5.264841 4.689596 4.293462 5.512795 3.873210 6 7 8 9 10 6 H 0.000000 7 C 2.130025 0.000000 8 H 2.442366 1.096019 0.000000 9 C 2.742920 1.481957 2.111895 0.000000 10 H 2.680808 2.226386 2.961737 1.080927 0.000000 11 C 4.146301 2.575195 2.835407 1.482676 2.222812 12 H 4.656771 3.451263 3.651273 2.138488 2.474483 13 H 4.430938 2.718267 2.572046 2.138285 3.074707 14 H 4.844965 3.085113 3.526692 2.142253 2.769819 15 O 2.058303 2.452776 2.696855 3.770699 4.071029 16 O 2.571536 2.814857 2.463269 4.188530 4.688702 17 H 3.209419 2.770196 2.347872 4.218765 4.893306 18 O 3.377232 1.441649 2.044729 2.352628 3.157551 19 O 3.973939 2.335846 2.352442 3.563450 4.431026 20 H 4.685915 2.834295 2.680136 3.821132 4.800656 11 12 13 14 15 11 C 0.000000 12 H 1.090472 0.000000 13 H 1.092652 1.772390 0.000000 14 H 1.096616 1.759302 1.755840 0.000000 15 O 5.023941 5.845585 5.094489 5.461002 0.000000 16 O 5.233483 6.033028 5.023561 5.818428 1.420731 17 H 5.071932 5.971378 4.743318 5.545422 1.854357 18 O 2.948363 4.006279 3.004656 2.969100 2.907862 19 O 4.037695 5.103670 3.748158 4.120231 2.874049 20 H 3.933933 4.995418 3.458504 3.932589 3.787282 16 17 18 19 20 16 O 0.000000 17 H 0.967975 0.000000 18 O 3.376938 2.957066 0.000000 19 O 2.919530 2.161103 1.428470 0.000000 20 H 3.653563 2.830382 1.868946 0.963106 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.106814 2.622441 0.809409 2 6 0 -0.727110 1.928245 0.898498 3 1 0 -0.643611 1.397560 1.845588 4 1 0 -1.651600 2.503223 0.897229 5 6 0 -0.737275 0.945524 -0.257017 6 1 0 -0.745775 1.475586 -1.217315 7 6 0 0.469680 0.000574 -0.277095 8 1 0 0.347856 -0.705434 -1.106534 9 6 0 1.764993 0.704918 -0.426290 10 1 0 1.793349 1.785414 -0.415076 11 6 0 3.036154 -0.056317 -0.481048 12 1 0 3.800294 0.481356 -1.043300 13 1 0 2.892902 -1.037619 -0.939757 14 1 0 3.439996 -0.234706 0.522773 15 8 0 -1.963822 0.250227 -0.098625 16 8 0 -2.115120 -0.699806 -1.144102 17 1 0 -1.820976 -1.501850 -0.688931 18 8 0 0.551150 -0.789009 0.926347 19 8 0 -0.308813 -1.922224 0.796672 20 1 0 0.334939 -2.637134 0.751286 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0783931 1.2020367 0.9729815 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 510.3256328729 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 = 510.3140448871 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.09D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-15-p171.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001575 -0.001392 0.000588 Ang= -0.25 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7551 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) = -497.835547175 A.U. after 13 cycles NFock= 13 Conv=0.58D-08 -V/T= 2.0058 = 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 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 -0.000244856 -0.000193107 0.000112561 2 6 -0.000088694 0.000493474 0.000151815 3 1 0.000022485 0.000100380 -0.000256462 4 1 0.000260710 -0.000096814 -0.000014894 5 6 0.000038175 -0.000426147 0.000032337 6 1 -0.000178604 -0.000157175 0.000146589 7 6 -0.000736043 0.000488923 -0.000156012 8 1 0.000034947 0.000038223 0.000347343 9 6 0.000650147 -0.000395252 0.000690298 10 1 -0.000239572 -0.000260585 -0.000248175 11 6 0.000228268 0.000157249 -0.000202315 12 1 -0.000162866 -0.000086474 0.000169655 13 1 0.000020579 0.000238942 0.000132536 14 1 -0.000097455 -0.000019996 -0.000257028 15 8 0.000167015 0.000447021 -0.000376482 16 8 0.000113565 -0.000916023 0.000888359 17 1 -0.000068360 0.000819567 -0.000856457 18 8 0.000665386 0.000451000 -0.000479068 19 8 0.000309257 -0.001314577 0.000159809 20 1 -0.000694084 0.000631373 0.000015590 ------------------------------------------------------------------- Cartesian Forces: Max 0.001314577 RMS 0.000414908 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001107899 RMS 0.000266715 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 8 9 10 DE= -4.74D-05 DEPred=-2.27D-05 R= 2.09D+00 TightC=F SS= 1.41D+00 RLast= 1.59D-01 DXNew= 9.9385D-01 4.7685D-01 Trust test= 2.09D+00 RLast= 1.59D-01 DXMaxT set to 5.91D-01 ITU= 1 1 1 1 1 -1 0 -1 1 0 Eigenvalues --- 0.00074 0.00373 0.00397 0.00447 0.00814 Eigenvalues --- 0.00884 0.01089 0.01668 0.03255 0.04297 Eigenvalues --- 0.04653 0.05117 0.05605 0.05742 0.05812 Eigenvalues --- 0.07161 0.07253 0.07687 0.08910 0.15482 Eigenvalues --- 0.15950 0.15995 0.16000 0.16003 0.16024 Eigenvalues --- 0.16030 0.16122 0.17065 0.18004 0.18943 Eigenvalues --- 0.19899 0.20139 0.21920 0.27134 0.29548 Eigenvalues --- 0.30067 0.31038 0.33224 0.33383 0.33502 Eigenvalues --- 0.33685 0.33970 0.34010 0.34199 0.34310 Eigenvalues --- 0.34364 0.35056 0.36097 0.36385 0.37907 Eigenvalues --- 0.40974 0.42018 0.52203 0.54574 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-1.30582982D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.98718 -1.05209 -0.45775 0.37014 0.15252 Iteration 1 RMS(Cart)= 0.01105606 RMS(Int)= 0.00014649 Iteration 2 RMS(Cart)= 0.00016572 RMS(Int)= 0.00003591 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00003591 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05735 -0.00032 -0.00099 0.00002 -0.00097 2.05638 R2 2.05762 -0.00027 -0.00084 0.00007 -0.00078 2.05684 R3 2.05736 -0.00027 -0.00087 -0.00007 -0.00094 2.05642 R4 2.86657 0.00019 0.00068 -0.00022 0.00046 2.86704 R5 2.07286 -0.00021 -0.00071 0.00007 -0.00064 2.07222 R6 2.89694 0.00003 -0.00059 0.00043 -0.00016 2.89678 R7 2.68111 -0.00039 -0.00095 -0.00008 -0.00103 2.68008 R8 2.07118 -0.00029 -0.00032 0.00006 -0.00026 2.07091 R9 2.80049 0.00015 0.00034 -0.00013 0.00020 2.80070 R10 2.72432 -0.00011 -0.00104 -0.00053 -0.00157 2.72275 R11 2.04266 -0.00027 -0.00087 -0.00004 -0.00091 2.04174 R12 2.80185 -0.00016 0.00021 -0.00078 -0.00057 2.80128 R13 2.06069 -0.00024 -0.00087 -0.00009 -0.00096 2.05973 R14 2.06481 -0.00027 -0.00077 0.00006 -0.00071 2.06410 R15 2.07230 -0.00027 -0.00107 0.00002 -0.00105 2.07126 R16 2.68479 0.00003 0.00008 -0.00026 -0.00018 2.68461 R17 1.82921 -0.00111 -0.00211 0.00006 -0.00205 1.82716 R18 2.69942 0.00075 0.00182 0.00062 0.00243 2.70185 R19 1.82001 -0.00093 -0.00191 0.00003 -0.00187 1.81814 A1 1.89992 -0.00004 -0.00083 -0.00022 -0.00105 1.89887 A2 1.88977 -0.00006 0.00025 0.00046 0.00071 1.89048 A3 1.93466 0.00011 -0.00013 0.00003 -0.00010 1.93456 A4 1.90026 0.00004 0.00049 0.00021 0.00070 1.90096 A5 1.92554 -0.00008 -0.00050 -0.00052 -0.00101 1.92453 A6 1.91300 0.00004 0.00073 0.00006 0.00078 1.91378 A7 1.93251 -0.00007 -0.00024 -0.00021 -0.00044 1.93206 A8 1.98672 0.00010 0.00040 0.00022 0.00062 1.98734 A9 1.81135 0.00008 0.00144 -0.00042 0.00102 1.81236 A10 1.86764 0.00003 -0.00062 -0.00011 -0.00074 1.86690 A11 1.90482 -0.00012 -0.00235 0.00013 -0.00221 1.90261 A12 1.96062 -0.00003 0.00125 0.00039 0.00164 1.96226 A13 1.89596 -0.00009 -0.00002 0.00004 0.00002 1.89598 A14 1.97851 0.00002 -0.00014 -0.00063 -0.00077 1.97774 A15 1.95106 0.00051 0.00256 0.00139 0.00394 1.95500 A16 1.90405 0.00011 0.00108 -0.00002 0.00107 1.90512 A17 1.86002 -0.00013 -0.00202 0.00070 -0.00131 1.85871 A18 1.87020 -0.00042 -0.00160 -0.00143 -0.00302 1.86718 A19 2.09091 -0.00050 -0.00281 -0.00188 -0.00486 2.08604 A20 2.10490 0.00057 0.00300 0.00196 0.00480 2.10969 A21 2.08416 -0.00007 0.00168 0.00066 0.00217 2.08633 A22 1.94622 0.00000 0.00047 -0.00081 -0.00034 1.94588 A23 1.94357 -0.00003 -0.00037 0.00000 -0.00037 1.94320 A24 1.94490 0.00005 0.00054 0.00037 0.00091 1.94581 A25 1.89466 0.00004 0.00010 0.00038 0.00048 1.89514 A26 1.86934 -0.00001 0.00035 0.00025 0.00060 1.86993 A27 1.86134 -0.00004 -0.00115 -0.00014 -0.00129 1.86005 A28 1.91518 -0.00018 -0.00135 0.00156 0.00021 1.91539 A29 1.74739 0.00054 0.00347 -0.00132 0.00215 1.74953 A30 1.90148 0.00067 0.00132 -0.00073 0.00059 1.90207 A31 1.76272 0.00020 0.00117 -0.00153 -0.00036 1.76236 D1 -0.96213 -0.00009 -0.00928 -0.00314 -0.01242 -0.97455 D2 1.14270 -0.00004 -0.00998 -0.00329 -0.01327 1.12943 D3 -3.00388 0.00003 -0.00722 -0.00297 -0.01019 -3.01407 D4 -3.06796 -0.00006 -0.00783 -0.00255 -0.01037 -3.07834 D5 -0.96314 0.00000 -0.00853 -0.00269 -0.01122 -0.97436 D6 1.17347 0.00007 -0.00577 -0.00238 -0.00815 1.16533 D7 1.12291 -0.00007 -0.00858 -0.00252 -0.01110 1.11181 D8 -3.05546 -0.00002 -0.00929 -0.00266 -0.01195 -3.06740 D9 -0.91884 0.00005 -0.00653 -0.00234 -0.00887 -0.92771 D10 3.08560 0.00002 0.00271 0.00428 0.00699 3.09260 D11 -1.07801 0.00011 0.00399 0.00387 0.00786 -1.07015 D12 1.03806 -0.00005 0.00370 0.00258 0.00628 1.04433 D13 -1.05676 0.00002 0.00222 0.00407 0.00630 -1.05046 D14 1.06281 0.00010 0.00350 0.00367 0.00717 1.06998 D15 -3.10430 -0.00006 0.00321 0.00238 0.00558 -3.09872 D16 1.03340 -0.00013 -0.00033 0.00439 0.00406 1.03746 D17 -3.13022 -0.00005 0.00095 0.00399 0.00493 -3.12529 D18 -1.01415 -0.00021 0.00066 0.00269 0.00335 -1.01080 D19 3.12375 -0.00022 -0.00604 0.00187 -0.00417 3.11957 D20 1.06274 -0.00013 -0.00543 0.00226 -0.00317 1.05957 D21 -1.00564 -0.00006 -0.00390 0.00208 -0.00181 -1.00745 D22 0.09939 0.00006 -0.03480 -0.00840 -0.04315 0.05624 D23 -3.12894 0.00020 -0.00899 0.00156 -0.00747 -3.13641 D24 2.21442 0.00003 -0.03414 -0.00878 -0.04288 2.17155 D25 -1.01391 0.00017 -0.00834 0.00119 -0.00719 -1.02111 D26 -2.06152 -0.00030 -0.03678 -0.00872 -0.04547 -2.10698 D27 0.99333 -0.00015 -0.01098 0.00125 -0.00978 0.98355 D28 1.45176 -0.00004 -0.00724 0.00195 -0.00530 1.44646 D29 -0.61729 -0.00013 -0.00740 0.00069 -0.00671 -0.62400 D30 -2.65378 0.00001 -0.00689 0.00106 -0.00582 -2.65960 D31 2.66647 -0.00003 -0.00425 0.00113 -0.00317 2.66330 D32 0.54718 -0.00005 -0.00446 0.00122 -0.00329 0.54389 D33 -1.52882 -0.00002 -0.00312 0.00115 -0.00202 -1.53084 D34 -0.56154 0.00009 0.02119 0.01093 0.03217 -0.52936 D35 -2.68083 0.00007 0.02098 0.01102 0.03205 -2.64878 D36 1.52636 0.00011 0.02232 0.01095 0.03332 1.55968 D37 1.71868 -0.00056 -0.01801 -0.00608 -0.02409 1.69459 D38 1.94925 -0.00002 0.00034 0.01330 0.01363 1.96289 Item Value Threshold Converged? Maximum Force 0.001108 0.000450 NO RMS Force 0.000267 0.000300 YES Maximum Displacement 0.062438 0.001800 NO RMS Displacement 0.011035 0.001200 NO Predicted change in Energy=-2.583338D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.154221 2.613342 0.817763 2 6 0 -0.698729 1.941819 0.893165 3 1 0 -0.642050 1.407808 1.839898 4 1 0 -1.607454 2.540345 0.879576 5 6 0 -0.716908 0.960292 -0.263588 6 1 0 -0.709096 1.491543 -1.222850 7 6 0 0.474086 -0.004677 -0.276974 8 1 0 0.349602 -0.702908 -1.112396 9 6 0 1.782252 0.679829 -0.406076 10 1 0 1.818500 1.759478 -0.426139 11 6 0 3.045691 -0.094624 -0.443237 12 1 0 3.822090 0.434193 -0.996028 13 1 0 2.897744 -1.074680 -0.902223 14 1 0 3.434517 -0.277136 0.565155 15 8 0 -1.956884 0.287453 -0.118174 16 8 0 -2.117986 -0.654420 -1.169421 17 1 0 -1.821464 -1.460347 -0.725090 18 8 0 0.534196 -0.804984 0.919628 19 8 0 -0.347650 -1.921349 0.777219 20 1 0 0.281467 -2.648427 0.742028 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088187 0.000000 3 H 1.769779 1.088432 0.000000 4 H 1.764270 1.088209 1.771119 0.000000 5 C 2.158879 1.517170 2.151866 2.143937 0.000000 6 H 2.483515 2.163417 3.064626 2.515398 1.096573 7 C 2.855658 2.556084 2.778852 3.485334 1.532909 8 H 3.842030 3.480783 3.762251 4.279802 2.150384 9 C 2.808333 3.071793 3.384020 4.074865 2.518882 10 H 2.246374 2.847850 3.363466 3.748573 2.663347 11 C 4.157378 4.466962 4.590146 5.508598 3.911812 12 H 4.635923 5.126382 5.377634 6.118310 4.627716 13 H 4.907828 5.025665 5.119778 6.044835 4.196984 14 H 4.379385 4.702667 4.591558 5.784335 4.410484 15 O 3.277576 2.311426 2.611136 2.488600 1.418238 16 O 4.448606 3.606800 3.935375 3.829563 2.321820 17 H 4.783165 3.931160 4.024487 4.315819 2.700467 18 O 3.440887 3.010935 2.669625 3.972341 2.466061 19 O 4.562559 3.880821 3.507029 4.637273 3.086014 20 H 5.263851 4.696167 4.302469 5.523612 3.876966 6 7 8 9 10 6 H 0.000000 7 C 2.129149 0.000000 8 H 2.438987 1.095879 0.000000 9 C 2.744598 1.482065 2.112661 0.000000 10 H 2.663696 2.223048 2.948212 1.080443 0.000000 11 C 4.149958 2.578544 2.843709 1.482375 2.223507 12 H 4.658443 3.452359 3.655779 2.137597 2.468912 13 H 4.438198 2.722125 2.583683 2.137473 3.069833 14 H 4.847135 3.089914 3.537253 2.142207 2.782440 15 O 2.055996 2.453604 2.699846 3.770675 4.063893 16 O 2.567680 2.817351 2.468723 4.192228 4.677103 17 H 3.193554 2.754874 2.331790 4.203439 4.868879 18 O 3.377872 1.440819 2.042942 2.349427 3.168121 19 O 3.972248 2.336708 2.354018 3.564099 4.437202 20 H 4.688423 2.839873 2.688601 3.827243 4.812142 11 12 13 14 15 11 C 0.000000 12 H 1.089964 0.000000 13 H 1.092276 1.771980 0.000000 14 H 1.096061 1.758833 1.754253 0.000000 15 O 5.027665 5.847111 5.102701 5.463781 0.000000 16 O 5.244453 6.041494 5.040393 5.829356 1.420633 17 H 5.062987 5.959228 4.738253 5.539861 1.855126 18 O 2.944422 4.001943 2.996371 2.969198 2.911345 19 O 4.042425 5.106831 3.750994 4.129551 2.875790 20 H 3.945592 5.005936 3.467730 3.949181 3.790719 16 17 18 19 20 16 O 0.000000 17 H 0.966890 0.000000 18 O 3.379477 2.946817 0.000000 19 O 2.920378 2.154433 1.429757 0.000000 20 H 3.658836 2.826002 1.869143 0.962116 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.122408 2.614110 0.813397 2 6 0 -0.719423 1.930102 0.900602 3 1 0 -0.643357 1.399292 1.847775 4 1 0 -1.637104 2.514948 0.896650 5 6 0 -0.736838 0.945614 -0.253644 6 1 0 -0.748535 1.474598 -1.214119 7 6 0 0.468220 -0.001481 -0.279254 8 1 0 0.344150 -0.703515 -1.111544 9 6 0 1.764343 0.702182 -0.425683 10 1 0 1.784179 1.782200 -0.448602 11 6 0 3.038695 -0.053394 -0.476367 12 1 0 3.800376 0.485625 -1.039681 13 1 0 2.899919 -1.036660 -0.931336 14 1 0 3.442328 -0.227633 0.527661 15 8 0 -1.964761 0.254676 -0.091754 16 8 0 -2.124396 -0.692041 -1.138866 17 1 0 -1.810511 -1.492370 -0.696343 18 8 0 0.554713 -0.797900 0.918325 19 8 0 -0.311972 -1.927659 0.789081 20 1 0 0.327489 -2.645338 0.747924 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0796645 1.2017722 0.9707618 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 510.2504810169 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 = 510.2388987246 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.09D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-15-p171.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001186 -0.000623 0.000737 Ang= -0.18 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) = -497.835573581 A.U. after 12 cycles NFock= 12 Conv=0.90D-08 -V/T= 2.0057 = 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 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 -0.000024411 0.000025628 0.000047357 2 6 -0.000033357 -0.000008473 -0.000028478 3 1 -0.000001622 -0.000018492 0.000042922 4 1 -0.000020872 0.000005094 -0.000000172 5 6 -0.000076123 0.000022634 0.000043521 6 1 0.000056873 0.000014767 -0.000050016 7 6 -0.000045910 -0.000078815 0.000122564 8 1 0.000030823 -0.000045314 -0.000006759 9 6 0.000112396 -0.000011841 -0.000022800 10 1 0.000039058 0.000028695 -0.000087946 11 6 -0.000076265 0.000084582 -0.000019152 12 1 0.000011606 0.000027475 0.000025140 13 1 -0.000003907 -0.000048232 -0.000037919 14 1 0.000006364 -0.000037348 0.000036595 15 8 0.000045355 -0.000055906 -0.000104752 16 8 0.000064265 0.000165750 0.000157345 17 1 -0.000047873 -0.000177204 -0.000049232 18 8 0.000040324 0.000089274 -0.000064542 19 8 -0.000080540 0.000039075 0.000065714 20 1 0.000003816 -0.000021346 -0.000069389 ------------------------------------------------------------------- Cartesian Forces: Max 0.000177204 RMS 0.000062381 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000257101 RMS 0.000060756 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 9 10 11 DE= -2.64D-05 DEPred=-2.58D-05 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 1.08D-01 DXNew= 9.9385D-01 3.2312D-01 Trust test= 1.02D+00 RLast= 1.08D-01 DXMaxT set to 5.91D-01 ITU= 1 1 1 1 1 1 -1 0 -1 1 0 Eigenvalues --- 0.00073 0.00389 0.00423 0.00462 0.00721 Eigenvalues --- 0.00890 0.01078 0.01679 0.03219 0.04275 Eigenvalues --- 0.04696 0.05070 0.05616 0.05741 0.05806 Eigenvalues --- 0.07161 0.07251 0.07704 0.08903 0.15361 Eigenvalues --- 0.15984 0.15999 0.16001 0.16009 0.16025 Eigenvalues --- 0.16038 0.16125 0.17067 0.17546 0.18852 Eigenvalues --- 0.20063 0.20534 0.21697 0.27117 0.29597 Eigenvalues --- 0.30243 0.31105 0.33188 0.33429 0.33549 Eigenvalues --- 0.33684 0.33966 0.34036 0.34197 0.34309 Eigenvalues --- 0.34364 0.35048 0.35676 0.36280 0.37906 Eigenvalues --- 0.41069 0.42150 0.52257 0.54416 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-1.40868590D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.56335 1.14906 -0.75421 -0.14697 0.18877 Iteration 1 RMS(Cart)= 0.00890826 RMS(Int)= 0.00008041 Iteration 2 RMS(Cart)= 0.00007737 RMS(Int)= 0.00003903 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003903 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05638 -0.00001 -0.00011 0.00005 -0.00006 2.05631 R2 2.05684 0.00005 -0.00014 0.00014 0.00000 2.05684 R3 2.05642 0.00002 -0.00010 0.00005 -0.00005 2.05637 R4 2.86704 0.00005 0.00004 0.00009 0.00013 2.86717 R5 2.07222 0.00005 -0.00014 0.00020 0.00006 2.07228 R6 2.89678 0.00001 -0.00045 0.00044 -0.00001 2.89677 R7 2.68008 -0.00002 -0.00011 -0.00010 -0.00020 2.67988 R8 2.07091 0.00003 0.00014 0.00012 0.00026 2.07118 R9 2.80070 0.00010 -0.00013 0.00027 0.00014 2.80084 R10 2.72275 -0.00012 -0.00015 -0.00063 -0.00078 2.72197 R11 2.04174 0.00003 -0.00012 0.00008 -0.00005 2.04170 R12 2.80128 -0.00007 0.00038 -0.00051 -0.00013 2.80116 R13 2.05973 0.00001 -0.00014 0.00002 -0.00012 2.05961 R14 2.06410 0.00006 -0.00006 0.00019 0.00013 2.06423 R15 2.07126 0.00004 -0.00023 0.00016 -0.00008 2.07118 R16 2.68461 -0.00008 0.00041 -0.00049 -0.00008 2.68453 R17 1.82716 0.00011 -0.00023 0.00014 -0.00009 1.82706 R18 2.70185 0.00003 0.00015 0.00000 0.00016 2.70201 R19 1.81814 0.00002 -0.00024 0.00012 -0.00013 1.81801 A1 1.89887 -0.00003 -0.00013 -0.00024 -0.00037 1.89850 A2 1.89048 -0.00003 0.00012 0.00013 0.00026 1.89074 A3 1.93456 0.00009 -0.00030 0.00046 0.00016 1.93472 A4 1.90096 0.00000 0.00006 -0.00002 0.00004 1.90100 A5 1.92453 -0.00001 0.00003 -0.00031 -0.00029 1.92424 A6 1.91378 -0.00002 0.00023 -0.00003 0.00020 1.91398 A7 1.93206 0.00001 0.00020 0.00014 0.00034 1.93241 A8 1.98734 0.00014 -0.00046 0.00063 0.00017 1.98751 A9 1.81236 -0.00007 0.00037 -0.00044 -0.00007 1.81229 A10 1.86690 -0.00006 0.00001 -0.00021 -0.00020 1.86670 A11 1.90261 0.00005 -0.00030 0.00033 0.00003 1.90264 A12 1.96226 -0.00006 0.00018 -0.00043 -0.00025 1.96201 A13 1.89598 -0.00001 -0.00001 -0.00032 -0.00033 1.89565 A14 1.97774 0.00013 -0.00024 0.00025 0.00000 1.97774 A15 1.95500 -0.00011 -0.00030 0.00051 0.00021 1.95521 A16 1.90512 -0.00008 0.00051 -0.00053 -0.00002 1.90510 A17 1.85871 0.00002 -0.00035 -0.00008 -0.00043 1.85828 A18 1.86718 0.00003 0.00040 0.00014 0.00055 1.86772 A19 2.08604 0.00007 0.00034 -0.00071 -0.00057 2.08547 A20 2.10969 -0.00005 -0.00024 0.00079 0.00035 2.11004 A21 2.08633 -0.00002 0.00068 0.00017 0.00065 2.08698 A22 1.94588 -0.00001 0.00037 -0.00044 -0.00008 1.94581 A23 1.94320 0.00000 -0.00019 -0.00002 -0.00021 1.94299 A24 1.94581 0.00001 0.00010 0.00027 0.00037 1.94618 A25 1.89514 0.00001 -0.00015 0.00025 0.00010 1.89525 A26 1.86993 0.00000 0.00025 0.00009 0.00034 1.87027 A27 1.86005 -0.00001 -0.00040 -0.00012 -0.00053 1.85953 A28 1.91539 0.00007 -0.00127 0.00133 0.00007 1.91546 A29 1.74953 0.00026 0.00034 0.00072 0.00107 1.75060 A30 1.90207 -0.00011 0.00005 -0.00059 -0.00054 1.90153 A31 1.76236 0.00003 0.00023 -0.00022 0.00001 1.76237 D1 -0.97455 0.00000 -0.00213 -0.00173 -0.00386 -0.97841 D2 1.12943 0.00003 -0.00228 -0.00146 -0.00375 1.12568 D3 -3.01407 -0.00002 -0.00207 -0.00194 -0.00401 -3.01808 D4 -3.07834 -0.00001 -0.00178 -0.00153 -0.00331 -3.08164 D5 -0.97436 0.00001 -0.00193 -0.00126 -0.00320 -0.97756 D6 1.16533 -0.00003 -0.00172 -0.00174 -0.00346 1.16187 D7 1.11181 0.00001 -0.00202 -0.00129 -0.00331 1.10850 D8 -3.06740 0.00003 -0.00217 -0.00103 -0.00320 -3.07060 D9 -0.92771 -0.00001 -0.00196 -0.00150 -0.00346 -0.93117 D10 3.09260 -0.00008 -0.00493 -0.00143 -0.00636 3.08623 D11 -1.07015 -0.00009 -0.00445 -0.00218 -0.00663 -1.07678 D12 1.04433 -0.00003 -0.00432 -0.00143 -0.00575 1.03859 D13 -1.05046 -0.00002 -0.00496 -0.00100 -0.00596 -1.05642 D14 1.06998 -0.00004 -0.00448 -0.00175 -0.00623 1.06376 D15 -3.09872 0.00002 -0.00435 -0.00100 -0.00535 -3.10407 D16 1.03746 -0.00004 -0.00522 -0.00099 -0.00621 1.03125 D17 -3.12529 -0.00005 -0.00473 -0.00174 -0.00647 -3.13175 D18 -1.01080 0.00001 -0.00461 -0.00098 -0.00559 -1.01639 D19 3.11957 -0.00004 -0.00180 0.00251 0.00071 3.12029 D20 1.05957 -0.00003 -0.00208 0.00243 0.00034 1.05992 D21 -1.00745 0.00005 -0.00201 0.00274 0.00073 -1.00673 D22 0.05624 -0.00003 -0.01696 -0.00489 -0.02181 0.03443 D23 -3.13641 -0.00002 -0.01156 0.00079 -0.01081 3.13596 D24 2.17155 -0.00001 -0.01677 -0.00552 -0.02225 2.14930 D25 -1.02111 0.00001 -0.01137 0.00016 -0.01125 -1.03236 D26 -2.10698 -0.00001 -0.01671 -0.00581 -0.02248 -2.12946 D27 0.98355 0.00001 -0.01131 -0.00013 -0.01148 0.97207 D28 1.44646 -0.00014 -0.00106 -0.00491 -0.00598 1.44048 D29 -0.62400 -0.00008 -0.00067 -0.00475 -0.00542 -0.62942 D30 -2.65960 -0.00002 -0.00128 -0.00417 -0.00545 -2.66505 D31 2.66330 0.00002 -0.00035 0.00218 0.00180 2.66510 D32 0.54389 0.00001 -0.00028 0.00218 0.00187 0.54575 D33 -1.53084 0.00002 0.00029 0.00218 0.00243 -1.52841 D34 -0.52936 0.00004 0.00490 0.00783 0.01277 -0.51659 D35 -2.64878 0.00003 0.00497 0.00783 0.01284 -2.63593 D36 1.55968 0.00004 0.00554 0.00783 0.01340 1.57308 D37 1.69459 0.00011 0.00605 -0.00158 0.00446 1.69906 D38 1.96289 -0.00012 -0.00291 -0.01457 -0.01748 1.94541 Item Value Threshold Converged? Maximum Force 0.000257 0.000450 YES RMS Force 0.000061 0.000300 YES Maximum Displacement 0.056993 0.001800 NO RMS Displacement 0.008916 0.001200 NO Predicted change in Energy=-6.390718D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.156289 2.607942 0.826689 2 6 0 -0.698674 1.938557 0.897681 3 1 0 -0.645650 1.401585 1.842951 4 1 0 -1.605848 2.539377 0.883606 5 6 0 -0.716271 0.960157 -0.261820 6 1 0 -0.708176 1.493726 -1.219829 7 6 0 0.474690 -0.004807 -0.277523 8 1 0 0.346838 -0.704733 -1.111200 9 6 0 1.782398 0.679459 -0.413224 10 1 0 1.816096 1.758493 -0.456299 11 6 0 3.046849 -0.093647 -0.439779 12 1 0 3.823619 0.430493 -0.996364 13 1 0 2.900901 -1.078561 -0.889071 14 1 0 3.433771 -0.265994 0.571086 15 8 0 -1.956041 0.286710 -0.118532 16 8 0 -2.116350 -0.653009 -1.171770 17 1 0 -1.824029 -1.461023 -0.728551 18 8 0 0.538966 -0.803061 0.919734 19 8 0 -0.349473 -1.915196 0.784554 20 1 0 0.276240 -2.643917 0.729899 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088153 0.000000 3 H 1.769517 1.088432 0.000000 4 H 1.764388 1.088185 1.771127 0.000000 5 C 2.159029 1.517240 2.151721 2.144127 0.000000 6 H 2.485359 2.163750 3.064803 2.514684 1.096605 7 C 2.854317 2.556277 2.780200 3.485646 1.532902 8 H 3.842595 3.480758 3.761465 4.279775 2.150234 9 C 2.810812 3.075633 3.392227 4.076919 2.518940 10 H 2.263312 2.861774 3.387348 3.756970 2.662338 11 C 4.154259 4.466274 4.591419 5.507427 3.911936 12 H 4.638331 5.129600 5.383223 6.120521 4.629330 13 H 4.905816 5.025179 5.117919 6.045051 4.199256 14 H 4.366547 4.695084 4.586953 5.776291 4.406816 15 O 3.277727 2.311333 2.609116 2.490266 1.418130 16 O 4.448879 3.606750 3.933556 3.830993 2.321753 17 H 4.785071 3.932963 4.024392 4.318547 2.703161 18 O 3.433663 3.008107 2.667603 3.971576 2.465892 19 O 4.551521 3.871194 3.494132 4.629417 3.081735 20 H 5.254120 4.688035 4.295911 5.516558 3.867548 6 7 8 9 10 6 H 0.000000 7 C 2.129017 0.000000 8 H 2.440917 1.096019 0.000000 9 C 2.741642 1.482139 2.112815 0.000000 10 H 2.650477 2.222737 2.941954 1.080419 0.000000 11 C 4.150716 2.578803 2.848560 1.482308 2.223836 12 H 4.660211 3.452759 3.659226 2.137433 2.466861 13 H 4.444266 2.722763 2.590816 2.137315 3.068056 14 H 4.843523 3.089421 3.542843 2.142378 2.787640 15 O 2.055945 2.453306 2.696590 3.770546 4.063157 16 O 2.567827 2.816617 2.464475 4.189403 4.668123 17 H 3.196408 2.758278 2.330463 4.205640 4.867229 18 O 3.377621 1.440405 2.042370 2.349631 3.175860 19 O 3.970764 2.335987 2.354560 3.565358 4.441327 20 H 4.678739 2.831816 2.674896 3.823619 4.812424 11 12 13 14 15 11 C 0.000000 12 H 1.089899 0.000000 13 H 1.092346 1.772051 0.000000 14 H 1.096020 1.758969 1.753930 0.000000 15 O 5.027602 5.847712 5.103683 5.461788 0.000000 16 O 5.244743 6.040528 5.043196 5.830195 1.420592 17 H 5.067402 5.962004 4.743102 5.546316 1.855834 18 O 2.939562 3.997754 2.987711 2.964776 2.913873 19 O 4.043765 5.107702 3.750455 4.132599 2.871413 20 H 3.943133 5.001587 3.458359 3.955975 3.780408 16 17 18 19 20 16 O 0.000000 17 H 0.966841 0.000000 18 O 3.383431 2.955251 0.000000 19 O 2.922700 2.161036 1.429840 0.000000 20 H 3.647540 2.817348 1.869174 0.962049 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.124981 2.607530 0.823418 2 6 0 -0.719253 1.925930 0.905679 3 1 0 -0.647175 1.391463 1.851107 4 1 0 -1.635169 2.513491 0.901468 5 6 0 -0.736430 0.945323 -0.251962 6 1 0 -0.747502 1.477254 -1.210852 7 6 0 0.468161 -0.002276 -0.280331 8 1 0 0.340580 -0.705461 -1.111302 9 6 0 1.764075 0.700662 -0.432722 10 1 0 1.781567 1.779993 -0.477923 11 6 0 3.039226 -0.054051 -0.473126 12 1 0 3.801611 0.480323 -1.039778 13 1 0 2.902272 -1.041775 -0.919067 14 1 0 3.440623 -0.218969 0.533324 15 8 0 -1.964485 0.254203 -0.092812 16 8 0 -2.123646 -0.689611 -1.142557 17 1 0 -1.814352 -1.492508 -0.701566 18 8 0 0.558288 -0.797387 0.917350 19 8 0 -0.315435 -1.922541 0.794561 20 1 0 0.320111 -2.642197 0.733611 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0819643 1.2004422 0.9719295 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 510.3031870017 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 = 510.2915956994 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.10D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-15-p171.