Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/8168357/Gau-61324.inp" -scrdir="/scratch/8168357/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 61336. 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-p213.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 0.0699 -2.53257 -0.98891 6 -0.77078 -1.83229 -1.01637 1 -0.71349 -1.26667 -1.95059 1 -1.69893 -2.4122 -1.00422 6 -0.71779 -0.8964 0.18928 1 -0.77841 -1.4653 1.1271 6 0.51814 0.02212 0.23461 1 0.38588 0.76139 1.03563 6 1.80783 -0.70364 0.41484 1 1.85465 -1.77247 0.221 6 3.07948 0.04118 0.64356 1 3.55306 0.33066 -0.30946 1 3.8085 -0.56757 1.19244 1 2.90768 0.97118 1.19972 8 -1.92363 -0.10676 0.06961 8 -2.1171 0.61795 1.32318 1 -2.96607 0.23384 1.60878 8 0.62129 0.78392 -1.00293 8 -0.18475 1.99327 -0.88768 1 -1.09058 1.62692 -0.94449 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) 1.0936 estimate D2E/DX2 ! ! R3 R(2,4) 1.0945 estimate D2E/DX2 ! ! R4 R(2,5) 1.5272 estimate D2E/DX2 ! ! R5 R(5,6) 1.0986 estimate D2E/DX2 ! ! R6 R(5,7) 1.5405 estimate D2E/DX2 ! ! R7 R(5,15) 1.4463 estimate D2E/DX2 ! ! R8 R(7,8) 1.098 estimate D2E/DX2 ! ! R9 R(7,9) 1.4908 estimate D2E/DX2 ! ! R10 R(7,18) 1.4569 estimate D2E/DX2 ! ! R11 R(9,10) 1.0873 estimate D2E/DX2 ! ! R12 R(9,11) 1.4914 estimate D2E/DX2 ! ! R13 R(11,12) 1.1029 estimate D2E/DX2 ! ! R14 R(11,13) 1.097 estimate D2E/DX2 ! ! R15 R(11,14) 1.0972 estimate D2E/DX2 ! ! R16 R(15,16) 1.4608 estimate D2E/DX2 ! ! R17 R(16,17) 0.9746 estimate D2E/DX2 ! ! R18 R(18,19) 1.4579 estimate D2E/DX2 ! ! R19 R(19,20) 0.9788 estimate D2E/DX2 ! ! A1 A(1,2,3) 108.1871 estimate D2E/DX2 ! ! A2 A(1,2,4) 108.1846 estimate D2E/DX2 ! ! A3 A(1,2,5) 110.2207 estimate D2E/DX2 ! ! A4 A(3,2,4) 109.1445 estimate D2E/DX2 ! ! A5 A(3,2,5) 110.8319 estimate D2E/DX2 ! ! A6 A(4,2,5) 110.2039 estimate D2E/DX2 ! ! A7 A(2,5,6) 110.7735 estimate D2E/DX2 ! ! A8 A(2,5,7) 114.6105 estimate D2E/DX2 ! ! A9 A(2,5,15) 103.9056 estimate D2E/DX2 ! ! A10 A(6,5,7) 109.1426 estimate D2E/DX2 ! ! A11 A(6,5,15) 107.9001 estimate D2E/DX2 ! ! A12 A(7,5,15) 110.23 estimate D2E/DX2 ! ! A13 A(5,7,8) 109.0418 estimate D2E/DX2 ! ! A14 A(5,7,9) 114.038 estimate D2E/DX2 ! ! A15 A(5,7,18) 110.0952 estimate D2E/DX2 ! ! A16 A(8,7,9) 110.107 estimate D2E/DX2 ! ! A17 A(8,7,18) 106.0309 estimate D2E/DX2 ! ! A18 A(9,7,18) 107.2173 estimate D2E/DX2 ! ! A19 A(7,9,10) 119.6209 estimate D2E/DX2 ! ! A20 A(7,9,11) 120.8681 estimate D2E/DX2 ! ! A21 A(10,9,11) 118.7882 estimate D2E/DX2 ! ! A22 A(9,11,12) 111.3892 estimate D2E/DX2 ! ! A23 A(9,11,13) 111.4857 estimate D2E/DX2 ! ! A24 A(9,11,14) 111.5649 estimate D2E/DX2 ! ! A25 A(12,11,13) 107.0179 estimate D2E/DX2 ! ! A26 A(12,11,14) 