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000032 0.000040 0.000199 Ang= -0.02 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) = -497.835575506 A.U. after 11 cycles NFock= 11 Conv=0.84D-08 -V/T= 2.0057 = 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 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 0.000063090 0.000019510 -0.000013463 2 6 0.000008563 -0.000074870 -0.000053429 3 1 -0.000003365 -0.000015738 0.000027373 4 1 -0.000035848 0.000007994 -0.000010810 5 6 0.000024360 0.000006119 -0.000013967 6 1 0.000041515 0.000031661 -0.000036939 7 6 -0.000028019 -0.000023151 0.000196325 8 1 0.000029246 0.000016860 -0.000091650 9 6 -0.000009895 -0.000007397 -0.000025040 10 1 -0.000013250 0.000081993 -0.000013569 11 6 -0.000047201 0.000063874 -0.000001171 12 1 0.000022754 0.000022775 0.000015471 13 1 0.000009421 -0.000047921 -0.000045823 14 1 0.000003899 -0.000039337 0.000042651 15 8 -0.000061418 -0.000143820 -0.000116529 16 8 -0.000054417 0.000230977 0.000019739 17 1 0.000018939 -0.000039597 0.000136965 18 8 -0.000102141 -0.000054173 -0.000073847 19 8 0.000031298 0.000128175 -0.000006166 20 1 0.000102468 -0.000163931 0.000063879 ------------------------------------------------------------------- Cartesian Forces: Max 0.000230977 RMS 0.000069081 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000279244 RMS 0.000078021 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 9 10 11 12 DE= -1.93D-06 DEPred=-6.39D-06 R= 3.01D-01 Trust test= 3.01D-01 RLast= 5.69D-02 DXMaxT set to 5.91D-01 ITU= 0 1 1 1 1 1 1 -1 0 -1 1 0 Eigenvalues --- 0.00052 0.00392 0.00447 0.00675 0.00775 Eigenvalues --- 0.00911 0.01376 0.01702 0.03232 0.04405 Eigenvalues --- 0.04718 0.05166 0.05629 0.05745 0.05863 Eigenvalues --- 0.07161 0.07250 0.07725 0.08900 0.15381 Eigenvalues --- 0.15991 0.15999 0.16001 0.16012 0.16032 Eigenvalues --- 0.16043 0.16238 0.17056 0.17940 0.18829 Eigenvalues --- 0.20039 0.21526 0.22295 0.28164 0.29838 Eigenvalues --- 0.30473 0.31100 0.33332 0.33525 0.33590 Eigenvalues --- 0.33738 0.33956 0.34033 0.34207 0.34323 Eigenvalues --- 0.34365 0.35019 0.35624 0.36256 0.38799 Eigenvalues --- 0.41035 0.42227 0.52214 0.55110 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-1.13395779D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.53049 0.42559 0.19014 -0.11130 -0.03492 Iteration 1 RMS(Cart)= 0.00314676 RMS(Int)= 0.00002493 Iteration 2 RMS(Cart)= 0.00001029 RMS(Int)= 0.00002308 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002308 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05631 0.00006 0.00004 0.00004 0.00009 2.05640 R2 2.05684 0.00003 -0.00002 0.00007 0.00005 2.05689 R3 2.05637 0.00003 0.00001 0.00004 0.00005 2.05642 R4 2.86717 -0.00008 -0.00011 -0.00002 -0.00013 2.86704 R5 2.07228 0.00005 -0.00004 0.00014 0.00010 2.07239 R6 2.89677 0.00001 -0.00008 0.00003 -0.00005 2.89672 R7 2.67988 0.00007 0.00007 -0.00009 -0.00003 2.67985 R8 2.07118 0.00006 0.00005 0.00012 0.00017 2.07134 R9 2.80084 0.00000 -0.00019 0.00021 0.00003 2.80086 R10 2.72197 0.00004 0.00010 -0.00032 -0.00022 2.72175 R11 2.04170 0.00008 -0.00001 0.00013 0.00012 2.04182 R12 2.80116 -0.00001 0.00012 -0.00017 -0.00005 2.80111 R13 2.05961 0.00002 0.00000 0.00000 0.00000 2.05961 R14 2.06423 0.00006 0.00000 0.00015 0.00015 2.06438 R15 2.07118 0.00005 -0.00004 0.00010 0.00006 2.07123 R16 2.68453 -0.00024 0.00023 -0.00064 -0.00040 2.68413 R17 1.82706 0.00010 0.00005 0.00001 0.00006 1.82713 R18 2.70201 -0.00006 -0.00009 -0.00017 -0.00027 2.70174 R19 1.81801 0.00019 0.00005 0.00010 0.00015 1.81816 A1 1.89850 0.00001 0.00004 -0.00012 -0.00009 1.89841 A2 1.89074 0.00002 0.00007 0.00006 0.00014 1.89088 A3 1.93472 -0.00003 -0.00022 0.00020 -0.00002 1.93470 A4 1.90100 0.00000 0.00002 -0.00002 0.00001 1.90101 A5 1.92424 0.00001 0.00002 -0.00007 -0.00005 1.92419 A6 1.91398 -0.00002 0.00007 -0.00005 0.00001 1.91400 A7 1.93241 0.00004 -0.00007 0.00005 -0.00002 1.93238 A8 1.98751 -0.00011 -0.00038 0.00006 -0.00033 1.98718 A9 1.81229 -0.00008 0.00013 -0.00029 -0.00016 1.81213 A10 1.86670 -0.00003 0.00014 -0.00032 -0.00018 1.86652 A11 1.90264 -0.00001 0.00000 0.00033 0.00033 1.90297 A12 1.96201 0.00019 0.00019 0.00021 0.00040 1.96241 A13 1.89565 0.00005 0.00007 0.00004 0.00011 1.89575 A14 1.97774 -0.00022 -0.00033 -0.00036 -0.00068 1.97706 A15 1.95521 0.00015 -0.00018 0.00042 0.00024 1.95545 A16 1.90510 0.00004 0.00019 -0.00035 -0.00016 1.90494 A17 1.85828 -0.00002 0.00012 0.00011 0.00022 1.85850 A18 1.86772 0.00000 0.00016 0.00016 0.00032 1.86804 A19 2.08547 -0.00001 0.00033 -0.00012 0.00008 2.08556 A20 2.11004 0.00000 -0.00023 0.00012 -0.00023 2.10981 A21 2.08698 0.00002 0.00026 0.00006 0.00020 2.08718 A22 1.94581 0.00000 0.00009 -0.00006 0.00002 1.94583 A23 1.94299 0.00001 -0.00007 0.00002 -0.00005 1.94293 A24 1.94618 0.00001 -0.00001 0.00012 0.00011 1.94629 A25 1.89525 -0.00001 -0.00007 0.00007 0.00000 1.89524 A26 1.87027 0.00000 0.00011 0.00000 0.00011 1.87038 A27 1.85953 -0.00001 -0.00005 -0.00014 -0.00019 1.85934 A28 1.91546 0.00014 -0.00026 0.00034 0.00008 1.91553 A29 1.75060 -0.00018 -0.00059 0.00045 -0.00013 1.75047 A30 1.90153 0.00028 0.00012 0.00032 0.00043 1.90196 A31 1.76237 0.00004 -0.00003 0.00028 0.00026 1.76263 D1 -0.97841 0.00001 -0.00026 -0.00085 -0.00111 -0.97952 D2 1.12568 -0.00007 -0.00040 -0.00119 -0.00160 1.12409 D3 -3.01808 0.00004 -0.00030 -0.00110 -0.00140 -3.01948 D4 -3.08164 0.00002 -0.00018 -0.00078 -0.00096 -3.08260 D5 -0.97756 -0.00007 -0.00032 -0.00112 -0.00144 -0.97900 D6 1.16187 0.00005 -0.00022 -0.00103 -0.00125 1.16062 D7 1.10850 0.00001 -0.00027 -0.00068 -0.00095 1.10755 D8 -3.07060 -0.00007 -0.00041 -0.00102 -0.00143 -3.07203 D9 -0.93117 0.00005 -0.00031 -0.00093 -0.00123 -0.93241 D10 3.08623 0.00007 0.00176 -0.00071 0.00105 3.08728 D11 -1.07678 0.00002 0.00184 -0.00136 0.00048 -1.07630 D12 1.03859 -0.00003 0.00168 -0.00111 0.00057 1.03915 D13 -1.05642 0.00003 0.00152 -0.00084 0.00068 -1.05574 D14 1.06376 -0.00002 0.00160 -0.00150 0.00010 1.06386 D15 -3.10407 -0.00007 0.00144 -0.00124 0.00020 -3.10387 D16 1.03125 0.00011 0.00172 -0.00052 0.00121 1.03246 D17 -3.13175 0.00006 0.00180 -0.00117 0.00063 -3.13113 D18 -1.01639 0.00001 0.00164 -0.00092 0.00072 -1.01567 D19 3.12029 0.00004 -0.00032 0.00053 0.00021 3.12050 D20 1.05992 0.00003 -0.00031 0.00048 0.00017 1.06008 D21 -1.00673 -0.00004 -0.00060 0.00053 -0.00007 -1.00680 D22 0.03443 0.00005 -0.00454 -0.00137 -0.00589 0.02854 D23 3.13596 0.00004 -0.00455 0.00036 -0.00420 3.13176 D24 2.14930 0.00000 -0.00453 -0.00181 -0.00632 2.14298 D25 -1.03236 -0.00001 -0.00454 -0.00008 -0.00463 -1.03699 D26 -2.12946 0.00000 -0.00421 -0.00177 -0.00597 -2.13543 D27 0.97207 -0.00001 -0.00422 -0.00004 -0.00428 0.96779 D28 1.44048 0.00018 0.00286 -0.00019 0.00268 1.44316 D29 -0.62942 0.00004 0.00281 -0.00053 0.00228 -0.62715 D30 -2.66505 0.00001 0.00245 -0.00025 0.00219 -2.66286 D31 2.66510 0.00003 -0.00010 0.00295 0.00283 2.66793 D32 0.54575 0.00003 -0.00002 0.00289 0.00286 0.54861 D33 -1.52841 0.00003 0.00010 0.00298 0.00306 -1.52535 D34 -0.51659 0.00002 -0.00017 0.00467 0.00452 -0.51207 D35 -2.63593 0.00002 -0.00009 0.00462 0.00454 -2.63139 D36 1.57308 0.00002 0.00002 0.00471 0.00475 1.57783 D37 1.69906 0.00006 -0.00105 0.00089 -0.00016 1.69890 D38 1.94541 0.00014 0.00825 0.00164 0.00989 1.95530 Item Value Threshold Converged? Maximum Force 0.000279 0.000450 YES RMS Force 0.000078 0.000300 YES Maximum Displacement 0.012572 0.001800 NO RMS Displacement 0.003144 0.001200 NO Predicted change in Energy=-1.854745D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.158957 2.605993 0.827168 2 6 0 -0.697211 1.938048 0.897890 3 1 0 -0.644901 1.400432 1.842862 4 1 0 -1.603431 2.540368 0.884307 5 6 0 -0.716599 0.960334 -0.262074 6 1 0 -0.708780 1.494462 -1.219836 7 6 0 0.473992 -0.005020 -0.279198 8 1 0 0.345792 -0.704014 -1.113719 9 6 0 1.781401 0.679790 -0.415187 10 1 0 1.814350 1.758714 -0.462952 11 6 0 3.046239 -0.092758 -0.437807 12 1 0 3.824347 0.431421 -0.992481 13 1 0 2.901920 -1.078016 -0.887064 14 1 0 3.430386 -0.264681 0.574220 15 8 0 -1.956720 0.287784 -0.117757 16 8 0 -2.118849 -0.651399 -1.170906 17 1 0 -1.826535 -1.459692 -0.728118 18 8 0 0.538895 -0.804367 0.917158 19 8 0 -0.346990 -1.918196 0.780659 20 1 0 0.279883 -2.646651 0.735072 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088199 0.000000 3 H 1.769520 1.088457 0.000000 4 H 1.764535 1.088213 1.771175 0.000000 5 C 2.158990 1.517174 2.151646 2.144100 0.000000 6 H 2.485697 2.163716 3.064807 2.514307 1.096659 7 C 2.853187 2.555928 2.780352 3.485460 1.532876 8 H 3.841626 3.480649 3.761853 4.279906 2.150356 9 C 2.808206 3.074232 3.391910 4.075232 2.518363 10 H 2.263319 2.862165 3.390141 3.755970 2.661478 11 C 4.149676 4.463371 4.588637 5.504614 3.911373 12 H 4.634109 5.127174 5.380737 6.118069 4.629626 13 H 4.902485 5.023590 5.116165 6.043894 4.199901 14 H 4.359702 4.689759 4.581487 5.770942 4.404264 15 O 3.277661 2.311119 2.608233 2.490599 1.418115 16 O 4.448741 3.606412 3.932598 3.831049 2.321629 17 H 4.784442 3.932418 4.023246 4.318584 2.702902 18 O 3.432638 3.008183 2.668228 3.972139 2.465973 19 O 4.552629 3.873889 3.497187 4.633377 3.083803 20 H 5.254843 4.690489 4.296662 5.520354 3.872676 6 7 8 9 10 6 H 0.000000 7 C 2.128895 0.000000 8 H 2.440631 1.096108 0.000000 9 C 2.740830 1.482152 2.112779 0.000000 10 H 2.647430 2.222854 2.940270 1.080483 0.000000 11 C 4.151025 2.578626 2.850071 1.482282 2.223990 12 H 4.661651 3.453134 3.661183 2.137425 2.466211 13 H 4.445845 2.723171 2.593268 2.137315 3.067527 14 H 4.842099 3.088044 3.543568 2.142453 2.789521 15 O 2.056211 2.453601 2.697623 3.770369 4.062482 16 O 2.568152 2.817050 2.465866 4.189883 4.666893 17 H 3.196590 2.758627 2.332111 4.206246 4.866671 18 O 3.377580 1.440290 2.042503 2.349827 3.178187 19 O 3.972292 2.336141 2.354327 3.565057 4.442705 20 H 4.684862 2.836307 2.682576 3.826600 4.816336 11 12 13 14 15 11 C 0.000000 12 H 1.089899 0.000000 13 H 1.092425 1.772113 0.000000 14 H 1.096050 1.759066 1.753894 0.000000 15 O 5.027608 5.848634 5.105255 5.459393 0.000000 16 O 5.246679 6.043667 5.046849 5.830011 1.420378 17 H 5.069192 5.964786 4.746496 5.546112 1.855576 18 O 2.937532 3.996009 2.985631 2.961350 2.914092 19 O 4.041150 5.105368 3.747349 4.128596 2.874845 20 H 3.943443 5.002219 3.459339 3.952889 3.786901 16 17 18 19 20 16 O 0.000000 17 H 0.966875 0.000000 18 O 3.383343 2.954935 0.000000 19 O 2.924528 2.162334 1.429699 0.000000 20 H 3.656186 2.826091 1.869292 0.962130 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.127467 2.605564 0.825039 2 6 0 -0.717780 1.925136 0.907215 3 1 0 -0.645883 1.389799 1.852194 4 1 0 -1.632919 2.513964 0.903998 5 6 0 -0.736964 0.945469 -0.251103 6 1 0 -0.748849 1.478188 -1.209607 7 6 0 0.467493 -0.002192 -0.281608 8 1 0 0.339395 -0.704282 -1.113542 9 6 0 1.762842 0.701675 -0.434633 10 1 0 1.779217 1.780894 -0.484255 11 6 0 3.038609 -0.052112 -0.471810 12 1 0 3.801981 0.482672 -1.036743 13 1 0 2.903379 -1.040083 -0.917925 14 1 0 3.437692 -0.216784 0.535633 15 8 0 -1.965118 0.254869 -0.090596 16 8 0 -2.126272 -0.688219 -1.140399 17 1 0 -1.816589 -1.491422 -0.700161 18 8 0 0.558951 -0.798660 0.914932 19 8 0 -0.311953 -1.925680 0.790871 20 1 0 0.325031 -2.644851 0.738538 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0820143 1.2008060 0.9714870 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 510.2872065474 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 = 510.2756175860 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.11D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-15-p171.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000476 -0.000331 -0.000124 Ang= -0.07 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7550 S= 0.5025 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) = -497.835577305 A.U. after 10 cycles NFock= 10 Conv=0.40D-08 -V/T= 2.0057 = 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 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 0.000027352 0.000007610 -0.000008067 2 6 0.000003768 -0.000009444 -0.000020240 3 1 -0.000003747 -0.000010501 0.000014401 4 1 -0.000017753 0.000002991 -0.000000442 5 6 0.000001104 0.000027015 0.000023806 6 1 0.000008851 0.000004132 -0.000015729 7 6 -0.000040224 -0.000085719 0.000085887 8 1 0.000006365 0.000003685 -0.000027979 9 6 0.000034183 -0.000016693 0.000000994 10 1 -0.000027709 0.000026854 -0.000010713 11 6 0.000002074 0.000044451 -0.000015981 12 1 0.000012458 0.000012651 0.000020800 13 1 0.000012704 -0.000019036 -0.000033814 14 1 -0.000006971 -0.000033825 0.000022887 15 8 -0.000006855 -0.000049173 -0.000037617 16 8 -0.000021426 0.000067350 -0.000011623 17 1 0.000002880 -0.000047941 0.000043032 18 8 0.000011297 0.000033988 -0.000004943 19 8 -0.000050062 0.000074173 -0.000022410 20 1 0.000051710 -0.000032570 -0.000002250 ------------------------------------------------------------------- Cartesian Forces: Max 0.000085887 RMS 0.000030823 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000080566 RMS 0.000024759 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 9 10 11 12 13 DE= -1.80D-06 DEPred=-1.85D-06 R= 9.69D-01 TightC=F SS= 1.41D+00 RLast= 1.98D-02 DXNew= 9.9385D-01 5.9489D-02 Trust test= 9.69D-01 RLast= 1.98D-02 DXMaxT set to 5.91D-01 ITU= 1 0 1 1 1 1 1 1 -1 0 -1 1 0 Eigenvalues --- 0.00072 0.00392 0.00466 0.00632 0.00774 Eigenvalues --- 0.00829 0.01440 0.01696 0.03218 0.04358 Eigenvalues --- 0.04744 0.05162 0.05626 0.05745 0.05774 Eigenvalues --- 0.07161 0.07249 0.07718 0.08944 0.15480 Eigenvalues --- 0.15990 0.15999 0.16003 0.16017 0.16027 Eigenvalues --- 0.16042 0.16269 0.17303 0.17803 0.18879 Eigenvalues --- 0.20178 0.21544 0.21959 0.28164 0.29569 Eigenvalues --- 0.30436 0.31564 0.33336 0.33524 0.33643 Eigenvalues --- 0.33820 0.33942 0.34067 0.34200 0.34309 Eigenvalues --- 0.34368 0.35101 0.35684 0.36251 0.39336 Eigenvalues --- 0.41130 0.44357 0.52299 0.54406 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-1.61909731D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.04423 -0.08176 0.05516 -0.04657 0.02894 Iteration 1 RMS(Cart)= 0.00231469 RMS(Int)= 0.00000606 Iteration 2 RMS(Cart)= 0.00000573 RMS(Int)= 0.00000274 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000274 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05640 0.00003 0.00000 0.00006 0.00006 2.05646 R2 2.05689 0.00002 0.00000 0.00003 0.00004 2.05692 R3 2.05642 0.00002 0.00000 0.00003 0.00003 2.05645 R4 2.86704 -0.00001 0.00000 -0.00003 -0.00004 2.86700 R5 2.07239 0.00002 0.00000 0.00005 0.00005 2.07244 R6 2.89672 0.00000 0.00002 -0.00005 -0.00003 2.89669 R7 2.67985 0.00004 0.00001 0.00004 0.00005 2.67990 R8 2.07134 0.00002 -0.00002 0.00006 0.00004 2.07138 R9 2.80086 0.00003 0.00001 0.00015 0.00016 2.80102 R10 2.72175 -0.00006 0.00004 -0.00022 -0.00019 2.72156 R11 2.04182 0.00003 0.00001 0.00008 0.00009 2.04190 R12 2.80111 0.00002 -0.00001 0.00003 0.00001 2.80112 R13 2.05961 0.00000 0.00001 -0.00002 -0.00001 2.05960 R14 2.06438 0.00003 0.00000 0.00011 0.00011 2.06449 R15 2.07123 0.00002 0.00001 0.00005 0.00006 2.07130 R16 2.68413 -0.00004 -0.00004 -0.00014 -0.00018 2.68394 R17 1.82713 0.00006 0.00000 0.00004 0.00004 1.82717 R18 2.70174 -0.00003 -0.00001 0.00006 0.00005 2.70179 R19 1.81816 0.00006 0.00001 0.00006 0.00007 1.81823 A1 1.89841 0.00001 0.00002 -0.00003 -0.00001 1.89840 A2 1.89088 0.00001 -0.00002 0.00010 0.00008 1.89096 A3 1.93470 -0.00002 0.00001 -0.00003 -0.00001 1.93468 A4 1.90101 0.00000 0.00000 0.00000 0.00000 1.90100 A5 1.92419 0.00000 0.00001 -0.00005 -0.00003 1.92416 A6 1.91400 0.00000 -0.00002 0.00001 -0.00002 1.91398 A7 1.93238 0.00001 -0.00003 -0.00004 -0.00007 1.93231 A8 1.98718 -0.00002 0.00002 -0.00011 -0.00009 1.98709 A9 1.81213 0.00000 -0.00002 0.00002 0.00001 1.81213 A10 1.86652 -0.00001 -0.00001 -0.00019 -0.00020 1.86632 A11 1.90297 0.00000 0.00001 0.00003 0.00003 1.90300 A12 1.96241 0.00003 0.00003 0.00031 0.00034 1.96275 A13 1.89575 0.00000 0.00003 0.00007 0.00010 1.89585 A14 1.97706 -0.00004 0.00000 -0.00043 -0.00043 1.97663 A15 1.95545 0.00001 0.00004 0.00012 0.00016 1.95561 A16 1.90494 0.00001 -0.00003 0.00008 0.00004 1.90498 A17 1.85850 0.00001 0.00003 0.00033 0.00036 1.85886 A18 1.86804 0.00001 -0.00006 -0.00012 -0.00018 1.86786 A19 2.08556 -0.00005 0.00000 -0.00033 -0.00031 2.08524 A20 2.10981 0.00004 0.00000 0.00021 0.00023 2.11005 A21 2.08718 0.00001 -0.00007 0.00013 0.00008 2.08726 A22 1.94583 0.00000 -0.00001 0.00004 0.00003 1.94586 A23 1.94293 0.00001 0.00002 0.00005 0.00007 1.94301 A24 1.94629 0.00000 -0.00002 0.00006 0.00004 1.94633 A25 1.89524 -0.00001 0.00000 -0.00004 -0.00004 1.89521 A26 1.87038 0.00000 -0.00003 0.00004 0.00001 1.87039 A27 1.85934 -0.00001 0.00004 -0.00016 -0.00013 1.85921 A28 1.91553 0.00008 0.00005 0.00016 0.00021 1.91575 A29 1.75047 -0.00002 -0.00003 0.00010 0.00006 1.75053 A30 1.90196 -0.00008 0.00005 -0.00003 0.00002 1.90199 A31 1.76263 -0.00003 0.00001 -0.00007 -0.00006 1.76256 D1 -0.97952 0.00000 0.00025 -0.00058 -0.00033 -0.97985 D2 1.12409 -0.00001 0.00023 -0.00094 -0.00071 1.12338 D3 -3.01948 0.00000 0.00026 -0.00060 -0.00034 -3.01982 D4 -3.08260 0.00001 0.00021 -0.00050 -0.00029 -3.08289 D5 -0.97900 -0.00001 0.00019 -0.00086 -0.00067 -0.97967 D6 1.16062 0.00000 0.00022 -0.00052 -0.00030 1.16033 D7 1.10755 0.00001 0.00022 -0.00047 -0.00025 1.10730 D8 -3.07203 -0.00001 0.00020 -0.00083 -0.00063 -3.07266 D9 -0.93241 0.00001 0.00023 -0.00050 -0.00026 -0.93267 D10 3.08728 0.00002 0.00053 0.00056 0.00109 3.08838 D11 -1.07630 0.00001 0.00050 0.00043 0.00093 -1.07537 D12 1.03915 0.00000 0.00045 0.00004 0.00050 1.03965 D13 -1.05574 0.00001 0.00050 0.00030 0.00080 -1.05495 D14 1.06386 0.00000 0.00047 0.00016 0.00063 1.06449 D15 -3.10387 -0.00001 0.00042 -0.00022 0.00020 -3.10367 D16 1.03246 0.00002 0.00052 0.00039 0.00091 1.03336 D17 -3.13113 0.00001 0.00049 0.00026 0.00075 -3.13038 D18 -1.01567 0.00000 0.00044 -0.00013 0.00031 -1.01536 D19 3.12050 0.00001 0.00001 -0.00075 -0.00074 3.11976 D20 1.06008 0.00001 0.00005 -0.00073 -0.00068 1.05941 D21 -1.00680 0.00000 0.00004 -0.00070 -0.00066 -1.00745 D22 0.02854 0.00002 0.00188 -0.00005 0.00183 0.03037 D23 3.13176 0.00001 0.00117 0.00058 0.00174 3.13351 D24 2.14298 0.00000 0.00189 -0.00019 0.00170 2.14467 D25 -1.03699 0.00000 0.00117 0.00044 0.00161 -1.03538 D26 -2.13543 0.00003 0.00188 0.00017 0.00205 -2.13339 D27 0.96779 0.00002 0.00116 0.00079 0.00196 0.96975 D28 1.44316 0.00002 0.00039 -0.00056 -0.00017 1.44299 D29 -0.62715 0.00000 0.00032 -0.00091 -0.00060 -0.62774 D30 -2.66286 -0.00002 0.00037 -0.00111 -0.00074 -2.66360 D31 2.66793 0.00003 0.00000 0.00437 0.00438 2.67231 D32 0.54861 0.00003 -0.00001 0.00436 0.00435 0.55296 D33 -1.52535 0.00003 -0.00006 0.00449 0.00444 -1.52092 D34 -0.51207 0.00002 -0.00071 0.00499 0.00428 -0.50779 D35 -2.63139 0.00002 -0.00072 0.00497 0.00425 -2.62714 D36 1.57783 0.00003 -0.00077 0.00511 0.00434 1.58217 D37 1.69890 0.00004 -0.00051 0.00125 0.00074 1.69964 D38 1.95530 0.00000 0.00113 -0.00106 0.00008 1.95538 Item Value Threshold Converged? Maximum Force 0.000081 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.011501 0.001800 NO RMS Displacement 0.002315 0.001200 NO Predicted change in Energy=-5.437439D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.159818 2.605686 0.825968 2 6 0 -0.696819 1.938320 0.896963 3 1 0 -0.645071 1.401340 1.842351 4 1 0 -1.602711 2.541146 0.882704 5 6 0 -0.716491 0.959763 -0.262258 6 1 0 -0.708402 1.493257 -1.220402 7 6 0 0.474056 -0.005634 -0.278753 8 1 0 0.346395 -0.704632 -1.113379 9 6 0 1.781332 0.679720 -0.414191 10 1 0 1.813685 1.758782 -0.460239 11 6 0 3.046523 -0.092214 -0.438463 12 1 0 3.825496 0.435142 -0.988880 13 1 0 2.903514 -1.075230 -0.893151 14 1 0 3.428828 -0.269382 0.573393 15 8 0 -1.956889 0.287760 -0.117527 16 8 0 -2.119984 -0.651466 -1.170357 17 1 0 -1.828592 -1.460012 -0.727371 18 8 0 0.538872 -0.804550 0.917775 19 8 0 -0.347142 -1.918358 0.781664 20 1 0 0.279727 -2.646887 0.736389 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088231 0.000000 3 H 1.769557 1.088477 0.000000 4 H 1.764622 1.088228 1.771201 0.000000 5 C 2.158986 1.517153 2.151620 2.144083 0.000000 6 H 2.485747 2.163666 3.064786 2.514142 1.096687 7 C 2.852745 2.555820 2.780486 3.485402 1.532862 8 H 3.841105 3.480656 3.762242 4.280004 2.150429 9 C 2.806537 3.073180 3.391187 4.074136 2.518060 10 H 2.259834 2.859522 3.387501 3.753311 2.660718 11 C 4.148556 4.463076 4.589192 5.504129 3.911264 12 H 4.630565 5.125162 5.379161 6.115841 4.629563 13 H 4.902284 5.024778 5.119455 6.044658 4.200436 14 H 4.360761 4.690374 4.582381 5.771578 4.403723 15 O 3.277715 2.311128 2.608073 2.490713 1.418140 16 O 4.448804 3.606411 3.932656 3.830848 2.321744 17 H 4.785033 3.932942 4.023869 4.318868 2.703407 18 O 3.432466 3.008438 2.668803 3.972566 2.466011 19 O 4.552576 3.874214 3.497744 4.633987 3.083792 20 H 5.254705 4.690794 4.297271 5.520929 3.872682 6 7 8 9 10 6 H 0.000000 7 C 2.128752 0.000000 8 H 2.440240 1.096128 0.000000 9 C 2.740546 1.482236 2.112898 0.000000 10 H 2.647504 2.222771 2.940739 1.080529 0.000000 11 C 4.150255 2.578874 2.849783 1.482289 2.224084 12 H 4.661485 3.454087 3.663159 2.137450 2.465536 13 H 4.444115 2.724662 2.593203 2.137415 3.067045 14 H 4.841618 3.086485 3.540626 2.142512 2.791152 15 O 2.056278 2.453888 2.698459 3.770403 4.061846 16 O 2.568055 2.817995 2.467609 4.190955 4.667688 17 H 3.196828 2.760192 2.334560 4.208098 4.868078 18 O 3.377486 1.440190 2.042698 2.349659 3.177222 19 O 3.972141 2.336100 2.354849 3.565176 4.442168 20 H 4.684680 2.836281 2.682990 3.826874 4.816104 11 12 13 14 15 11 C 0.000000 12 H 1.089891 0.000000 13 H 1.092481 1.772129 0.000000 14 H 1.096083 1.759090 1.753881 0.000000 15 O 5.028073 5.849527 5.107137 5.458363 0.000000 16 O 5.247974 6.046684 5.048955 5.828890 1.420281 17 H 5.071597 5.968979 4.750617 5.545273 1.855553 18 O 2.938557 3.996758 2.990694 2.959197 2.914415 19 O 4.042335 5.107318 3.752683 4.125584 2.875203 20 H 3.944844 5.004791 3.465510 3.949168 3.787318 16 17 18 19 20 16 O 0.000000 17 H 0.966898 0.000000 18 O 3.384264 2.956522 0.000000 19 O 2.925469 2.163785 1.429725 0.000000 20 H 3.657321 2.827768 1.869294 0.962168 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.129329 2.604822 0.825118 2 6 0 -0.716632 1.925219 0.907184 3 1 0 -0.645487 1.389941 1.852276 4 1 0 -1.631251 2.514881 0.903628 5 6 0 -0.736431 0.945378 -0.250950 6 1 0 -0.747856 1.478023 -1.209533 7 6 0 0.467654 -0.002736 -0.281376 8 1 0 0.339842 -0.704298 -1.113824 9 6 0 1.763118 0.701302 -0.433450 10 1 0 1.779300 1.780675 -0.480726 11 6 0 3.038942 -0.052297 -0.472721 12 1 0 3.803372 0.485734 -1.033107 13 1 0 2.904569 -1.037709 -0.924852 14 1 0 3.436201 -0.222962 0.534482 15 8 0 -1.965108 0.255665 -0.090418 16 8 0 -2.127562 -0.686820 -1.140432 17 1 0 -1.819079 -1.490651 -0.700447 18 8 0 0.558744 -0.799494 0.914879 19 8 0 -0.312684 -1.926114 0.790563 20 1 0 0.324046 -2.645553 0.738125 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0819409 1.2005371 0.9712428 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 510.2601448534 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 = 510.2485566580 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.11D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-15-p171.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000197 -0.000037 0.000181 Ang= -0.03 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7550 S= 0.5025 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) = -497.835578108 A.U. after 8 cycles NFock= 8 Conv=0.93D-08 -V/T= 2.0057 = 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 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 -0.000009448 0.000000077 0.000002332 2 6 -0.000010034 0.000000646 0.000002687 3 1 -0.000002038 -0.000002401 0.000007629 4 1 -0.000004794 0.000000697 0.000003323 5 6 -0.000016355 0.000036925 -0.000015070 6 1 -0.000007245 -0.000001946 -0.000002079 7 6 -0.000003469 -0.000056421 0.000055912 8 1 0.000000480 -0.000010729 0.000001321 9 6 0.000024560 0.000017167 -0.000032462 10 1 0.000000860 -0.000016979 -0.000017614 11 6 0.000012891 0.000033217 0.000001876 12 1 -0.000004956 0.000003915 0.000019068 13 1 0.000004873 -0.000007358 -0.000027809 14 1 -0.000022725 -0.000028544 0.000010350 15 8 0.000015128 0.000002561 0.000024440 16 8 0.000023209 0.000000689 -0.000031616 17 1 0.000009050 -0.000012697 0.000021072 18 8 -0.000005251 -0.000004608 0.000005004 19 8 -0.000026592 0.000050759 -0.000025843 20 1 0.000021856 -0.000004969 -0.000002522 ------------------------------------------------------------------- Cartesian Forces: Max 0.000056421 RMS 0.000019482 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000100622 RMS 0.000023975 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 9 10 11 12 13 14 DE= -8.04D-07 DEPred=-5.44D-07 R= 1.48D+00 Trust test= 1.48D+00 RLast= 1.20D-02 DXMaxT set to 5.91D-01 ITU= 0 1 0 1 1 1 1 1 1 -1 0 -1 1 0 Eigenvalues --- 0.00058 0.00194 0.00400 0.00536 0.00737 Eigenvalues --- 0.00823 0.01413 0.01734 0.03195 0.04566 Eigenvalues --- 0.04752 0.05179 0.05637 0.05745 0.06221 Eigenvalues --- 0.07167 0.07254 0.07824 0.08944 0.15620 Eigenvalues --- 0.15987 0.15997 0.16004 0.16014 0.16033 Eigenvalues --- 0.16144 0.16309 0.17664 0.17913 0.18882 Eigenvalues --- 0.20243 0.21817 0.23580 0.29096 0.30162 Eigenvalues --- 0.31372 0.32495 0.33360 0.33581 0.33656 Eigenvalues --- 0.33891 0.33991 0.34169 0.34265 0.34373 Eigenvalues --- 0.34690 0.35476 0.36154 0.36588 0.39870 Eigenvalues --- 0.41607 0.50925 0.52368 0.56727 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-1.62470591D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.90177 -0.39294 -0.34012 -0.16168 -0.00704 Iteration 1 RMS(Cart)= 0.00525116 RMS(Int)= 0.00003075 Iteration 2 RMS(Cart)= 0.00003192 RMS(Int)= 0.00000154 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000154 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05646 -0.00001 0.00008 -0.00002 0.00006 2.05652 R2 2.05692 0.00001 0.00005 0.00002 0.00008 2.05700 R3 2.05645 0.00000 0.00004 0.00000 0.00003 2.05649 R4 2.86700 0.00001 -0.00007 0.00003 -0.00004 2.86696 R5 2.07244 0.00000 0.00010 0.00001 0.00012 2.07255 R6 2.89669 0.00002 -0.00005 0.00011 0.00006 2.89675 R7 2.67990 -0.00003 -0.00001 -0.00012 -0.00014 2.67976 R8 2.07138 0.00001 0.00016 0.00005 0.00021 2.07159 R9 2.80102 0.00002 0.00018 0.00019 0.00037 2.80140 R10 2.72156 -0.00004 -0.00042 -0.00035 -0.00077 2.72079 R11 2.04190 -0.00002 0.00013 -0.00005 0.00008 2.04198 R12 2.80112 -0.00001 -0.00004 -0.00006 -0.00010 2.80102 R13 2.05960 -0.00001 -0.00004 -0.00012 -0.00016 2.05943 R14 2.06449 0.00002 0.00019 0.00016 0.00035 2.06484 R15 2.07130 0.00000 0.00006 0.00002 0.00008 2.07138 R16 2.68394 0.00001 -0.00039 -0.00013 -0.00052 2.68342 R17 1.82717 0.00002 0.00004 0.00003 0.00007 1.82724 R18 2.70179 -0.00003 -0.00005 0.00003 -0.00002 2.70177 R19 1.81823 0.00002 0.00011 0.00004 0.00015 1.81838 A1 1.89840 0.00000 -0.00012 -0.00004 -0.00016 1.89824 A2 1.89096 0.00000 0.00019 0.00005 0.00024 1.89119 A3 1.93468 0.00001 0.00000 0.00007 0.00007 1.93476 A4 1.90100 0.00000 0.00001 -0.00004 -0.00003 1.90097 A5 1.92416 0.00000 -0.00011 -0.00005 -0.00016 1.92399 A6 1.91398 0.00000 0.00003 0.00001 0.00005 1.91403 A7 1.93231 -0.00001 -0.00002 0.00021 0.00018 1.93249 A8 1.98709 0.00006 -0.00022 0.00033 0.00011 1.98720 A9 1.81213 0.00001 -0.00008 -0.00007 -0.00015 1.81198 A10 1.86632 0.00000 -0.00031 -0.00007 -0.00038 1.86594 A11 1.90300 0.00002 0.00019 -0.00012 0.00007 1.90308 A12 1.96275 -0.00007 0.00048 -0.00029 0.00019 1.96294 A13 1.89585 -0.00001 0.00009 -0.00010 -0.00001 1.89584 A14 1.97663 0.00005 -0.00074 -0.00001 -0.00075 1.97587 A15 1.95561 -0.00004 0.00033 0.00015 0.00048 1.95608 A16 1.90498 -0.00002 -0.00004 -0.00012 -0.00016 1.90482 A17 1.85886 0.00001 0.00036 0.00010 0.00045 1.85932 A18 1.86786 0.00001 0.00007 -0.00002 0.00006 1.86792 A19 2.08524 0.00001 -0.00037 -0.00030 -0.00068 2.08456 A20 2.11005 -0.00002 0.00019 0.00011 0.00028 2.11033 A21 2.08726 0.00001 0.00030 0.00021 0.00050 2.08777 A22 1.94586 0.00000 0.00003 0.00008 0.00010 1.94597 A23 1.94301 0.00000 0.00000 -0.00001 -0.00001 1.94300 A24 1.94633 -0.00001 0.00016 0.00000 0.00016 1.94649 A25 1.89521 0.00000 -0.00001 -0.00007 -0.00009 1.89512 A26 1.87039 0.00001 0.00012 0.00026 0.00039 1.87078 A27 1.85921 0.00000 -0.00031 -0.00026 -0.00057 1.85864 A28 1.91575 -0.00007 0.00024 -0.00021 0.00003 1.91578 A29 1.75053 -0.00003 0.00018 -0.00020 -0.00002 1.75051 A30 1.90199 -0.00010 0.00016 -0.00026 -0.00010 1.90188 A31 1.76256 -0.00002 0.00007 -0.00018 -0.00011 1.76246 D1 -0.97985 0.00000 -0.00160 -0.00047 -0.00207 -0.98192 D2 1.12338 0.00003 -0.00218 -0.00017 -0.00235 1.12102 D3 -3.01982 -0.00002 -0.00177 -0.00039 -0.00216 -3.02197 D4 -3.08289 0.00000 -0.00138 -0.00043 -0.00181 -3.08470 D5 -0.97967 0.00003 -0.00195 -0.00013 -0.00209 -0.98176 D6 1.16033 -0.00002 -0.00154 -0.00035 -0.00190 1.15843 D7 1.10730 0.00000 -0.00135 -0.00035 -0.00170 1.10560 D8 -3.07266 0.00003 -0.00192 -0.00006 -0.00198 -3.07464 D9 -0.93267 -0.00002 -0.00151 -0.00028 -0.00179 -0.93445 D10 3.08838 -0.00002 0.00050 -0.00089 -0.00039 3.08798 D11 -1.07537 -0.00001 0.00002 -0.00112 -0.00110 -1.07647 D12 1.03965 0.00001 -0.00019 -0.00104 -0.00122 1.03843 D13 -1.05495 0.00000 0.00010 -0.00046 -0.00036 -1.05531 D14 1.06449 0.00001 -0.00038 -0.00069 -0.00107 1.06342 D15 -3.10367 0.00003 -0.00058 -0.00061 -0.00119 -3.10486 D16 1.03336 -0.00002 0.00041 -0.00082 -0.00041 1.03296 D17 -3.13038 -0.00001 -0.00006 -0.00105 -0.00112 -3.13150 D18 -1.01536 0.00001 -0.00027 -0.00097 -0.00124 -1.01660 D19 3.11976 0.00001 -0.00047 0.00132 0.00085 3.12061 D20 1.05941 0.00001 -0.00049 0.00117 0.00069 1.06009 D21 -1.00745 0.00005 -0.00052 0.00151 0.00099 -1.00646 D22 0.03037 0.00000 -0.00533 0.00093 -0.00440 0.02598 D23 3.13351 0.00000 -0.00244 0.00140 -0.00104 3.13247 D24 2.14467 0.00001 -0.00574 0.00071 -0.00502 2.13965 D25 -1.03538 0.00000 -0.00285 0.00118 -0.00167 -1.03705 D26 -2.13339 0.00002 -0.00531 0.00076 -0.00455 -2.13793 D27 0.96975 0.00001 -0.00242 0.00123 -0.00119 0.96856 D28 1.44299 -0.00003 0.00017 -0.00092 -0.00075 1.44224 D29 -0.62774 0.00000 -0.00034 -0.00095 -0.00129 -0.62903 D30 -2.66360 0.00001 -0.00051 -0.00084 -0.00135 -2.66495 D31 2.67231 0.00002 0.00567 0.00888 0.01454 2.68685 D32 0.55296 0.00003 0.00567 0.00892 0.01459 0.56755 D33 -1.52092 0.00003 0.00595 0.00926 0.01521 -1.50570 D34 -0.50779 0.00002 0.00854 0.00933 0.01788 -0.48991 D35 -2.62714 0.00002 0.00854 0.00938 0.01792 -2.60921 D36 1.58217 0.00003 0.00883 0.00972 0.01855 1.60072 D37 1.69964 0.00000 0.00117 0.00027 0.00144 1.70108 D38 1.95538 0.00000 0.00225 0.00358 0.00583 1.96120 Item Value Threshold Converged? Maximum Force 0.000101 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.023464 0.001800 NO RMS Displacement 0.005251 0.001200 NO Predicted change in Energy=-1.234561D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.161679 2.603626 0.827418 2 6 0 -0.696455 1.937977 0.896921 3 1 0 -0.647096 1.400692 1.842309 4 1 0 -1.601247 2.542455 0.881461 5 6 0 -0.716256 0.959516 -0.262350 6 1 0 -0.707622 1.492921 -1.220610 7 6 0 0.473992 -0.006299 -0.278910 8 1 0 0.345908 -0.705470 -1.113470 9 6 0 1.781056 0.679611 -0.415743 10 1 0 1.811847 1.758545 -0.466606 11 6 0 3.046818 -0.091317 -0.439096 12 1 0 3.829492 0.442262 -0.977976 13 1 0 2.907719 -1.069566 -0.905567 14 1 0 3.421603 -0.279918 0.573554 15 8 0 -1.956954 0.288182 -0.117795 16 8 0 -2.119885 -0.651593 -1.169791 17 1 0 -1.830351 -1.460186 -0.725595 18 8 0 0.539961 -0.804334 0.917653 19 8 0 -0.347112 -1.917509 0.783369 20 1 0 0.279046 -2.647044 0.743060 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088261 0.000000 3 H 1.769511 1.088517 0.000000 4 H 1.764814 1.088247 1.771230 0.000000 5 C 2.159042 1.517131 2.151512 2.144110 0.000000 6 H 2.486718 2.163824 3.064904 2.513720 1.096749 7 C 2.851879 2.555921 2.781372 3.485574 1.532894 8 H 3.840717 3.480805 3.762791 4.280208 2.150530 9 C 2.805293 3.073212 3.393328 4.073438 2.517627 10 H 2.260910 2.860591 3.391982 3.752467 2.659224 11 C 4.146179 4.462629 4.590849 5.503192 3.911037 12 H 4.624262 5.122167 5.377028 6.112384 4.630712 13 H 4.902684 5.028354 5.127348 6.047391 4.202868 14 H 4.359631 4.688499 4.581320 5.769715 4.399637 15 O 3.277699 2.310915 2.606801 2.491343 1.418068 16 O 4.448689 3.606013 3.931123 3.831262 2.321486 17 H 4.784830 3.932657 4.022293 4.319289 2.703842 18 O 3.430078 3.008226 2.669500 3.973295 2.466101 19 O 4.549888 3.872946 3.495970 4.633979 3.083354 20 H 5.252659 4.690170 4.295376 5.521373 3.874113 6 7 8 9 10 6 H 0.000000 7 C 2.128537 0.000000 8 H 2.440149 1.096237 0.000000 9 C 2.739124 1.482435 2.113036 0.000000 10 H 2.643255 2.222558 2.939180 1.080572 0.000000 11 C 4.149263 2.579209 2.850767 1.482237 2.224387 12 H 4.663492 3.456773 3.670286 2.137412 2.462721 13 H 4.442553 2.728784 2.595893 2.137502 3.064610 14 H 4.838644 3.080580 3.533700 2.142615 2.797960 15 O 2.056314 2.454012 2.698497 3.770240 4.060480 16 O 2.568270 2.817494 2.467025 4.190231 4.664949 17 H 3.197875 2.761034 2.335839 4.209156 4.867536 18 O 3.377278 1.439782 2.042765 2.349543 3.178398 19 O 3.972019 2.335673 2.355273 3.565389 4.442625 20 H 4.687091 2.838302 2.687170 3.829555 4.818920 11 12 13 14 15 11 C 0.000000 12 H 1.089806 0.000000 13 H 1.092664 1.772154 0.000000 14 H 1.096127 1.759307 1.753687 0.000000 15 O 5.028417 5.852060 5.111663 5.452483 0.000000 16 O 5.248108 6.052140 5.051863 5.821124 1.420007 17 H 5.073722 5.976355 4.757549 5.537493 1.855327 18 O 2.938280 3.996051 3.000126 2.949114 2.915531 19 O 4.043285 5.110271 3.763700 4.114479 2.875545 20 H 3.948391 5.011131 3.480852 3.937979 3.788973 16 17 18 19 20 16 O 0.000000 17 H 0.966934 0.000000 18 O 3.384602 2.957834 0.000000 19 O 2.925765 2.164743 1.429717 0.000000 20 H 3.660012 2.831101 1.869262 0.962247 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.131369 2.601789 0.829327 2 6 0 -0.716288 1.923962 0.908960 3 1 0 -0.647903 1.387332 1.853535 4 1 0 -1.629727 2.515478 0.904554 5 6 0 -0.736082 0.945445 -0.250264 6 1 0 -0.746583 1.479024 -1.208408 7 6 0 0.467530 -0.003297 -0.281410 8 1 0 0.339397 -0.704132 -1.114565 9 6 0 1.762941 0.701197 -0.433762 10 1 0 1.777731 1.780467 -0.484689 11 6 0 3.039193 -0.051599 -0.472555 12 1 0 3.807640 0.493145 -1.020660 13 1 0 2.908454 -1.031681 -0.937594 14 1 0 3.428785 -0.234948 0.535461 15 8 0 -1.965253 0.256471 -0.090984 16 8 0 -2.127413 -0.685418 -1.141209 17 1 0 -1.821056 -1.489848 -0.700754 18 8 0 0.559262 -0.800441 0.914048 19 8 0 -0.313401 -1.926138 0.790131 20 1 0 0.322565 -2.646665 0.742089 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0821038 1.2003456 0.9713509 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 510.2652104792 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 = 510.2536246178 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.12D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-15-p171.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000402 0.000059 0.000079 Ang= -0.05 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) = -497.835579469 A.U. after 10 cycles NFock= 10 Conv=0.53D-08 -V/T= 2.0057 = 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 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 -0.000032824 -0.000004172 -0.000004439 2 6 0.000013510 0.000005252 0.000026485 3 1 0.000000340 0.000008639 -0.000014663 4 1 0.000011632 -0.000000549 0.000004443 5 6 0.000007124 0.000030479 -0.000035955 6 1 -0.000022004 -0.000001136 0.000030663 7 6 0.000121446 0.000015682 -0.000078696 8 1 -0.000012004 0.000002484 0.000061974 9 6 -0.000054434 0.000075939 -0.000047746 10 1 0.000023681 -0.000055148 -0.000004569 11 6 0.000064143 -0.000010522 0.000035571 12 1 -0.000028182 -0.000013645 0.000010359 13 1 -0.000007046 0.000016247 -0.000015505 14 1 -0.000045965 -0.000015659 -0.000014241 15 8 0.000002673 0.000086842 0.000135939 16 8 -0.000015018 -0.000163319 -0.000110531 17 1 0.000013304 0.000025907 -0.000039333 18 8 -0.000007766 -0.000031969 0.000092730 19 8 0.000005098 -0.000047338 -0.000002799 20 1 -0.000037708 0.000075985 -0.000029686 ------------------------------------------------------------------- Cartesian Forces: Max 0.000163319 RMS 0.000048861 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000199379 RMS 0.000043358 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 9 10 11 12 13 14 15 DE= -1.36D-06 DEPred=-1.23D-06 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 4.24D-02 DXNew= 9.9385D-01 1.2735D-01 Trust test= 1.10D+00 RLast= 4.24D-02 DXMaxT set to 5.91D-01 ITU= 1 0 1 0 1 1 1 1 1 1 -1 0 -1 1 0 Eigenvalues --- 0.00045 0.00158 0.00406 0.00567 0.00758 Eigenvalues --- 0.00828 0.01450 0.01784 0.03296 0.04544 Eigenvalues --- 0.04822 0.05181 0.05638 0.05751 0.06250 Eigenvalues --- 0.07180 0.07271 0.07831 0.08937 0.15675 Eigenvalues --- 0.15988 0.15999 0.16005 0.16022 0.16069 Eigenvalues --- 0.16176 0.16376 0.17690 0.18018 0.18972 Eigenvalues --- 0.20642 0.22204 0.23357 0.29068 0.30286 Eigenvalues --- 0.31901 0.32548 0.33372 0.33615 0.33658 Eigenvalues --- 0.33884 0.33990 0.34170 0.34250 0.34377 Eigenvalues --- 0.34590 0.35396 0.36075 0.37208 0.41541 Eigenvalues --- 0.42340 0.47632 0.52380 0.59695 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-2.81065747D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.24517 0.19147 -0.52125 0.18855 -0.10394 Iteration 1 RMS(Cart)= 0.00396047 RMS(Int)= 0.00001847 Iteration 2 RMS(Cart)= 0.00001933 RMS(Int)= 0.00000080 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000080 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05652 -0.00003 0.00003 -0.00001 0.00002 2.05654 R2 2.05700 -0.00002 0.00003 0.00000 0.00003 2.05703 R3 2.05649 -0.00001 0.00001 0.00001 0.00002 2.05651 R4 2.86696 0.00002 0.00000 -0.00004 -0.00004 2.86692 R5 2.07255 -0.00003 0.00005 0.00000 0.00004 2.07260 R6 2.89675 0.00001 0.00001 0.00010 0.00010 2.89685 R7 2.67976 0.00002 -0.00003 0.00012 0.00008 2.67984 R8 2.07159 -0.00005 0.00008 -0.00002 0.00006 2.07164 R9 2.80140 -0.00004 0.00017 -0.00005 0.00012 2.80152 R10 2.72079 0.00005 -0.00033 0.00003 -0.00031 2.72049 R11 2.04198 -0.00005 0.00004 -0.00006 -0.00002 2.04196 R12 2.80102 0.00000 -0.00003 -0.00004 -0.00007 2.80095 R13 2.05943 -0.00003 -0.00006 -0.00011 -0.00017 2.05926 R14 2.06484 -0.00001 0.00013 0.00013 0.00026 2.06510 R15 2.07138 -0.00003 0.00003 -0.00003 0.00001 2.07139 R16 2.68342 0.00020 -0.00018 0.00021 0.00003 2.68345 R17 1.82724 -0.00004 0.00002 0.00004 0.00006 1.82730 R18 2.70177 0.00000 0.00006 -0.00005 0.00000 2.70177 R19 1.81838 -0.00008 0.00004 0.00000 0.00004 1.81842 A1 1.89824 0.00000 -0.00007 0.00000 -0.00007 1.89817 A2 1.89119 -0.00001 0.00011 -0.00001 0.00009 1.89129 A3 1.93476 0.00000 0.00003 -0.00002 0.00001 1.93477 A4 1.90097 0.00000 -0.00001 0.00000 0.00000 1.90097 A5 1.92399 0.00000 -0.00008 0.00001 -0.00007 1.92392 A6 1.91403 0.00001 0.00002 0.00002 0.00004 1.91407 A7 1.93249 -0.00003 0.00005 -0.00004 0.00001 1.93250 A8 1.98720 0.00002 0.00003 -0.00015 -0.00012 1.98708 A9 1.81198 0.00005 -0.00003 -0.00004 -0.00007 1.81191 A10 1.86594 0.00004 -0.00019 0.00016 -0.00002 1.86592 A11 1.90308 0.00001 0.00001 0.00012 0.00012 1.90320 A12 1.96294 -0.00009 0.00014 -0.00004 0.00009 1.96304 A13 1.89584 -0.00002 0.00000 -0.00010 -0.00010 1.89574 A14 1.97587 0.00011 -0.00032 0.00011 -0.00021 1.97566 A15 1.95608 -0.00009 0.00019 -0.00004 0.00015 1.95623 A16 1.90482 -0.00003 -0.00001 -0.00010 -0.00011 1.90471 A17 1.85932 0.00001 0.00020 -0.00011 0.00009 1.85941 A18 1.86792 0.00002 -0.00003 0.00023 0.00019 1.86811 A19 2.08456 0.00008 -0.00037 0.00024 -0.00013 2.08443 A20 2.11033 -0.00010 0.00023 -0.00048 -0.00026 2.11007 A21 2.08777 0.00003 0.00021 0.00023 0.00044 2.08821 A22 1.94597 0.00000 0.00003 0.00008 0.00011 1.94608 A23 1.94300 -0.00002 0.00001 -0.00019 -0.00018 1.94282 A24 1.94649 -0.00002 0.00009 -0.00005 0.00004 1.94653 A25 1.89512 0.00000 -0.00003 -0.00007 -0.00009 1.89503 A26 1.87078 0.00003 0.00012 0.00041 0.00053 1.87131 A27 1.85864 0.00001 -0.00024 -0.00017 -0.00040 1.85823 A28 1.91578 -0.00005 0.00010 0.00015 0.00025 1.91603 A29 1.75051 0.00003 0.00014 -0.00013 0.00002 1.75053 A30 1.90188 -0.00012 -0.00011 0.00000 -0.00011 1.90177 A31 1.76246 -0.00003 -0.00007 -0.00002 -0.00010 1.76236 D1 -0.98192 0.00000 -0.00096 0.00012 -0.00084 -0.98276 D2 1.12102 0.00004 -0.00114 0.00019 -0.00095 1.12007 D3 -3.02197 -0.00002 -0.00098 0.00002 -0.00095 -3.02292 D4 -3.08470 0.00000 -0.00083 0.00012 -0.00071 -3.08541 D5 -0.98176 0.00004 -0.00101 0.00019 -0.00082 -0.98258 D6 1.15843 -0.00003 -0.00085 0.00003 -0.00082 1.15761 D7 1.10560 -0.00001 -0.00079 0.00010 -0.00069 1.10491 D8 -3.07464 0.00004 -0.00097 0.00017 -0.00080 -3.07544 D9 -0.93445 -0.00003 -0.00081 0.00001 -0.00080 -0.93526 D10 3.08798 -0.00003 -0.00037 0.00032 -0.00005 3.08794 D11 -1.07647 0.00000 -0.00059 0.00019 -0.00040 -1.07687 D12 1.03843 0.00003 -0.00073 0.00054 -0.00019 1.03824 D13 -1.05531 -0.00002 -0.00042 0.00028 -0.00013 -1.05544 D14 1.06342 0.00000 -0.00064 0.00016 -0.00049 1.06294 D15 -3.10486 0.00004 -0.00078 0.00050 -0.00027 -3.10514 D16 1.03296 -0.00005 -0.00045 0.00051 0.00006 1.03301 D17 -3.13150 -0.00002 -0.00067 0.00038 -0.00029 -3.13179 D18 -1.01660 0.00002 -0.00081 0.00073 -0.00008 -1.01668 D19 3.12061 -0.00001 -0.00006 0.00004 -0.00002 3.12059 D20 1.06009 0.00000 -0.00011 0.00006 -0.00005 1.06005 D21 -1.00646 0.00000 0.00004 -0.00020 -0.00016 -1.00662 D22 0.02598 -0.00001 -0.00205 -0.00109 -0.00314 0.02284 D23 3.13247 -0.00002 -0.00026 -0.00125 -0.00151 3.13095 D24 2.13965 0.00002 -0.00227 -0.00122 -0.00348 2.13617 D25 -1.03705 0.00001 -0.00048 -0.00137 -0.00186 -1.03891 D26 -2.13793 0.00002 -0.00205 -0.00128 -0.00333 -2.14126 D27 0.96856 0.00001 -0.00027 -0.00143 -0.00170 0.96685 D28 1.44224 -0.00008 -0.00111 0.00071 -0.00040 1.44184 D29 -0.62903 0.00000 -0.00133 0.00091 -0.00042 -0.62945 D30 -2.66495 0.00002 -0.00141 0.00098 -0.00043 -2.66538 D31 2.68685 0.00001 0.00542 0.00637 0.01180 2.69864 D32 0.56755 0.00002 0.00543 0.00653 0.01196 0.57951 D33 -1.50570 0.00003 0.00566 0.00691 0.01257 -1.49314 D34 -0.48991 0.00000 0.00720 0.00621 0.01341 -0.47650 D35 -2.60921 0.00001 0.00720 0.00638 0.01358 -2.59563 D36 1.60072 0.00002 0.00743 0.00675 0.01418 1.61490 D37 1.70108 -0.00005 0.00115 -0.00095 0.00020 1.70127 D38 1.96120 -0.00006 -0.00119 -0.00199 -0.00318 1.95802 Item Value Threshold Converged? Maximum Force 0.000199 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.018062 0.001800 NO RMS Displacement 0.003960 0.001200 NO Predicted change in Energy=-6.497971D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.162643 2.603245 0.826785 2 6 0 -0.695975 1.938222 0.896478 3 1 0 -0.646994 1.401285 1.842102 4 1 0 -1.600403 2.543256 0.880726 5 6 0 -0.716307 0.959229 -0.262306 6 1 0 -0.708025 1.492185 -1.220845 7 6 0 0.474061 -0.006525 -0.278821 8 1 0 0.345586 -0.706154 -1.112976 9 6 0 1.780886 0.679693 -0.417092 10 1 0 1.810936 1.758449 -0.471798 11 6 0 3.046759 -0.091033 -0.438689 12 1 0 3.832750 0.446631 -0.968418 13 1 0 2.910417 -1.065582 -0.913960 14 1 0 3.414894 -0.288321 0.574750 15 8 0 -1.956981 0.287969 -0.116764 16 8 0 -2.120805 -0.652418 -1.168096 17 1 0 -1.831258 -1.460859 -0.723567 18 8 0 0.540882 -0.803747 0.918042 19 8 0 -0.346542 -1.916796 0.785038 20 1 0 0.279619 -2.646178 0.741650 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088272 0.000000 3 H 1.769488 1.088534 0.000000 4 H 1.764891 1.088258 1.771251 0.000000 5 C 2.159041 1.517109 2.151453 2.144129 0.000000 6 H 2.487027 2.163828 3.064904 2.513502 1.096772 7 C 2.851358 2.555847 2.781548 3.485590 1.532948 8 H 3.840346 3.480729 3.762845 4.280232 2.150525 9 C 2.804638 3.073142 3.394003 4.073121 2.517553 10 H 2.262050 2.861661 3.394573 3.752663 2.658872 11 C 4.144718 4.461906 4.590516 5.502405 3.910861 12 H 4.619895 5.119769 5.373872 6.110182 4.631984 13 H 4.903136 5.030565 5.131909 6.049141 4.204479 14 H 4.359107 4.686177 4.578197 5.767553 4.395892 15 O 3.277742 2.310872 2.606280 2.491677 1.418113 16 O 4.448935 3.606109 3.930790 3.831556 2.321740 17 H 4.784994 3.932831 4.022065 4.319720 2.704200 18 O 3.429138 3.008101 2.669664 3.973528 2.466137 19 O 4.548822 3.872427 3.495329 4.633939 3.083047 20 H 5.251417 4.689615 4.295529 5.521237 3.872823 6 7 8 9 10 6 H 0.000000 7 C 2.128584 0.000000 8 H 2.440169 1.096267 0.000000 9 C 2.738766 1.482500 2.113033 0.000000 10 H 2.641426 2.222524 2.938133 1.080561 0.000000 11 C 4.149307 2.579046 2.851205 1.482201 2.224621 12 H 4.666427 3.458568 3.675612 2.137388 2.460738 13 H 4.441787 2.731453 2.597528 2.137452 3.062599 14 H 4.836613 3.075141 3.527556 2.142612 2.803072 15 O 2.056459 2.454170 2.698617 3.770317 4.060241 16 O 2.568668 2.818034 2.467593 4.190670 4.664301 17 H 3.198345 2.761771 2.336636 4.209925 4.867536 18 O 3.377264 1.439620 2.042718 2.349635 3.179550 19 O 3.971825 2.335449 2.355239 3.565504 4.443172 20 H 4.685390 2.836712 2.684713 3.828564 4.818520 11 12 13 14 15 11 C 0.000000 12 H 1.089714 0.000000 13 H 1.092802 1.772132 0.000000 14 H 1.096132 1.759581 1.753536 0.000000 15 O 5.028389 5.854184 5.114605 5.446774 0.000000 16 O 5.248896 6.057442 5.054551 5.814985 1.420023 17 H 5.074705 5.981593 4.761930 5.530152 1.855374 18 O 2.937363 3.994818 3.006574 2.939976 2.915816 19 O 4.042946 5.111446 3.770802 4.104212 2.875369 20 H 3.947028 5.011441 3.487181 3.926487 3.787938 16 17 18 19 20 16 O 0.000000 17 H 0.966964 0.000000 18 O 3.385181 2.958669 0.000000 19 O 2.925986 2.165213 1.429717 0.000000 20 H 3.658449 2.829778 1.869205 0.962268 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.132652 2.600851 0.829932 2 6 0 -0.715659 1.923780 0.909172 3 1 0 -0.647965 1.386899 1.853673 4 1 0 -1.628616 2.516058 0.904646 5 6 0 -0.735946 0.945438 -0.250162 6 1 0 -0.746484 1.479153 -1.208257 7 6 0 0.467586 -0.003484 -0.281600 8 1 0 0.339091 -0.704243 -1.114802 9 6 0 1.762920 0.701127 -0.434691 10 1 0 1.777172 1.780239 -0.488787 11 6 0 3.039146 -0.051721 -0.471929 12 1 0 3.811191 0.497318 -1.010428 13 1 0 2.910890 -1.027744 -0.946424 14 1 0 3.421975 -0.244551 0.536913 15 8 0 -1.965265 0.256707 -0.090570 16 8 0 -2.128291 -0.685127 -1.140731 17 1 0 -1.822184 -1.489741 -0.700374 18 8 0 0.559744 -0.800555 0.913678 19 8 0 -0.313476 -1.925867 0.790177 20 1 0 0.322308 -2.646348 0.738744 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0825759 1.2002800 0.9713253 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 510.2680129243 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 = 510.2564250968 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.12D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-15-p171.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000112 -0.000033 0.000065 Ang= -0.02 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7550 S= 0.5025 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) = -497.835580458 A.U. after 10 cycles NFock= 10 Conv=0.41D-08 -V/T= 2.0057 = 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 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 -0.000038527 -0.000007258 -0.000009817 2 6 0.000006752 0.000011179 0.000045248 3 1 -0.000000071 0.000015089 -0.000022476 4 1 0.000019750 -0.000003102 0.000006343 5 6 0.000004791 -0.000005471 -0.000044642 6 1 -0.000032797 -0.000015747 0.000040451 7 6 0.000112342 0.000076197 -0.000139284 8 1 -0.000017000 -0.000003810 0.000059869 9 6 -0.000080947 0.000077362 -0.000029420 10 1 0.000022386 -0.000058806 0.000000208 11 6 0.000086508 -0.000030626 0.000039986 12 1 -0.000027911 -0.000021145 0.000006313 13 1 -0.000004774 0.000024876 -0.000007568 14 1 -0.000047326 -0.000005878 -0.000028262 15 8 0.000008545 0.000100888 0.000135781 16 8 0.000023323 -0.000165814 -0.000096801 17 1 0.000012649 0.000063220 -0.000044985 18 8 -0.000046706 -0.000065585 0.000099344 19 8 0.000055459 -0.000052749 0.000001115 20 1 -0.000056446 0.000067181 -0.000011401 ------------------------------------------------------------------- Cartesian Forces: Max 0.000165814 RMS 0.000055750 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000166009 RMS 0.000045046 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 9 10 11 12 13 14 15 16 DE= -9.89D-07 DEPred=-6.50D-07 R= 1.52D+00 Trust test= 1.52D+00 RLast= 3.26D-02 DXMaxT set to 5.91D-01 ITU= 0 1 0 1 0 1 1 1 1 1 1 -1 0 -1 1 0 Eigenvalues --- 0.00038 0.00116 0.00403 0.00555 0.00728 Eigenvalues --- 0.00826 0.01489 0.01838 0.03346 0.04524 Eigenvalues --- 0.04850 0.05192 0.05639 0.05757 0.06212 Eigenvalues --- 0.07174 0.07255 0.07832 0.08936 0.15657 Eigenvalues --- 0.15991 0.16000 0.16009 0.16031 0.16069 Eigenvalues --- 0.16167 0.16460 0.17621 0.18018 0.18906 Eigenvalues --- 0.20612 0.21974 0.23229 0.29020 0.30508 Eigenvalues --- 0.31413 0.32858 0.33385 0.33632 0.33764 Eigenvalues --- 0.33886 0.34017 0.34161 0.34266 0.34389 Eigenvalues --- 0.34619 0.35336 0.36136 0.37886 0.40680 Eigenvalues --- 0.44017 0.47223 0.52695 0.61575 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-2.86561676D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.91277 -0.69842 -0.48359 0.17479 0.09445 Iteration 1 RMS(Cart)= 0.00587448 RMS(Int)= 0.00004377 Iteration 2 RMS(Cart)= 0.00004522 RMS(Int)= 0.00000018 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05654 -0.00003 0.00001 -0.00002 -0.00001 2.05653 R2 2.05703 -0.00003 0.00003 -0.00003 0.00000 2.05703 R3 2.05651 -0.00002 0.00001 -0.00002 0.00000 2.05651 R4 2.86692 0.00003 -0.00002 0.00003 0.00001 2.86693 R5 2.07260 -0.00004 0.00004 -0.00008 -0.00004 2.07256 R6 2.89685 -0.00001 0.00012 -0.00006 0.00005 2.89691 R7 2.67984 -0.00004 0.00004 0.00000 0.00003 2.67988 R8 2.07164 -0.00004 0.00007 -0.00008 -0.00001 2.07163 R9 2.80152 -0.00005 0.00015 -0.00008 0.00006 2.80158 R10 2.72049 0.00010 -0.00037 0.00034 -0.00003 2.72045 R11 2.04196 -0.00006 -0.00004 -0.00004 -0.00008 2.04188 R12 2.80095 0.00002 -0.00008 0.00011 0.00003 2.80098 R13 2.05926 -0.00003 -0.00019 -0.00008 -0.00026 2.05900 R14 2.06510 -0.00002 0.00027 0.00004 0.00031 2.06540 R15 2.07139 -0.00004 0.00000 -0.00006 -0.00006 2.07133 R16 2.68345 0.00017 0.00000 0.00017 0.00017 2.68362 R17 1.82730 -0.00007 0.00005 -0.00003 0.00002 1.82731 R18 2.70177 -0.00001 0.00001 -0.00005 -0.00004 2.70173 R19 1.81842 -0.00009 0.00003 -0.00005 -0.00002 1.81841 A1 1.89817 0.00000 -0.00009 0.00011 0.00002 1.89819 A2 1.89129 -0.00001 0.00010 -0.00013 -0.00003 1.89126 A3 1.93477 -0.00001 0.00004 -0.00007 -0.00004 1.93473 A4 1.90097 -0.00001 -0.00001 -0.00001 -0.00002 1.90096 A5 1.92392 0.00001 -0.00009 0.00011 0.00002 1.92394 A6 1.91407 0.00001 0.00005 -0.00001 0.00004 1.91411 A7 1.93250 -0.00003 0.00007 -0.00002 0.00005 1.93255 A8 1.98708 0.00004 -0.00003 0.00003 0.00000 1.98708 A9 1.81191 0.00006 -0.00008 0.00012 0.00004 1.81196 A10 1.86592 0.00004 -0.00003 0.00013 0.00009 1.86601 A11 1.90320 0.00000 0.00009 -0.00011 -0.00002 1.90318 A12 1.96304 -0.00010 0.00000 -0.00017 -0.00017 1.96286 A13 1.89574 -0.00002 -0.00013 0.00003 -0.00010 1.89564 A14 1.97566 0.00011 -0.00017 0.00029 0.00012 1.97578 A15 1.95623 -0.00009 0.00017 -0.00031 -0.00014 1.95609 A16 1.90471 -0.00002 -0.00013 0.00005 -0.00008 1.90463 A17 1.85941 0.00001 0.00007 -0.00007 0.00000 1.85941 A18 1.86811 0.00001 0.00021 0.00000 0.00020 1.86832 A19 2.08443 0.00007 -0.00019 0.00027 0.00008 2.08451 A20 2.11007 -0.00010 -0.00022 -0.00037 -0.00059 2.10948 A21 2.08821 0.00002 0.00047 0.00005 0.00051 2.08872 A22 1.94608 0.00001 0.00011 0.00013 0.00024 1.94631 A23 1.94282 -0.00002 -0.00018 -0.00010 -0.00028 1.94254 A24 1.94653 -0.00003 0.00005 -0.00014 -0.00009 1.94643 A25 1.89503 0.00000 -0.00009 -0.00011 -0.00020 1.89482 A26 1.87131 0.00003 0.00055 0.00023 0.00078 1.87209 A27 1.85823 0.00001 -0.00044 -0.00001 -0.00045 1.85778 A28 1.91603 -0.00016 0.00017 -0.00028 -0.00011 1.91592 A29 1.75053 0.00000 0.00001 -0.00002 -0.00001 1.75051 A30 1.90177 -0.00004 -0.00017 0.00019 0.00001 1.90179 A31 1.76236 0.00000 -0.00012 0.00015 0.00003 1.76239 D1 -0.98276 0.00000 -0.00102 0.00126 0.00025 -0.98251 D2 1.12007 0.00005 -0.00103 0.00144 0.00041 1.12048 D3 -3.02292 -0.00002 -0.00111 0.00133 0.00022 -3.02270 D4 -3.08541 -0.00001 -0.00087 0.00110 0.00024 -3.08518 D5 -0.98258 0.00004 -0.00088 0.00128 0.00040 -0.98218 D6 1.15761 -0.00002 -0.00096 0.00117 0.00021 1.15782 D7 1.10491 -0.00001 -0.00084 0.00105 0.00022 1.10513 D8 -3.07544 0.00004 -0.00085 0.00123 0.00038 -3.07507 D9 -0.93526 -0.00003 -0.00093 0.00112 0.00019 -0.93506 D10 3.08794 -0.00003 -0.00052 0.00027 -0.00025 3.08769 D11 -1.07687 0.00000 -0.00090 0.00055 -0.00035 -1.07722 D12 1.03824 0.00003 -0.00062 0.00052 -0.00010 1.03814 D13 -1.05544 -0.00002 -0.00048 0.00036 -0.00012 -1.05556 D14 1.06294 0.00001 -0.00085 0.00064 -0.00022 1.06272 D15 -3.10514 0.00004 -0.00058 0.00061 0.00003 -3.10511 D16 1.03301 -0.00005 -0.00039 0.00021 -0.00018 1.03283 D17 -3.13179 -0.00002 -0.00077 0.00048 -0.00028 -3.13207 D18 -1.01668 0.00000 -0.00049 0.00046 -0.00003 -1.01671 D19 3.12059 -0.00001 0.00035 -0.00008 0.00027 3.12086 D20 1.06005 0.00000 0.00027 -0.00007 0.00020 1.06024 D21 -1.00662 0.00002 0.00025 -0.00005 0.00020 -1.00642 D22 0.02284 -0.00001 -0.00374 0.00403 0.00028 0.02313 D23 3.13095 -0.00002 -0.00168 0.00226 0.00058 3.13154 D24 2.13617 0.00002 -0.00412 0.00429 0.00017 2.13634 D25 -1.03891 0.00001 -0.00205 0.00252 0.00047 -1.03843 D26 -2.14126 0.00002 -0.00400 0.00423 0.00023 -2.14103 D27 0.96685 0.00001 -0.00193 0.00247 0.00053 0.96739 D28 1.44184 -0.00006 -0.00073 0.00070 -0.00003 1.44181 D29 -0.62945 0.00001 -0.00071 0.00089 0.00017 -0.62928 D30 -2.66538 0.00003 -0.00069 0.00087 0.00018 -2.66521 D31 2.69864 0.00000 0.01244 0.00389 0.01633 2.71497 D32 0.57951 0.00001 0.01260 0.00401 0.01662 0.59613 D33 -1.49314 0.00003 0.01325 0.00418 0.01742 -1.47571 D34 -0.47650 0.00000 0.01449 0.00213 0.01662 -0.45988 D35 -2.59563 0.00001 0.01466 0.00225 0.01691 -2.57873 D36 1.61490 0.00002 0.01530 0.00241 0.01772 1.63262 D37 1.70127 -0.00006 0.00031 -0.00042 -0.00012 1.70116 D38 1.95802 -0.00003 -0.00261 0.00004 -0.00256 1.95546 Item Value Threshold Converged? Maximum Force 0.000166 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.028808 0.001800 NO RMS Displacement 0.005875 0.001200 NO Predicted change in Energy=-7.021081D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.162067 2.604557 0.824896 2 6 0 -0.696155 1.939133 0.895539 3 1 0 -0.646501 1.403053 1.841613 4 1 0 -1.600901 2.543686 0.879655 5 6 0 -0.716406 0.959133 -0.262400 6 1 0 -0.708559 1.491211 -1.221407 7 6 0 0.474225 -0.006353 -0.278253 8 1 0 0.345583 -0.706838 -1.111654 9 6 0 1.780938 0.679898 -0.417773 10 1 0 1.810931 1.758564 -0.473458 11 6 0 3.046423 -0.091486 -0.439590 12 1 0 3.837020 0.452273 -0.955786 13 1 0 2.912936 -1.059488 -0.929205 14 1 0 3.405714 -0.303402 0.574036 15 8 0 -1.956780 0.287469 -0.116006 16 8 0 -2.120162 -0.654138 -1.166437 17 1 0 -1.830085 -1.461957 -0.721104 18 8 0 0.541329 -0.802336 0.919396 19 8 0 -0.345906 -1.915658 0.787656 20 1 0 0.280432 -2.644771 0.742520 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088267 0.000000 3 H 1.769493 1.088532 0.000000 4 H 1.764868 1.088256 1.771238 0.000000 5 C 2.159015 1.517113 2.151469 2.144162 0.000000 6 H 2.486943 2.163850 3.064916 2.513651 1.096751 7 C 2.851532 2.555875 2.781418 3.485628 1.532976 8 H 3.840474 3.480690 3.762666 4.280189 2.150468 9 C 2.805225 3.073509 3.394148 4.073557 2.517705 10 H 2.262783 2.862209 3.394837 3.753390 2.659148 11 C 4.145731 4.462385 4.590776 5.502923 3.910764 12 H 4.616106 5.117405 5.369486 6.108505 4.633721 13 H 4.906056 5.034577 5.139177 6.052237 4.206136 14 H 4.363531 4.685900 4.575936 5.767626 4.391524 15 O 3.277759 2.310929 2.606459 2.491688 1.418130 16 O 4.448940 3.606188 3.930912 3.831737 2.321736 17 H 4.784906 3.932778 4.022024 4.319738 2.704139 18 O 3.429241 3.007921 2.669301 3.973235 2.466031 19 O 4.548821 3.872173 3.495000 4.633490 3.082906 20 H 5.251309 4.689277 4.295590 5.520717 3.871909 6 7 8 9 10 6 H 0.000000 7 C 2.128665 0.000000 8 H 2.440222 1.096259 0.000000 9 C 2.738914 1.482534 2.112996 0.000000 10 H 2.641730 2.222570 2.938153 1.080518 0.000000 11 C 4.149223 2.578658 2.850415 1.482215 2.224920 12 H 4.670357 3.460892 3.682114 2.137461 2.458469 13 H 4.439220 2.734985 2.597875 2.137393 3.059990 14 H 4.834407 3.067289 3.516918 2.142536 2.809319 15 O 2.056444 2.454066 2.698302 3.770358 4.060485 16 O 2.568690 2.817683 2.466916 4.190314 4.664209 17 H 3.198332 2.761294 2.335865 4.209399 4.867246 18 O 3.377220 1.439602 2.042694 2.349823 3.179644 19 O 3.971726 2.335427 2.355160 3.565591 4.443226 20 H 4.684172 2.835628 2.682870 3.827692 4.817716 11 12 13 14 15 11 C 0.000000 12 H 1.089575 0.000000 13 H 1.092964 1.772021 0.000000 14 H 1.096100 1.759949 1.753348 0.000000 15 O 5.027957 5.856663 5.117589 5.438899 0.000000 16 O 5.247712 6.062716 5.054964 5.804098 1.420113 17 H 5.073241 5.986270 4.764613 5.516632 1.855448 18 O 2.937286 3.993986 3.017942 2.927953 2.915523 19 O 4.042479 5.113076 3.781625 4.088967 2.874941 20 H 3.945549 5.012508 3.498266 3.908680 3.786848 16 17 18 19 20 16 O 0.000000 17 H 0.966973 0.000000 18 O 3.384699 2.958030 0.000000 19 O 2.925387 2.164483 1.429695 0.000000 20 H 3.656445 2.827637 1.869203 0.962259 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.131403 2.601531 0.829356 2 6 0 -0.716510 1.923981 0.908705 3 1 0 -0.648565 1.387346 1.853325 4 1 0 -1.629797 2.515746 0.904020 5 6 0 -0.736124 0.945397 -0.250441 6 1 0 -0.746668 1.478859 -1.208653 7 6 0 0.467722 -0.003192 -0.281292 8 1 0 0.339488 -0.704267 -1.114260 9 6 0 1.762976 0.701598 -0.434569 10 1 0 1.777148 1.780655 -0.488926 11 6 0 3.038863 -0.051845 -0.471933 12 1 0 3.815810 0.503714 -0.996225 13 1 0 2.913458 -1.020955 -0.961495 14 1 0 3.412599 -0.260079 0.537223 15 8 0 -1.965177 0.256117 -0.091021 16 8 0 -2.127218 -0.686245 -1.140983 17 1 0 -1.820756 -1.490511 -0.700218 18 8 0 0.559631 -0.799807 0.914288 19 8 0 -0.313285 -1.925338 0.790904 20 1 0 0.322700 -2.645489 0.737540 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0824415 1.2004662 0.9715278 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 510.2842531932 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 = 510.2726640401 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.12D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-15-p171.