106.4265 estimate D2E/DX2 ! ! A27 A(13,11,14) 108.7127 estimate D2E/DX2 ! ! A28 A(5,15,16) 108.0749 estimate D2E/DX2 ! ! A29 A(15,16,17) 99.8645 estimate D2E/DX2 ! ! A30 A(7,18,19) 109.1142 estimate D2E/DX2 ! ! A31 A(18,19,20) 101.3384 estimate D2E/DX2 ! ! D1 D(1,2,5,6) -60.4299 estimate D2E/DX2 ! ! D2 D(1,2,5,7) 63.5929 estimate D2E/DX2 ! ! D3 D(1,2,5,15) -176.0606 estimate D2E/DX2 ! ! D4 D(3,2,5,6) 179.8318 estimate D2E/DX2 ! ! D5 D(3,2,5,7) -56.1454 estimate D2E/DX2 ! ! D6 D(3,2,5,15) 64.201 estimate D2E/DX2 ! ! D7 D(4,2,5,6) 58.9063 estimate D2E/DX2 ! ! D8 D(4,2,5,7) -177.071 estimate D2E/DX2 ! ! D9 D(4,2,5,15) -56.7245 estimate D2E/DX2 ! ! D10 D(2,5,7,8) 170.8478 estimate D2E/DX2 ! ! D11 D(2,5,7,9) -65.6374 estimate D2E/DX2 ! ! D12 D(2,5,7,18) 54.9127 estimate D2E/DX2 ! ! D13 D(6,5,7,8) -64.2662 estimate D2E/DX2 ! ! D14 D(6,5,7,9) 59.2486 estimate D2E/DX2 ! ! D15 D(6,5,7,18) 179.7987 estimate D2E/DX2 ! ! D16 D(15,5,7,8) 54.0708 estimate D2E/DX2 ! ! D17 D(15,5,7,9) 177.5856 estimate D2E/DX2 ! ! D18 D(15,5,7,18) -61.8642 estimate D2E/DX2 ! ! D19 D(2,5,15,16) 167.9031 estimate D2E/DX2 ! ! D20 D(6,5,15,16) 50.2616 estimate D2E/DX2 ! ! D21 D(7,5,15,16) -68.8352 estimate D2E/DX2 ! ! D22 D(5,7,9,10) 17.265 estimate D2E/DX2 ! ! D23 D(5,7,9,11) -172.5932 estimate D2E/DX2 ! ! D24 D(8,7,9,10) 140.2015 estimate D2E/DX2 ! ! D25 D(8,7,9,11) -49.6566 estimate D2E/DX2 ! ! D26 D(18,7,9,10) -104.8806 estimate D2E/DX2 ! ! D27 D(18,7,9,11) 65.2613 estimate D2E/DX2 ! ! D28 D(5,7,18,19) 86.1774 estimate D2E/DX2 ! ! D29 D(8,7,18,19) -31.6354 estimate D2E/DX2 ! ! D30 D(9,7,18,19) -149.2488 estimate D2E/DX2 ! ! D31 D(7,9,11,12) -86.5649 estimate D2E/DX2 ! ! D32 D(7,9,11,13) 153.9653 estimate D2E/DX2 ! ! D33 D(7,9,11,14) 32.2095 estimate D2E/DX2 ! ! D34 D(10,9,11,12) 83.6576 estimate D2E/DX2 ! ! D35 D(10,9,11,13) -35.8123 estimate D2E/DX2 ! ! D36 D(10,9,11,14) -157.5681 estimate D2E/DX2 ! ! D37 D(5,15,16,17) -117.5832 estimate D2E/DX2 ! ! D38 D(7,18,19,20) -72.6465 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 0.069902 -2.532568 -0.988911 2 6 0 -0.770780 -1.832288 -1.016374 3 1 0 -0.713490 -1.266666 -1.950590 4 1 0 -1.698925 -2.412202 -1.004223 5 6 0 -0.717789 -0.896396 0.189283 6 1 0 -0.778408 -1.465300 1.127100 7 6 0 0.518139 0.022120 0.234609 8 1 0 0.385880 0.761393 1.035628 9 6 0 1.807832 -0.703635 0.414837 10 1 0 1.854649 -1.772471 0.220996 11 6 0 3.079483 0.041176 0.643561 12 1 0 3.553057 0.330658 -0.309459 13 1 0 3.808504 -0.567571 1.192444 14 1 0 2.907679 0.971184 1.199723 15 8 0 -1.923627 -0.106763 0.069614 16 8 0 -2.117104 0.617945 1.323184 17 1 0 -2.966068 0.233843 1.608784 18 8 0 0.621293 0.783916 -1.002930 19 8 0 -0.184750 1.993267 -0.887680 20 1 0 -1.090581 1.626915 -0.944493 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.094483 0.000000 3 H 1.772297 1.093604 0.000000 4 H 1.772984 1.094487 1.782960 0.000000 5 C 2.164638 1.527190 2.171676 2.164429 0.000000 6 H 2.517180 2.174677 3.084776 2.507292 1.098557 7 C 2.867812 2.581685 2.820102 3.517954 1.540534 8 H 3.879276 3.503677 3.773478 4.310349 2.163943 9 C 2.887197 3.157762 3.502758 4.150937 2.542989 10 H 2.286251 2.903023 3.401024 3.812913 2.717711 11 C 4.283305 4.592361 4.777731 5.618491 3.937599 12 H 4.559834 4.886065 4.842332 5.965676 4.471524 13 H 4.753595 5.239106 5.551200 6.209652 4.647772 14 H 5.011923 5.128509 5.295782 6.125804 4.201531 15 O 3.313482 2.342192 2.625077 2.553168 1.446335 16 O 4.478226 3.645513 4.029825 3.843630 2.353092 17 H 4.859852 3.997454 4.471552 3.928742 2.889149 18 O 3.362037 2.963540 2.623851 3.949504 2.457226 19 O 4.534124 3.872320 3.469367 4.659878 3.129558 20 H 4.318564 3.474698 3.086623 4.085109 2.791329 6 7 8 9 10 6 H 0.000000 7 C 2.165639 0.000000 8 H 2.514378 1.098020 0.000000 9 C 2.788564 1.490809 2.133925 0.000000 10 H 2.801494 2.237633 3.039963 1.087279 0.000000 11 C 4.169725 2.593856 2.815657 1.491360 2.228922 12 H 4.904157 3.098699 3.467824 2.154107 2.754836 13 H 4.674393 3.477310 3.674927 2.150785 2.492598 14 H 4.419159 2.746283 2.535825 2.151913 3.097486 15 O 2.067710 2.450725 2.649660 3.794631 4.131933 16 O 2.484042 2.912818 2.523528 4.239905 4.764843 17 H 2.811577 3.751384 3.441275 5.009441 5.402829 18 O 3.399289 1.456872 2.052229 2.372919 3.090999 19 O 4.046412 2.374659 2.354197 3.597251 4.423697 20 H 3.735069 2.560006 2.617240 3.959803 4.646350 11 12 13 14 15 11 C 0.000000 12 H 1.102869 0.000000 13 H 1.096958 1.768553 0.000000 14 H 1.097154 1.761935 1.783061 0.000000 15 O 5.038096 5.507186 5.859216 5.077463 0.000000 16 O 5.272482 5.907519 6.044450 5.038697 1.460847 17 H 6.125150 6.796177 6.834503 5.933962 1.889905 18 O 3.050458 3.046569 4.099329 3.180300 2.901771 19 O 4.100070 4.131563 5.179854 3.868465 2.889677 20 H 4.735601 4.862810 5.777829 4.584073 2.174401 16 17 18 19 20 16 O 0.000000 17 H 0.974598 0.000000 18 O 3.596828 4.471330 0.000000 19 O 3.242441 4.130815 1.457916 0.000000 20 H 2.685913 3.460827 1.909077 0.978760 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 -0.069902 2.532568 -0.988911 2 6 0 0.770780 1.832288 -1.016374 3 1 0 0.713490 1.266666 -1.950590 4 1 0 1.698925 2.412202 -1.004223 5 6 0 0.717789 0.896396 0.189283 6 1 0 0.778408 1.465300 1.127100 7 6 0 -0.518139 -0.022120 0.234609 8 1 0 -0.385880 -0.761393 1.035628 9 6 0 -1.807832 0.703635 0.414837 10 1 0 -1.854649 1.772471 0.220996 11 6 0 -3.079483 -0.041176 0.643561 