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000003 0.000124 -0.000091 Ang= 0.02 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7549 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) = -497.835581430 A.U. after 9 cycles NFock= 9 Conv=0.86D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5025 = 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 -0.000031198 -0.000004767 -0.000009556 2 6 0.000008946 0.000008000 0.000039477 3 1 0.000000188 0.000014288 -0.000023118 4 1 0.000017463 -0.000003592 0.000002237 5 6 0.000009184 -0.000029553 -0.000027719 6 1 -0.000027932 -0.000009546 0.000032305 7 6 0.000084831 0.000115763 -0.000160515 8 1 -0.000010020 -0.000003145 0.000051564 9 6 -0.000080926 0.000050314 0.000003176 10 1 0.000017774 -0.000044986 -0.000000811 11 6 0.000072207 -0.000037025 0.000034586 12 1 -0.000019619 -0.000017629 0.000000125 13 1 -0.000005268 0.000024419 0.000000337 14 1 -0.000034414 0.000005377 -0.000028664 15 8 0.000006832 0.000070702 0.000087644 16 8 0.000008213 -0.000127422 -0.000066954 17 1 0.000010570 0.000069548 -0.000032777 18 8 -0.000046626 -0.000087773 0.000098918 19 8 0.000065784 -0.000041315 -0.000000850 20 1 -0.000045989 0.000048342 0.000000596 ------------------------------------------------------------------- Cartesian Forces: Max 0.000160515 RMS 0.000049813 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000126559 RMS 0.000033319 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 9 10 11 12 13 14 15 16 17 DE= -9.72D-07 DEPred=-7.02D-07 R= 1.38D+00 Trust test= 1.38D+00 RLast= 4.16D-02 DXMaxT set to 5.91D-01 ITU= 0 0 1 0 1 0 1 1 1 1 1 1 -1 0 -1 1 0 Eigenvalues --- 0.00037 0.00101 0.00399 0.00558 0.00729 Eigenvalues --- 0.00826 0.01506 0.01840 0.03327 0.04522 Eigenvalues --- 0.04852 0.05226 0.05637 0.05755 0.06160 Eigenvalues --- 0.07149 0.07240 0.07847 0.08947 0.15564 Eigenvalues --- 0.15991 0.15999 0.16008 0.16030 0.16055 Eigenvalues --- 0.16172 0.16439 0.17611 0.17964 0.18767 Eigenvalues --- 0.20461 0.21841 0.23179 0.28890 0.30486 Eigenvalues --- 0.30902 0.32951 0.33401 0.33648 0.33751 Eigenvalues --- 0.33888 0.34012 0.34123 0.34283 0.34391 Eigenvalues --- 0.34762 0.35435 0.35829 0.37033 0.39781 Eigenvalues --- 0.44724 0.45613 0.52695 0.59143 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-1.68681710D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.04132 -1.63570 0.31158 0.28112 0.00169 Iteration 1 RMS(Cart)= 0.00333815 RMS(Int)= 0.00001129 Iteration 2 RMS(Cart)= 0.00001174 RMS(Int)= 0.00000029 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05653 -0.00003 -0.00004 -0.00001 -0.00005 2.05648 R2 2.05703 -0.00003 -0.00004 -0.00002 -0.00006 2.05697 R3 2.05651 -0.00002 -0.00002 0.00000 -0.00003 2.05648 R4 2.86693 0.00002 0.00004 0.00001 0.00005 2.86698 R5 2.07256 -0.00003 -0.00010 0.00000 -0.00010 2.07246 R6 2.89691 -0.00001 -0.00002 0.00001 -0.00001 2.89690 R7 2.67988 -0.00003 0.00002 0.00002 0.00005 2.67992 R8 2.07163 -0.00004 -0.00011 -0.00003 -0.00013 2.07150 R9 2.80158 -0.00006 -0.00011 -0.00008 -0.00019 2.80139 R10 2.72045 0.00013 0.00036 0.00017 0.00053 2.72098 R11 2.04188 -0.00004 -0.00009 -0.00004 -0.00013 2.04175 R12 2.80098 0.00002 0.00009 0.00003 0.00012 2.80110 R13 2.05900 -0.00002 -0.00013 -0.00002 -0.00015 2.05885 R14 2.06540 -0.00002 0.00007 0.00002 0.00009 2.06549 R15 2.07133 -0.00004 -0.00009 -0.00004 -0.00013 2.07120 R16 2.68362 0.00011 0.00031 0.00004 0.00034 2.68397 R17 1.82731 -0.00007 -0.00004 -0.00001 -0.00005 1.82726 R18 2.70173 -0.00002 -0.00004 -0.00011 -0.00015 2.70158 R19 1.81841 -0.00007 -0.00008 0.00000 -0.00008 1.81832 A1 1.89819 0.00000 0.00011 0.00002 0.00013 1.89832 A2 1.89126 -0.00001 -0.00015 -0.00004 -0.00019 1.89107 A3 1.93473 -0.00001 -0.00007 0.00001 -0.00006 1.93468 A4 1.90096 0.00000 -0.00001 0.00001 0.00001 1.90096 A5 1.92394 0.00000 0.00011 0.00002 0.00013 1.92407 A6 1.91411 0.00001 0.00001 -0.00002 -0.00002 1.91409 A7 1.93255 -0.00002 0.00000 -0.00009 -0.00009 1.93245 A8 1.98708 0.00001 0.00004 -0.00004 0.00001 1.98708 A9 1.81196 0.00004 0.00013 -0.00001 0.00012 1.81208 A10 1.86601 0.00003 0.00022 0.00010 0.00032 1.86633 A11 1.90318 -0.00001 -0.00012 -0.00002 -0.00014 1.90304 A12 1.96286 -0.00006 -0.00029 0.00005 -0.00024 1.96262 A13 1.89564 -0.00001 -0.00004 0.00005 0.00000 1.89564 A14 1.97578 0.00007 0.00046 0.00016 0.00063 1.97641 A15 1.95609 -0.00005 -0.00037 -0.00006 -0.00043 1.95566 A16 1.90463 -0.00001 0.00003 0.00000 0.00003 1.90465 A17 1.85941 0.00000 -0.00019 -0.00019 -0.00038 1.85902 A18 1.86832 0.00000 0.00008 0.00002 0.00010 1.86842 A19 2.08451 0.00005 0.00036 0.00009 0.00045 2.08495 A20 2.10948 -0.00007 -0.00054 -0.00012 -0.00066 2.10882 A21 2.08872 0.00002 0.00013 0.00006 0.00019 2.08891 A22 1.94631 0.00001 0.00016 0.00004 0.00019 1.94651 A23 1.94254 -0.00002 -0.00018 -0.00009 -0.00027 1.94227 A24 1.94643 -0.00002 -0.00016 -0.00002 -0.00018 1.94625 A25 1.89482 0.00000 -0.00013 -0.00003 -0.00016 1.89466 A26 1.87209 0.00002 0.00039 0.00012 0.00051 1.87260 A27 1.85778 0.00001 -0.00006 -0.00001 -0.00008 1.85771 A28 1.91592 -0.00010 -0.00028 0.00015 -0.00013 1.91579 A29 1.75051 -0.00002 -0.00002 -0.00018 -0.00020 1.75032 A30 1.90179 0.00001 0.00011 -0.00010 0.00001 1.90180 A31 1.76239 0.00001 0.00012 -0.00006 0.00007 1.76246 D1 -0.98251 0.00000 0.00134 0.00029 0.00163 -0.98088 D2 1.12048 0.00003 0.00165 0.00033 0.00199 1.12247 D3 -3.02270 0.00000 0.00141 0.00037 0.00177 -3.02093 D4 -3.08518 -0.00001 0.00118 0.00025 0.00143 -3.08375 D5 -0.98218 0.00003 0.00149 0.00029 0.00178 -0.98040 D6 1.15782 -0.00001 0.00125 0.00032 0.00157 1.15939 D7 1.10513 -0.00001 0.00112 0.00023 0.00135 1.10647 D8 -3.07507 0.00002 0.00143 0.00027 0.00170 -3.07337 D9 -0.93506 -0.00001 0.00118 0.00031 0.00149 -0.93357 D10 3.08769 -0.00002 -0.00012 0.00048 0.00036 3.08805 D11 -1.07722 0.00001 0.00018 0.00062 0.00081 -1.07641 D12 1.03814 0.00002 0.00036 0.00073 0.00108 1.03923 D13 -1.05556 -0.00001 0.00006 0.00042 0.00048 -1.05509 D14 1.06272 0.00001 0.00036 0.00056 0.00092 1.06364 D15 -3.10511 0.00002 0.00054 0.00066 0.00120 -3.10391 D16 1.03283 -0.00003 -0.00011 0.00048 0.00037 1.03320 D17 -3.13207 -0.00001 0.00019 0.00062 0.00082 -3.13125 D18 -1.01671 0.00000 0.00037 0.00073 0.00109 -1.01562 D19 3.12086 -0.00001 0.00005 -0.00029 -0.00024 3.12061 D20 1.06024 0.00000 0.00004 -0.00018 -0.00013 1.06011 D21 -1.00642 0.00000 0.00002 -0.00031 -0.00029 -1.00671 D22 0.02313 -0.00001 0.00340 -0.00139 0.00201 0.02513 D23 3.13154 -0.00002 0.00180 -0.00047 0.00132 3.13286 D24 2.13634 0.00001 0.00367 -0.00123 0.00244 2.13878 D25 -1.03843 0.00001 0.00207 -0.00030 0.00176 -1.03667 D26 -2.14103 0.00000 0.00350 -0.00144 0.00206 -2.13896 D27 0.96739 0.00000 0.00190 -0.00052 0.00138 0.96877 D28 1.44181 -0.00003 0.00042 0.00069 0.00111 1.44291 D29 -0.62928 0.00001 0.00080 0.00079 0.00158 -0.62769 D30 -2.66521 0.00003 0.00082 0.00087 0.00169 -2.66352 D31 2.71497 -0.00001 0.00587 0.00118 0.00705 2.72202 D32 0.59613 0.00000 0.00606 0.00125 0.00731 0.60344 D33 -1.47571 0.00001 0.00636 0.00135 0.00771 -1.46800 D34 -0.45988 -0.00001 0.00427 0.00210 0.00637 -0.45351 D35 -2.57873 0.00000 0.00446 0.00218 0.00664 -2.57209 D36 1.63262 0.00001 0.00476 0.00227 0.00703 1.63965 D37 1.70116 -0.00005 -0.00065 -0.00080 -0.00145 1.69971 D38 1.95546 0.00000 -0.00243 0.00072 -0.00171 1.95375 Item Value Threshold Converged? Maximum Force 0.000127 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.016664 0.001800 NO RMS Displacement 0.003338 0.001200 NO Predicted change in Energy=-2.108940D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.160280 2.607309 0.822029 2 6 0 -0.696542 1.940335 0.894630 3 1 0 -0.644583 1.405282 1.841123 4 1 0 -1.602337 2.543306 0.879473 5 6 0 -0.716716 0.959303 -0.262472 6 1 0 -0.709723 1.490624 -1.221848 7 6 0 0.474303 -0.005703 -0.277836 8 1 0 0.345904 -0.706685 -1.110765 9 6 0 1.781116 0.680175 -0.417196 10 1 0 1.811992 1.758824 -0.471332 11 6 0 3.045875 -0.092490 -0.440044 12 1 0 3.838881 0.453710 -0.949757 13 1 0 2.912755 -1.056828 -0.937042 14 1 0 3.400976 -0.312220 0.573318 15 8 0 -1.956627 0.286944 -0.115112 16 8 0 -2.119758 -0.655465 -1.165107 17 1 0 -1.827645 -1.462482 -0.719710 18 8 0 0.540761 -0.801505 0.920306 19 8 0 -0.344986 -1.915806 0.787673 20 1 0 0.282218 -2.644076 0.741909 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088241 0.000000 3 H 1.769527 1.088499 0.000000 4 H 1.764713 1.088241 1.771204 0.000000 5 C 2.158978 1.517140 2.151561 2.144161 0.000000 6 H 2.486227 2.163768 3.064852 2.514050 1.096701 7 C 2.852394 2.555899 2.780786 3.485577 1.532971 8 H 3.840925 3.480663 3.762328 4.280086 2.150414 9 C 2.806535 3.073708 3.392610 4.074354 2.518137 10 H 2.262933 2.862087 3.392227 3.754694 2.660304 11 C 4.148302 4.463118 4.589829 5.504037 3.910869 12 H 4.616203 5.116823 5.366186 6.108956 4.634808 13 H 4.908804 5.036371 5.141482 6.053655 4.206291 14 H 4.368938 4.686886 4.574242 5.768960 4.389841 15 O 3.277746 2.311080 2.607488 2.491162 1.418154 16 O 4.448930 3.606416 3.931951 3.831471 2.321800 17 H 4.784559 3.932512 4.022632 4.319084 2.703382 18 O 3.431391 3.008200 2.668868 3.972694 2.465899 19 O 4.551378 3.873610 3.497019 4.633901 3.083382 20 H 5.253412 4.690215 4.297038 5.520816 3.871821 6 7 8 9 10 6 H 0.000000 7 C 2.128866 0.000000 8 H 2.440257 1.096190 0.000000 9 C 2.740177 1.482434 2.112877 0.000000 10 H 2.644665 2.222703 2.938881 1.080448 0.000000 11 C 4.149938 2.578144 2.849025 1.482278 2.225042 12 H 4.673224 3.461636 3.684199 2.137593 2.457742 13 H 4.437676 2.735957 2.596440 2.137294 3.058833 14 H 4.834327 3.063304 3.510727 2.142408 2.811652 15 O 2.056326 2.453883 2.698199 3.770492 4.061503 16 O 2.568486 2.817551 2.466793 4.190480 4.665702 17 H 3.197300 2.759787 2.334196 4.207808 4.866771 18 O 3.377335 1.439882 2.042599 2.350057 3.179304 19 O 3.971772 2.335602 2.354437 3.565268 4.443034 20 H 4.683592 2.835099 2.681407 3.826338 4.816398 11 12 13 14 15 11 C 0.000000 12 H 1.089495 0.000000 13 H 1.093012 1.771890 0.000000 14 H 1.096030 1.760161 1.753280 0.000000 15 O 5.027383 5.857675 5.117829 5.434781 0.000000 16 O 5.246563 6.064819 5.053642 5.798142 1.420295 17 H 5.070137 5.986170 4.762686 5.507586 1.855443 18 O 2.937491 3.993782 3.023456 2.922436 2.914406 19 O 4.041004 5.112535 3.784886 4.080401 2.874807 20 H 3.942767 5.010775 3.501137 3.897773 3.786528 16 17 18 19 20 16 O 0.000000 17 H 0.966946 0.000000 18 O 3.383583 2.955654 0.000000 19 O 2.924316 2.162402 1.429617 0.000000 20 H 3.655239 2.825600 1.869154 0.962214 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.128514 2.604445 0.825895 2 6 0 -0.717760 1.925109 0.907085 3 1 0 -0.647572 1.389691 1.852194 4 1 0 -1.632250 2.514989 0.902838 5 6 0 -0.736698 0.945319 -0.251090 6 1 0 -0.748034 1.477870 -1.209741 7 6 0 0.467839 -0.002413 -0.281038 8 1 0 0.340273 -0.704142 -1.113466 9 6 0 1.763014 0.702389 -0.433958 10 1 0 1.777761 1.781437 -0.486929 11 6 0 3.038428 -0.051950 -0.471942 12 1 0 3.817767 0.506245 -0.989675 13 1 0 2.913672 -1.017490 -0.968775 14 1 0 3.407915 -0.267793 0.537103 15 8 0 -1.965088 0.254989 -0.090895 16 8 0 -2.126323 -0.688375 -1.140325 17 1 0 -1.817687 -1.491650 -0.699330 18 8 0 0.559077 -0.798655 0.915179 19 8 0 -0.311966 -1.925433 0.790846 20 1 0 0.325103 -2.644537 0.737096 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0821065 1.2009037 0.9715440 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 510.2962267995 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 = 510.2846366810 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.11D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-15-p171.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000207 0.000068 -0.000207 Ang= 0.03 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5025 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) = -497.835581895 A.U. after 9 cycles NFock= 9 Conv=0.52D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5025 = 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 -0.000007641 -0.000001306 -0.000005087 2 6 0.000003800 0.000000414 0.000013183 3 1 -0.000001123 0.000003914 -0.000005282 4 1 0.000002923 -0.000003296 -0.000001247 5 6 -0.000003192 -0.000017991 -0.000006389 6 1 -0.000004575 -0.000003446 0.000006817 7 6 0.000016387 0.000064870 -0.000074452 8 1 -0.000001888 -0.000004385 0.000012092 9 6 -0.000028103 0.000005138 0.000014314 10 1 0.000001146 -0.000006797 -0.000002036 11 6 0.000019300 -0.000012225 0.000003627 12 1 -0.000004904 -0.000003105 0.000003238 13 1 -0.000000470 0.000007496 0.000003498 14 1 -0.000005328 0.000003832 -0.000005953 15 8 0.000005695 0.000018913 0.000014076 16 8 0.000017363 -0.000021028 -0.000001926 17 1 -0.000000188 0.000012934 -0.000015722 18 8 -0.000019564 -0.000031948 0.000038141 19 8 0.000029839 -0.000018237 0.000008035 20 1 -0.000019477 0.000006252 0.000001074 ------------------------------------------------------------------- Cartesian Forces: Max 0.000074452 RMS 0.000017841 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000063736 RMS 0.000011996 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 9 10 11 12 13 14 15 16 17 18 DE= -4.65D-07 DEPred=-2.11D-07 R= 2.21D+00 Trust test= 2.21D+00 RLast= 1.91D-02 DXMaxT set to 5.91D-01 ITU= 0 0 0 1 0 1 0 1 1 1 1 1 1 -1 0 -1 1 0 Eigenvalues --- 0.00037 0.00109 0.00374 0.00556 0.00735 Eigenvalues --- 0.00830 0.01448 0.01812 0.03326 0.04520 Eigenvalues --- 0.04690 0.05201 0.05607 0.05731 0.06023 Eigenvalues --- 0.07107 0.07236 0.07843 0.08954 0.15257 Eigenvalues --- 0.15961 0.15991 0.16002 0.16026 0.16040 Eigenvalues --- 0.16191 0.16432 0.17563 0.17827 0.18621 Eigenvalues --- 0.19954 0.21664 0.23173 0.28108 0.29476 Eigenvalues --- 0.30646 0.32824 0.33281 0.33462 0.33664 Eigenvalues --- 0.33835 0.33899 0.34028 0.34277 0.34357 Eigenvalues --- 0.34470 0.34866 0.35439 0.36278 0.39602 Eigenvalues --- 0.42991 0.46228 0.52381 0.54233 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-2.24889230D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.12705 0.03001 -0.42202 0.21644 0.04852 Iteration 1 RMS(Cart)= 0.00044272 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05648 -0.00001 -0.00002 0.00000 -0.00001 2.05646 R2 2.05697 -0.00001 -0.00002 0.00000 -0.00002 2.05695 R3 2.05648 0.00000 -0.00001 0.00000 -0.00001 2.05647 R4 2.86698 0.00000 0.00002 -0.00001 0.00001 2.86699 R5 2.07246 -0.00001 -0.00004 0.00001 -0.00003 2.07244 R6 2.89690 -0.00002 -0.00002 -0.00005 -0.00007 2.89683 R7 2.67992 -0.00002 0.00000 -0.00003 -0.00003 2.67989 R8 2.07150 -0.00001 -0.00004 0.00001 -0.00004 2.07146 R9 2.80139 -0.00002 -0.00006 -0.00004 -0.00011 2.80128 R10 2.72098 0.00006 0.00018 0.00009 0.00027 2.72125 R11 2.04175 -0.00001 -0.00003 0.00000 -0.00003 2.04173 R12 2.80110 0.00001 0.00004 0.00001 0.00005 2.80115 R13 2.05885 -0.00001 -0.00001 -0.00001 -0.00002 2.05883 R14 2.06549 -0.00001 -0.00003 0.00001 -0.00002 2.06547 R15 2.07120 -0.00001 -0.00003 0.00000 -0.00004 2.07116 R16 2.68397 0.00001 0.00009 -0.00001 0.00008 2.68405 R17 1.82726 -0.00002 -0.00002 0.00000 -0.00002 1.82724 R18 2.70158 0.00000 -0.00003 0.00001 -0.00002 2.70157 R19 1.81832 -0.00002 -0.00003 -0.00001 -0.00004 1.81829 A1 1.89832 0.00000 0.00005 0.00001 0.00005 1.89837 A2 1.89107 0.00000 -0.00006 0.00001 -0.00005 1.89102 A3 1.93468 -0.00001 -0.00002 -0.00003 -0.00005 1.93463 A4 1.90096 0.00000 0.00000 0.00001 0.00001 1.90097 A5 1.92407 0.00000 0.00005 0.00002 0.00006 1.92413 A6 1.91409 0.00000 -0.00001 -0.00002 -0.00003 1.91407 A7 1.93245 0.00000 -0.00001 -0.00001 -0.00003 1.93243 A8 1.98708 0.00000 0.00003 -0.00004 -0.00001 1.98708 A9 1.81208 0.00001 0.00005 0.00004 0.00008 1.81216 A10 1.86633 0.00001 0.00008 0.00001 0.00009 1.86642 A11 1.90304 0.00000 -0.00006 0.00002 -0.00004 1.90300 A12 1.96262 -0.00002 -0.00009 -0.00001 -0.00010 1.96252 A13 1.89564 0.00000 0.00001 0.00004 0.00005 1.89569 A14 1.97641 0.00001 0.00019 -0.00003 0.00016 1.97657 A15 1.95566 -0.00001 -0.00014 -0.00001 -0.00015 1.95552 A16 1.90465 0.00000 0.00003 0.00004 0.00007 1.90472 A17 1.85902 0.00000 -0.00010 -0.00003 -0.00013 1.85889 A18 1.86842 0.00000 -0.00001 -0.00001 -0.00002 1.86840 A19 2.08495 0.00001 0.00014 -0.00004 0.00010 2.08505 A20 2.10882 -0.00001 -0.00012 0.00001 -0.00011 2.10872 A21 2.08891 0.00000 -0.00004 0.00004 0.00001 2.08892 A22 1.94651 0.00000 0.00003 -0.00001 0.00002 1.94653 A23 1.94227 0.00000 -0.00003 -0.00001 -0.00005 1.94223 A24 1.94625 0.00000 -0.00005 0.00002 -0.00004 1.94621 A25 1.89466 0.00000 -0.00002 0.00001 -0.00001 1.89465 A26 1.87260 0.00000 0.00003 0.00001 0.00004 1.87264 A27 1.85771 0.00000 0.00006 -0.00002 0.00004 1.85775 A28 1.91579 -0.00005 -0.00010 -0.00004 -0.00015 1.91564 A29 1.75032 0.00001 -0.00003 0.00007 0.00004 1.75036 A30 1.90180 0.00003 0.00004 0.00005 0.00009 1.90189 A31 1.76246 0.00002 0.00004 0.00006 0.00011 1.76257 D1 -0.98088 0.00000 0.00057 0.00005 0.00061 -0.98027 D2 1.12247 0.00001 0.00068 0.00002 0.00070 1.12317 D3 -3.02093 0.00000 0.00062 0.00001 0.00063 -3.02030 D4 -3.08375 0.00000 0.00049 0.00005 0.00054 -3.08321 D5 -0.98040 0.00001 0.00061 0.00002 0.00063 -0.97978 D6 1.15939 0.00000 0.00054 0.00001 0.00055 1.15994 D7 1.10647 0.00000 0.00047 0.00003 0.00050 1.10698 D8 -3.07337 0.00000 0.00058 0.00001 0.00059 -3.07277 D9 -0.93357 0.00000 0.00052 0.00000 0.00052 -0.93306 D10 3.08805 0.00000 0.00004 0.00003 0.00006 3.08811 D11 -1.07641 0.00000 0.00021 0.00009 0.00030 -1.07611 D12 1.03923 0.00000 0.00023 0.00004 0.00028 1.03950 D13 -1.05509 0.00000 0.00010 -0.00001 0.00009 -1.05500 D14 1.06364 0.00000 0.00026 0.00006 0.00032 1.06397 D15 -3.10391 0.00000 0.00029 0.00001 0.00030 -3.10361 D16 1.03320 -0.00001 0.00002 0.00001 0.00003 1.03324 D17 -3.13125 0.00000 0.00019 0.00008 0.00027 -3.13098 D18 -1.01562 0.00000 0.00022 0.00003 0.00025 -1.01537 D19 3.12061 0.00000 -0.00003 -0.00002 -0.00005 3.12056 D20 1.06011 0.00000 -0.00001 -0.00004 -0.00004 1.06007 D21 -1.00671 0.00000 -0.00001 -0.00005 -0.00006 -1.00677 D22 0.02513 -0.00001 0.00134 -0.00098 0.00036 0.02549 D23 3.13286 0.00000 0.00071 -0.00037 0.00034 3.13320 D24 2.13878 0.00000 0.00150 -0.00092 0.00058 2.13937 D25 -1.03667 0.00000 0.00087 -0.00031 0.00056 -1.03611 D26 -2.13896 0.00000 0.00140 -0.00095 0.00046 -2.13851 D27 0.96877 0.00000 0.00077 -0.00033 0.00043 0.96920 D28 1.44291 0.00000 0.00028 0.00010 0.00037 1.44329 D29 -0.62769 0.00000 0.00040 0.00007 0.00047 -0.62722 D30 -2.66352 0.00001 0.00042 0.00004 0.00046 -2.66305 D31 2.72202 0.00000 -0.00037 0.00022 -0.00015 2.72187 D32 0.60344 0.00000 -0.00034 0.00022 -0.00012 0.60332 D33 -1.46800 0.00000 -0.00035 0.00024 -0.00011 -1.46812 D34 -0.45351 0.00000 -0.00100 0.00083 -0.00017 -0.45368 D35 -2.57209 0.00000 -0.00097 0.00083 -0.00014 -2.57223 D36 1.63965 0.00000 -0.00098 0.00085 -0.00013 1.63952 D37 1.69971 -0.00001 -0.00032 0.00013 -0.00020 1.69951 D38 1.95375 0.00000 -0.00006 -0.00021 -0.00027 1.95348 Item Value Threshold Converged? Maximum Force 0.000064 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001411 0.001800 YES RMS Displacement 0.000443 0.001200 YES Predicted change in Energy=-2.965096D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0882 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0885 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0882 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5171 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0967 -DE/DX = 0.0 ! ! R6 R(5,7) 1.533 -DE/DX = 0.0 ! ! R7 R(5,15) 1.4182 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0962 -DE/DX = 0.0 ! ! R9 R(7,9) 1.4824 -DE/DX = 0.0 ! ! R10 R(7,18) 1.4399 -DE/DX = 0.0001 ! ! R11 R(9,10) 1.0804 -DE/DX = 0.0 ! ! R12 R(9,11) 1.4823 -DE/DX = 0.0 ! ! R13 R(11,12) 1.0895 -DE/DX = 0.0 ! ! R14 R(11,13) 1.093 -DE/DX = 0.0 ! ! R15 R(11,14) 1.096 -DE/DX = 0.0 ! ! R16 R(15,16) 1.4203 -DE/DX = 0.0 ! ! R17 R(16,17) 0.9669 -DE/DX = 0.0 ! ! R18 R(18,19) 1.4296 -DE/DX = 0.0 ! ! R19 R(19,20) 0.9622 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.7655 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.3502 -DE/DX = 0.0 ! ! A3 A(1,2,5) 110.8488 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.9172 -DE/DX = 0.0 ! ! A5 A(3,2,5) 110.2409 -DE/DX = 0.0 ! ! A6 A(4,2,5) 109.6695 -DE/DX = 0.0 ! ! A7 A(2,5,6) 110.7215 -DE/DX = 0.0 ! ! A8 A(2,5,7) 113.8515 -DE/DX = 0.0 ! ! A9 A(2,5,15) 103.8245 -DE/DX = 0.0 ! ! A10 A(6,5,7) 106.9331 -DE/DX = 0.0 ! ! A11 A(6,5,15) 109.0362 -DE/DX = 0.0 ! ! A12 A(7,5,15) 112.4498 -DE/DX = 0.0 ! ! A13 A(5,7,8) 108.6121 -DE/DX = 0.0 ! ! A14 A(5,7,9) 113.24 -DE/DX = 0.0 ! ! A15 A(5,7,18) 112.0513 -DE/DX = 0.0 ! ! A16 A(8,7,9) 109.1286 -DE/DX = 0.0 ! ! A17 A(8,7,18) 106.5141 -DE/DX = 0.0 ! ! A18 A(9,7,18) 107.0526 -DE/DX = 0.0 ! ! A19 A(7,9,10) 119.4591 -DE/DX = 0.0 ! ! A20 A(7,9,11) 120.8268 -DE/DX = 0.0 ! ! A21 A(10,9,11) 119.6859 -DE/DX = 0.0 ! ! A22 A(9,11,12) 111.5268 -DE/DX = 0.0 ! ! A23 A(9,11,13) 111.284 -DE/DX = 0.0 ! ! A24 A(9,11,14) 111.512 -DE/DX = 0.0 ! ! A25 A(12,11,13) 108.556 -DE/DX = 0.0 ! ! A26 A(12,11,14) 107.2921 -DE/DX = 0.0 ! ! A27 A(13,11,14) 106.4388 -DE/DX = 0.0 ! ! A28 A(5,15,16) 109.7666 -DE/DX = 0.0 ! ! A29 A(15,16,17) 100.2858 -DE/DX = 0.0 ! ! A30 A(7,18,19) 108.965 -DE/DX = 0.0 ! ! A31 A(18,19,20) 100.9814 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) -56.2003 -DE/DX = 0.0 ! ! D2 D(1,2,5,7) 64.3126 -DE/DX = 0.0 ! ! D3 D(1,2,5,15) -173.0864 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) -176.6859 -DE/DX = 0.0 ! ! D5 D(3,2,5,7) -56.173 -DE/DX = 0.0 ! ! D6 D(3,2,5,15) 66.428 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 63.3963 -DE/DX = 0.0 ! ! D8 D(4,2,5,7) -176.0908 -DE/DX = 0.0 ! ! D9 D(4,2,5,15) -53.4898 -DE/DX = 0.0 ! ! D10 D(2,5,7,8) 176.9321 -DE/DX = 0.0 ! ! D11 D(2,5,7,9) -61.6736 -DE/DX = 0.0 ! ! D12 D(2,5,7,18) 59.5434 -DE/DX = 0.0 ! ! D13 D(6,5,7,8) -60.4519 -DE/DX = 0.0 ! ! D14 D(6,5,7,9) 60.9424 -DE/DX = 0.0 ! ! D15 D(6,5,7,18) -177.8407 -DE/DX = 0.0 ! ! D16 D(15,5,7,8) 59.1981 -DE/DX = 0.0 ! ! D17 D(15,5,7,9) -179.4076 -DE/DX = 0.0 ! ! D18 D(15,5,7,18) -58.1906 -DE/DX = 0.0 ! ! D19 D(2,5,15,16) 178.798 -DE/DX = 0.0 ! ! D20 D(6,5,15,16) 60.7399 -DE/DX = 0.0 ! ! D21 D(7,5,15,16) -57.6802 -DE/DX = 0.0 ! ! D22 D(5,7,9,10) 1.4399 -DE/DX = 0.0 ! ! D23 D(5,7,9,11) 179.4998 -DE/DX = 0.0 ! ! D24 D(8,7,9,10) 122.5433 -DE/DX = 0.0 ! ! D25 D(8,7,9,11) -59.3969 -DE/DX = 0.0 ! ! D26 D(18,7,9,10) -122.5535 -DE/DX = 0.0 ! ! D27 D(18,7,9,11) 55.5063 -DE/DX = 0.0 ! ! D28 D(5,7,18,19) 82.6728 -DE/DX = 0.0 ! ! D29 D(8,7,18,19) -35.9642 -DE/DX = 0.0 ! ! D30 D(9,7,18,19) -152.6083 -DE/DX = 0.0 ! ! D31 D(7,9,11,12) 155.9604 -DE/DX = 0.0 ! ! D32 D(7,9,11,13) 34.5746 -DE/DX = 0.0 ! ! D33 D(7,9,11,14) -84.1104 -DE/DX = 0.0 ! ! D34 D(10,9,11,12) -25.9841 -DE/DX = 0.0 ! ! D35 D(10,9,11,13) -147.3699 -DE/DX = 0.0 ! ! D36 D(10,9,11,14) 93.9451 -DE/DX = 0.0 ! ! D37 D(5,15,16,17) 97.3864 -DE/DX = 0.0 ! ! D38 D(7,18,19,20) 111.9419 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.160280 2.607309 0.822029 2 6 0 -0.696542 1.940335 0.894630 3 1 0 -0.644583 1.405282 1.841123 4 1 0 -1.602337 2.543306 0.879473 5 6 0 -0.716716 0.959303 -0.262472 6 1 0 -0.709723 1.490624 -1.221848 7 6 0 0.474303 -0.005703 -0.277836 8 1 0 0.345904 -0.706685 -1.110765 9 6 0 1.781116 0.680175 -0.417196 10 1 0 1.811992 1.758824 -0.471332 11 6 0 3.045875 -0.092490 -0.440044 12 1 0 3.838881 0.453710 -0.949757 13 1 0 2.912755 -1.056828 -0.937042 14 1 0 3.400976 -0.312220 0.573318 15 8 0 -1.956627 0.286944 -0.115112 16 8 0 -2.119758 -0.655465 -1.165107 17 1 0 -1.827645 -1.462482 -0.719710 18 8 0 0.540761 -0.801505 0.920306 19 8 0 -0.344986 -1.915806 0.787673 20 1 0 0.282218 -2.644076 0.741909 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088241 0.000000 3 H 1.769527 1.088499 0.000000 4 H 1.764713 1.088241 1.771204 0.000000 5 C 2.158978 1.517140 2.151561 2.144161 0.000000 6 H 2.486227 2.163768 3.064852 2.514050 1.096701 7 C 2.852394 2.555899 2.780786 3.485577 1.532971 8 H 3.840925 3.480663 3.762328 4.280086 2.150414 9 C 2.806535 3.073708 3.392610 4.074354 2.518137 10 H 2.262933 2.862087 3.392227 3.754694 2.660304 11 C 4.148302 4.463118 4.589829 5.504037 3.910869 12 H 4.616203 5.116823 5.366186 6.108956 4.634808 13 H 4.908804 5.036371 5.141482 6.053655 4.206291 14 H 4.368938 4.686886 4.574242 5.768960 4.389841 15 O 3.277746 2.311080 2.607488 2.491162 1.418154 16 O 4.448930 3.606416 3.931951 3.831471 2.321800 17 H 4.784559 3.932512 4.022632 4.319084 2.703382 18 O 3.431391 3.008200 2.668868 3.972694 2.465899 19 O 4.551378 3.873610 3.497019 4.633901 3.083382 20 H 5.253412 4.690215 4.297038 5.520816 3.871821 6 7 8 9 10 6 H 0.000000 7 C 2.128866 0.000000 8 H 2.440257 1.096190 0.000000 9 C 2.740177 1.482434 2.112877 0.000000 10 H 2.644665 2.222703 2.938881 1.080448 0.000000 11 C 4.149938 2.578144 2.849025 1.482278 2.225042 12 H 4.673224 3.461636 3.684199 2.137593 2.457742 13 H 4.437676 2.735957 2.596440 2.137294 3.058833 14 H 4.834327 3.063304 3.510727 2.142408 2.811652 15 O 2.056326 2.453883 2.698199 3.770492 4.061503 16 O 2.568486 2.817551 2.466793 4.190480 4.665702 17 H 3.197300 2.759787 2.334196 4.207808 4.866771 18 O 3.377335 1.439882 2.042599 2.350057 3.179304 19 O 3.971772 2.335602 2.354437 3.565268 4.443034 20 H 4.683592 2.835099 2.681407 3.826338 4.816398 11 12 13 14 15 11 C 0.000000 12 H 1.089495 0.000000 13 H 1.093012 1.771890 0.000000 14 H 1.096030 1.760161 1.753280 0.000000 15 O 5.027383 5.857675 5.117829 5.434781 0.000000 16 O 5.246563 6.064819 5.053642 5.798142 1.420295 17 H 5.070137 5.986170 4.762686 5.507586 1.855443 18 O 2.937491 3.993782 3.023456 2.922436 2.914406 19 O 4.041004 5.112535 3.784886 4.080401 2.874807 20 H 3.942767 5.010775 3.501137 3.897773 3.786528 16 17 18 19 20 16 O 0.000000 17 H 0.966946 0.000000 18 O 3.383583 2.955654 0.000000 19 O 2.924316 2.162402 1.429617 0.000000 20 H 3.655239 2.825600 1.869154 0.962214 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.128514 2.604445 0.825895 2 6 0 -0.717760 1.925109 0.907085 3 1 0 -0.647572 1.389691 1.852194 4 1 0 -1.632250 2.514989 0.902838 5 6 0 -0.736698 0.945319 -0.251090 6 1 0 -0.748034 1.477870 -1.209741 7 6 0 0.467839 -0.002413 -0.281038 8 1 0 0.340273 -0.704142 -1.113466 9 6 0 1.763014 0.702389 -0.433958 10 1 0 1.777761 1.781437 -0.486929 11 6 0 3.038428 -0.051950 -0.471942 12 1 0 3.817767 0.506245 -0.989675 13 1 0 2.913672 -1.017490 -0.968775 14 1 0 3.407915 -0.267793 0.537103 15 8 0 -1.965088 0.254989 -0.090895 16 8 0 -2.126323 -0.688375 -1.140325 17 1 0 -1.817687 -1.491650 -0.699330 18 8 0 0.559077 -0.798655 0.915179 19 8 0 -0.311966 -1.925433 0.790846 20 1 0 0.325103 -2.644537 0.737096 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0821065 1.2009037 0.9715440 ********************************************************************** 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 -- -19.32481 -19.32327 -19.30498 -19.29733 -10.35008 Alpha occ. eigenvalues -- -10.34326 -10.31328 -10.29182 -10.27780 -1.24742 Alpha occ. eigenvalues -- -1.22772 -1.03831 -1.00673 -0.89870 -0.85034 Alpha occ. eigenvalues -- -0.79394 -0.71500 -0.67436 -0.63694 -0.63280 Alpha occ. eigenvalues -- -0.60345 -0.56155 -0.55737 -0.54011 -0.52470 Alpha occ. eigenvalues -- -0.51363 -0.50226 -0.48764 -0.47041 -0.45657 Alpha occ. eigenvalues -- -0.45356 -0.43553 -0.40377 -0.38205 -0.37304 Alpha occ. eigenvalues -- -0.34896 -0.29282 Alpha virt. eigenvalues -- 0.02412 0.03056 0.03884 0.03951 0.05199 Alpha virt. eigenvalues -- 0.05561 0.05731 0.05897 0.06541 0.07903 Alpha virt. eigenvalues -- 0.08073 0.09327 0.10145 0.10736 0.11316 Alpha virt. eigenvalues -- 0.11428 0.11837 0.12098 0.12361 0.12731 Alpha virt. eigenvalues -- 0.13048 0.13781 0.14033 0.14745 0.15282 Alpha virt. eigenvalues -- 0.15596 0.16201 0.16305 0.16796 0.17830 Alpha virt. eigenvalues -- 0.18093 0.18829 0.19199 0.20264 0.20762 Alpha virt. eigenvalues -- 0.21419 0.21983 0.22636 0.22732 0.23177 Alpha virt. eigenvalues -- 0.23654 0.24138 0.24627 0.25056 0.25644 Alpha virt. eigenvalues -- 0.26095 0.26389 0.26538 0.27780 0.27905 Alpha virt. eigenvalues -- 0.28937 0.29024 0.29391 0.30174 0.30776 Alpha virt. eigenvalues -- 0.31434 0.31934 0.32478 0.32935 0.33266 Alpha virt. eigenvalues -- 0.33564 0.34020 0.34217 0.34839 0.35774 Alpha virt. eigenvalues -- 0.36383 0.36822 0.37235 0.38014 0.38207 Alpha virt. eigenvalues -- 0.39057 0.39313 0.39606 0.40495 0.40790 Alpha virt. eigenvalues -- 0.41559 0.41867 0.42183 0.42312 0.42790 Alpha virt. eigenvalues -- 0.43046 0.43486 0.43943 0.44279 0.44946 Alpha virt. eigenvalues -- 0.45897 0.45921 0.46172 0.46939 0.47406 Alpha virt. eigenvalues -- 0.47504 0.48148 0.48620 0.48857 0.49371 Alpha virt. eigenvalues -- 0.50173 0.50647 0.51287 0.51966 0.52177 Alpha virt. eigenvalues -- 0.53095 0.53531 0.53750 0.54379 0.54817 Alpha virt. eigenvalues -- 0.55380 0.56342 0.56584 0.56878 0.57282 Alpha virt. eigenvalues -- 0.57588 0.58817 0.59542 0.60823 0.61252 Alpha virt. eigenvalues -- 0.61597 0.62653 0.63390 0.64254 0.65320 Alpha virt. eigenvalues -- 0.66566 0.67340 0.67907 0.68508 0.69525 Alpha virt. eigenvalues -- 0.69997 0.70372 0.71768 0.72266 0.73304 Alpha virt. eigenvalues -- 0.74603 0.74607 0.76090 0.76189 0.76449 Alpha virt. eigenvalues -- 0.77341 0.77977 0.78834 0.79150 0.80206 Alpha virt. eigenvalues -- 0.80783 0.81381 0.81882 0.83147 0.83392 Alpha virt. eigenvalues -- 0.83801 0.84769 0.85407 0.86055 0.86506 Alpha virt. eigenvalues -- 0.86964 0.87809 0.88073 0.89353 0.89750 Alpha virt. eigenvalues -- 0.90103 0.90858 0.90959 0.91837 0.92183 Alpha virt. eigenvalues -- 0.92827 0.93393 0.94049 0.94412 0.94893 Alpha virt. eigenvalues -- 0.95361 0.96051 0.96902 0.97956 0.98385 Alpha virt. eigenvalues -- 0.98628 0.99974 1.00635 1.00881 1.01274 Alpha virt. eigenvalues -- 1.01774 1.02099 1.02727 1.03523 1.03891 Alpha virt. eigenvalues -- 1.04962 1.05666 1.06259 1.06833 1.07368 Alpha virt. eigenvalues -- 1.08155 1.09591 1.09793 1.10171 1.11110 Alpha virt. eigenvalues -- 1.12050 1.12418 1.12674 1.13624 1.14451 Alpha virt. eigenvalues -- 1.14934 1.15465 1.16053 1.16669 1.18029 Alpha virt. eigenvalues -- 1.18420 1.18918 1.19248 1.20653 1.21313 Alpha virt. eigenvalues -- 1.22604 1.22976 1.23396 1.23992 1.24933 Alpha virt. eigenvalues -- 1.26271 1.26534 1.26581 1.28602 1.28837 Alpha virt. eigenvalues -- 1.30014 1.30893 1.31892 1.32267 1.33543 Alpha virt. eigenvalues -- 1.34316 1.35033 1.36016 1.36363 1.37349 Alpha virt. eigenvalues -- 1.37852 1.39234 1.39416 1.39884 1.40374 Alpha virt. eigenvalues -- 1.42414 1.43083 1.43436 1.44589 1.45156 Alpha virt. eigenvalues -- 1.46501 1.46808 1.48089 1.48199 1.48872 Alpha virt. eigenvalues -- 1.49474 1.50448 1.51603 1.51742 1.52494 Alpha virt. eigenvalues -- 1.53469 1.54197 1.55268 1.55766 1.56520 Alpha virt. eigenvalues -- 1.57160 1.57930 1.58588 1.58970 1.59900 Alpha virt. eigenvalues -- 1.60978 1.61785 1.62320 1.62679 1.63202 Alpha virt. eigenvalues -- 1.64013 1.64927 1.66077 1.66538 1.68181 Alpha virt. eigenvalues -- 1.69523 1.69784 1.71176 1.71921 1.73025 Alpha virt. eigenvalues -- 1.73228 1.73457 1.74527 1.75520 1.75844 Alpha virt. eigenvalues -- 1.77246 1.77900 1.78315 1.79280 1.80045 Alpha virt. eigenvalues -- 1.81467 1.82198 1.83720 1.84570 1.84965 Alpha virt. eigenvalues -- 1.85393 1.86677 1.87902 1.88448 1.89496 Alpha virt. eigenvalues -- 1.90733 1.90951 1.91978 1.94074 1.94398 Alpha virt. eigenvalues -- 1.96196 1.97592 1.97903 1.98609 2.00285 Alpha virt. eigenvalues -- 2.01732 2.02435 2.03230 2.04793 2.05072 Alpha virt. eigenvalues -- 2.05542 2.05922 2.07751 2.08755 2.09721 Alpha virt. eigenvalues -- 2.11290 2.11702 2.11824 2.14162 2.14370 Alpha virt. eigenvalues -- 2.15526 2.17785 2.18200 2.18640 2.19153 Alpha virt. eigenvalues -- 2.19594 2.21295 2.21717 2.23122 2.24099 Alpha virt. eigenvalues -- 2.26040 2.27677 2.28427 2.30643 2.32047 Alpha virt. eigenvalues -- 2.32162 2.32759 2.34248 2.37074 2.38250 Alpha virt. eigenvalues -- 2.39101 2.40364 2.42410 2.44520 2.45098 Alpha virt. eigenvalues -- 2.46650 2.47275 2.49398 2.50365 2.52253 Alpha virt. eigenvalues -- 2.53031 2.53824 2.56803 2.58478 2.60644 Alpha virt. eigenvalues -- 2.61338 2.62467 2.62736 2.64368 2.68102 Alpha virt. eigenvalues -- 2.69103 2.70321 2.71121 2.74287 2.76442 Alpha virt. eigenvalues -- 2.77975 2.78688 2.80487 2.82648 2.82946 Alpha virt. eigenvalues -- 2.84126 2.87495 2.88447 2.89247 2.91317 Alpha virt. eigenvalues -- 2.93306 2.94888 2.97804 2.98858 3.02126 Alpha virt. eigenvalues -- 3.02492 3.04679 3.06010 3.07623 3.10270 Alpha virt. eigenvalues -- 3.12550 3.14047 3.15002 3.17106 3.18916 Alpha virt. eigenvalues -- 3.20255 3.21738 3.23719 3.25572 3.26389 Alpha virt. eigenvalues -- 3.28302 3.29536 3.29755 3.31328 3.34237 Alpha virt. eigenvalues -- 3.34931 3.35673 3.37900 3.39287 3.39901 Alpha virt. eigenvalues -- 3.40943 3.42625 3.44178 3.46665 3.47138 Alpha virt. eigenvalues -- 3.48641 3.49463 3.51144 3.51549 3.52557 Alpha virt. eigenvalues -- 3.53330 3.55743 3.57375 3.58526 3.60259 Alpha virt. eigenvalues -- 3.60511 3.62063 3.62170 3.63484 3.67002 Alpha virt. eigenvalues -- 3.68466 3.68631 3.70181 3.71865 3.72368 Alpha virt. eigenvalues -- 3.74146 3.75628 3.76169 3.77140 3.77845 Alpha virt. eigenvalues -- 3.78743 3.79388 3.80397 3.84252 3.84606 Alpha virt. eigenvalues -- 3.85384 3.88634 3.89962 3.91788 3.93388 Alpha virt. eigenvalues -- 3.94824 3.96048 3.96641 3.97101 3.99288 Alpha virt. eigenvalues -- 4.00812 4.00991 4.03453 4.04330 4.06782 Alpha virt. eigenvalues -- 4.08370 4.09150 4.09475 4.10702 4.13274 Alpha virt. eigenvalues -- 4.14438 4.15552 4.16774 4.17954 4.18790 Alpha virt. eigenvalues -- 4.19029 4.20616 4.22263 4.23328 4.25495 Alpha virt. eigenvalues -- 4.26618 4.26868 4.29561 4.30521 4.33057 Alpha virt. eigenvalues -- 4.33757 4.34186 4.38407 4.39905 4.40774 Alpha virt. eigenvalues -- 4.42124 4.43570 4.45171 4.46592 4.49046 Alpha virt. eigenvalues -- 4.49812 4.50929 4.51912 4.52258 4.53387 Alpha virt. eigenvalues -- 4.55268 4.55910 4.58681 4.60704 4.61541 Alpha virt. eigenvalues -- 4.62798 4.63500 4.64750 4.65889 4.66903 Alpha virt. eigenvalues -- 4.69308 4.70673 4.71467 4.73472 4.75036 Alpha virt. eigenvalues -- 4.76500 4.78930 4.81066 4.82342 4.83829 Alpha virt. eigenvalues -- 4.85354 4.87723 4.91410 4.92084 4.93730 Alpha virt. eigenvalues -- 4.95382 4.97006 4.97295 5.00101 5.01730 Alpha virt. eigenvalues -- 5.02705 5.02836 5.05338 5.08631 5.10197 Alpha virt. eigenvalues -- 5.10621 5.12145 5.14655 5.15067 5.16950 Alpha virt. eigenvalues -- 5.18687 5.18922 5.20453 5.23094 5.23778 Alpha virt. eigenvalues -- 5.25378 5.27463 5.27670 5.28224 5.31513 Alpha virt. eigenvalues -- 5.32124 5.34629 5.37003 5.39260 5.42439 Alpha virt. eigenvalues -- 5.45296 5.47536 5.48216 5.50321 5.52594 Alpha virt. eigenvalues -- 5.58041 5.60480 5.63296 5.65258 5.67771 Alpha virt. eigenvalues -- 5.72731 5.73449 5.78387 5.81864 5.84495 Alpha virt. eigenvalues -- 5.88701 5.94885 5.95338 5.96305 5.98465 Alpha virt. eigenvalues -- 6.00412 6.00939 6.03806 6.11383 6.16025 Alpha virt. eigenvalues -- 6.18957 6.28170 6.29571 6.31986 6.36028 Alpha virt. eigenvalues -- 6.39452 6.42775 6.46976 6.48483 6.50533 Alpha virt. eigenvalues -- 6.53419 6.55500 6.56536 6.57086 6.58775 Alpha virt. eigenvalues -- 6.61379 6.65430 6.67006 6.68187 6.73852 Alpha virt. eigenvalues -- 6.77612 6.79487 6.81669 6.85108 6.87763 Alpha virt. eigenvalues -- 6.90539 6.94539 6.96405 6.97706 6.99735 Alpha virt. eigenvalues -- 7.02598 7.02910 7.03802 7.05039 7.08693 Alpha virt. eigenvalues -- 7.10195 7.11276 7.12937 7.17753 7.23688 Alpha virt. eigenvalues -- 7.26848 7.32037 7.35632 7.46157 7.46976 Alpha virt. eigenvalues -- 7.48878 7.64952 7.66902 7.70622 7.78816 Alpha virt. eigenvalues -- 7.81359 7.86669 8.21296 8.28301 8.35808 Alpha virt. eigenvalues -- 8.42906 15.12562 15.14212 15.46887 15.84424 Alpha virt. eigenvalues -- 16.43873 17.05636 17.93030 18.24089 19.44091 Beta occ. eigenvalues -- -19.32458 -19.32213 -19.30497 -19.29728 -10.35088 Beta occ. eigenvalues -- -10.34317 -10.30233 -10.29252 -10.27777 -1.24578 Beta occ. eigenvalues -- -1.22746 -1.03561 -1.00603 -0.88221 -0.84695 Beta occ. eigenvalues -- -0.79159 -0.70499 -0.66297 -0.63497 -0.63015 Beta occ. eigenvalues -- -0.59922 -0.55782 -0.55395 -0.53868 -0.52328 Beta occ. eigenvalues -- -0.50206 -0.49591 -0.48295 -0.46811 -0.45609 Beta occ. eigenvalues -- -0.44993 -0.43213 -0.40286 -0.38059 -0.37185 Beta occ. eigenvalues -- -0.34591 Beta virt. eigenvalues -- -0.00649 0.02633 0.03287 0.04008 0.04298 Beta virt. eigenvalues -- 0.05416 0.05836 0.05868 0.06080 0.06741 Beta virt. eigenvalues -- 0.08054 0.08255 0.09560 0.10502 0.10987 Beta virt. eigenvalues -- 0.11509 0.11678 0.12107 0.12272 0.12632 Beta virt. eigenvalues -- 0.12814 0.13221 0.13938 0.14176 0.14851 Beta virt. eigenvalues -- 0.15412 0.15758 0.16456 0.16711 0.16948 Beta virt. eigenvalues -- 0.18024 0.18231 0.18986 0.19306 0.20407 Beta virt. eigenvalues -- 0.20942 0.21495 0.22187 0.22811 0.23027 Beta virt. eigenvalues -- 0.23322 0.23853 0.24394 0.24858 0.25239 Beta virt. eigenvalues -- 0.25845 0.26188 0.26516 0.26790 0.27893 Beta virt. eigenvalues -- 0.28060 0.29036 0.29178 0.29567 0.30325 Beta virt. eigenvalues -- 0.31043 0.31539 0.32010 0.32648 0.33051 Beta virt. eigenvalues -- 0.33355 0.33761 0.34108 0.34440 0.35099 Beta virt. eigenvalues -- 0.36226 0.36501 0.36900 0.37424 0.38150 Beta virt. eigenvalues -- 0.38373 0.39145 0.39383 0.39683 0.40608 Beta virt. eigenvalues -- 0.41068 0.41658 0.42035 0.42390 0.42580 Beta virt. eigenvalues -- 0.43049 0.43140 0.43626 0.44091 0.44455 Beta virt. eigenvalues -- 0.45009 0.45966 0.46172 0.46258 0.47053 Beta virt. eigenvalues -- 0.47460 0.47610 0.48292 0.48737 0.48974 Beta virt. eigenvalues -- 0.49460 0.50343 0.50742 0.51410 0.52005 Beta virt. eigenvalues -- 0.52250 0.53177 0.53566 0.53786 0.54429 Beta virt. eigenvalues -- 0.55146 0.55504 0.56464 0.56706 0.56935 Beta virt. eigenvalues -- 0.57379 0.57727 0.58784 0.59598 0.60893 Beta virt. eigenvalues -- 0.61383 0.61636 0.62704 0.63433 0.64357 Beta virt. eigenvalues -- 0.65397 0.66568 0.67392 0.67912 0.68814 Beta virt. eigenvalues -- 0.69575 0.70229 0.70427 0.71755 0.72330 Beta virt. eigenvalues -- 0.73386 0.74658 0.74770 0.76059 0.76270 Beta virt. eigenvalues -- 0.76475 0.77471 0.78121 0.78880 0.79227 Beta virt. eigenvalues -- 0.80220 0.80775 0.81426 0.82147 0.83173 Beta virt. eigenvalues -- 0.83371 0.83966 0.84859 0.85381 0.86029 Beta virt. eigenvalues -- 0.86592 0.86994 0.87949 0.88124 0.89369 Beta virt. eigenvalues -- 0.89794 0.90073 0.91057 0.91160 0.91846 Beta virt. eigenvalues -- 0.92372 0.92883 0.93475 0.94028 0.94482 Beta virt. eigenvalues -- 0.95026 0.95362 0.96083 0.96962 0.98059 Beta virt. eigenvalues -- 0.98592 0.98786 1.00012 1.00622 1.00981 Beta virt. eigenvalues -- 1.01417 1.01737 1.02110 1.02711 1.03550 Beta virt. eigenvalues -- 1.03986 1.05077 1.05684 1.06244 1.06876 Beta virt. eigenvalues -- 1.07432 1.08123 1.09589 1.09929 1.10214 Beta virt. eigenvalues -- 1.11152 1.12092 1.12424 1.12713 1.13673 Beta virt. eigenvalues -- 1.14520 1.14961 1.15448 1.16154 1.16682 Beta virt. eigenvalues -- 1.18005 1.18542 1.18969 1.19328 1.20669 Beta virt. eigenvalues -- 1.21388 1.22620 1.22961 1.23362 1.23993 Beta virt. eigenvalues -- 1.24951 1.26348 1.26462 1.26722 1.28631 Beta virt. eigenvalues -- 1.28910 1.30119 1.30878 1.31894 1.32281 Beta virt. eigenvalues -- 1.33654 1.34258 1.35298 1.36089 1.36329 Beta virt. eigenvalues -- 1.37377 1.37890 1.39252 1.39415 1.39890 Beta virt. eigenvalues -- 1.40421 1.42460 1.43189 1.43588 1.44762 Beta virt. eigenvalues -- 1.45236 1.46601 1.46868 1.48137 1.48302 Beta virt. eigenvalues -- 1.48891 1.49491 1.50669 1.51655 1.52072 Beta virt. eigenvalues -- 1.52683 1.53565 1.54305 1.55349 1.55911 Beta virt. eigenvalues -- 1.56576 1.57315 1.57977 1.58599 1.59038 Beta virt. eigenvalues -- 1.60142 1.61030 1.61845 1.62435 1.62979 Beta virt. eigenvalues -- 1.63364 1.64073 1.65028 1.66152 1.66696 Beta virt. eigenvalues -- 1.68350 1.69671 1.69950 1.71231 1.71997 Beta virt. eigenvalues -- 1.73149 1.73423 1.73525 1.74738 1.75583 Beta virt. eigenvalues -- 1.75889 1.77350 1.77980 1.78509 1.79423 Beta virt. eigenvalues -- 1.80182 1.81616 1.82249 1.84100 1.84722 Beta virt. eigenvalues -- 1.85000 1.85527 1.86773 1.88052 1.88725 Beta virt. eigenvalues -- 1.89649 1.90877 1.91303 1.92051 1.94408 Beta virt. eigenvalues -- 1.94518 1.96513 1.97780 1.98084 1.98745 Beta virt. eigenvalues -- 2.00401 2.02019 2.02653 2.03362 2.04995 Beta virt. eigenvalues -- 2.05429 2.05748 2.06149 2.07943 2.08904 Beta virt. eigenvalues -- 2.09832 2.11530 2.11839 2.11947 2.14273 Beta virt. eigenvalues -- 2.14432 2.15609 2.17848 2.18356 2.18950 Beta virt. eigenvalues -- 2.19312 2.19768 2.21373 2.21853 2.23263 Beta virt. eigenvalues -- 2.24196 2.26083 2.27893 2.28546 2.30748 Beta virt. eigenvalues -- 2.32078 2.32252 2.32782 2.34621 2.37234 Beta virt. eigenvalues -- 2.38338 2.39210 2.40594 2.42574 2.44628 Beta virt. eigenvalues -- 2.45190 2.46759 2.47473 2.49534 2.50536 Beta virt. eigenvalues -- 2.52421 2.53157 2.53924 2.56937 2.58811 Beta virt. eigenvalues -- 2.60727 2.61503 2.62531 2.62802 2.64533 Beta virt. eigenvalues -- 2.68230 2.69499 2.70548 2.71184 2.74394 Beta virt. eigenvalues -- 2.76703 2.78013 2.78834 2.80582 2.82823 Beta virt. eigenvalues -- 2.83174 2.84464 2.87565 2.88741 2.89327 Beta virt. eigenvalues -- 2.91491 2.93423 2.95480 2.97945 2.99210 Beta virt. eigenvalues -- 3.02567 3.02690 3.05064 3.06296 3.07774 Beta virt. eigenvalues -- 3.10604 3.13316 3.14434 3.15752 3.17363 Beta virt. eigenvalues -- 3.19433 3.21212 3.22417 3.23888 3.25822 Beta virt. eigenvalues -- 3.26632 3.28613 3.29809 3.30309 3.31817 Beta virt. eigenvalues -- 3.34560 3.35171 3.36505 3.38379 3.39722 Beta virt. eigenvalues -- 3.40497 3.41578 3.42885 3.44532 3.47146 Beta virt. eigenvalues -- 3.47410 3.49059 3.49920 3.51462 3.52725 Beta virt. eigenvalues -- 3.53232 3.53925 3.56161 3.57835 3.58962 Beta virt. eigenvalues -- 3.60511 3.60856 3.62172 3.62585 3.63797 Beta virt. eigenvalues -- 3.67693 3.68701 3.69197 3.70852 3.72362 Beta virt. eigenvalues -- 3.72915 3.74554 3.76150 3.76645 3.77794 Beta virt. eigenvalues -- 3.78361 3.79052 3.79859 3.81079 3.84748 Beta virt. eigenvalues -- 3.85283 3.85941 3.89180 3.90290 3.91991 Beta virt. eigenvalues -- 3.93697 3.95631 3.96318 3.96889 3.97327 Beta virt. eigenvalues -- 3.99826 4.01108 4.01197 4.03717 4.04643 Beta virt. eigenvalues -- 4.07004 4.08621 4.09382 4.10206 4.10983 Beta virt. eigenvalues -- 4.13597 4.14780 4.15797 4.17086 4.18267 Beta virt. eigenvalues -- 4.19294 4.19452 4.21218 4.22779 4.23780 Beta virt. eigenvalues -- 4.25789 4.26947 4.27072 4.29723 4.30830 Beta virt. eigenvalues -- 4.33439 4.34028 4.34479 4.38890 4.40206 Beta virt. eigenvalues -- 4.41084 4.42418 4.43782 4.45573 4.46821 Beta virt. eigenvalues -- 4.49213 4.50089 4.51217 4.52169 4.52612 Beta virt. eigenvalues -- 4.53977 4.55607 4.56258 4.58846 4.60920 Beta virt. eigenvalues -- 4.61687 4.63079 4.63898 4.64808 4.66009 Beta virt. eigenvalues -- 4.67302 4.69605 4.70977 4.71629 4.73612 Beta virt. eigenvalues -- 4.75504 4.76617 4.79061 4.81243 4.82554 Beta virt. eigenvalues -- 4.83998 4.85695 4.88106 4.91762 4.92328 Beta virt. eigenvalues -- 4.93948 4.95656 4.97278 4.97526 5.00262 Beta virt. eigenvalues -- 5.01999 5.03018 5.03100 5.05599 5.08976 Beta virt. eigenvalues -- 5.10622 5.10772 5.12312 5.15001 5.15322 Beta virt. eigenvalues -- 5.17231 5.18867 5.19200 5.20748 5.23277 Beta virt. eigenvalues -- 5.24145 5.25660 5.27607 5.27912 5.28313 Beta virt. eigenvalues -- 5.31626 5.32451 5.34783 5.37391 5.39404 Beta virt. eigenvalues -- 5.42703 5.45491 5.47841 5.48486 5.50411 Beta virt. eigenvalues -- 5.52859 5.58329 5.60747 5.63378 5.65480 Beta virt. eigenvalues -- 5.67902 5.72950 5.73616 5.78748 5.82416 Beta virt. eigenvalues -- 5.84744 5.88859 5.95219 5.95503 5.96506 Beta virt. eigenvalues -- 5.98632 6.00534 6.01341 6.03967 6.11450 Beta virt. eigenvalues -- 6.16113 6.18996 6.28266 6.29653 6.32022 Beta virt. eigenvalues -- 6.36358 6.39519 6.42878 6.47032 6.48648 Beta virt. eigenvalues -- 6.50650 6.53581 6.55541 6.56591 6.57169 Beta virt. eigenvalues -- 6.58838 6.61400 6.65480 6.67150 6.68228 Beta virt. eigenvalues -- 6.73912 6.77727 6.79540 6.81706 6.85153 Beta virt. eigenvalues -- 6.87821 6.90598 6.94600 6.96438 6.97734 Beta virt. eigenvalues -- 6.99854 7.02660 7.02948 7.03901 7.05063 Beta virt. eigenvalues -- 7.08740 7.10234 7.11394 7.12972 7.17811 Beta virt. eigenvalues -- 7.23776 7.26987 7.32081 7.35810 7.46174 Beta virt. eigenvalues -- 7.47002 7.49020 7.65055 7.66961 7.70788 Beta virt. eigenvalues -- 7.78829 7.81387 7.86795 8.21392 8.28317 Beta virt. eigenvalues -- 8.35903 8.42914 15.12589 15.14424 15.46910 Beta virt. eigenvalues -- 15.84594 16.45295 17.05682 17.93042 18.24152 Beta virt. eigenvalues -- 19.44373 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.395517 0.309677 -0.017974 -0.028025 0.015821 -0.007922 2 C 0.309677 6.143699 0.408797 0.479505 -0.230463 -0.086496 3 H -0.017974 0.408797 0.404309 0.012599 -0.011359 -0.000619 4 H -0.028025 0.479505 0.012599 0.413472 -0.062460 -0.019966 5 C 0.015821 -0.230463 -0.011359 -0.062460 5.696026 0.397516 6 H -0.007922 -0.086496 -0.000619 -0.019966 0.397516 0.505295 7 C 0.003647 0.027218 -0.039691 -0.010599 -0.062401 -0.049221 8 H 0.007498 0.026853 0.006440 -0.001368 -0.053057 -0.009937 9 C -0.002812 -0.051613 -0.038045 -0.003376 0.011186 -0.042706 10 H 0.015074 -0.044948 -0.004402 -0.004992 0.016963 -0.009383 11 C -0.000849 -0.007502 0.002798 -0.001415 -0.038155 0.004584 12 H -0.001279 0.000897 0.000335 0.000126 0.001540 0.000127 13 H 0.000112 0.000245 0.000089 0.000126 -0.002027 0.000666 14 H 0.000251 0.000285 0.000178 -0.000252 -0.003087 0.000247 15 O -0.003502 0.034509 0.005218 0.014426 -0.104781 -0.054764 16 O 0.001455 -0.014632 -0.004505 -0.003378 -0.032360 -0.007689 17 H 0.000084 0.001544 0.000582 -0.000672 -0.010223 0.010827 18 O -0.002057 0.026846 0.022616 0.005844 0.072904 0.005070 19 O 0.000395 -0.004151 -0.001709 -0.000354 -0.002899 0.000698 20 H 0.000008 -0.002770 -0.000303 -0.000415 0.003010 -0.000068 7 8 9 10 11 12 1 H 0.003647 0.007498 -0.002812 0.015074 -0.000849 -0.001279 2 C 0.027218 0.026853 -0.051613 -0.044948 -0.007502 0.000897 3 H -0.039691 0.006440 -0.038045 -0.004402 0.002798 0.000335 4 H -0.010599 -0.001368 -0.003376 -0.004992 -0.001415 0.000126 5 C -0.062401 -0.053057 0.011186 0.016963 -0.038155 0.001540 6 H -0.049221 -0.009937 -0.042706 -0.009383 0.004584 0.000127 7 C 5.821451 0.456561 -0.946994 -0.008642 0.056311 -0.024569 8 H 0.456561 0.847291 -0.527227 0.027045 0.039371 -0.011670 9 C -0.946994 -0.527227 8.386371 0.089686 -0.141284 0.018502 10 H -0.008642 0.027045 0.089686 0.675888 -0.077236 -0.027619 11 C 0.056311 0.039371 -0.141284 -0.077236 6.001497 0.389327 12 H -0.024569 -0.011670 0.018502 -0.027619 0.389327 0.393501 13 H -0.027113 -0.002361 0.026618 -0.005335 0.388707 -0.011291 14 H 0.003635 -0.006545 -0.011745 -0.010863 0.390247 0.004342 15 O -0.006405 -0.000033 0.017378 0.004589 0.000358 -0.000546 16 O 0.030526 -0.040508 -0.005915 -0.003686 -0.000508 0.000493 17 H 0.007958 -0.008758 0.004638 -0.000713 0.000879 0.000189 18 O -0.114458 -0.130210 0.023707 0.001622 -0.025143 0.001123 19 O -0.110740 -0.025006 0.035161 -0.000757 0.002118 0.000255 20 H -0.000122 0.035702 -0.015759 0.000379 0.002890 -0.000056 13 14 15 16 17 18 1 H 0.000112 0.000251 -0.003502 0.001455 0.000084 -0.002057 2 C 0.000245 0.000285 0.034509 -0.014632 0.001544 0.026846 3 H 0.000089 0.000178 0.005218 -0.004505 0.000582 0.022616 4 H 0.000126 -0.000252 0.014426 -0.003378 -0.000672 0.005844 5 C -0.002027 -0.003087 -0.104781 -0.032360 -0.010223 0.072904 6 H 0.000666 0.000247 -0.054764 -0.007689 0.010827 0.005070 7 C -0.027113 0.003635 -0.006405 0.030526 0.007958 -0.114458 8 H -0.002361 -0.006545 -0.000033 -0.040508 -0.008758 -0.130210 9 C 0.026618 -0.011745 0.017378 -0.005915 0.004638 0.023707 10 H -0.005335 -0.010863 0.004589 -0.003686 -0.000713 0.001622 11 C 0.388707 0.390247 0.000358 -0.000508 0.000879 -0.025143 12 H -0.011291 0.004342 -0.000546 0.000493 0.000189 0.001123 13 H 0.372973 0.001191 -0.000375 0.000371 0.000408 0.003326 14 H 0.001191 0.354026 0.000203 0.000118 -0.000043 0.009341 15 O -0.000375 0.000203 8.768944 -0.228978 0.025273 -0.016171 16 O 0.000371 0.000118 -0.228978 8.574886 0.163381 0.004819 17 H 0.000408 -0.000043 0.025273 0.163381 0.543868 -0.009890 18 O 0.003326 0.009341 -0.016171 0.004819 -0.009890 8.771171 19 O -0.002838 -0.001354 0.001650 -0.004350 0.011722 -0.176733 20 H -0.002788 -0.000061 0.002062 0.000340 -0.008937 0.011824 19 20 1 H 0.000395 0.000008 2 C -0.004151 -0.002770 3 H -0.001709 -0.000303 4 H -0.000354 -0.000415 5 C -0.002899 0.003010 6 H 0.000698 -0.000068 7 C -0.110740 -0.000122 8 H -0.025006 0.035702 9 C 0.035161 -0.015759 10 H -0.000757 0.000379 11 C 0.002118 0.002890 12 H 0.000255 -0.000056 13 H -0.002838 -0.002788 14 H -0.001354 -0.000061 15 O 0.001650 0.002062 16 O -0.004350 0.000340 17 H 0.011722 -0.008937 18 O -0.176733 0.011824 19 O 8.353877 0.182380 20 H 0.182380 0.667551 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.002622 0.004717 0.001715 -0.000850 -0.001471 -0.001609 2 C 0.004717 0.034477 0.000874 -0.002677 -0.013265 -0.008921 3 H 0.001715 0.000874 -0.006421 0.001005 0.002177 -0.002015 4 H -0.000850 -0.002677 0.001005 -0.000192 -0.000810 0.001204 5 C -0.001471 -0.013265 0.002177 -0.000810 0.019795 0.003909 6 H -0.001609 -0.008921 -0.002015 0.001204 0.003909 -0.003269 7 C -0.005607 -0.011907 -0.004622 0.001483 0.016143 0.004570 8 H -0.000552 -0.003916 -0.000598 0.000184 -0.001508 -0.000333 9 C -0.000193 -0.004450 0.003827 0.000875 -0.006849 0.007607 10 H -0.003383 -0.004398 -0.000367 0.000043 0.003785 0.002472 11 C 0.000435 0.000065 -0.000517 -0.000123 -0.001387 -0.000977 12 H -0.000085 -0.000070 -0.000030 0.000005 -0.000170 0.000036 13 H 0.000074 0.000023 0.000051 -0.000030 -0.000202 -0.000035 14 H 0.000545 0.000577 0.000052 -0.000040 -0.000920 -0.000322 15 O -0.000300 0.001183 0.000396 0.000155 -0.001897 0.000536 16 O 0.000214 0.001413 0.000173 0.000014 -0.000970 -0.000436 17 H -0.000028 -0.000508 0.000018 -0.000068 0.000585 0.000274 18 O 0.000793 0.005512 -0.000100 0.000251 0.005149 -0.001486 19 O -0.000102 -0.001632 0.000112 -0.000074 -0.000601 0.000273 20 H -0.000080 -0.000247 -0.000046 0.000016 0.000147 0.000109 7 8 9 10 11 12 1 H -0.005607 -0.000552 -0.000193 -0.003383 0.000435 -0.000085 2 C -0.011907 -0.003916 -0.004450 -0.004398 0.000065 -0.000070 3 H -0.004622 -0.000598 0.003827 -0.000367 -0.000517 -0.000030 4 H 0.001483 0.000184 0.000875 0.000043 -0.000123 0.000005 5 C 0.016143 -0.001508 -0.006849 0.003785 -0.001387 -0.000170 6 H 0.004570 -0.000333 0.007607 0.002472 -0.000977 0.000036 7 C -0.037205 0.045144 -0.036078 0.023987 0.002931 0.000113 8 H 0.045144 0.074022 -0.048065 0.003226 0.000987 -0.001009 9 C -0.036078 -0.048065 1.260037 -0.056225 -0.065045 0.007629 10 H 0.023987 0.003226 -0.056225 -0.072106 0.000092 0.000315 11 C 0.002931 0.000987 -0.065045 0.000092 -0.032816 0.003692 12 H 0.000113 -0.001009 0.007629 0.000315 0.003692 0.007339 13 H 0.001530 0.001509 -0.012413 -0.000967 0.010119 0.002045 14 H 0.001962 0.000204 -0.022241 -0.002073 0.020817 -0.003025 15 O 0.000723 -0.000619 -0.000514 -0.000389 0.000231 0.000015 16 O -0.002875 -0.004671 0.002848 -0.000291 -0.000282 -0.000004 17 H 0.001552 0.001106 -0.001578 0.000012 0.000241 0.000006 18 O -0.036265 -0.026405 0.008400 -0.003042 0.002796 0.000141 19 O 0.007307 0.005009 -0.002609 0.000790 0.001009 -0.000073 20 H 0.001409 0.000864 -0.000393 0.000189 -0.000220 -0.000005 13 14 15 16 17 18 1 H 0.000074 0.000545 -0.000300 0.000214 -0.000028 0.000793 2 C 0.000023 0.000577 0.001183 0.001413 -0.000508 0.005512 3 H 0.000051 0.000052 0.000396 0.000173 0.000018 -0.000100 4 H -0.000030 -0.000040 0.000155 0.000014 -0.000068 0.000251 5 C -0.000202 -0.000920 -0.001897 -0.000970 0.000585 0.005149 6 H -0.000035 -0.000322 0.000536 -0.000436 0.000274 -0.001486 7 C 0.001530 0.001962 0.000723 -0.002875 0.001552 -0.036265 8 H 0.001509 0.000204 -0.000619 -0.004671 0.001106 -0.026405 9 C -0.012413 -0.022241 -0.000514 0.002848 -0.001578 0.008400 10 H -0.000967 -0.002073 -0.000389 -0.000291 0.000012 -0.003042 11 C 0.010119 0.020817 0.000231 -0.000282 0.000241 0.002796 12 H 0.002045 -0.003025 0.000015 -0.000004 0.000006 0.000141 13 H 0.001762 0.000063 -0.000027 -0.000001 -0.000022 0.000135 14 H 0.000063 0.042403 0.000015 0.000033 0.000014 0.000464 15 O -0.000027 0.000015 0.000633 0.000169 -0.000078 -0.000198 16 O -0.000001 0.000033 0.000169 0.003219 -0.000106 0.001962 17 H -0.000022 0.000014 -0.000078 -0.000106 -0.000210 -0.000884 18 O 0.000135 0.000464 -0.000198 0.001962 -0.000884 0.078477 19 O 0.000129 -0.000445 0.000012 -0.000459 0.000122 -0.007511 20 H -0.000003 -0.000172 -0.000008 -0.000129 0.000103 -0.002256 19 20 1 H -0.000102 -0.000080 2 C -0.001632 -0.000247 3 H 0.000112 -0.000046 4 H -0.000074 0.000016 5 C -0.000601 0.000147 6 H 0.000273 0.000109 7 C 0.007307 0.001409 8 H 0.005009 0.000864 9 C -0.002609 -0.000393 10 H 0.000790 0.000189 11 C 0.001009 -0.000220 12 H -0.000073 -0.000005 13 H 0.000129 -0.000003 14 H -0.000445 -0.000172 15 O 0.000012 -0.000008 16 O -0.000459 -0.000129 17 H 0.000122 0.000103 18 O -0.007511 -0.002256 19 O 0.012025 0.001496 20 H 0.001496 -0.000553 Mulliken charges and spin densities: 1 2 1 H 0.314879 -0.003147 2 C -1.017499 -0.003152 3 H 0.254647 -0.004315 4 H 0.211175 0.000371 5 C 0.398307 0.021639 6 H 0.363741 0.001585 7 C 0.993648 -0.025707 8 H 0.369918 0.044579 9 C -0.825770 1.034568 10 H 0.367328 -0.108329 11 C -0.986996 -0.057951 12 H 0.266274 0.016864 13 H 0.259295 0.003740 14 H 0.269885 0.037910 15 O -0.459055 0.000039 16 O -0.429880 -0.000179 17 H 0.267883 0.000551 18 O -0.485548 0.025930 19 O -0.257366 0.014778 20 H 0.125134 0.000222 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.236798 -0.010242 5 C 0.762049 0.023224 7 C 1.363566 0.018872 9 C -0.458442 0.926240 11 C -0.191541 0.000564 15 O -0.459055 0.000039 16 O -0.161997 0.000373 18 O -0.485548 0.025930 19 O -0.132232 0.015001 Electronic spatial extent (au): = 1333.5986 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.4448 Y= -0.6130 Z= -0.5381 Tot= 3.5401 Quadrupole moment (field-independent basis, Debye-Ang): XX= -59.0972 YY= -44.7059 ZZ= -58.1656 XY= -0.9926 XZ= -2.2505 YZ= 0.4630 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.1076 YY= 9.2836 ZZ= -4.1760 XY= -0.9926 XZ= -2.2505 YZ= 0.4630 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 11.5324 YYY= -34.8117 ZZZ= 4.3280 XYY= -3.7326 XXY= -3.9726 XXZ= 4.7705 XZZ= -1.4848 YZZ= -2.9905 YYZ= 1.2885 XYZ= -2.0059 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -982.3287 YYYY= -415.2791 ZZZZ= -244.5664 XXXY= 10.2623 XXXZ= -8.7241 YYYX= -2.7508 YYYZ= -16.2894 ZZZX= 6.9619 ZZZY= -4.9623 XXYY= -227.4303 XXZZ= -209.0177 YYZZ= -121.3397 XXYZ= -5.5262 YYXZ= 9.1766 ZZXY= -4.3800 N-N= 5.102846366810D+02 E-N=-2.187984334357D+03 KE= 4.949933546272D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00037 1.65439 0.59033 0.55185 2 C(13) 0.00160 1.79732 0.64133 0.59952 3 H(1) 0.00003 0.11847 0.04227 0.03952 4 H(1) 0.00023 1.02563 0.36597 0.34211 5 C(13) -0.00025 -0.28525 -0.10178 -0.09515 6 H(1) 0.00078 3.50168 1.24949 1.16803 7 C(13) -0.02217 -24.92285 -8.89309 -8.31337 8 H(1) 0.01836 82.06942 29.28441 27.37541 9 C(13) 0.02813 31.62453 11.28442 10.54881 10 H(1) -0.01352 -60.41636 -21.55806 -20.15273 11 C(13) -0.02634 -29.61610 -10.56776 -9.87887 12 H(1) 0.00589 26.31422 9.38957 8.77748 13 H(1) 0.00961 42.96640 15.33148 14.33205 14 H(1) 0.02828 126.42483 45.11152 42.17079 15 O(17) 0.00070 -0.42377 -0.15121 -0.14136 16 O(17) 0.00061 -0.36998 -0.13202 -0.12341 17 H(1) 0.00001 0.05894 0.02103 0.01966 18 O(17) 0.08518 -51.63421 -18.42437 -17.22332 19 O(17) -0.00509 3.08578 1.10108 1.02930 20 H(1) -0.00019 -0.83162 -0.29674 -0.27740 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.000988 0.002513 -0.003502 2 Atom 0.006538 -0.003077 -0.003461 3 Atom 0.002231 -0.002886 0.000655 4 Atom 0.002066 -0.000672 -0.001394 5 Atom 0.013868 -0.009089 -0.004778 6 Atom 0.008976 -0.004782 -0.004194 7 Atom 0.005604 0.010779 -0.016383 8 Atom 0.003449 0.000597 -0.004046 9 Atom -0.542092 -0.542218 1.084310 10 Atom -0.073527 0.071235 0.002292 11 Atom 0.001470 -0.010950 0.009480 12 Atom 0.015175 -0.007713 -0.007463 13 Atom -0.000041 0.008092 -0.008051 14 Atom 0.006659 -0.004604 -0.002056 15 Atom -0.005600 0.003879 0.001722 16 Atom 0.011957 -0.005645 -0.006312 17 Atom 0.002592 -0.000546 -0.002046 18 Atom -0.094653 -0.048664 0.143317 19 Atom 0.014732 0.013732 -0.028464 20 Atom -0.001168 0.004553 -0.003385 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.006987 -0.003774 0.004408 2 Atom -0.003538 -0.003231 0.001784 3 Atom -0.001725 -0.004954 0.001283 4 Atom -0.002352 -0.001490 0.000954 5 Atom -0.005160 0.002962 -0.003183 6 Atom -0.004850 0.002584 -0.001688 7 Atom 0.010550 -0.000054 -0.003081 8 Atom 0.013659 0.003808 0.003542 9 Atom 0.009662 0.136215 0.114924 10 Atom 0.004137 