12 1 0 -3.553057 -0.330658 -0.309459 13 1 0 -3.808504 0.567571 1.192444 14 1 0 -2.907679 -0.971184 1.199723 15 8 0 1.923627 0.106763 0.069614 16 8 0 2.117104 -0.617945 1.323184 17 1 0 2.966068 -0.233843 1.608784 18 8 0 -0.621293 -0.783916 -1.002930 19 8 0 0.184750 -1.993267 -0.887680 20 1 0 1.090581 -1.626915 -0.944493 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0124518 1.1177297 0.9712374 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 503.1219098667 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 503.1105352375 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.91D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.833820198 A.U. after 17 cycles NFock= 17 Conv=0.87D-08 -V/T= 2.0064 = 0.0000 = 0.0000 = 0.5000 = 0.7551 S= 0.5025 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7551, after 0.7500 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.33096 -19.32530 -19.30468 -19.29352 -10.35777 Alpha occ. eigenvalues -- -10.34619 -10.31181 -10.29076 -10.28621 -1.23509 Alpha occ. eigenvalues -- -1.20463 -1.03576 -1.00360 -0.88858 -0.85430 Alpha occ. eigenvalues -- -0.79088 -0.71458 -0.67272 -0.63448 -0.61738 Alpha occ. eigenvalues -- -0.58893 -0.57365 -0.54401 -0.52990 -0.52196 Alpha occ. eigenvalues -- -0.49914 -0.49496 -0.48757 -0.47426 -0.45927 Alpha occ. eigenvalues -- -0.45132 -0.43188 -0.41819 -0.39040 -0.36722 Alpha occ. eigenvalues -- -0.34819 -0.29175 Alpha virt. eigenvalues -- 0.02487 0.03165 0.03519 0.04205 0.05214 Alpha virt. eigenvalues -- 0.05556 0.05720 0.06088 0.06624 0.07524 Alpha virt. eigenvalues -- 0.07819 0.08416 0.09888 0.10317 0.11124 Alpha virt. eigenvalues -- 0.11491 0.11911 0.11981 0.12220 0.12615 Alpha virt. eigenvalues -- 0.13099 0.14051 0.14102 0.15000 0.15121 Alpha virt. eigenvalues -- 0.15484 0.15864 0.16064 0.16664 0.17271 Alpha virt. eigenvalues -- 0.17698 0.19034 0.20178 0.20238 0.21024 Alpha virt. eigenvalues -- 0.21435 0.22100 0.22264 0.22614 0.22693 Alpha virt. eigenvalues -- 0.23409 0.23957 0.24289 0.24986 0.25066 Alpha virt. eigenvalues -- 0.25665 0.26124 0.26596 0.27024 0.27078 Alpha virt. eigenvalues -- 0.27890 0.29219 0.29726 0.30144 0.30969 Alpha virt. eigenvalues -- 0.31377 0.32045 0.32455 0.32734 0.33055 Alpha virt. eigenvalues -- 0.33173 0.33861 0.34197 0.35045 0.35994 Alpha virt. eigenvalues -- 0.36677 0.36839 0.36934 0.37252 0.38055 Alpha virt. eigenvalues -- 0.38107 0.39001 0.39142 0.40092 0.40164 Alpha virt. eigenvalues -- 0.40924 0.41163 0.41871 0.42287 0.42409 Alpha virt. eigenvalues -- 0.43261 0.43471 0.43656 0.43974 0.44458 Alpha virt. eigenvalues -- 0.45046 0.46157 0.46708 0.46944 0.47110 Alpha virt. eigenvalues -- 0.47836 0.47937 0.48326 