0.007501 -0.005993 11 Atom -0.011811 0.000288 -0.000431 12 Atom -0.001836 -0.005138 0.001618 13 Atom -0.010230 -0.003524 0.003270 14 Atom -0.009864 0.008825 -0.005016 15 Atom 0.000776 -0.000639 -0.006216 16 Atom -0.000112 -0.000432 0.000273 17 Atom 0.002469 0.000342 -0.000416 18 Atom -0.000459 -0.001792 -0.023514 19 Atom 0.042318 -0.010738 -0.015777 20 Atom 0.001265 -0.001080 -0.002114 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0058 -3.114 -1.111 -1.039 0.0797 -0.4124 0.9075 1 H(1) Bbb -0.0053 -2.802 -1.000 -0.935 0.7820 0.5904 0.1996 Bcc 0.0111 5.915 2.111 1.973 -0.6182 0.6938 0.3695 Baa -0.0051 -0.680 -0.242 -0.227 0.0075 -0.6608 0.7506 2 C(13) Bbb -0.0037 -0.498 -0.178 -0.166 0.4233 0.6821 0.5963 Bcc 0.0088 1.178 0.420 0.393 0.9059 -0.3133 -0.2849 Baa -0.0036 -1.944 -0.693 -0.648 0.6527 0.4291 0.6244 3 H(1) Bbb -0.0033 -1.753 -0.626 -0.585 -0.1378 0.8777 -0.4590 Bcc 0.0069 3.697 1.319 1.233 0.7450 -0.2135 -0.6320 Baa -0.0021 -1.112 -0.397 -0.371 0.2464 0.7901 -0.5613 4 H(1) Bbb -0.0019 -1.022 -0.365 -0.341 0.5142 0.3844 0.7667 Bcc 0.0040 2.133 0.761 0.712 0.8215 -0.4775 -0.3116 Baa -0.0112 -1.508 -0.538 -0.503 0.1421 0.9121 0.3845 5 C(13) Bbb -0.0044 -0.586 -0.209 -0.196 -0.2446 -0.3440 0.9065 Bcc 0.0156 2.094 0.747 0.698 0.9592 -0.2229 0.1742 Baa -0.0067 -3.558 -1.270 -1.187 0.2138 0.8965 0.3881 6 H(1) Bbb -0.0044 -2.361 -0.842 -0.787 -0.2901 -0.3212 0.9015 Bcc 0.0111 5.919 2.112 1.974 0.9328 -0.3053 0.1914 Baa -0.0168 -2.254 -0.804 -0.752 -0.0606 0.1337 0.9892 7 C(13) Bbb -0.0024 -0.326 -0.116 -0.109 0.7893 -0.6003 0.1294 Bcc 0.0192 2.580 0.921 0.861 0.6111 0.7886 -0.0692 Baa -0.0117 -6.249 -2.230 -2.084 -0.6676 0.7444 -0.0124 8 H(1) Bbb -0.0053 -2.842 -1.014 -0.948 -0.1863 -0.1509 0.9708 Bcc 0.0170 9.091 3.244 3.032 0.7208 0.6504 0.2394 Baa -0.5534 -74.264 -26.499 -24.772 0.9962 -0.0329 -0.0805 9 C(13) Bbb -0.5503 -73.844 -26.350 -24.632 0.0271 0.9970 -0.0724 Bcc 1.1037 148.109 52.849 49.404 0.0827 0.0699 0.9941 Baa -0.0744 -39.704 -14.167 -13.244 0.9945 -0.0324 -0.0998 10 H(1) Bbb 0.0026 1.376 0.491 0.459 0.1021 0.0804 0.9915 Bcc 0.0718 38.328 13.676 12.785 0.0241 0.9962 -0.0833 Baa -0.0181 -2.427 -0.866 -0.810 0.5169 0.8560 0.0080 11 C(13) Bbb 0.0084 1.127 0.402 0.376 0.7870 -0.4715 -0.3978 Bcc 0.0097 1.300 0.464 0.434 0.3368 -0.2119 0.9174 Baa -0.0095 -5.054 -1.803 -1.686 0.1199 -0.6011 0.7901 12 H(1) Bbb -0.0070 -3.737 -1.333 -1.246 0.1987 0.7943 0.5741 Bcc 0.0165 8.791 3.137 2.932 0.9727 -0.0882 -0.2147 Baa -0.0094 -5.029 -1.794 -1.678 0.4265 0.0809 0.9009 13 H(1) Bbb -0.0065 -3.481 -1.242 -1.161 0.7114 0.5850 -0.3894 Bcc 0.0160 8.510 3.037 2.839 -0.5585 0.8070 0.1920 Baa -0.0103 -5.513 -1.967 -1.839 0.5115 0.8589 -0.0247 14 H(1) Bbb -0.0073 -3.889 -1.388 -1.297 -0.3828 0.2535 0.8884 Bcc 0.0176 9.402 3.355 3.136 0.7693 -0.4449 0.4584 Baa -0.0057 0.410 0.146 0.137 0.9977 -0.0551 0.0399 15 O(17) Bbb -0.0035 0.254 0.091 0.085 0.0049 0.6435 0.7654 Bcc 0.0092 -0.664 -0.237 -0.222 0.0678 0.7634 -0.6423 Baa -0.0064 0.464 0.166 0.155 0.0201 -0.3313 0.9433 16 O(17) Bbb -0.0056 0.402 0.143 0.134 0.0142 0.9435 0.3311 Bcc 0.0120 -0.866 -0.309 -0.289 0.9997 -0.0067 -0.0237 Baa -0.0025 -1.339 -0.478 -0.447 -0.3269 0.5708 0.7532 17 H(1) Bbb -0.0014 -0.769 -0.274 -0.256 -0.3521 0.6661 -0.6575 Bcc 0.0040 2.108 0.752 0.703 0.8770 0.4801 0.0168 Baa -0.0947 6.851 2.444 2.285 0.9999 0.0146 0.0090 18 O(17) Bbb -0.0515 3.726 1.329 1.243 -0.0155 0.9927 0.1197 Bcc 0.1462 -10.577 -3.774 -3.528 -0.0072 -0.1198 0.9928 Baa -0.0344 2.492 0.889 0.831 -0.2216 0.4738 0.8523 19 O(17) Bbb -0.0261 1.886 0.673 0.629 0.6891 -0.5423 0.4807 Bcc 0.0605 -4.378 -1.562 -1.460 0.6899 0.6939 -0.2063 Baa -0.0041 -2.196 -0.784 -0.733 0.2640 0.1920 0.9452 20 H(1) Bbb -0.0013 -0.696 -0.248 -0.232 0.9386 -0.2770 -0.2058 Bcc 0.0054 2.892 1.032 0.965 0.2223 0.9415 -0.2533 --------------------------------------------------------------------------------- 1\1\GINC-NODE118\FOpt\UwB97XD\Aug-CC-pVTZ\C5H11O4(2)\ROOT\24-Nov-2017\ 0\\# opt freq int=ultrafine wb97xd/aug-cc-pvtz\\Titel\\0,2\H,0.1602795 137,2.6073092913,0.8220290631\C,-0.6965419279,1.9403347009,0.894629815 8\H,-0.6445832795,1.4052817727,1.8411230834\H,-1.6023367296,2.54330629 02,0.8794726233\C,-0.7167157769,0.9593034069,-0.2624722485\H,-0.709723 133,1.4906237932,-1.2218481432\C,0.4743032695,-0.0057033324,-0.2778358 694\H,0.3459042705,-0.7066850024,-1.1107651897\C,1.7811160733,0.680174 7525,-0.4171964535\H,1.8119916711,1.7588240569,-0.4713322621\C,3.04587 53846,-0.0924901517,-0.4400444164\H,3.8388808975,0.4537098467,-0.94975 73914\H,2.912754921,-1.0568276612,-0.9370424805\H,3.4009762317,-0.3122 198827,0.573318014\O,-1.9566270264,0.2869444577,-0.1151119294\O,-2.119 7583277,-0.6554654563,-1.1651065703\H,-1.8276450069,-1.4624821599,-0.7 197096982\O,0.5407609942,-0.8015054422,0.9203059112\O,-0.3449858523,-1 .9158059297,0.787673372\H,0.2822178331,-2.6440763506,0.7419087699\\Ver sion=EM64L-G09RevD.01\State=2-A\HF=-497.8355819\S2=0.754947\S2-1=0.\S2 A=0.750019\RMSD=5.180e-09\RMSF=1.784e-05\Dipole=1.3539599,-0.2609473,- 0.1963042\Quadrupole=-3.77927,6.9221846,-3.1429146,-0.589988,-1.674747 5,0.3477617\PG=C01 [X(C5H11O4)]\\@ AN OPTIMIST IS A GUY THAT HAS NEVER HAD MUCH EXPERIENCE (CERTAIN MAXIMS OF ARCHY -- DON MARQUIS) Job cpu time: 4 days 4 hours 8 minutes 46.6 seconds. File lengths (MBytes): RWF= 472 Int= 0 D2E= 0 Chk= 39 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 24 10:03:13 2017. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/Aug-CC-pVTZ Fr eq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=16,6=1,7=10,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-58,75=-5,116=2,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "23-hp-rs-avtz-16ooh-15-p171.chk" ----- Titel ----- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. H,0,0.1602795137,2.6073092913,0.8220290631 C,0,-0.6965419279,1.9403347009,0.8946298158 H,0,-0.6445832795,1.4052817727,1.8411230834 H,0,-1.6023367296,2.5433062902,0.8794726233 C,0,-0.7167157769,0.9593034069,-0.2624722485 H,0,-0.709723133,1.4906237932,-1.2218481432 C,0,0.4743032695,-0.0057033324,-0.2778358694 H,0,0.3459042705,-0.7066850024,-1.1107651897 C,0,1.7811160733,0.6801747525,-0.4171964535 H,0,1.8119916711,1.7588240569,-0.4713322621 C,0,3.0458753846,-0.0924901517,-0.4400444164 H,0,3.8388808975,0.4537098467,-0.9497573914 H,0,2.912754921,-1.0568276612,-0.9370424805 H,0,3.4009762317,-0.3122198827,0.573318014 O,0,-1.9566270264,0.2869444577,-0.1151119294 O,0,-2.1197583277,-0.6554654563,-1.1651065703 H,0,-1.8276450069,-1.4624821599,-0.7197096982 O,0,0.5407609942,-0.8015054422,0.9203059112 O,0,-0.3449858523,-1.9158059297,0.787673372 H,0,0.2822178331,-2.6440763506,0.7419087699 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0882 calculate D2E/DX2 analytically ! ! R2 R(2,3) 1.0885 calculate D2E/DX2 analytically ! ! R3 R(2,4) 1.0882 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.5171 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.0967 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.533 calculate D2E/DX2 analytically ! ! R7 R(5,15) 1.4182 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0962 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.4824 calculate D2E/DX2 analytically ! ! R10 R(7,18) 1.4399 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.0804 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.4823 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.0895 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.093 calculate D2E/DX2 analytically ! ! R15 R(11,14) 1.096 calculate D2E/DX2 analytically ! ! R16 R(15,16) 1.4203 calculate D2E/DX2 analytically ! ! R17 R(16,17) 0.9669 calculate D2E/DX2 analytically ! ! R18 R(18,19) 1.4296 calculate D2E/DX2 analytically ! ! R19 R(19,20) 0.9622 calculate D2E/DX2 analytically ! ! A1 A(1,2,3) 108.7655 calculate D2E/DX2 analytically ! ! A2 A(1,2,4) 108.3502 calculate D2E/DX2 analytically ! ! A3 A(1,2,5) 110.8488 calculate D2E/DX2 analytically ! ! A4 A(3,2,4) 108.9172 calculate D2E/DX2 analytically ! ! A5 A(3,2,5) 110.2409 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 109.6695 calculate D2E/DX2 analytically ! ! A7 A(2,5,6) 110.7215 calculate D2E/DX2 analytically ! ! A8 A(2,5,7) 113.8515 calculate D2E/DX2 analytically ! ! A9 A(2,5,15) 103.8245 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 106.9331 calculate D2E/DX2 analytically ! ! A11 A(6,5,15) 109.0362 calculate D2E/DX2 analytically ! ! A12 A(7,5,15) 112.4498 calculate D2E/DX2 analytically ! ! A13 A(5,7,8) 108.6121 calculate D2E/DX2 analytically ! ! A14 A(5,7,9) 113.24 calculate D2E/DX2 analytically ! ! A15 A(5,7,18) 112.0513 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 109.1286 calculate D2E/DX2 analytically ! ! A17 A(8,7,18) 106.5141 calculate D2E/DX2 analytically ! ! A18 A(9,7,18) 107.0526 calculate D2E/DX2 analytically ! ! A19 A(7,9,10) 119.4591 calculate D2E/DX2 analytically ! ! A20 A(7,9,11) 120.8268 calculate D2E/DX2 analytically ! ! A21 A(10,9,11) 119.6859 calculate D2E/DX2 analytically ! ! A22 A(9,11,12) 111.5268 calculate D2E/DX2 analytically ! ! A23 A(9,11,13) 111.284 calculate D2E/DX2 analytically ! ! A24 A(9,11,14) 111.512 calculate D2E/DX2 analytically ! ! A25 A(12,11,13) 108.556 calculate D2E/DX2 analytically ! ! A26 A(12,11,14) 107.2921 calculate D2E/DX2 analytically ! ! A27 A(13,11,14) 106.4388 calculate D2E/DX2 analytically ! ! A28 A(5,15,16) 109.7666 calculate D2E/DX2 analytically ! ! A29 A(15,16,17) 100.2858 calculate D2E/DX2 analytically ! ! A30 A(7,18,19) 108.965 calculate D2E/DX2 analytically ! ! A31 A(18,19,20) 100.9814 calculate D2E/DX2 analytically ! ! D1 D(1,2,5,6) -56.2003 calculate D2E/DX2 analytically ! ! D2 D(1,2,5,7) 64.3126 calculate D2E/DX2 analytically ! ! D3 D(1,2,5,15) -173.0864 calculate D2E/DX2 analytically ! ! D4 D(3,2,5,6) -176.6859 calculate D2E/DX2 analytically ! ! D5 D(3,2,5,7) -56.173 calculate D2E/DX2 analytically ! ! D6 D(3,2,5,15) 66.428 calculate D2E/DX2 analytically ! ! D7 D(4,2,5,6) 63.3963 calculate D2E/DX2 analytically ! ! D8 D(4,2,5,7) -176.0908 calculate D2E/DX2 analytically ! ! D9 D(4,2,5,15) -53.4898 calculate D2E/DX2 analytically ! ! D10 D(2,5,7,8) 176.9321 calculate D2E/DX2 analytically ! ! D11 D(2,5,7,9) -61.6736 calculate D2E/DX2 analytically ! ! D12 D(2,5,7,18) 59.5434 calculate D2E/DX2 analytically ! ! D13 D(6,5,7,8) -60.4519 calculate D2E/DX2 analytically ! ! D14 D(6,5,7,9) 60.9424 calculate D2E/DX2 analytically ! ! D15 D(6,5,7,18) -177.8407 calculate D2E/DX2 analytically ! ! D16 D(15,5,7,8) 59.1981 calculate D2E/DX2 analytically ! ! D17 D(15,5,7,9) -179.4076 calculate D2E/DX2 analytically ! ! D18 D(15,5,7,18) -58.1906 calculate D2E/DX2 analytically ! ! D19 D(2,5,15,16) 178.798 calculate D2E/DX2 analytically ! ! D20 D(6,5,15,16) 60.7399 calculate D2E/DX2 analytically ! ! D21 D(7,5,15,16) -57.6802 calculate D2E/DX2 analytically ! ! D22 D(5,7,9,10) 1.4399 calculate D2E/DX2 analytically ! ! D23 D(5,7,9,11) 179.4998 calculate D2E/DX2 analytically ! ! D24 D(8,7,9,10) 122.5433 calculate D2E/DX2 analytically ! ! D25 D(8,7,9,11) -59.3969 calculate D2E/DX2 analytically ! ! D26 D(18,7,9,10) -122.5535 calculate D2E/DX2 analytically ! ! D27 D(18,7,9,11) 55.5063 calculate D2E/DX2 analytically ! ! D28 D(5,7,18,19) 82.6728 calculate D2E/DX2 analytically ! ! D29 D(8,7,18,19) -35.9642 calculate D2E/DX2 analytically ! ! D30 D(9,7,18,19) -152.6083 calculate D2E/DX2 analytically ! ! D31 D(7,9,11,12) 155.9604 calculate D2E/DX2 analytically ! ! D32 D(7,9,11,13) 34.5746 calculate D2E/DX2 analytically ! ! D33 D(7,9,11,14) -84.1104 calculate D2E/DX2 analytically ! ! D34 D(10,9,11,12) -25.9841 calculate D2E/DX2 analytically ! ! D35 D(10,9,11,13) -147.3699 calculate D2E/DX2 analytically ! ! D36 D(10,9,11,14) 93.9451 calculate D2E/DX2 analytically ! ! D37 D(5,15,16,17) 97.3864 calculate D2E/DX2 analytically ! ! D38 D(7,18,19,20) 111.9419 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.160280 2.607309 0.822029 2 6 0 -0.696542 1.940335 0.894630 3 1 0 -0.644583 1.405282 1.841123 4 1 0 -1.602337 2.543306 0.879473 5 6 0 -0.716716 0.959303 -0.262472 6 1 0 -0.709723 1.490624 -1.221848 7 6 0 0.474303 -0.005703 -0.277836 8 1 0 0.345904 -0.706685 -1.110765 9 6 0 1.781116 0.680175 -0.417196 10 1 0 1.811992 1.758824 -0.471332 11 6 0 3.045875 -0.092490 -0.440044 12 1 0 3.838881 0.453710 -0.949757 13 1 0 2.912755 -1.056828 -0.937042 14 1 0 3.400976 -0.312220 0.573318 15 8 0 -1.956627 0.286944 -0.115112 16 8 0 -2.119758 -0.655465 -1.165107 17 1 0 -1.827645 -1.462482 -0.719710 18 8 0 0.540761 -0.801505 0.920306 19 8 0 -0.344986 -1.915806 0.787673 20 1 0 0.282218 -2.644076 0.741909 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088241 0.000000 3 H 1.769527 1.088499 0.000000 4 H 1.764713 1.088241 1.771204 0.000000 5 C 2.158978 1.517140 2.151561 2.144161 0.000000 6 H 2.486227 2.163768 3.064852 2.514050 1.096701 7 C 2.852394 2.555899 2.780786 3.485577 1.532971 8 H 3.840925 3.480663 3.762328 4.280086 2.150414 9 C 2.806535 3.073708 3.392610 4.074354 2.518137 10 H 2.262933 2.862087 3.392227 3.754694 2.660304 11 C 4.148302 4.463118 4.589829 5.504037 3.910869 12 H 4.616203 5.116823 5.366186 6.108956 4.634808 13 H 4.908804 5.036371 5.141482 6.053655 4.206291 14 H 4.368938 4.686886 4.574242 5.768960 4.389841 15 O 3.277746 2.311080 2.607488 2.491162 1.418154 16 O 4.448930 3.606416 3.931951 3.831471 2.321800 17 H 4.784559 3.932512 4.022632 4.319084 2.703382 18 O 3.431391 3.008200 2.668868 3.972694 2.465899 19 O 4.551378 3.873610 3.497019 4.633901 3.083382 20 H 5.253412 4.690215 4.297038 5.520816 3.871821 6 7 8 9 10 6 H 0.000000 7 C 2.128866 0.000000 8 H 2.440257 1.096190 0.000000 9 C 2.740177 1.482434 2.112877 0.000000 10 H 2.644665 2.222703 2.938881 1.080448 0.000000 11 C 4.149938 2.578144 2.849025 1.482278 2.225042 12 H 4.673224 3.461636 3.684199 2.137593 2.457742 13 H 4.437676 2.735957 2.596440 2.137294 3.058833 14 H 4.834327 3.063304 3.510727 2.142408 2.811652 15 O 2.056326 2.453883 2.698199 3.770492 4.061503 16 O 2.568486 2.817551 2.466793 4.190480 4.665702 17 H 3.197300 2.759787 2.334196 4.207808 4.866771 18 O 3.377335 1.439882 2.042599 2.350057 3.179304 19 O 3.971772 2.335602 2.354437 3.565268 4.443034 20 H 4.683592 2.835099 2.681407 3.826338 4.816398 11 12 13 14 15 11 C 0.000000 12 H 1.089495 0.000000 13 H 1.093012 1.771890 0.000000 14 H 1.096030 1.760161 1.753280 0.000000 15 O 5.027383 5.857675 5.117829 5.434781 0.000000 16 O 5.246563 6.064819 5.053642 5.798142 1.420295 17 H 5.070137 5.986170 4.762686 5.507586 1.855443 18 O 2.937491 3.993782 3.023456 2.922436 2.914406 19 O 4.041004 5.112535 3.784886 4.080401 2.874807 20 H 3.942767 5.010775 3.501137 3.897773 3.786528 16 17 18 19 20 16 O 0.000000 17 H 0.966946 0.000000 18 O 3.383583 2.955654 0.000000 19 O 2.924316 2.162402 1.429617 0.000000 20 H 3.655239 2.825600 1.869154 0.962214 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.128514 2.604445 0.825895 2 6 0 -0.717760 1.925109 0.907085 3 1 0 -0.647572 1.389691 1.852194 4 1 0 -1.632250 2.514989 0.902838 5 6 0 -0.736698 0.945319 -0.251090 6 1 0 -0.748034 1.477870 -1.209741 7 6 0 0.467839 -0.002413 -0.281038 8 1 0 0.340273 -0.704142 -1.113466 9 6 0 1.763014 0.702389 -0.433958 10 1 0 1.777761 1.781437 -0.486929 11 6 0 3.038428 -0.051950 -0.471942 12 1 0 3.817767 0.506245 -0.989675 13 1 0 2.913672 -1.017490 -0.968775 14 1 0 3.407915 -0.267793 0.537103 15 8 0 -1.965088 0.254989 -0.090895 16 8 0 -2.126323 -0.688375 -1.140325 17 1 0 -1.817687 -1.491650 -0.699330 18 8 0 0.559077 -0.798655 0.915179 19 8 0 -0.311966 -1.925433 0.790846 20 1 0 0.325103 -2.644537 0.737096 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0821065 1.2009037 0.9715440 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 510.2962267995 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 = 510.2846366810 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.11D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-15-p171.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= 0.5025 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) = -497.835581895 A.U. after 1 cycles NFock= 1 Conv=0.49D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5025 = 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 0.80749293D+02 **** Warning!!: The largest beta MO coefficient is 0.80671593D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 7.31D-14 1.59D-09 XBig12= 6.58D+01 1.12D+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= 8.41D+00 2.54D-01. 60 vectors produced by pass 2 Test12= 7.31D-14 1.59D-09 XBig12= 3.98D-01 8.38D-02. 60 vectors produced by pass 3 Test12= 7.31D-14 1.59D-09 XBig12= 7.53D-03 8.65D-03. 60 vectors produced by pass 4 Test12= 7.31D-14 1.59D-09 XBig12= 1.03D-04 9.13D-04. 60 vectors produced by pass 5 Test12= 7.31D-14 1.59D-09 XBig12= 1.14D-06 8.77D-05. 60 vectors produced by pass 6 Test12= 7.31D-14 1.59D-09 XBig12= 1.52D-08 9.30D-06. 48 vectors produced by pass 7 Test12= 7.31D-14 1.59D-09 XBig12= 1.83D-10 7.94D-07. 5 vectors produced by pass 8 Test12= 7.31D-14 1.59D-09 XBig12= 1.73D-12 9.56D-08. 3 vectors produced by pass 9 Test12= 7.31D-14 1.59D-09 XBig12= 2.90D-14 7.85D-09. 3 vectors produced by pass 10 Test12= 7.31D-14 1.59D-09 XBig12= 7.01D-15 4.02D-09. 1 vectors produced by pass 11 Test12= 7.31D-14 1.59D-09 XBig12= 2.20D-15 2.76D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 480 with 63 vectors. Isotropic polarizability for W= 0.000000 84.40 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 -- -19.32481 -19.32327 -19.30498 -19.29733 -10.35008 Alpha occ. eigenvalues -- -10.34326 -10.31328 -10.29182 -10.27780 -1.24742 Alpha occ. eigenvalues -- -1.22772 -1.03831 -1.00673 -0.89870 -0.85034 Alpha occ. eigenvalues -- -0.79394 -0.71500 -0.67436 -0.63694 -0.63280 Alpha occ. eigenvalues -- -0.60345 -0.56155 -0.55737 -0.54011 -0.52470 Alpha occ. eigenvalues -- -0.51363 -0.50226 -0.48764 -0.47041 -0.45657 Alpha occ. eigenvalues -- -0.45356 -0.43553 -0.40377 -0.38205 -0.37304 Alpha occ. eigenvalues -- -0.34896 -0.29282 Alpha virt. eigenvalues -- 0.02412 0.03056 0.03884 0.03951 0.05199 Alpha virt. eigenvalues -- 0.05561 0.05731 0.05897 0.06541 0.07903 Alpha virt. eigenvalues -- 0.08073 0.09327 0.10145 0.10736 0.11316 Alpha virt. eigenvalues -- 0.11428 0.11837 0.12098 0.12361 0.12731 Alpha virt. eigenvalues -- 0.13048 0.13781 0.14033 0.14745 0.15282 Alpha virt. eigenvalues -- 0.15596 0.16201 0.16305 0.16796 0.17830 Alpha virt. eigenvalues -- 0.18093 0.18829 0.19199 0.20264 0.20762 Alpha virt. eigenvalues -- 0.21419 0.21983 0.22636 0.22732 0.23177 Alpha virt. eigenvalues -- 0.23654 0.24138 0.24627 0.25056 0.25644 Alpha virt. eigenvalues -- 0.26095 0.26389 0.26538 0.27780 0.27905 Alpha virt. eigenvalues -- 0.28937 0.29024 0.29391 0.30174 0.30776 Alpha virt. eigenvalues -- 0.31434 0.31934 0.32478 0.32935 0.33266 Alpha virt. eigenvalues -- 0.33564 0.34020 0.34217 0.34839 0.35774 Alpha virt. eigenvalues -- 0.36383 0.36822 0.37235 0.38014 0.38207 Alpha virt. eigenvalues -- 0.39057 0.39313 0.39606 0.40495 0.40790 Alpha virt. eigenvalues -- 0.41559 0.41867 0.42183 0.42312 0.42790 Alpha virt. eigenvalues -- 0.43046 0.43486 0.43943 0.44279 0.44946 Alpha virt. eigenvalues -- 0.45897 0.45921 0.46172 0.46939 0.47406 Alpha virt. eigenvalues -- 0.47504 0.48148 0.48620 0.48857 0.49371 Alpha virt. eigenvalues -- 0.50173 0.50647 0.51287 0.51966 0.52177 Alpha virt. eigenvalues -- 0.53095 0.53531 0.53750 0.54379 0.54817 Alpha virt. eigenvalues -- 0.55380 0.56342 0.56584 0.56878 0.57282 Alpha virt. eigenvalues -- 0.57588 0.58817 0.59542 0.60823 0.61252 Alpha virt. eigenvalues -- 0.61597 0.62653 0.63390 0.64254 0.65320 Alpha virt. eigenvalues -- 0.66566 0.67340 0.67907 0.68508 0.69525 Alpha virt. eigenvalues -- 0.69997 0.70372 0.71768 0.72266 0.73304 Alpha virt. eigenvalues -- 0.74603 0.74607 0.76090 0.76189 0.76449 Alpha virt. eigenvalues -- 0.77341 0.77977 0.78834 0.79150 0.80206 Alpha virt. eigenvalues -- 0.80783 0.81381 0.81882 0.83147 0.83392 Alpha virt. eigenvalues -- 0.83801 0.84769 0.85407 0.86055 0.86506 Alpha virt. eigenvalues -- 0.86964 0.87809 0.88073 0.89353 0.89750 Alpha virt. eigenvalues -- 0.90103 0.90858 0.90959 0.91837 0.92183 Alpha virt. eigenvalues -- 0.92827 0.93393 0.94049 0.94412 0.94893 Alpha virt. eigenvalues -- 0.95361 0.96051 0.96902 0.97956 0.98385 Alpha virt. eigenvalues -- 0.98628 0.99974 1.00635 1.00881 1.01274 Alpha virt. eigenvalues -- 1.01774 1.02099 1.02727 1.03523 1.03891 Alpha virt. eigenvalues -- 1.04962 1.05666 1.06259 1.06833 1.07368 Alpha virt. eigenvalues -- 1.08155 1.09591 1.09793 1.10171 1.11110 Alpha virt. eigenvalues -- 1.12050 1.12418 1.12674 1.13624 1.14451 Alpha virt. eigenvalues -- 1.14934 1.15465 1.16053 1.16669 1.18029 Alpha virt. eigenvalues -- 1.18420 1.18918 1.19248 1.20653 1.21313 Alpha virt. eigenvalues -- 1.22604 1.22976 1.23396 1.23992 1.24933 Alpha virt. eigenvalues -- 1.26271 1.26534 1.26581 1.28602 1.28837 Alpha virt. eigenvalues -- 1.30014 1.30893 1.31892 1.32267 1.33543 Alpha virt. eigenvalues -- 1.34316 1.35033 1.36016 1.36363 1.37349 Alpha virt. eigenvalues -- 1.37852 1.39234 1.39415 1.39884 1.40374 Alpha virt. eigenvalues -- 1.42414 1.43083 1.43436 1.44589 1.45156 Alpha virt. eigenvalues -- 1.46501 1.46808 1.48089 1.48199 1.48872 Alpha virt. eigenvalues -- 1.49474 1.50448 1.51603 1.51742 1.52494 Alpha virt. eigenvalues -- 1.53469 1.54197 1.55268 1.55766 1.56520 Alpha virt. eigenvalues -- 1.57160 1.57930 1.58588 1.58970 1.59900 Alpha virt. eigenvalues -- 1.60978 1.61785 1.62320 1.62679 1.63202 Alpha virt. eigenvalues -- 1.64013 1.64927 1.66077 1.66538 1.68181 Alpha virt. eigenvalues -- 1.69523 1.69784 1.71176 1.71921 1.73025 Alpha virt. eigenvalues -- 1.73228 1.73457 1.74527 1.75520 1.75844 Alpha virt. eigenvalues -- 1.77246 1.77900 1.78315 1.79280 1.80045 Alpha virt. eigenvalues -- 1.81467 1.82198 1.83720 1.84570 1.84965 Alpha virt. eigenvalues -- 1.85393 1.86677 1.87902 1.88448 1.89496 Alpha virt. eigenvalues -- 1.90733 1.90951 1.91978 1.94074 1.94398 Alpha virt. eigenvalues -- 1.96196 1.97592 1.97903 1.98609 2.00285 Alpha virt. eigenvalues -- 2.01732 2.02435 2.03230 2.04793 2.05072 Alpha virt. eigenvalues -- 2.05542 2.05922 2.07751 2.08755 2.09721 Alpha virt. eigenvalues -- 2.11290 2.11702 2.11824 2.14162 2.14370 Alpha virt. eigenvalues -- 2.15526 2.17785 2.18200 2.18640 2.19153 Alpha virt. eigenvalues -- 2.19594 2.21295 2.21717 2.23122 2.24099 Alpha virt. eigenvalues -- 2.26040 2.27677 2.28427 2.30643 2.32047 Alpha virt. eigenvalues -- 2.32162 2.32759 2.34248 2.37074 2.38250 Alpha virt. eigenvalues -- 2.39101 2.40364 2.42410 2.44520 2.45098 Alpha virt. eigenvalues -- 2.46650 2.47275 2.49398 2.50365 2.52253 Alpha virt. eigenvalues -- 2.53031 2.53824 2.56803 2.58478 2.60644 Alpha virt. eigenvalues -- 2.61338 2.62467 2.62736 2.64368 2.68102 Alpha virt. eigenvalues -- 2.69103 2.70321 2.71121 2.74287 2.76442 Alpha virt. eigenvalues -- 2.77975 2.78688 2.80487 2.82648 2.82946 Alpha virt. eigenvalues -- 2.84126 2.87495 2.88447 2.89247 2.91317 Alpha virt. eigenvalues -- 2.93306 2.94888 2.97804 2.98858 3.02126 Alpha virt. eigenvalues -- 3.02492 3.04679 3.06010 3.07623 3.10270 Alpha virt. eigenvalues -- 3.12550 3.14047 3.15002 3.17106 3.18916 Alpha virt. eigenvalues -- 3.20255 3.21738 3.23719 3.25572 3.26389 Alpha virt. eigenvalues -- 3.28302 3.29536 3.29755 3.31328 3.34237 Alpha virt. eigenvalues -- 3.34931 3.35673 3.37900 3.39287 3.39901 Alpha virt. eigenvalues -- 3.40943 3.42625 3.44178 3.46665 3.47138 Alpha virt. eigenvalues -- 3.48641 3.49463 3.51144 3.51549 3.52557 Alpha virt. eigenvalues -- 3.53330 3.55743 3.57375 3.58526 3.60259 Alpha virt. eigenvalues -- 3.60511 3.62063 3.62170 3.63484 3.67002 Alpha virt. eigenvalues -- 3.68466 3.68631 3.70181 3.71865 3.72368 Alpha virt. eigenvalues -- 3.74146 3.75628 3.76169 3.77140 3.77845 Alpha virt. eigenvalues -- 3.78743 3.79388 3.80397 3.84252 3.84606 Alpha virt. eigenvalues -- 3.85384 3.88634 3.89962 3.91788 3.93388 Alpha virt. eigenvalues -- 3.94824 3.96048 3.96641 3.97101 3.99288 Alpha virt. eigenvalues -- 4.00812 4.00991 4.03453 4.04330 4.06782 Alpha virt. eigenvalues -- 4.08370 4.09150 4.09475 4.10702 4.13274 Alpha virt. eigenvalues -- 4.14438 4.15552 4.16774 4.17954 4.18790 Alpha virt. eigenvalues -- 4.19029 4.20616 4.22263 4.23328 4.25495 Alpha virt. eigenvalues -- 4.26618 4.26868 4.29561 4.30521 4.33057 Alpha virt. eigenvalues -- 4.33757 4.34186 4.38407 4.39905 4.40774 Alpha virt. eigenvalues -- 4.42124 4.43570 4.45171 4.46592 4.49046 Alpha virt. eigenvalues -- 4.49812 4.50929 4.51912 4.52258 4.53387 Alpha virt. eigenvalues -- 4.55268 4.55910 4.58681 4.60704 4.61541 Alpha virt. eigenvalues -- 4.62798 4.63500 4.64750 4.65889 4.66903 Alpha virt. eigenvalues -- 4.69308 4.70673 4.71467 4.73472 4.75036 Alpha virt. eigenvalues -- 4.76500 4.78930 4.81066 4.82342 4.83829 Alpha virt. eigenvalues -- 4.85354 4.87723 4.91410 4.92084 4.93730 Alpha virt. eigenvalues -- 4.95382 4.97006 4.97295 5.00101 5.01730 Alpha virt. eigenvalues -- 5.02705 5.02836 5.05338 5.08631 5.10197 Alpha virt. eigenvalues -- 5.10621 5.12145 5.14655 5.15067 5.16950 Alpha virt. eigenvalues -- 5.18687 5.18922 5.20453 5.23094 5.23778 Alpha virt. eigenvalues -- 5.25378 5.27463 5.27670 5.28224 5.31513 Alpha virt. eigenvalues -- 5.32124 5.34629 5.37003 5.39260 5.42439 Alpha virt. eigenvalues -- 5.45296 5.47536 5.48216 5.50321 5.52594 Alpha virt. eigenvalues -- 5.58041 5.60480 5.63296 5.65258 5.67771 Alpha virt. eigenvalues -- 5.72731 5.73449 5.78387 5.81864 5.84495 Alpha virt. eigenvalues -- 5.88701 5.94885 5.95338 5.96305 5.98465 Alpha virt. eigenvalues -- 6.00412 6.00939 6.03806 6.11383 6.16025 Alpha virt. eigenvalues -- 6.18957 6.28170 6.29571 6.31986 6.36028 Alpha virt. eigenvalues -- 6.39452 6.42775 6.46976 6.48483 6.50533 Alpha virt. eigenvalues -- 6.53419 6.55500 6.56536 6.57086 6.58775 Alpha virt. eigenvalues -- 6.61379 6.65430 6.67006 6.68187 6.73853 Alpha virt. eigenvalues -- 6.77612 6.79487 6.81669 6.85108 6.87763 Alpha virt. eigenvalues -- 6.90539 6.94539 6.96405 6.97706 6.99735 Alpha virt. eigenvalues -- 7.02598 7.02910 7.03802 7.05039 7.08693 Alpha virt. eigenvalues -- 7.10195 7.11276 7.12937 7.17753 7.23688 Alpha virt. eigenvalues -- 7.26848 7.32037 7.35632 7.46157 7.46976 Alpha virt. eigenvalues -- 7.48878 7.64952 7.66902 7.70622 7.78816 Alpha virt. eigenvalues -- 7.81359 7.86669 8.21296 8.28301 8.35808 Alpha virt. eigenvalues -- 8.42906 15.12562 15.14212 15.46887 15.84424 Alpha virt. eigenvalues -- 16.43873 17.05636 17.93030 18.24089 19.44091 Beta occ. eigenvalues -- -19.32458 -19.32213 -19.30497 -19.29728 -10.35088 Beta occ. eigenvalues -- -10.34317 -10.30233 -10.29252 -10.27777 -1.24578 Beta occ. eigenvalues -- -1.22746 -1.03561 -1.00603 -0.88221 -0.84695 Beta occ. eigenvalues -- -0.79159 -0.70499 -0.66297 -0.63497 -0.63015 Beta occ. eigenvalues -- -0.59922 -0.55782 -0.55395 -0.53868 -0.52328 Beta occ. eigenvalues -- -0.50206 -0.49591 -0.48295 -0.46811 -0.45609 Beta occ. eigenvalues -- -0.44993 -0.43213 -0.40286 -0.38059 -0.37185 Beta occ. eigenvalues -- -0.34591 Beta virt. eigenvalues -- -0.00649 0.02633 0.03287 0.04008 0.04298 Beta virt. eigenvalues -- 0.05416 0.05836 0.05868 0.06080 0.06741 Beta virt. eigenvalues -- 0.08054 0.08255 0.09560 0.10502 0.10987 Beta virt. eigenvalues -- 0.11509 0.11678 0.12107 0.12272 0.12632 Beta virt. eigenvalues -- 0.12814 0.13221 0.13938 0.14176 0.14851 Beta virt. eigenvalues -- 0.15412 0.15758 0.16456 0.16711 0.16948 Beta virt. eigenvalues -- 0.18024 0.18231 0.18986 0.19306 0.20407 Beta virt. eigenvalues -- 0.20942 0.21495 0.22187 0.22811 0.23027 Beta virt. eigenvalues -- 0.23322 0.23853 0.24394 0.24858 0.25239 Beta virt. eigenvalues -- 0.25845 0.26188 0.26516 0.26790 0.27893 Beta virt. eigenvalues -- 0.28060 0.29036 0.29178 0.29567 0.30325 Beta virt. eigenvalues -- 0.31043 0.31539 0.32010 0.32648 0.33051 Beta virt. eigenvalues -- 0.33355 0.33761 0.34108 0.34440 0.35099 Beta virt. eigenvalues -- 0.36226 0.36501 0.36900 0.37424 0.38150 Beta virt. eigenvalues -- 0.38373 0.39145 0.39383 0.39683 0.40608 Beta virt. eigenvalues -- 0.41068 0.41658 0.42035 0.42390 0.42580 Beta virt. eigenvalues -- 0.43049 0.43140 0.43626 0.44091 0.44455 Beta virt. eigenvalues -- 0.45009 0.45966 0.46172 0.46258 0.47053 Beta virt. eigenvalues -- 0.47460 0.47610 0.48292 0.48737 0.48974 Beta virt. eigenvalues -- 0.49460 0.50343 0.50742 0.51410 0.52005 Beta virt. eigenvalues -- 0.52250 0.53177 0.53566 0.53786 0.54429 Beta virt. eigenvalues -- 0.55146 0.55504 0.56464 0.56706 0.56935 Beta virt. eigenvalues -- 0.57379 0.57727 0.58784 0.59598 0.60893 Beta virt. eigenvalues -- 0.61383 0.61636 0.62704 0.63433 0.64357 Beta virt. eigenvalues -- 0.65397 0.66568 0.67392 0.67912 0.68814 Beta virt. eigenvalues -- 0.69575 0.70229 0.70427 0.71755 0.72330 Beta virt. eigenvalues -- 0.73386 0.74658 0.74770 0.76059 0.76270 Beta virt. eigenvalues -- 0.76475 0.77471 0.78121 0.78880 0.79227 Beta virt. eigenvalues -- 0.80220 0.80775 0.81426 0.82147 0.83173 Beta virt. eigenvalues -- 0.83371 0.83966 0.84859 0.85381 0.86029 Beta virt. eigenvalues -- 0.86592 0.86994 0.87949 0.88124 0.89369 Beta virt. eigenvalues -- 0.89794 0.90073 0.91057 0.91160 0.91846 Beta virt. eigenvalues -- 0.92372 0.92883 0.93475 0.94028 0.94482 Beta virt. eigenvalues -- 0.95026 0.95362 0.96083 0.96962 0.98059 Beta virt. eigenvalues -- 0.98592 0.98786 1.00012 1.00622 1.00981 Beta virt. eigenvalues -- 1.01417 1.01737 1.02110 1.02711 1.03550 Beta virt. eigenvalues -- 1.03986 1.05077 1.05684 1.06244 1.06876 Beta virt. eigenvalues -- 1.07432 1.08123 1.09589 1.09929 1.10214 Beta virt. eigenvalues -- 1.11152 1.12092 1.12424 1.12713 1.13673 Beta virt. eigenvalues -- 1.14520 1.14961 1.15448 1.16154 1.16682 Beta virt. eigenvalues -- 1.18005 1.18542 1.18969 1.19328 1.20669 Beta virt. eigenvalues -- 1.21388 1.22620 1.22961 1.23362 1.23993 Beta virt. eigenvalues -- 1.24951 1.26348 1.26462 1.26722 1.28631 Beta virt. eigenvalues -- 1.28910 1.30119 1.30878 1.31894 1.32281 Beta virt. eigenvalues -- 1.33654 1.34258 1.35298 1.36089 1.36329 Beta virt. eigenvalues -- 1.37377 1.37890 1.39252 1.39415 1.39890 Beta virt. eigenvalues -- 1.40421 1.42460 1.43189 1.43588 1.44762 Beta virt. eigenvalues -- 1.45236 1.46601 1.46868 1.48137 1.48302 Beta virt. eigenvalues -- 1.48891 1.49491 1.50669 1.51655 1.52072 Beta virt. eigenvalues -- 1.52683 1.53565 1.54305 1.55349 1.55911 Beta virt. eigenvalues -- 1.56576 1.57315 1.57977 1.58599 1.59038 Beta virt. eigenvalues -- 1.60142 1.61030 1.61845 1.62435 1.62979 Beta virt. eigenvalues -- 1.63364 1.64073 1.65028 1.66152 1.66696 Beta virt. eigenvalues -- 1.68350 1.69671 1.69950 1.71231 1.71997 Beta virt. eigenvalues -- 1.73149 1.73423 1.73525 1.74738 1.75583 Beta virt. eigenvalues -- 1.75889 1.77350 1.77980 1.78509 1.79423 Beta virt. eigenvalues -- 1.80182 1.81616 1.82249 1.84100 1.84722 Beta virt. eigenvalues -- 1.85000 1.85527 1.86773 1.88052 1.88725 Beta virt. eigenvalues -- 1.89649 1.90877 1.91303 1.92051 1.94408 Beta virt. eigenvalues -- 1.94518 1.96513 1.97780 1.98084 1.98745 Beta virt. eigenvalues -- 2.00401 2.02019 2.02653 2.03362 2.04995 Beta virt. eigenvalues -- 2.05429 2.05748 2.06149 2.07943 2.08904 Beta virt. eigenvalues -- 2.09832 2.11530 2.11839 2.11947 2.14273 Beta virt. eigenvalues -- 2.14432 2.15609 2.17848 2.18356 2.18950 Beta virt. eigenvalues -- 2.19312 2.19768 2.21373 2.21853 2.23263 Beta virt. eigenvalues -- 2.24196 2.26083 2.27893 2.28546 2.30748 Beta virt. eigenvalues -- 2.32078 2.32252 2.32782 2.34621 2.37234 Beta virt. eigenvalues -- 2.38338 2.39210 2.40594 2.42574 2.44628 Beta virt. eigenvalues -- 2.45190 2.46759 2.47473 2.49534 2.50536 Beta virt. eigenvalues -- 2.52421 2.53157 2.53924 2.56937 2.58811 Beta virt. eigenvalues -- 2.60727 2.61503 2.62531 2.62802 2.64533 Beta virt. eigenvalues -- 2.68230 2.69499 2.70548 2.71184 2.74394 Beta virt. eigenvalues -- 2.76703 2.78013 2.78834 2.80582 2.82823 Beta virt. eigenvalues -- 2.83174 2.84464 2.87565 2.88741 2.89327 Beta virt. eigenvalues -- 2.91491 2.93423 2.95480 2.97945 2.99210 Beta virt. eigenvalues -- 3.02567 3.02690 3.05064 3.06296 3.07774 Beta virt. eigenvalues -- 3.10604 3.13316 3.14434 3.15752 3.17363 Beta virt. eigenvalues -- 3.19433 3.21212 3.22417 3.23888 3.25822 Beta virt. eigenvalues -- 3.26632 3.28613 3.29809 3.30309 3.31817 Beta virt. eigenvalues -- 3.34560 3.35171 3.36505 3.38379 3.39722 Beta virt. eigenvalues -- 3.40497 3.41578 3.42885 3.44532 3.47146 Beta virt. eigenvalues -- 3.47410 3.49059 3.49920 3.51462 3.52725 Beta virt. eigenvalues -- 3.53232 3.53925 3.56161 3.57835 3.58962 Beta virt. eigenvalues -- 3.60511 3.60856 3.62172 3.62585 3.63797 Beta virt. eigenvalues -- 3.67693 3.68701 3.69197 3.70852 3.72362 Beta virt. eigenvalues -- 3.72915 3.74554 3.76150 3.76645 3.77794 Beta virt. eigenvalues -- 3.78361 3.79052 3.79859 3.81079 3.84748 Beta virt. eigenvalues -- 3.85283 3.85941 3.89180 3.90290 3.91991 Beta virt. eigenvalues -- 3.93697 3.95631 3.96318 3.96889 3.97327 Beta virt. eigenvalues -- 3.99826 4.01108 4.01197 4.03717 4.04643 Beta virt. eigenvalues -- 4.07004 4.08621 4.09382 4.10206 4.10983 Beta virt. eigenvalues -- 4.13597 4.14780 4.15797 4.17086 4.18267 Beta virt. eigenvalues -- 4.19294 4.19452 4.21218 4.22779 4.23780 Beta virt. eigenvalues -- 4.25789 4.26947 4.27072 4.29723 4.30830 Beta virt. eigenvalues -- 4.33439 4.34028 4.34479 4.38890 4.40206 Beta virt. eigenvalues -- 4.41084 4.42418 4.43782 4.45573 4.46821 Beta virt. eigenvalues -- 4.49213 4.50089 4.51217 4.52169 4.52612 Beta virt. eigenvalues -- 4.53977 4.55607 4.56258 4.58846 4.60920 Beta virt. eigenvalues -- 4.61687 4.63079 4.63898 4.64808 4.66009 Beta virt. eigenvalues -- 4.67302 4.69605 4.70977 4.71629 4.73612 Beta virt. eigenvalues -- 4.75504 4.76617 4.79061 4.81243 4.82554 Beta virt. eigenvalues -- 4.83998 4.85695 4.88106 4.91762 4.92328 Beta virt. eigenvalues -- 4.93948 4.95656 4.97278 4.97526 5.00262 Beta virt. eigenvalues -- 5.01999 5.03018 5.03100 5.05599 5.08976 Beta virt. eigenvalues -- 5.10622 5.10772 5.12312 5.15001 5.15322 Beta virt. eigenvalues -- 5.17231 5.18867 5.19200 5.20748 5.23277 Beta virt. eigenvalues -- 5.24145 5.25660 5.27607 5.27912 5.28313 Beta virt. eigenvalues -- 5.31626 5.32451 5.34783 5.37391 5.39404 Beta virt. eigenvalues -- 5.42703 5.45491 5.47841 5.48486 5.50411 Beta virt. eigenvalues -- 5.52859 5.58329 5.60747 5.63378 5.65480 Beta virt. eigenvalues -- 5.67902 5.72950 5.73616 5.78748 5.82416 Beta virt. eigenvalues -- 5.84744 5.88859 5.95219 5.95503 5.96506 Beta virt. eigenvalues -- 5.98632 6.00534 6.01341 6.03967 6.11450 Beta virt. eigenvalues -- 6.16113 6.18996 6.28266 6.29653 6.32022 Beta virt. eigenvalues -- 6.36358 6.39519 6.42878 6.47032 6.48648 Beta virt. eigenvalues -- 6.50650 6.53581 6.55541 6.56591 6.57169 Beta virt. eigenvalues -- 6.58838 6.61400 6.65480 6.67150 6.68228 Beta virt. eigenvalues -- 6.73912 6.77727 6.79540 6.81706 6.85153 Beta virt. eigenvalues -- 6.87821 6.90598 6.94600 6.96438 6.97734 Beta virt. eigenvalues -- 6.99854 7.02660 7.02948 7.03901 7.05063 Beta virt. eigenvalues -- 7.08740 7.10234 7.11394 7.12972 7.17811 Beta virt. eigenvalues -- 7.23776 7.26987 7.32081 7.35810 7.46174 Beta virt. eigenvalues -- 7.47002 7.49020 7.65055 7.66961 7.70788 Beta virt. eigenvalues -- 7.78829 7.81387 7.86795 8.21392 8.28317 Beta virt. eigenvalues -- 8.35903 8.42914 15.12589 15.14424 15.46910 Beta virt. eigenvalues -- 15.84594 16.45295 17.05682 17.93042 18.24152 Beta virt. eigenvalues -- 19.44373 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.395517 0.309677 -0.017974 -0.028025 0.015821 -0.007922 2 C 0.309677 6.143699 0.408797 0.479505 -0.230463 -0.086496 3 H -0.017974 0.408797 0.404309 0.012599 -0.011359 -0.000619 4 H -0.028025 0.479505 0.012599 0.413472 -0.062460 -0.019966 5 C 0.015821 -0.230463 -0.011359 -0.062460 5.696026 0.397516 6 H -0.007922 -0.086496 -0.000619 -0.019966 0.397516 0.505295 7 C 0.003648 0.027217 -0.039691 -0.010599 -0.062401 -0.049221 8 H 0.007498 0.026853 0.006440 -0.001368 -0.053057 -0.009937 9 C -0.002812 -0.051613 -0.038045 -0.003376 0.011186 -0.042705 10 H 0.015074 -0.044947 -0.004402 -0.004992 0.016963 -0.009383 11 C -0.000849 -0.007502 0.002798 -0.001415 -0.038155 0.004584 12 H -0.001279 0.000897 0.000335 0.000126 0.001540 0.000127 13 H 0.000112 0.000245 0.000089 0.000126 -0.002027 0.000666 14 H 0.000251 0.000285 0.000178 -0.000252 -0.003087 0.000247 15 O -0.003502 0.034509 0.005219 0.014426 -0.104781 -0.054764 16 O 0.001455 -0.014632 -0.004505 -0.003378 -0.032360 -0.007689 17 H 0.000084 0.001544 0.000582 -0.000672 -0.010223 0.010827 18 O -0.002057 0.026846 0.022616 0.005844 0.072904 0.005070 19 O 0.000395 -0.004151 -0.001709 -0.000354 -0.002899 0.000698 20 H 0.000008 -0.002770 -0.000303 -0.000415 0.003010 -0.000068 7 8 9 10 11 12 1 H 0.003648 0.007498 -0.002812 0.015074 -0.000849 -0.001279 2 C 0.027217 0.026853 -0.051613 -0.044947 -0.007502 0.000897 3 H -0.039691 0.006440 -0.038045 -0.004402 0.002798 0.000335 4 H -0.010599 -0.001368 -0.003376 -0.004992 -0.001415 0.000126 5 C -0.062401 -0.053057 0.011186 0.016963 -0.038155 0.001540 6 H -0.049221 -0.009937 -0.042705 -0.009383 0.004584 0.000127 7 C 5.821451 0.456561 -0.946994 -0.008642 0.056311 -0.024569 8 H 0.456561 0.847291 -0.527227 0.027045 0.039371 -0.011670 9 C -0.946994 -0.527227 8.386371 0.089686 -0.141284 0.018502 10 H -0.008642 0.027045 0.089686 0.675888 -0.077236 -0.027619 11 C 0.056311 0.039371 -0.141284 -0.077236 6.001497 0.389327 12 H -0.024569 -0.011670 0.018502 -0.027619 0.389327 0.393500 13 H -0.027113 -0.002361 0.026618 -0.005335 0.388707 -0.011291 14 H 0.003635 -0.006545 -0.011745 -0.010863 0.390247 0.004342 15 O -0.006405 -0.000033 0.017378 0.004589 0.000358 -0.000546 16 O 0.030526 -0.040508 -0.005915 -0.003686 -0.000508 0.000493 17 H 0.007958 -0.008758 0.004638 -0.000713 0.000879 0.000189 18 O -0.114459 -0.130210 0.023707 0.001622 -0.025143 0.001123 19 O -0.110739 -0.025006 0.035161 -0.000757 0.002118 0.000255 20 H -0.000122 0.035702 -0.015759 0.000379 0.002890 -0.000056 13 14 15 16 17 18 1 H 0.000112 0.000251 -0.003502 0.001455 0.000084 -0.002057 2 C 0.000245 0.000285 0.034509 -0.014632 0.001544 0.026846 3 H 0.000089 0.000178 0.005219 -0.004505 0.000582 0.022616 4 H 0.000126 -0.000252 0.014426 -0.003378 -0.000672 0.005844 5 C -0.002027 -0.003087 -0.104781 -0.032360 -0.010223 0.072904 6 H 0.000666 0.000247 -0.054764 -0.007689 0.010827 0.005070 7 C -0.027113 0.003635 -0.006405 0.030526 0.007958 -0.114459 8 H -0.002361 -0.006545 -0.000033 -0.040508 -0.008758 -0.130210 9 C 0.026618 -0.011745 0.017378 -0.005915 0.004638 0.023707 10 H -0.005335 -0.010863 0.004589 -0.003686 -0.000713 0.001622 11 C 0.388707 0.390247 0.000358 -0.000508 0.000879 -0.025143 12 H -0.011291 0.004342 -0.000546 0.000493 0.000189 0.001123 13 H 0.372973 0.001191 -0.000375 0.000371 0.000408 0.003326 14 H 0.001191 0.354026 0.000203 0.000118 -0.000043 0.009341 15 O -0.000375 0.000203 8.768944 -0.228978 0.025273 -0.016171 16 O 0.000371 0.000118 -0.228978 8.574887 0.163381 0.004819 17 H 0.000408 -0.000043 0.025273 0.163381 0.543868 -0.009890 18 O 0.003326 0.009341 -0.016171 0.004819 -0.009890 8.771171 19 O -0.002838 -0.001354 0.001650 -0.004350 0.011722 -0.176733 20 H -0.002788 -0.000061 0.002062 0.000340 -0.008937 0.011824 19 20 1 H 0.000395 0.000008 2 C -0.004151 -0.002770 3 H -0.001709 -0.000303 4 H -0.000354 -0.000415 5 C -0.002899 0.003010 6 H 0.000698 -0.000068 7 C -0.110739 -0.000122 8 H -0.025006 0.035702 9 C 0.035161 -0.015759 10 H -0.000757 0.000379 11 C 0.002118 0.002890 12 H 0.000255 -0.000056 13 H -0.002838 -0.002788 14 H -0.001354 -0.000061 15 O 0.001650 0.002062 16 O -0.004350 0.000340 17 H 0.011722 -0.008937 18 O -0.176733 0.011824 19 O 8.353877 0.182380 20 H 0.182380 0.667551 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.002622 0.004717 0.001715 -0.000850 -0.001471 -0.001609 2 C 0.004717 0.034477 0.000874 -0.002677 -0.013265 -0.008921 3 H 0.001715 0.000874 -0.006421 0.001005 0.002177 -0.002015 4 H -0.000850 -0.002677 0.001005 -0.000192 -0.000810 0.001204 5 C -0.001471 -0.013265 0.002177 -0.000810 0.019795 0.003909 6 H -0.001609 -0.008921 -0.002015 0.001204 0.003909 -0.003269 7 C -0.005607 -0.011908 -0.004622 0.001483 0.016143 0.004570 8 H -0.000552 -0.003916 -0.000598 0.000184 -0.001508 -0.000333 9 C -0.000193 -0.004450 0.003827 0.000875 -0.006849 0.007607 10 H -0.003383 -0.004398 -0.000367 0.000043 0.003785 0.002472 11 C 0.000435 0.000065 -0.000517 -0.000123 -0.001387 -0.000977 12 H -0.000085 -0.000070 -0.000030 0.000005 -0.000170 0.000036 13 H 0.000074 0.000023 0.000051 -0.000030 -0.000202 -0.000035 14 H 0.000545 0.000577 0.000052 -0.000040 -0.000920 -0.000322 15 O -0.000300 0.001183 0.000396 0.000155 -0.001897 0.000536 16 O 0.000214 0.001413 0.000173 0.000014 -0.000970 -0.000436 17 H -0.000028 -0.000508 0.000018 -0.000068 0.000585 0.000274 18 O 0.000793 0.005512 -0.000100 0.000251 0.005149 -0.001486 19 O -0.000102 -0.001632 0.000112 -0.000074 -0.000601 0.000273 20 H -0.000080 -0.000247 -0.000046 0.000016 0.000147 0.000109 7 8 9 10 11 12 1 H -0.005607 -0.000552 -0.000193 -0.003383 0.000435 -0.000085 2 C -0.011908 -0.003916 -0.004450 -0.004398 0.000065 -0.000070 3 H -0.004622 -0.000598 0.003827 -0.000367 -0.000517 -0.000030 4 H 0.001483 0.000184 0.000875 0.000043 -0.000123 0.000005 5 C 0.016143 -0.001508 -0.006849 0.003785 -0.001387 -0.000170 6 H 0.004570 -0.000333 0.007607 0.002472 -0.000977 0.000036 7 C -0.037205 0.045144 -0.036078 0.023987 0.002931 0.000113 8 H 0.045144 0.074022 -0.048065 0.003227 0.000987 -0.001009 9 C -0.036078 -0.048065 1.260037 -0.056225 -0.065045 0.007629 10 H 0.023987 0.003227 -0.056225 -0.072106 0.000092 0.000315 11 C 0.002931 0.000987 -0.065045 0.000092 -0.032816 0.003692 12 H 0.000113 -0.001009 0.007629 0.000315 0.003692 0.007339 13 H 0.001530 0.001509 -0.012413 -0.000967 0.010119 0.002045 14 H 0.001962 0.000204 -0.022241 -0.002073 0.020817 -0.003025 15 O 0.000723 -0.000619 -0.000514 -0.000389 0.000231 0.000015 16 O -0.002875 -0.004671 0.002848 -0.000291 -0.000282 -0.000004 17 H 0.001552 0.001106 -0.001578 0.000012 0.000241 0.000006 18 O -0.036266 -0.026405 0.008400 -0.003042 0.002796 0.000141 19 O 0.007307 0.005009 -0.002609 0.000790 0.001009 -0.000073 20 H 0.001409 0.000864 -0.000393 0.000189 -0.000220 -0.000005 13 14 15 16 17 18 1 H 0.000074 0.000545 -0.000300 0.000214 -0.000028 0.000793 2 C 0.000023 0.000577 0.001183 0.001413 -0.000508 0.005512 3 H 0.000051 0.000052 0.000396 0.000173 0.000018 -0.000100 4 H -0.000030 -0.000040 0.000155 0.000014 -0.000068 0.000251 5 C -0.000202 -0.000920 -0.001897 -0.000970 0.000585 0.005149 6 H -0.000035 -0.000322 0.000536 -0.000436 0.000274 -0.001486 7 C 0.001530 0.001962 0.000723 -0.002875 0.001552 -0.036266 8 H 0.001509 0.000204 -0.000619 -0.004671 0.001106 -0.026405 9 C -0.012413 -0.022241 -0.000514 0.002848 -0.001578 0.008400 10 H -0.000967 -0.002073 -0.000389 -0.000291 0.000012 -0.003042 11 C 0.010119 0.020817 0.000231 -0.000282 0.000241 0.002796 12 H 0.002045 -0.003025 0.000015 -0.000004 0.000006 0.000141 13 H 0.001762 0.000063 -0.000027 -0.000001 -0.000022 0.000135 14 H 0.000063 0.042403 0.000015 0.000033 0.000014 0.000464 15 O -0.000027 0.000015 0.000633 0.000169 -0.000078 -0.000198 16 O -0.000001 0.000033 0.000169 0.003219 -0.000106 0.001962 17 H -0.000022 0.000014 -0.000078 -0.000106 -0.000210 -0.000884 18 O 0.000135 0.000464 -0.000198 0.001962 -0.000884 0.078477 19 O 0.000129 -0.000445 0.000012 -0.000459 0.000122 -0.007511 20 H -0.000003 -0.000172 -0.000008 -0.000129 0.000103 -0.002256 19 20 1 H -0.000102 -0.000080 2 C -0.001632 -0.000247 3 H 0.000112 -0.000046 4 H -0.000074 0.000016 5 C -0.000601 0.000147 6 H 0.000273 0.000109 7 C 0.007307 0.001409 8 H 0.005009 0.000864 9 C -0.002609 -0.000393 10 H 0.000790 0.000189 11 C 0.001009 -0.000220 12 H -0.000073 -0.000005 13 H 0.000129 -0.000003 14 H -0.000445 -0.000172 15 O 0.000012 -0.000008 16 O -0.000459 -0.000129 17 H 0.000122 0.000103 18 O -0.007511 -0.002256 19 O 0.012025 0.001496 20 H 0.001496 -0.000553 Mulliken charges and spin densities: 1 2 1 H 0.314879 -0.003147 2 C -1.017499 -0.003152 3 H 0.254646 -0.004315 4 H 0.211175 0.000371 5 C 0.398307 0.021639 6 H 0.363741 0.001585 7 C 0.993648 -0.025707 8 H 0.369918 0.044579 9 C -0.825770 1.034568 10 H 0.367328 -0.108329 11 C -0.986996 -0.057951 12 H 0.266274 0.016864 13 H 0.259296 0.003740 14 H 0.269885 0.037911 15 O -0.459054 0.000039 16 O -0.429881 -0.000179 17 H 0.267883 0.000551 18 O -0.485548 0.025931 19 O -0.257366 0.014778 20 H 0.125134 0.000222 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.236798 -0.010242 5 C 0.762049 0.023224 7 C 1.363566 0.018872 9 C -0.458442 0.926240 11 C -0.191541 0.000563 15 O -0.459054 0.000039 16 O -0.161998 0.000373 18 O -0.485548 0.025931 19 O -0.132232 0.015000 APT charges: 1 1 H 0.004180 2 C -0.005968 3 H 0.022393 4 H 0.007695 5 C 0.426892 6 H -0.059513 7 C 0.366679 8 H -0.025116 9 C -0.019546 10 H 0.010988 11 C 0.033030 12 H -0.006090 13 H -0.009229 14 H 0.001053 15 O -0.324022 16 O -0.331661 17 H 0.280307 18 O -0.268927 19 O -0.344653 20 H 0.241510 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 2 C 0.028300 5 C 0.367379 7 C 0.341563 9 C -0.008558 11 C 0.018763 15 O -0.324022 16 O -0.051354 18 O -0.268927 19 O -0.103144 Electronic spatial extent (au): = 1333.5986 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.4448 Y= -0.6130 Z= -0.5381 Tot= 3.5401 Quadrupole moment (field-independent basis, Debye-Ang): XX= -59.0972 YY= -44.7059 ZZ= -58.1656 XY= -0.9926 XZ= -2.2505 YZ= 0.4630 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.1076 YY= 9.2836 ZZ= -4.1760 XY= -0.9926 XZ= -2.2505 YZ= 0.4630 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 11.5324 YYY= -34.8117 ZZZ= 4.3280 XYY= -3.7326 XXY= -3.9726 XXZ= 4.7705 XZZ= -1.4848 YZZ= -2.9905 YYZ= 1.2885 XYZ= -2.0059 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -982.3286 YYYY= -415.2791 ZZZZ= -244.5664 XXXY= 10.2623 XXXZ= -8.7241 YYYX= -2.7508 YYYZ= -16.2894 ZZZX= 6.9618 ZZZY= -4.9623 XXYY= -227.4303 XXZZ= -209.0177 YYZZ= -121.3397 XXYZ= -5.5262 YYXZ= 9.1766 ZZXY= -4.3800 N-N= 5.102846366810D+02 E-N=-2.187984332029D+03 KE= 4.949933537905D+02 Exact polarizability: 91.177 3.459 89.114 -0.988 1.889 72.897 Approx polarizability: 87.580 5.430 94.699 0.591 1.999 83.040 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00037 1.65439 0.59033 0.55185 2 C(13) 0.00160 1.79732 0.64133 0.59952 3 H(1) 0.00003 0.11847 0.04227 0.03952 4 H(1) 0.00023 1.02564 0.36597 0.34212 5 C(13) -0.00025 -0.28527 -0.10179 -0.09516 6 H(1) 0.00078 3.50168 1.24949 1.16804 7 C(13) -0.02217 -24.92286 -8.89310 -8.31337 8 H(1) 0.01836 82.06937 29.28439 27.37539 9 C(13) 0.02813 31.62456 11.28443 10.54882 10 H(1) -0.01352 -60.41640 -21.55807 -20.15274 11 C(13) -0.02634 -29.61610 -10.56776 -9.87887 12 H(1) 0.00589 26.31433 9.38961 8.77752 13 H(1) 0.00961 42.96618 15.33140 14.33197 14 H(1) 0.02828 126.42497 45.11157 42.17083 15 O(17) 0.00070 -0.42376 -0.15121 -0.14135 16 O(17) 0.00061 -0.36997 -0.13201 -0.12341 17 H(1) 0.00001 0.05894 0.02103 0.01966 18 O(17) 0.08518 -51.63416 -18.42435 -17.22330 19 O(17) -0.00509 3.08579 1.10109 1.02931 20 H(1) -0.00019 -0.83160 -0.29674 -0.27739 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.000988 0.002513 -0.003502 2 Atom 0.006538 -0.003077 -0.003461 3 Atom 0.002231 -0.002886 0.000655 4 Atom 0.002066 -0.000672 -0.001394 5 Atom 0.013868 -0.009089 -0.004778 6 Atom 0.008976 -0.004782 -0.004194 7 Atom 0.005604 0.010779 -0.016383 8 Atom 0.003449 0.000597 -0.004046 9 Atom -0.542092 -0.542218 1.084310 10 Atom -0.073527 0.071235 0.002292 11 Atom 0.001470 -0.010950 0.009480 12 Atom 0.015175 -0.007713 -0.007463 13 Atom -0.000041 0.008092 -0.008051 14 Atom 0.006659 -0.004604 -0.002056 15 Atom -0.005600 0.003879 0.001722 16 Atom 0.011957 -0.005645 -0.006312 17 Atom 0.002592 -0.000546 -0.002046 18 Atom -0.094653 -0.048664 0.143317 19 Atom 0.014731 0.013732 -0.028464 20 Atom -0.001168 0.004553 -0.003385 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.006987 -0.003774 0.004408 2 Atom -0.003538 -0.003231 0.001784 3 Atom -0.001725 -0.004954 0.001283 4 Atom -0.002352 -0.001490 0.000954 5 Atom -0.005160 0.002962 -0.003183 6 Atom -0.004850 0.002584 -0.001688 7 Atom 0.010550 -0.000054 -0.003081 8 Atom 0.013659 0.003808 0.003542 9 Atom 0.009662 0.136215 0.114923 10 Atom 0.004137 0.007501 -0.005993 11 Atom -0.011811 0.000288 -0.000431 12 Atom -0.001836 -0.005138 0.001618 13 Atom -0.010230 -0.003524 0.003270 14 Atom -0.009864 0.008825 -0.005016 15 Atom 0.000776 -0.000639 -0.006216 16 Atom -0.000112 -0.000432 0.000273 17 Atom 0.002469 0.000342 -0.000416 18 Atom -0.000458 -0.001791 -0.023513 19 Atom 0.042317 -0.010739 -0.015778 20 Atom 0.001265 -0.001080 -0.002114 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0058 -3.114 -1.111 -1.039 0.0797 -0.4124 0.9075 1 H(1) Bbb -0.0053 -2.802 -1.000 -0.935 0.7820 0.5904 0.1996 Bcc 0.0111 5.915 2.111 1.973 -0.6182 0.6938 0.3695 Baa -0.0051 -0.680 -0.242 -0.227 0.0075 -0.6608 0.7506 2 C(13) Bbb -0.0037 -0.498 -0.178 -0.166 0.4233 0.6821 0.5963 Bcc 0.0088 1.178 0.420 0.393 0.9059 -0.3133 -0.2849 Baa -0.0036 -1.944 -0.693 -0.648 0.6527 0.4291 0.6244 3 H(1) Bbb -0.0033 -1.753 -0.626 -0.585 -0.1378 0.8777 -0.4590 Bcc 0.0069 3.697 1.319 1.233 0.7450 -0.2135 -0.6320 Baa -0.0021 -1.112 -0.397 -0.371 0.2464 0.7901 -0.5613 4 H(1) Bbb -0.0019 -1.022 -0.365 -0.341 0.5142 0.3844 0.7667 Bcc 0.0040 2.133 0.761 0.712 0.8215 -0.4775 -0.3116 Baa -0.0112 -1.508 -0.538 -0.503 0.1421 0.9121 0.3845 5 C(13) Bbb -0.0044 -0.586 -0.209 -0.196 -0.2446 -0.3440 0.9065 Bcc 0.0156 2.094 0.747 0.698 0.9592 -0.2229 0.1742 Baa -0.0067 -3.558 -1.270 -1.187 0.2138 0.8965 0.3881 6 H(1) Bbb -0.0044 -2.361 -0.842 -0.787 -0.2901 -0.3212 0.9015 Bcc 0.0111 5.919 2.112 1.974 0.9328 -0.3053 0.1914 Baa -0.0168 -2.254 -0.804 -0.752 -0.0606 0.1337 0.9892 7 C(13) Bbb -0.0024 -0.326 -0.116 -0.109 0.7893 -0.6003 0.1294 Bcc 0.0192 2.580 0.921 0.861 0.6111 0.7886 -0.0692 Baa -0.0117 -6.249 -2.230 -2.084 -0.6676 0.7444 -0.0124 8 H(1) Bbb -0.0053 -2.842 -1.014 -0.948 -0.1863 -0.1509 0.9708 Bcc 0.0170 9.091 3.244 3.032 0.7208 0.6504 0.2394 Baa -0.5534 -74.264 -26.499 -24.772 0.9962 -0.0329 -0.0805 9 C(13) Bbb -0.5503 -73.844 -26.350 -24.632 0.0271 0.9970 -0.0724 Bcc 1.1037 148.109 52.849 49.404 0.0827 0.0699 0.9941 Baa -0.0744 -39.704 -14.167 -13.244 0.9945 -0.0324 -0.0998 10 H(1) Bbb 0.0026 1.376 0.491 0.459 0.1021 0.0804 0.9915 Bcc 0.0718 38.328 13.676 12.785 0.0241 0.9962 -0.0833 Baa -0.0181 -2.427 -0.866 -0.810 0.5169 0.8560 0.0080 11 C(13) Bbb 0.0084 1.127 0.402 0.376 0.7870 -0.4715 -0.3978 Bcc 0.0097 1.300 0.464 0.434 0.3368 -0.2119 0.9174 Baa -0.0095 -5.054 -1.803 -1.686 0.1199 -0.6011 0.7901 12 H(1) Bbb -0.0070 -3.737 -1.333 -1.246 0.1987 0.7943 0.5741 Bcc 0.0165 8.791 3.137 2.932 0.9727 -0.0882 -0.2147 Baa -0.0094 -5.029 -1.794 -1.678 0.4265 0.0809 0.9009 13 H(1) Bbb -0.0065 -3.481 -1.242 -1.161 0.7114 0.5850 -0.3894 Bcc 0.0160 8.510 3.037 2.839 -0.5585 0.8070 0.1920 Baa -0.0103 -5.513 -1.967 -1.839 0.5115 0.8589 -0.0247 14 H(1) Bbb -0.0073 -3.889 -1.388 -1.297 -0.3828 0.2535 0.8884 Bcc 0.0176 9.402 3.355 3.136 0.7693 -0.4449 0.4584 Baa -0.0057 0.410 0.146 0.137 0.9977 -0.0550 0.0400 15 O(17) Bbb -0.0035 0.254 0.091 0.085 0.0049 0.6435 0.7654 Bcc 0.0092 -0.664 -0.237 -0.222 0.0678 0.7634 -0.6423 Baa -0.0064 0.464 0.166 0.155 0.0201 -0.3313 0.9433 16 O(17) Bbb -0.0056 0.402 0.143 0.134 0.0142 0.9435 0.3311 Bcc 0.0120 -0.866 -0.309 -0.289 0.9997 -0.0067 -0.0237 Baa -0.0025 -1.339 -0.478 -0.447 -0.3269 0.5708 0.7532 17 H(1) Bbb -0.0014 -0.769 -0.274 -0.256 -0.3521 0.6661 -0.6575 Bcc 0.0040 2.108 0.752 0.703 0.8770 0.4801 0.0168 Baa -0.0947 6.851 2.444 2.285 0.9999 0.0145 0.0090 18 O(17) Bbb -0.0515 3.726 1.329 1.243 -0.0155 0.9927 0.1197 Bcc 0.1462 -10.577 -3.774 -3.528 -0.0072 -0.1198 0.9928 Baa -0.0344 2.492 0.889 0.831 -0.2216 0.4738 0.8523 19 O(17) Bbb -0.0261 1.886 0.673 0.629 0.6891 -0.5423 0.4806 Bcc 0.0605 -4.378 -1.562 -1.460 0.6899 0.6939 -0.2063 Baa -0.0041 -2.196 -0.784 -0.733 0.2640 0.1920 0.9452 20 H(1) Bbb -0.0013 -0.696 -0.248 -0.232 0.9386 -0.2770 -0.2058 Bcc 0.0054 2.892 1.032 0.965 0.2223 0.9415 -0.2533 --------------------------------------------------------------------------------- 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 --- -15.6613 -0.0009 -0.0007 0.0005 4.0958 5.3877 Low frequencies --- 56.4807 74.9668 91.3919 Diagonal vibrational polarizability: 35.5606672 11.8977316 44.8458158 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 -- 56.4585 74.9586 91.3166 Red. masses -- 2.4335 1.3907 1.9333 Frc consts -- 0.0046 0.0046 0.0095 IR Inten -- 0.4205 1.4129 4.6645 Atom AN X Y Z X Y Z X Y Z 1 1 0.08 -0.01 -0.10 -0.03 0.10 -0.14 0.10 -0.19 0.17 2 6 0.07 0.02 -0.04 0.01 0.06 -0.07 0.02 -0.10 0.08 3 1 0.12 0.03 -0.03 0.08 0.11 -0.04 -0.08 -0.17 0.04 4 1 0.08 0.03 0.00 -0.02 0.02 -0.06 0.08 -0.01 0.07 5 6 -0.01 -0.01 -0.02 0.00 0.01 -0.02 0.00 -0.02 0.02 6 1 -0.06 -0.02 -0.03 -0.03 -0.03 -0.05 0.02 0.03 0.05 7 6 -0.01 -0.01 -0.07 0.00 0.01 -0.01 -0.01 -0.03 -0.03 8 1 -0.05 -0.01 -0.07 0.02 0.02 -0.02 -0.05 -0.05 -0.01 9 6 -0.02 -0.01 -0.10 0.01 0.01 0.04 -0.03 -0.01 -0.13 10 1 -0.08 -0.02 -0.43 0.02 0.01 0.04 -0.10 -0.02 -0.43 11 6 0.02 0.05 0.23 -0.01 -0.02 0.03 0.00 0.03 0.05 12 1 0.02 -0.08 0.10 0.15 0.18 0.49 0.14 0.19 0.44 13 1 0.10 -0.12 0.55 0.08 0.21 -0.44 0.17 0.17 -0.27 14 1 -0.03 0.40 0.33 -0.29 -0.51 0.03 -0.31 -0.27 0.10 15 8 0.00 0.01 0.07 0.01 0.00 0.04 -0.02 0.00 -0.03 16 8 -0.09 0.01 0.08 -0.02 -0.03 0.07 -0.02 0.04 -0.07 17 1 -0.05 0.01 0.05 0.03 -0.01 0.08 -0.08 0.01 -0.08 18 8 0.01 -0.02 -0.08 -0.03 0.00 -0.01 0.07 0.01 -0.02 19 8 0.03 -0.03 -0.08 0.03 -0.04 -0.07 -0.02 0.07 0.12 20 1 0.04 -0.02 -0.13 0.06 0.00 -0.12 -0.08 0.02 0.16 4 5 6 A A A Frequencies -- 129.7419 157.4034 182.3437 Red. masses -- 3.9776 4.0480 1.4026 Frc consts -- 0.0394 0.0591 0.0275 IR Inten -- 0.8575 2.5147 1.0558 Atom AN X Y Z X Y Z X Y Z 1 1 0.07 -0.11 0.16 -0.01 -0.07 0.26 -0.31 0.33 -0.29 2 6 -0.07 0.04 0.02 -0.04 -0.05 0.14 -0.01 -0.01 0.02 3 1 -0.31 0.02 0.03 -0.09 -0.18 0.07 0.53 0.02 -0.01 4 1 0.03 0.20 -0.12 -0.02 -0.02 0.19 -0.24 -0.37 0.32 5 6 -0.04 0.04 0.02 -0.02 0.10 0.01 -0.02 0.00 0.01 6 1 -0.02 0.05 0.03 0.01 0.21 0.07 -0.10 0.00 0.01 7 6 -0.05 0.04 0.05 -0.04 0.10 -0.06 0.00 0.03 -0.03 8 1 -0.11 -0.02 0.11 -0.09 0.13 -0.08 0.00 0.03 -0.02 9 6 -0.03 -0.04 -0.08 0.00 0.01 -0.08 0.01 0.01 -0.01 10 1 0.04 -0.05 -0.26 0.10 0.01 -0.14 0.07 0.01 0.09 11 6 -0.09 -0.16 0.02 -0.09 -0.15 0.05 -0.03 -0.08 0.03 12 1 -0.02 -0.28 0.01 0.02 -0.30 0.04 0.02 -0.14 0.04 13 1 -0.18 -0.18 0.07 -0.20 -0.18 0.12 -0.09 -0.08 0.05 14 1 -0.16 -0.14 0.05 -0.17 -0.12 0.08 -0.07 -0.08 0.05 15 8 -0.03 0.02 -0.02 -0.02 0.07 -0.08 0.02 -0.08 0.04 16 8 -0.01 0.10 -0.09 0.21 -0.20 0.13 0.00 0.04 -0.06 17 1 -0.10 0.04 -0.13 0.32 -0.04 0.35 -0.01 -0.01 -0.15 18 8 -0.04 0.11 0.10 -0.01 0.07 -0.09 0.02 0.05 -0.02 19 8 0.30 -0.13 -0.01 -0.03 0.08 -0.06 0.01 0.05 0.01 20 1 0.51 0.05 -0.04 -0.05 0.08 -0.21 0.01 0.04 0.10 7 8 9 A A A Frequencies -- 198.7619 236.7061 256.3162 Red. masses -- 2.5878 3.6744 3.8862 Frc consts -- 0.0602 0.1213 0.1504 IR Inten -- 0.4616 0.0470 13.0888 Atom AN X Y Z X Y Z X Y Z 1 1 -0.15 0.24 -0.23 -0.09 -0.05 0.12 0.22 -0.29 0.17 2 6 0.10 -0.03 0.03 -0.08 -0.08 -0.01 0.14 -0.20 0.05 3 1 0.57 -0.05 -0.02 -0.15 -0.15 -0.04 0.09 -0.40 -0.07 4 1 -0.09 -0.32 0.35 -0.09 -0.09 -0.04 0.21 -0.08 0.19 5 6 0.02 0.02 -0.02 0.00 -0.01 -0.07 0.02 -0.01 -0.11 6 1 0.15 0.06 -0.01 0.07 0.03 -0.05 -0.05 0.07 -0.06 7 6 -0.04 -0.07 0.02 0.04 0.01 -0.06 0.03 0.02 -0.06 8 1 -0.05 -0.09 0.04 0.10 0.05 -0.11 0.12 -0.08 0.02 9 6 -0.07 -0.02 -0.01 0.07 0.03 0.11 0.06 0.01 0.03 10 1 -0.14 -0.02 -0.03 0.18 0.06 0.71 0.10 0.02 0.25 11 6 -0.01 0.09 -0.02 0.01 -0.07 0.05 0.07 0.02 -0.01 12 1 -0.06 0.18 0.00 0.04 -0.12 0.04 0.05 0.05 -0.01 13 1 0.09 0.09 -0.04 -0.09 -0.05 0.05 0.08 0.03 -0.03 14 1 0.01 0.11 -0.02 0.03 -0.10 0.04 0.09 0.02 -0.02 15 8 -0.07 0.17 -0.13 -0.08 0.11 -0.10 0.04 -0.03 -0.01 16 8 0.04 -0.02 0.02 -0.22 -0.03 0.05 -0.14 -0.06 0.04 17 1 -0.05 0.04 0.21 -0.20 0.02 0.13 -0.07 -0.05 0.00 18 8 -0.05 -0.03 0.05 0.19 -0.02 -0.10 -0.21 0.20 0.08 19 8 0.06 -0.12 0.06 0.10 0.04 0.08 0.02 0.05 -0.09 20 1 0.12 -0.05 -0.12 0.04 0.01 -0.20 0.16 0.13 0.43 10 11 12 A A A Frequencies -- 302.0692 304.0682 350.9934 Red. masses -- 1.1867 2.4963 2.6018 Frc consts -- 0.0638 0.1360 0.1888 IR Inten -- 95.3974 6.4688 1.8316 