0.48485 0.49559 Alpha virt. eigenvalues -- 0.49717 0.50665 0.50842 0.51550 0.52443 Alpha virt. eigenvalues -- 0.52811 0.53539 0.54161 0.54341 0.54982 Alpha virt. eigenvalues -- 0.55301 0.56045 0.56321 0.56877 0.58104 Alpha virt. eigenvalues -- 0.58398 0.59543 0.59768 0.60843 0.60970 Alpha virt. eigenvalues -- 0.61722 0.62126 0.62965 0.64003 0.65509 Alpha virt. eigenvalues -- 0.65802 0.66808 0.67553 0.68092 0.68758 Alpha virt. eigenvalues -- 0.69898 0.71009 0.71643 0.73157 0.73509 Alpha virt. eigenvalues -- 0.75118 0.75350 0.75426 0.75815 0.76563 Alpha virt. eigenvalues -- 0.76608 0.77236 0.77771 0.78975 0.79618 Alpha virt. eigenvalues -- 0.79874 0.80091 0.80994 0.81580 0.82160 Alpha virt. eigenvalues -- 0.84145 0.84965 0.85199 0.85615 0.86149 Alpha virt. eigenvalues -- 0.86559 0.87380 0.87914 0.88014 0.88666 Alpha virt. eigenvalues -- 0.89545 0.90053 0.90219 0.91478 0.92068 Alpha virt. eigenvalues -- 0.92744 0.93005 0.93458 0.94057 0.94692 Alpha virt. eigenvalues -- 0.95422 0.96294 0.97033 0.97175 0.97611 Alpha virt. eigenvalues -- 0.98521 0.99268 0.99630 1.00792 1.01163 Alpha virt. eigenvalues -- 1.01677 1.02037 1.02520 1.03176 1.03670 Alpha virt. eigenvalues -- 1.04642 1.05648 1.05683 1.06414 1.07067 Alpha virt. eigenvalues -- 1.08106 1.08429 1.09413 1.09492 1.10202 Alpha virt. eigenvalues -- 1.10930 1.11290 1.11924 1.12581 1.13593 Alpha virt. eigenvalues -- 1.14736 1.15179 1.15924 1.16032 1.16744 Alpha virt. eigenvalues -- 1.17123 1.18262 1.19263 1.20355 1.20734 Alpha virt. eigenvalues -- 1.21822 1.22334 1.23089 1.23846 1.24943 Alpha virt. eigenvalues -- 1.25829 1.26288 1.26460 1.27851 1.28481 Alpha virt. eigenvalues -- 1.29448 1.29839 1.30555 1.30967 1.32320 Alpha virt. eigenvalues -- 1.33359 1.34407 1.34641 1.34998 1.36293 Alpha virt. eigenvalues -- 1.37017 1.37813 1.39029 1.40158 1.41117 Alpha virt. eigenvalues -- 1.41660 1.42041 1.42440 1.43753 1.44283 Alpha virt. eigenvalues -- 1.45148 1.46111 1.46505 1.47763 1.48420 Alpha virt. eigenvalues -- 1.49304 1.50248 1.51094 1.52145 1.52787 Alpha virt. eigenvalues -- 1.54091 1.54577 1.55019 1.55146 1.55627 Alpha virt. eigenvalues -- 1.56817 1.57573 1.58828 1.59089 1.59730 Alpha virt. eigenvalues -- 1.60513 1.60679 1.62225 1.62768 1.63426 Alpha virt. eigenvalues -- 1.63815 1.64832 1.65323 1.66120 1.67064 Alpha virt. eigenvalues -- 1.67418 1.68700 1.69906 1.70119 1.71534 Alpha virt. eigenvalues -- 1.72143 1.73692 1.74298 1.74847 1.75337 Alpha virt. eigenvalues -- 1.76742 1.76829 1.77532 1.78132 1.78202 Alpha virt. eigenvalues -- 1.79184 1.80947 1.81348 1.81975 1.83823 Alpha virt. eigenvalues -- 1.84637 1.85932 1.86423 1.86686 1.88532 Alpha virt. eigenvalues -- 1.88679 1.89646 