Atom AN X Y Z X Y Z X Y Z 1 1 0.03 0.00 0.00 0.36 -0.22 -0.06 0.16 -0.10 -0.16 2 6 0.01 0.02 0.00 0.19 -0.01 -0.04 0.11 -0.02 -0.03 3 1 -0.01 0.04 0.01 0.09 -0.02 -0.04 0.20 0.02 -0.01 4 1 0.03 0.05 -0.02 0.35 0.24 -0.01 0.16 0.05 0.06 5 6 -0.01 0.01 0.01 -0.04 -0.01 -0.03 -0.01 -0.06 0.02 6 1 0.01 0.01 0.01 -0.12 -0.02 -0.03 0.07 -0.10 -0.01 7 6 -0.02 -0.01 -0.02 -0.06 0.00 -0.08 0.04 0.02 0.12 8 1 -0.02 0.01 -0.03 0.01 0.02 -0.10 0.16 0.02 0.10 9 6 -0.03 0.01 0.02 -0.10 0.06 0.07 -0.02 0.11 0.14 10 1 -0.02 0.02 0.14 -0.03 0.08 0.53 -0.10 0.06 -0.69 11 6 -0.04 0.00 0.01 -0.15 0.02 0.03 -0.11 -0.02 -0.01 12 1 -0.03 0.00 0.02 -0.12 -0.02 0.02 -0.09 -0.15 -0.12 13 1 -0.05 0.01 0.01 -0.21 0.03 0.04 -0.34 0.00 -0.02 14 1 -0.04 -0.01 0.01 -0.13 0.01 0.03 -0.01 -0.13 -0.07 15 8 -0.02 0.03 -0.01 0.01 -0.06 0.04 -0.07 0.00 -0.06 16 8 0.03 0.00 0.01 0.08 0.02 -0.05 -0.06 -0.05 -0.02 17 1 0.05 0.01 0.01 0.04 -0.02 -0.08 0.08 -0.01 -0.03 18 8 0.04 -0.03 -0.05 -0.01 0.01 -0.06 0.10 -0.02 0.07 19 8 0.02 -0.03 -0.03 0.02 -0.02 0.11 0.00 0.08 -0.10 20 1 0.01 -0.11 0.97 0.04 0.03 -0.31 -0.07 0.01 0.00 13 14 15 A A A Frequencies -- 422.8718 436.6511 500.3255 Red. masses -- 2.4251 3.5596 1.1884 Frc consts -- 0.2555 0.3999 0.1753 IR Inten -- 20.6138 2.4793 101.0928 Atom AN X Y Z X Y Z X Y Z 1 1 -0.04 0.00 0.07 0.22 -0.09 -0.22 -0.03 -0.03 0.01 2 6 -0.04 -0.01 0.00 0.08 0.11 0.05 -0.02 -0.05 -0.03 3 1 -0.03 -0.11 -0.05 0.19 0.22 0.11 -0.03 -0.10 -0.06 4 1 -0.06 -0.04 0.06 0.23 0.33 0.18 -0.03 -0.07 -0.01 5 6 -0.01 0.06 -0.06 -0.18 0.03 0.10 -0.03 -0.01 -0.04 6 1 -0.09 0.09 -0.04 -0.23 0.04 0.11 -0.04 -0.05 -0.05 7 6 -0.01 0.05 -0.08 -0.06 0.05 0.00 -0.01 -0.02 -0.01 8 1 0.04 0.14 -0.18 -0.12 0.09 -0.02 0.06 -0.04 0.00 9 6 0.05 0.02 0.21 0.10 -0.11 0.04 -0.01 -0.03 0.01 10 1 -0.06 -0.03 -0.80 0.17 -0.11 0.02 -0.02 -0.03 -0.01 11 6 0.04 -0.01 -0.01 0.21 -0.03 -0.01 0.01 0.00 0.00 12 1 -0.05 0.00 -0.13 0.09 0.14 0.00 -0.01 0.02 0.00 13 1 -0.09 0.03 -0.08 0.37 -0.02 -0.06 0.03 0.00 -0.01 14 1 0.23 -0.13 -0.11 0.28 -0.01 -0.03 0.02 0.00 -0.01 15 8 0.05 -0.01 0.02 -0.23 -0.05 -0.02 -0.03 0.03 0.02 16 8 0.00 0.02 0.01 0.00 -0.07 -0.08 0.00 0.05 0.04 17 1 -0.07 -0.01 0.01 0.11 -0.03 -0.06 0.90 0.20 -0.30 18 8 -0.06 0.00 -0.12 0.01 0.03 -0.04 0.01 0.00 0.01 19 8 0.01 -0.08 0.13 0.02 0.02 0.00 0.01 0.01 0.01 20 1 0.07 -0.02 0.09 0.03 0.03 0.02 0.01 0.00 -0.03 16 17 18 A A A Frequencies -- 516.4576 576.0062 667.8207 Red. masses -- 3.8200 4.1222 2.9788 Frc consts -- 0.6003 0.8058 0.7827 IR Inten -- 44.3393 0.1593 13.9206 Atom AN X Y Z X Y Z X Y Z 1 1 -0.07 -0.12 -0.05 0.04 -0.17 -0.11 -0.10 0.14 -0.13 2 6 -0.05 -0.14 -0.10 -0.01 -0.10 -0.09 0.01 0.02 0.06 3 1 -0.07 -0.18 -0.12 0.03 -0.17 -0.13 -0.11 0.47 0.32 4 1 -0.07 -0.17 -0.10 0.03 -0.03 0.04 -0.06 -0.09 -0.41 5 6 -0.07 -0.11 -0.04 -0.11 -0.05 -0.03 0.11 -0.20 0.18 6 1 -0.13 -0.19 -0.09 -0.19 -0.14 -0.08 0.15 -0.05 0.26 7 6 -0.04 -0.11 -0.03 0.11 0.11 0.02 0.08 -0.12 -0.13 8 1 0.00 -0.17 0.02 0.28 0.11 0.00 0.19 -0.08 -0.18 9 6 -0.04 -0.11 0.12 0.17 0.25 -0.15 0.04 0.08 0.01 10 1 -0.09 -0.12 -0.08 0.27 0.26 0.02 -0.06 0.07 -0.05 11 6 0.02 -0.01 0.01 0.06 -0.01 -0.02 -0.01 0.01 0.00 12 1 -0.10 0.12 -0.03 0.32 -0.33 0.02 0.07 -0.13 -0.03 13 1 0.11 0.01 -0.06 -0.20 -0.03 0.08 -0.18 0.02 0.02 14 1 0.16 -0.03 -0.05 -0.15 -0.05 0.05 -0.03 -0.06 -0.01 15 8 -0.10 0.07 0.11 -0.15 0.04 0.06 -0.08 0.03 -0.02 16 8 0.20 0.14 0.05 0.09 0.07 0.02 0.00 0.00 0.00 17 1 -0.60 -0.01 0.33 -0.18 0.03 0.13 0.14 0.04 -0.02 18 8 0.05 0.07 -0.01 -0.04 -0.08 0.06 -0.11 0.08 -0.08 19 8 0.05 0.13 -0.09 -0.07 -0.14 0.06 0.02 0.02 0.02 20 1 0.02 0.10 -0.04 -0.05 -0.11 0.07 0.09 0.08 -0.02 19 20 21 A A A Frequencies -- 837.0894 920.9305 946.9310 Red. masses -- 2.9840 2.3045 2.4695 Frc consts -- 1.2320 1.1515 1.3047 IR Inten -- 2.5536 10.9572 42.6526 Atom AN X Y Z X Y Z X Y Z 1 1 0.02 -0.25 -0.45 -0.06 0.29 0.55 -0.10 0.18 0.10 2 6 -0.01 -0.17 -0.11 0.08 0.05 -0.05 0.07 -0.04 -0.02 3 1 0.06 0.12 0.04 -0.14 -0.34 -0.24 -0.15 0.07 0.05 4 1 0.05 -0.09 -0.28 -0.13 -0.28 -0.01 -0.08 -0.27 -0.37 5 6 0.03 -0.07 0.14 0.14 0.02 0.00 0.07 0.03 0.02 6 1 0.24 -0.01 0.16 0.14 -0.34 -0.19 -0.11 0.17 0.10 7 6 -0.11 0.18 0.18 -0.01 0.01 0.16 0.06 0.14 -0.13 8 1 -0.26 0.39 0.01 -0.04 0.15 0.02 0.09 0.05 -0.05 9 6 -0.01 -0.02 -0.02 0.00 0.00 -0.02 0.01 -0.06 0.02 10 1 0.19 -0.02 0.03 -0.01 0.00 0.02 0.27 -0.07 -0.10 11 6 0.01 -0.03 0.00 0.00 0.00 -0.01 -0.11 -0.03 0.00 12 1 -0.09 0.15 0.03 0.03 -0.01 0.02 -0.35 0.38 0.07 13 1 0.24 -0.04 -0.02 0.04 -0.02 0.02 0.33 -0.05 -0.05 14 1 0.04 0.09 0.01 -0.06 0.04 0.02 0.02 0.20 0.00 15 8 0.07 0.02 -0.05 -0.12 0.00 0.09 -0.08 0.01 0.05 16 8 -0.01 0.03 0.04 0.00 -0.06 -0.07 0.00 -0.03 -0.04 17 1 0.03 0.02 0.00 0.00 -0.04 -0.05 -0.01 -0.01 0.01 18 8 -0.03 0.02 -0.11 -0.05 0.00 -0.11 0.09 0.06 0.10 19 8 0.00 -0.01 0.02 0.02 0.03 0.02 -0.07 -0.10 -0.01 20 1 0.06 0.04 0.04 0.06 0.06 0.02 -0.02 -0.05 -0.02 22 23 24 A A A Frequencies -- 969.4904 994.0291 1001.9646 Red. masses -- 1.7421 2.1289 2.8637 Frc consts -- 0.9647 1.2394 1.6939 IR Inten -- 5.6700 3.1937 0.6255 Atom AN X Y Z X Y Z X Y Z 1 1 0.06 -0.09 -0.05 0.06 -0.05 0.08 0.01 0.03 0.08 2 6 -0.05 0.04 0.04 -0.04 0.07 0.04 0.01 0.03 0.02 3 1 0.08 0.00 0.01 0.08 -0.07 -0.04 0.00 -0.02 -0.01 4 1 0.04 0.18 0.23 0.03 0.17 0.31 0.00 0.01 0.06 5 6 -0.03 -0.04 -0.03 -0.01 -0.08 -0.02 -0.01 -0.04 -0.01 6 1 -0.03 -0.10 -0.06 0.06 -0.28 -0.14 0.07 -0.13 -0.06 7 6 0.13 0.00 0.04 0.07 -0.01 0.08 -0.08 -0.05 0.04 8 1 0.37 0.06 -0.06 0.21 0.00 0.03 -0.07 -0.08 0.07 9 6 0.03 -0.06 0.04 0.01 -0.03 -0.08 -0.03 0.02 0.09 10 1 0.18 -0.07 -0.06 0.07 -0.02 0.05 -0.19 0.02 -0.02 11 6 -0.11 -0.01 -0.09 -0.06 -0.01 0.11 0.07 0.00 -0.12 12 1 -0.07 0.21 0.21 -0.41 0.23 -0.17 0.46 -0.26 0.20 13 1 0.39 -0.18 0.13 -0.10 0.16 -0.22 0.14 -0.20 0.25 14 1 -0.41 0.39 0.12 0.46 -0.19 -0.13 -0.51 0.21 0.15 15 8 0.00 -0.01 -0.03 0.00 -0.02 -0.05 0.02 -0.01 -0.02 16 8 0.01 0.02 0.02 0.01 0.04 0.04 0.00 0.01 0.02 17 1 -0.03 0.01 0.02 -0.02 0.00 0.00 0.00 0.00 -0.01 18 8 -0.06 -0.04 -0.05 0.04 0.12 -0.06 0.13 0.20 -0.03 19 8 0.03 0.04 0.02 -0.07 -0.09 0.00 -0.12 -0.14 -0.02 20 1 0.01 0.02 0.02 0.08 0.05 -0.02 0.09 0.04 -0.05 25 26 27 A A A Frequencies -- 1032.3828 1075.2573 1096.4018 Red. masses -- 5.6025 3.0748 1.7885 Frc consts -- 3.5181 2.0946 1.2667 IR Inten -- 8.5314 6.2445 9.0203 Atom AN X Y Z X Y Z X Y Z 1 1 0.08 -0.39 -0.50 0.00 0.10 0.22 -0.14 0.21 -0.03 2 6 -0.13 -0.08 -0.03 0.01 0.07 0.06 0.08 -0.04 0.08 3 1 0.19 0.05 0.02 -0.03 -0.02 0.02 -0.17 0.33 0.30 4 1 0.10 0.27 0.16 -0.04 0.00 0.13 -0.01 -0.17 -0.41 5 6 -0.04 0.04 0.02 -0.06 -0.20 -0.03 -0.09 0.03 -0.13 6 1 0.00 0.17 0.09 0.04 -0.44 -0.18 -0.18 0.30 0.02 7 6 0.10 -0.08 0.06 -0.15 0.04 -0.07 0.00 -0.03 0.14 8 1 0.14 -0.05 0.02 0.04 0.00 -0.06 0.50 -0.11 0.11 9 6 0.03 -0.05 -0.01 -0.08 0.17 0.00 -0.05 0.03 -0.03 10 1 -0.08 -0.05 0.04 0.20 0.18 -0.06 -0.08 0.03 0.03 11 6 -0.04 0.04 0.01 0.06 -0.15 0.00 0.03 -0.04 0.01 12 1 -0.01 -0.03 -0.02 -0.12 0.18 0.06 -0.02 0.01 -0.01 13 1 -0.16 0.05 0.01 0.52 -0.15 -0.10 0.11 -0.03 -0.04 14 1 -0.04 -0.03 0.00 0.23 0.11 -0.01 0.09 -0.01 -0.01 15 8 0.09 0.27 0.27 0.10 0.11 0.04 0.02 0.00 0.01 16 8 -0.04 -0.21 -0.25 -0.01 -0.05 -0.06 0.00 0.00 0.00 17 1 0.10 0.03 0.11 0.05 0.04 0.07 -0.04 0.00 0.02 18 8 0.02 0.07 -0.05 -0.01 -0.04 0.05 0.00 0.00 -0.06 19 8 -0.04 -0.04 0.00 0.02 0.02 0.00 0.00 0.00 0.00 20 1 0.06 0.04 -0.02 -0.06 -0.04 0.01 0.03 0.03 0.01 28 29 30 A A A Frequencies -- 1158.2485 1170.4796 1207.6512 Red. masses -- 2.5375 1.9124 2.2920 Frc consts -- 2.0057 1.5437 1.9694 IR Inten -- 10.0382 0.9729 15.1340 Atom AN X Y Z X Y Z X Y Z 1 1 0.07 -0.19 -0.15 -0.02 0.01 -0.06 -0.02 -0.14 -0.31 2 6 -0.06 -0.02 -0.07 0.00 -0.01 0.03 -0.08 -0.05 0.12 3 1 0.14 -0.13 -0.15 -0.02 0.08 0.08 0.19 0.37 0.33 4 1 0.05 0.15 0.13 0.00 -0.01 -0.07 0.15 0.30 -0.03 5 6 0.10 0.15 0.05 0.00 0.03 -0.05 0.18 0.00 -0.18 6 1 0.22 0.37 0.18 0.12 0.04 -0.05 0.31 -0.28 -0.35 7 6 0.03 -0.15 0.01 -0.13 -0.14 0.03 -0.02 0.08 -0.01 8 1 0.08 -0.12 -0.01 -0.36 -0.26 0.18 -0.21 0.10 -0.01 9 6 -0.08 0.18 0.00 0.17 0.06 0.01 -0.04 0.00 0.01 10 1 -0.15 0.19 0.01 0.77 0.05 -0.11 -0.11 0.00 0.01 11 6 0.02 -0.15 0.01 -0.09 0.04 0.00 0.03 -0.01 0.00 12 1 -0.15 0.17 0.07 -0.11 0.13 0.04 0.04 -0.03 -0.01 13 1 0.48 -0.14 -0.12 -0.04 0.04 -0.01 0.00 -0.01 0.01 14 1 0.23 0.14 -0.01 -0.03 0.10 0.00 0.00 -0.02 0.00 15 8 -0.06 -0.06 0.01 0.00 -0.01 0.01 -0.10 -0.03 0.06 16 8 0.00 0.01 0.02 0.00 0.00 0.00 0.02 0.01 0.01 17 1 -0.02 -0.05 -0.08 0.02 -0.02 -0.05 -0.01 -0.05 -0.09 18 8 0.00 0.02 -0.01 0.01 0.01 -0.02 0.00 -0.01 0.02 19 8 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 20 1 0.03 0.03 -0.01 0.00 0.00 -0.01 -0.02 -0.01 0.00 31 32 33 A A A Frequencies -- 1284.1131 1341.4670 1358.9629 Red. masses -- 1.2926 1.2982 1.3046 Frc consts -- 1.2558 1.3764 1.4196 IR Inten -- 1.0575 7.4966 9.3118 Atom AN X Y Z X Y Z X Y Z 1 1 0.06 -0.07 0.00 -0.05 0.05 -0.08 -0.05 0.13 0.19 2 6 -0.02 0.03 -0.01 0.02 -0.03 0.02 0.02 0.01 -0.03 3 1 0.05 -0.08 -0.08 -0.07 0.03 0.05 -0.08 0.10 0.03 4 1 -0.03 0.02 0.08 0.01 -0.04 -0.11 0.03 0.03 0.18 5 6 0.04 -0.01 0.00 -0.05 0.07 0.01 -0.08 -0.08 -0.07 6 1 0.39 0.20 0.11 0.01 -0.27 -0.18 0.65 0.43 0.19 7 6 -0.11 0.01 -0.02 0.00 -0.11 0.01 0.02 0.01 0.00 8 1 0.69 0.08 -0.20 -0.01 0.65 -0.63 -0.24 0.19 -0.11 9 6 -0.05 -0.04 -0.01 0.02 0.01 -0.01 0.06 0.00 0.00 10 1 0.39 -0.05 -0.04 0.01 0.01 0.00 -0.29 0.00 0.03 11 6 0.03 0.05 0.00 -0.02 0.00 0.00 -0.01 -0.02 0.00 12 1 0.10 -0.11 -0.06 0.00 -0.01 0.01 -0.08 0.09 0.02 13 1 -0.08 0.02 0.06 0.04 0.00 -0.01 -0.05 0.01 -0.04 14 1 -0.04 -0.13 -0.01 0.03 0.00 -0.01 -0.03 0.10 0.03 15 8 -0.02 -0.02 0.02 0.02 0.00 -0.01 -0.01 -0.01 0.03 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 17 1 -0.03 -0.03 -0.03 -0.02 0.00 0.01 0.00 -0.03 -0.04 18 8 0.01 0.00 0.02 0.01 0.01 0.05 0.00 0.00 0.01 19 8 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 20 1 -0.02 -0.02 0.00 0.05 0.05 0.01 -0.01 -0.01 0.00 34 35 36 A A A Frequencies -- 1385.9917 1392.9341 1405.3688 Red. masses -- 1.2817 1.1806 1.2667 Frc consts -- 1.4507 1.3496 1.4740 IR Inten -- 8.9528 32.2767 6.8085 Atom AN X Y Z X Y Z X Y Z 1 1 -0.03 0.01 -0.22 0.01 -0.01 0.13 -0.05 0.07 0.05 2 6 0.02 -0.01 0.03 -0.02 0.00 -0.02 0.01 -0.01 -0.01 3 1 -0.09 -0.14 -0.04 0.07 0.10 0.03 -0.07 0.06 0.04 4 1 -0.02 -0.08 -0.19 0.02 0.06 0.11 0.03 0.02 0.07 5 6 -0.08 0.09 0.06 0.05 -0.03 -0.02 -0.04 0.00 0.00 6 1 0.54 -0.37 -0.22 -0.30 0.14 0.09 0.17 0.01 -0.01 7 6 0.01 0.02 -0.04 -0.03 -0.02 0.04 0.08 0.00 0.00 8 1 0.15 -0.24 0.17 0.00 0.15 -0.11 -0.18 -0.01 0.05 9 6 0.02 0.00 0.00 0.02 0.00 -0.01 -0.07 0.00 0.01 10 1 -0.14 0.00 0.01 -0.04 0.00 0.01 0.22 -0.01 -0.02 11 6 0.01 -0.02 0.00 0.00 0.00 0.00 -0.08 0.07 -0.01 12 1 -0.06 0.07 -0.01 -0.03 0.04 0.00 0.32 -0.31 0.17 13 1 -0.06 0.01 -0.03 -0.03 0.00 0.00 0.41 -0.14 0.24 14 1 -0.05 0.06 0.03 -0.02 0.02 0.01 0.40 -0.34 -0.25 15 8 0.01 -0.02 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 16 8 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 17 1 0.00 0.05 0.09 0.03 0.10 0.14 0.02 0.03 0.05 18 8 -0.01 0.03 -0.01 -0.01 0.05 0.00 -0.01 0.01 -0.01 19 8 0.03 -0.01 0.00 0.05 -0.01 0.00 0.01 0.00 0.00 20 1 -0.34 -0.33 -0.03 -0.62 -0.61 -0.05 -0.11 -0.12 -0.01 37 38 39 A A A Frequencies -- 1424.5808 1431.6887 1447.4422 Red. masses -- 1.3504 1.7713 1.1202 Frc consts -- 1.6147 2.1392 1.3827 IR Inten -- 28.1214 11.9698 61.8505 Atom AN X Y Z X Y Z X Y Z 1 1 -0.22 0.24 0.40 -0.03 0.02 0.14 -0.06 0.07 0.00 2 6 0.00 -0.11 -0.10 -0.02 -0.03 -0.02 0.01 -0.02 -0.01 3 1 -0.04 0.47 0.23 0.13 0.11 0.04 -0.07 0.02 0.02 4 1 0.21 0.24 0.38 0.07 0.10 0.03 0.04 0.05 0.06 5 6 -0.01 0.06 0.05 0.03 0.02 0.03 -0.01 0.01 0.02 6 1 0.05 -0.21 -0.10 -0.08 -0.12 -0.04 -0.05 -0.05 -0.01 7 6 0.01 0.00 -0.02 -0.14 0.02 -0.02 0.01 0.00 0.00 8 1 0.11 -0.11 0.06 0.37 -0.11 0.03 0.02 -0.02 0.01 9 6 -0.03 0.00 0.00 0.18 -0.01 -0.02 0.00 0.00 0.00 10 1 0.16 0.00 -0.03 -0.61 0.00 0.06 0.00 0.00 0.00 11 6 0.04 -0.01 0.01 -0.11 0.01 -0.01 0.00 0.00 0.00 12 1 -0.07 0.04 -0.11 0.15 -0.03 0.31 -0.01 0.01 -0.01 13 1 -0.08 0.03 -0.04 0.15 -0.07 0.10 0.00 -0.01 0.02 14 1 -0.14 0.01 0.07 0.36 0.02 -0.16 -0.01 -0.03 0.00 15 8 0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 0.06 0.00 16 8 -0.01 0.00 -0.01 0.00 0.00 0.00 0.02 -0.02 0.05 17 1 0.02 0.08 0.11 -0.02 -0.01 -0.01 -0.18 -0.54 -0.77 18 8 0.00 -0.01 0.00 0.01 -0.02 0.01 0.00 0.01 0.00 19 8 0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 20 1 0.06 0.06 0.01 0.09 0.09 0.01 -0.14 -0.13 -0.03 40 41 42 A A A Frequencies -- 1478.0385 1489.3214 1492.4100 Red. masses -- 1.0790 1.0601 1.0511 Frc consts -- 1.3888 1.3853 1.3793 IR Inten -- 7.6517 4.5619 8.0703 Atom AN X Y Z X Y Z X Y Z 1 1 0.01 -0.01 0.00 0.04 -0.04 0.00 -0.39 0.45 -0.33 2 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 -0.02 0.03 3 1 0.00 0.01 0.00 -0.05 0.06 0.03 -0.27 -0.36 -0.16 4 1 -0.01 -0.01 0.00 -0.04 -0.06 0.06 0.30 0.43 0.04 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.03 0.00 6 1 0.00 0.00 0.00 0.01 -0.01 -0.01 -0.08 0.07 0.07 7 6 0.01 -0.01 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 8 1 -0.01 0.01 -0.01 0.01 0.01 -0.01 0.02 0.01 0.00 9 6 -0.03 0.01 -0.01 -0.05 -0.02 0.00 0.00 0.00 0.00 10 1 0.05 0.01 0.00 0.16 -0.03 -0.03 0.02 0.00 -0.01 11 6 0.05 -0.02 -0.06 -0.01 -0.04 -0.01 0.00 0.00 0.00 12 1 -0.07 0.53 0.38 0.32 -0.07 0.42 0.03 0.00 0.05 13 1 -0.41 -0.24 0.51 -0.34 0.18 -0.30 -0.04 0.01 -0.02 14 1 0.12 -0.22 -0.11 0.35 0.55 -0.02 0.03 0.05 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 0.01 0.01 0.00 -0.01 -0.02 0.02 0.05 0.07 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 0.02 0.02 0.00 -0.02 -0.02 0.00 0.01 0.01 0.00 43 44 45 A A A Frequencies -- 1509.0680 3008.4563 3012.9660 Red. masses -- 1.0603 1.0467 1.0790 Frc consts -- 1.4227 5.5813 5.7713 IR Inten -- 2.5110 13.7975 16.4250 Atom AN X Y Z X Y Z X Y Z 1 1 -0.10 0.13 0.36 0.00 0.00 0.00 -0.02 -0.01 0.00 2 6 -0.04 -0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.63 -0.13 -0.11 0.00 0.00 0.00 0.00 -0.02 0.02 4 1 0.16 0.28 -0.53 0.00 0.00 0.00 0.02 -0.01 0.00 5 6 -0.04 -0.01 0.01 0.00 0.00 0.01 0.00 -0.02 0.04 6 1 0.06 0.02 0.02 0.00 0.06 -0.10 -0.01 0.29 -0.52 7 6 0.02 0.00 0.00 0.00 -0.01 -0.01 -0.01 -0.04 -0.05 8 1 -0.04 0.02 -0.01 0.02 0.12 0.14 0.09 0.50 0.58 9 6 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.08 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.02 0.00 11 6 0.00 0.00 0.00 -0.03 0.03 -0.03 0.01 -0.01 0.01 12 1 0.03 -0.01 0.03 0.20 0.16 -0.15 -0.05 -0.04 0.04 13 1 -0.04 0.02 -0.03 -0.06 -0.35 -0.20 0.01 0.08 0.05 14 1 0.02 0.05 0.00 0.27 -0.15 0.77 -0.06 0.04 -0.18 15 8 0.01 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 -0.03 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 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 3023.0958 3064.6642 3071.1572 Red. masses -- 1.0835 1.0895 1.0351 Frc consts -- 5.8344 6.0289 5.7520 IR Inten -- 33.2848 17.2146 13.3072 Atom AN X Y Z X Y Z X Y Z 1 1 0.03 0.02 0.00 -0.01 -0.01 0.00 0.44 0.34 -0.05 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.04 3 1 0.00 0.02 -0.02 0.00 0.01 -0.01 0.04 -0.30 0.51 4 1 -0.03 0.01 0.00 0.01 0.00 0.00 -0.48 0.31 -0.01 5 6 0.00 0.03 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.02 -0.39 0.69 0.00 0.00 0.00 0.00 0.01 -0.02 7 6 0.00 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.07 0.39 0.46 0.00 0.00 0.00 0.00 -0.01 -0.01 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 11 6 0.00 0.00 0.00 0.00 -0.04 -0.08 0.00 0.00 0.00 12 1 -0.01 0.00 0.00 -0.24 -0.18 0.14 0.00 0.00 0.00 13 1 0.00 0.01 0.00 0.10 0.72 0.36 0.00 0.01 0.01 14 1 -0.01 0.00 -0.02 0.16 -0.11 0.44 0.00 0.00 0.01 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 3120.0861 3150.8653 3153.7165 Red. masses -- 1.0993 1.1022 1.1032 Frc consts -- 6.3055 6.4472 6.4645 IR Inten -- 18.6217 15.9447 10.5160 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 0.52 0.43 -0.06 -0.37 -0.28 0.03 2 6 0.00 0.00 0.00 -0.09 0.00 0.00 0.00 0.07 -0.06 3 1 0.00 0.00 0.00 -0.01 -0.03 0.05 0.05 -0.39 0.69 4 1 0.00 0.00 0.00 0.60 -0.40 0.01 0.32 -0.19 -0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.06 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 -0.08 0.00 0.00 -0.05 0.00 0.00 0.04 0.00 11 6 -0.05 -0.07 0.03 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.64 0.46 -0.43 -0.01 -0.01 0.00 0.00 0.00 0.00 13 1 0.04 0.36 0.20 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.05 0.00 -0.10 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 -- 3211.2151 3751.8209 3833.1147 Red. masses -- 1.0887 1.0678 1.0683 Frc consts -- 6.6142 8.8556 9.2484 IR Inten -- 11.1759 66.3363 39.4049 Atom AN X Y Z X Y Z X Y Z 1 1 0.05 0.04 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.00 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.01 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 0.01 -0.01 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 0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.01 0.99 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.05 0.03 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.04 0.02 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 -0.01 0.00 0.00 0.00 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 0.02 -0.05 0.03 0.00 0.00 0.00 17 1 0.00 0.00 0.00 -0.31 0.83 -0.46 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 0.04 -0.05 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.67 0.74 0.05 ------------------- - 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 -- 866.786221502.819241857.60109 X 0.99966 -0.01343 -0.02255 Y 0.01445 0.99884 0.04590 Z 0.02191 -0.04621 0.99869 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09993 0.05763 0.04663 Rotational constants (GHZ): 2.08211 1.20090 0.97154 Zero-point vibrational energy 428949.0 (Joules/Mol) 102.52127 (Kcal/Mol) Warning -- explicit consideration of 17 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 81.23 107.85 131.38 186.67 226.47 (Kelvin) 262.35 285.97 340.57 368.78 434.61 437.49 505.00 608.42 628.24 719.86 743.07 828.74 960.84 1204.38 1325.01 1362.42 1394.88 1430.18 1441.60 1485.37 1547.05 1577.48 1666.46 1684.06 1737.54 1847.55 1930.07 1955.24 1994.13 2004.12 2022.01 2049.65 2059.88 2082.54 2126.57 2142.80 2147.24 2171.21 4328.49 4334.98 4349.56 4409.36 4418.70 4489.10 4533.39 4537.49 4620.22 5398.03 5514.99 Zero-point correction= 0.163378 (Hartree/Particle) Thermal correction to Energy= 0.175016 Thermal correction to Enthalpy= 0.175960 Thermal correction to Gibbs Free Energy= 0.125561 Sum of electronic and zero-point Energies= -497.672204 Sum of electronic and thermal Energies= -497.660566 Sum of electronic and thermal Enthalpies= -497.659622 Sum of electronic and thermal Free Energies= -497.710021 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 109.824 40.657 106.072 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.614 Rotational 0.889 2.981 29.272 Vibrational 108.046 34.695 34.809 Vibration 1 0.596 1.975 4.577 Vibration 2 0.599 1.966 4.019 Vibration 3 0.602 1.955 3.632 Vibration 4 0.612 1.924 2.950 Vibration 5 0.621 1.894 2.581 Vibration 6 0.630 1.864 2.304 Vibration 7 0.637 1.842 2.145 Vibration 8 0.656 1.785 1.828 Vibration 9 0.666 1.752 1.687 Vibration 10 0.694 1.670 1.405 Vibration 11 0.695 1.666 1.394 Vibration 12 0.728 1.573 1.162 Vibration 13 0.785 1.421 0.882 Vibration 14 0.797 1.390 0.837 Vibration 15 0.856 1.249 0.657 Vibration 16 0.871 1.214 0.618 Vibration 17 0.932 1.083 0.493 Q Log10(Q) Ln(Q) Total Bot 0.176168D-57 -57.754074 -132.983670 Total V=0 0.247998D+18 17.394449 40.052199 Vib (Bot) 0.256384D-71 -71.591109 -164.844620 Vib (Bot) 1 0.365907D+01 0.563370 1.297208 Vib (Bot) 2 0.274951D+01 0.439255 1.011422 Vib (Bot) 3 0.225104D+01 0.352384 0.811394 Vib (Bot) 4 0.157142D+01 0.196291 0.451978 Vib (Bot) 5 0.128540D+01 0.109037 0.251068 Vib (Bot) 6 0.110060D+01 0.041629 0.095855 Vib (Bot) 7 0.100366D+01 0.001587 0.003653 Vib (Bot) 8 0.829609D+00 -0.081127 -0.186801 Vib (Bot) 9 0.759147D+00 -0.119674 -0.275560 Vib (Bot) 10 0.628845D+00 -0.201456 -0.463870 Vib (Bot) 11 0.624002D+00 -0.204814 -0.471602 Vib (Bot) 12 0.525311D+00 -0.279584 -0.643766 Vib (Bot) 13 0.414318D+00 -0.382666 -0.881122 Vib (Bot) 14 0.396955D+00 -0.401258 -0.923931 Vib (Bot) 15 0.328397D+00 -0.483600 -1.113531 Vib (Bot) 16 0.313554D+00 -0.503687 -1.159783 Vib (Bot) 17 0.265607D+00 -0.575761 -1.325738 Vib (V=0) 0.360922D+04 3.557414 8.191248 Vib (V=0) 1 0.419307D+01 0.622532 1.433433 Vib (V=0) 2 0.329460D+01 0.517803 1.192285 Vib (V=0) 3 0.280591D+01 0.448073 1.031726 Vib (V=0) 4 0.214905D+01 0.332246 0.765024 Vib (V=0) 5 0.187922D+01 0.273977 0.630856 Vib (V=0) 6 0.170885D+01 0.232704 0.535821 Vib (V=0) 7 0.162131D+01 0.209866 0.483234 Vib (V=0) 8 0.146863D+01 0.166913 0.384332 Vib (V=0) 9 0.140901D+01 0.148915 0.342889 Vib (V=0) 10 0.130340D+01 0.115077 0.264974 Vib (V=0) 11 0.129961D+01 0.113813 0.262065 Vib (V=0) 12 0.122522D+01 0.088216 0.203124 Vib (V=0) 13 0.114935D+01 0.060453 0.139199 Vib (V=0) 14 0.113841D+01 0.056301 0.129637 Vib (V=0) 15 0.109820D+01 0.040682 0.093674 Vib (V=0) 16 0.109018D+01 0.037500 0.086346 Vib (V=0) 17 0.106617D+01 0.027826 0.064072 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.616983D+08 7.790273 17.937766 Rotational 0.556842D+06 5.745732 13.230037 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000007643 -0.000001309 -0.000005090 2 6 0.000003773 0.000000449 0.000013214 3 1 -0.000001122 0.000003921 -0.000005307 4 1 0.000002931 -0.000003310 -0.000001244 5 6 -0.000003223 -0.000018075 -0.000006353 6 1 -0.000004544 -0.000003408 0.000006767 7 6 0.000016415 0.000064862 -0.000074509 8 1 -0.000001893 -0.000004376 0.000012082 9 6 -0.000028085 0.000005107 0.000014322 10 1 0.000001147 -0.000006776 -0.000002006 11 6 0.000019279 -0.000012250 0.000003598 12 1 -0.000004886 -0.000003101 0.000003230 13 1 -0.000000462 0.000007499 0.000003502 14 1 -0.000005325 0.000003842 -0.000005940 15 8 0.000005613 0.000018949 0.000014095 16 8 0.000017436 -0.000020995 -0.000001849 17 1 -0.000000202 0.000012902 -0.000015766 18 8 -0.000019566 -0.000031968 0.000038127 19 8 0.000029830 -0.000018221 0.000008057 20 1 -0.000019472 0.000006259 0.000001070 ------------------------------------------------------------------- Cartesian Forces: Max 0.000074509 RMS 0.000017845 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000063741 RMS 0.000012001 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 --- 0.00036 0.00102 0.00164 0.00538 0.00629 Eigenvalues --- 0.00807 0.01249 0.01724 0.03383 0.04201 Eigenvalues --- 0.04317 0.04511 0.04538 0.05524 0.05551 Eigenvalues --- 0.05645 0.06515 0.06771 0.07476 0.11196 Eigenvalues --- 0.12012 0.12413 0.13425 0.13632 0.14128 Eigenvalues --- 0.14710 0.16038 0.17106 0.18402 0.19289 Eigenvalues --- 0.19589 0.20732 0.21677 0.26247 0.28171 Eigenvalues --- 0.29466 0.30879 0.31557 0.32085 0.32689 Eigenvalues --- 0.33033 0.33570 0.33898 0.34540 0.34589 Eigenvalues --- 0.34773 0.35113 0.35480 0.36510 0.36779 Eigenvalues --- 0.46087 0.47576 0.50742 0.52695 Angle between quadratic step and forces= 78.43 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00050513 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05648 -0.00001 0.00000 -0.00001 -0.00001 2.05646 R2 2.05697 -0.00001 0.00000 -0.00002 -0.00002 2.05694 R3 2.05648 0.00000 0.00000 -0.00001 -0.00001 2.05647 R4 2.86698 0.00000 0.00000 0.00002 0.00002 2.86700 R5 2.07246 -0.00001 0.00000 -0.00002 -0.00002 2.07244 R6 2.89690 -0.00002 0.00000 -0.00008 -0.00008 2.89682 R7 2.67992 -0.00002 0.00000 -0.00005 -0.00005 2.67987 R8 2.07150 -0.00001 0.00000 -0.00004 -0.00004 2.07146 R9 2.80139 -0.00002 0.00000 -0.00014 -0.00014 2.80126 R10 2.72098 0.00006 0.00000 0.00034 0.00034 2.72133 R11 2.04175 -0.00001 0.00000 -0.00002 -0.00002 2.04173 R12 2.80110 0.00001 0.00000 0.00005 0.00005 2.80115 R13 2.05885 -0.00001 0.00000 -0.00001 -0.00001 2.05884 R14 2.06549 -0.00001 0.00000 -0.00003 -0.00003 2.06546 R15 2.07120 -0.00001 0.00000 -0.00003 -0.00003 2.07116 R16 2.68397 0.00001 0.00000 0.00005 0.00005 2.68402 R17 1.82726 -0.00002 0.00000 -0.00003 -0.00003 1.82723 R18 2.70158 0.00000 0.00000 -0.00005 -0.00005 2.70153 R19 1.81832 -0.00002 0.00000 -0.00003 -0.00003 1.81829 A1 1.89832 0.00000 0.00000 0.00007 0.00007 1.89838 A2 1.89107 0.00000 0.00000 -0.00005 -0.00005 1.89101 A3 1.93468 -0.00001 0.00000 -0.00006 -0.00006 1.93462 A4 1.90096 0.00000 0.00000 0.00001 0.00001 1.90097 A5 1.92407 0.00000 0.00000 0.00008 0.00008 1.92415 A6 1.91409 0.00000 0.00000 -0.00005 -0.00005 1.91405 A7 1.93245 0.00000 0.00000 -0.00005 -0.00005 1.93241 A8 1.98708 0.00000 0.00000 -0.00001 -0.00001 1.98707 A9 1.81208 0.00001 0.00000 0.00010 0.00010 1.81218 A10 1.86633 0.00001 0.00000 0.00009 0.00009 1.86642 A11 1.90304 0.00000 0.00000 -0.00004 -0.00004 1.90300 A12 1.96262 -0.00002 0.00000 -0.00009 -0.00009 1.96253 A13 1.89564 0.00000 0.00000 0.00008 0.00008 1.89572 A14 1.97641 0.00001 0.00000 0.00018 0.00018 1.97659 A15 1.95566 -0.00001 0.00000 -0.00019 -0.00019 1.95547 A16 1.90465 0.00000 0.00000 0.00012 0.00012 1.90477 A17 1.85902 0.00000 0.00000 -0.00018 -0.00018 1.85884 A18 1.86842 0.00000 0.00000 -0.00003 -0.00003 1.86839 A19 2.08495 0.00001 0.00000 0.00007 0.00007 2.08502 A20 2.10882 -0.00001 0.00000 -0.00005 -0.00005 2.10877 A21 2.08891 0.00000 0.00000 -0.00001 -0.00001 2.08890 A22 1.94651 0.00000 0.00000 0.00001 0.00001 1.94652 A23 1.94227 0.00000 0.00000 -0.00003 -0.00003 1.94224 A24 1.94625 0.00000 0.00000 -0.00003 -0.00003 1.94622 A25 1.89466 0.00000 0.00000 0.00001 0.00001 1.89467 A26 1.87260 0.00000 0.00000 0.00000 0.00000 1.87260 A27 1.85771 0.00000 0.00000 0.00005 0.00005 1.85776 A28 1.91579 -0.00005 0.00000 -0.00014 -0.00014 1.91565 A29 1.75032 0.00001 0.00000 0.00004 0.00004 1.75036 A30 1.90180 0.00003 0.00000 0.00009 0.00009 1.90188 A31 1.76246 0.00002 0.00000 0.00012 0.00012 1.76257 D1 -0.98088 0.00000 0.00000 0.00088 0.00088 -0.98000 D2 1.12247 0.00001 0.00000 0.00095 0.00095 1.12342 D3 -3.02093 0.00000 0.00000 0.00090 0.00090 -3.02003 D4 -3.08375 0.00000 0.00000 0.00078 0.00078 -3.08297 D5 -0.98040 0.00001 0.00000 0.00085 0.00085 -0.97955 D6 1.15939 0.00000 0.00000 0.00080 0.00080 1.16018 D7 1.10647 0.00000 0.00000 0.00075 0.00075 1.10722 D8 -3.07337 0.00000 0.00000 0.00082 0.00082 -3.07255 D9 -0.93357 0.00000 0.00000 0.00076 0.00076 -0.93281 D10 3.08805 0.00000 0.00000 0.00006 0.00006 3.08811 D11 -1.07641 0.00000 0.00000 0.00038 0.00038 -1.07602 D12 1.03923 0.00000 0.00000 0.00034 0.00034 1.03956 D13 -1.05509 0.00000 0.00000 0.00005 0.00005 -1.05503 D14 1.06364 0.00000 0.00000 0.00038 0.00038 1.06402 D15 -3.10391 0.00000 0.00000 0.00033 0.00033 -3.10358 D16 1.03320 -0.00001 0.00000 0.00000 0.00000 1.03320 D17 -3.13125 0.00000 0.00000 0.00033 0.00033 -3.13092 D18 -1.01562 0.00000 0.00000 0.00028 0.00028 -1.01534 D19 3.12061 0.00000 0.00000 -0.00014 -0.00014 3.12047 D20 1.06011 0.00000 0.00000 -0.00012 -0.00012 1.05999 D21 -1.00671 0.00000 0.00000 -0.00014 -0.00014 -1.00685 D22 0.02513 -0.00001 0.00000 -0.00007 -0.00007 0.02506 D23 3.13286 0.00000 0.00000 0.00008 0.00008 3.13294 D24 2.13878 0.00000 0.00000 0.00023 0.00023 2.13902 D25 -1.03667 0.00000 0.00000 0.00039 0.00039 -1.03628 D26 -2.13896 0.00000 0.00000 0.00007 0.00007 -2.13889 D27 0.96877 0.00000 0.00000 0.00022 0.00022 0.96899 D28 1.44291 0.00000 0.00000 0.00042 0.00042 1.44333 D29 -0.62769 0.00000 0.00000 0.00053 0.00053 -0.62716 D30 -2.66352 0.00001 0.00000 0.00050 0.00050 -2.66302 D31 2.72202 0.00000 0.00000 -0.00086 -0.00086 2.72116 D32 0.60344 0.00000 0.00000 -0.00086 -0.00086 0.60258 D33 -1.46800 0.00000 0.00000 -0.00087 -0.00087 -1.46888 D34 -0.45351 0.00000 0.00000 -0.00070 -0.00070 -0.45421 D35 -2.57209 0.00000 0.00000 -0.00070 -0.00070 -2.57279 D36 1.63965 0.00000 0.00000 -0.00072 -0.00072 1.63893 D37 1.69971 -0.00001 0.00000 -0.00010 -0.00010 1.69961 D38 1.95375 0.00000 0.00000 -0.00017 -0.00017 1.95359 Item Value Threshold Converged? 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File lengths (MBytes): RWF= 1054 Int= 0 D2E= 0 Chk= 44 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 24 17:49:35 2017.