1.90629 1.91361 1.92794 Alpha virt. eigenvalues -- 1.94658 1.95564 1.96709 1.97808 1.99329 Alpha virt. eigenvalues -- 1.99803 1.99983 2.02226 2.03887 2.04969 Alpha virt. eigenvalues -- 2.05123 2.06193 2.07229 2.08930 2.09225 Alpha virt. eigenvalues -- 2.09741 2.10467 2.12938 2.14021 2.14477 Alpha virt. eigenvalues -- 2.14835 2.15910 2.16869 2.17143 2.17740 Alpha virt. eigenvalues -- 2.18917 2.19483 2.21440 2.23017 2.23553 Alpha virt. eigenvalues -- 2.25004 2.26518 2.28151 2.28327 2.28894 Alpha virt. eigenvalues -- 2.30960 2.33195 2.34658 2.35250 2.36813 Alpha virt. eigenvalues -- 2.37813 2.37865 2.41270 2.42408 2.42940 Alpha virt. eigenvalues -- 2.44251 2.45273 2.48679 2.49241 2.50382 Alpha virt. eigenvalues -- 2.52144 2.54153 2.55232 2.56191 2.58344 Alpha virt. eigenvalues -- 2.59612 2.60547 2.63026 2.64207 2.65626 Alpha virt. eigenvalues -- 2.67149 2.69647 2.70363 2.72246 2.74462 Alpha virt. eigenvalues -- 2.75787 2.78066 2.80166 2.80703 2.81529 Alpha virt. eigenvalues -- 2.81975 2.83267 2.85352 2.88932 2.90093 Alpha virt. eigenvalues -- 2.92643 2.93529 2.95531 2.97214 2.99305 Alpha virt. eigenvalues -- 3.00292 3.02268 3.02918 3.05663 3.06989 Alpha virt. eigenvalues -- 3.10184 3.14211 3.15235 3.16032 3.17100 Alpha virt. eigenvalues -- 3.19053 3.20179 3.20938 3.21726 3.23780 Alpha virt. eigenvalues -- 3.26343 3.27096 3.27672 3.28563 3.30369 Alpha virt. eigenvalues -- 3.32416 3.35817 3.36090 3.37984 3.38484 Alpha virt. eigenvalues -- 3.40286 3.41023 3.42225 3.44186 3.46551 Alpha virt. eigenvalues -- 3.47065 3.48017 3.49694 3.51318 3.52460 Alpha virt. eigenvalues -- 3.53293 3.53542 3.54315 3.58248 3.59916 Alpha virt. eigenvalues -- 3.60373 3.62086 3.62954 3.63618 3.66446 Alpha virt. eigenvalues -- 3.67430 3.69037 3.70134 3.70709 3.71309 Alpha virt. eigenvalues -- 3.72793 3.74577 3.74898 3.75768 3.76542 Alpha virt. eigenvalues -- 3.76947 3.80323 3.80854 3.81224 3.83409 Alpha virt. eigenvalues -- 3.84900 3.85196 3.85986 3.89549 3.92252 Alpha virt. eigenvalues -- 3.93006 3.94149 3.95582 3.96650 3.97581 Alpha virt. eigenvalues -- 3.99435 4.00621 4.03040 4.03525 4.05026 Alpha virt. eigenvalues -- 4.06254 4.06323 4.07424 4.08457 4.09184 Alpha virt. eigenvalues -- 4.10548 4.11550 4.14470 4.14586 4.15334 Alpha virt. eigenvalues -- 4.16223 4.18356 4.19907 4.20692 4.22406 Alpha virt. eigenvalues -- 4.24614 4.25095 4.27740 4.28116 4.30881 Alpha virt. eigenvalues -- 4.31101 4.32713 4.33802 4.34859 4.38814 Alpha virt. eigenvalues -- 4.39967 4.40909 4.42161 4.43485 4.46162 Alpha virt. eigenvalues -- 4.47399 4.48690 4.48853 4.50875 4.51982 Alpha virt. eigenvalues -- 4.53146 4.54261 4.55366 4.56360 4.59242 Alpha virt. eigenvalues -- 4.60075 4.61327 4.62981 4.64288 4.65241 Alpha virt. eigenvalues -- 4.66284 4.68425 4.69448 4.72673 4.73874 Alpha virt. eigenvalues -- 4.75083 4.76983 4.77685 4.80959 4.82943 Alpha virt. eigenvalues -- 4.84052 4.87353 4.88000 4.90743 4.92286 Alpha virt. eigenvalues -- 4.94238 4.94527 4.96752 4.97385 4.98408 Alpha virt. eigenvalues -- 5.00783 5.01237 5.02614 5.03822 5.05108 Alpha virt. eigenvalues -- 5.07743 5.09028 5.10178 5.12776 5.15044 Alpha virt. eigenvalues -- 5.15698 5.17786 5.19855 5.20888 5.21301 Alpha virt. eigenvalues -- 5.22937 5.23711 5.24307 5.25867 5.26906 Alpha virt. eigenvalues -- 5.28612 5.29486 5.32118 5.36767 5.40021 Alpha virt. eigenvalues -- 5.41151 5.43776 5.45716 5.48101 5.49785 Alpha virt. eigenvalues -- 5.53438 5.57726 5.60846 5.62579 5.63883 Alpha virt. eigenvalues -- 5.67264 5.71075 5.76601 5.79063 5.84498 Alpha virt. eigenvalues -- 5.85334 5.90484 5.91210 5.92606 5.94469 Alpha virt. eigenvalues -- 5.97779 5.99209 6.01543 6.08759 6.13117 Alpha virt. eigenvalues -- 6.13530 6.27063 6.29722 6.34366 6.35397 Alpha virt. eigenvalues -- 6.41104 6.42206 6.43929 6.46936 6.50270 Alpha virt. eigenvalues -- 6.50658 6.52724 6.54859 6.55738 6.57590 Alpha virt. eigenvalues -- 6.58915 6.63512 6.64006 6.73310 6.73467 Alpha virt. eigenvalues -- 6.75100 6.76696 6.78147 6.80455 6.84097 Alpha virt. eigenvalues -- 6.85576 6.89947 6.92271 6.93427 6.96418 Alpha virt. eigenvalues -- 6.97382 6.98511 7.02251 7.03751 7.05760 Alpha virt. eigenvalues -- 7.06819 7.08397 7.12775 7.15180 7.17576 Alpha virt. eigenvalues -- 7.22413 7.25678 7.32358 7.37369 7.42959 Alpha virt. eigenvalues -- 7.46997 7.54284 7.65032 7.66825 7.70974 Alpha virt. eigenvalues -- 7.78435 7.83121 8.11386 8.13452 8.30463 Alpha virt. eigenvalues -- 8.33416 14.79368 14.87132 15.33152 15.43542 Alpha virt. eigenvalues -- 16.07522 16.80495 17.61550 18.02888 19.22923 Beta occ. eigenvalues -- -19.33095 -19.32529 -19.30320 -19.29318 -10.35772 Beta occ. eigenvalues -- -10.34700 -10.30087 -10.29075 -10.28689 -1.23498 Beta occ. eigenvalues -- -1.20215 -1.03543 -0.99982 -0.87492 -0.84821 Beta occ. eigenvalues -- -0.78883 -0.70607 -0.66023 -0.63349 -0.61404 Beta occ. eigenvalues -- -0.58596 -0.57115 -0.53980 -0.52333 -0.52121 Beta occ. eigenvalues -- -0.49079 -0.48825 -0.48535 -0.46999 -0.45790 Beta occ. eigenvalues -- -0.44936 -0.42754 -0.41692 -0.38989 -0.36524 Beta occ. eigenvalues -- -0.34514 Beta virt. eigenvalues -- -0.00495 0.02601 0.03366 0.03716 0.04478 Beta virt. eigenvalues -- 0.05406 0.05721 0.06072 0.06268 0.06764 Beta virt. eigenvalues -- 0.07632 0.07988 0.08566 0.10048 0.10610 Beta virt. eigenvalues -- 0.11359 0.11758 0.12157 0.12324 0.12651 Beta virt. eigenvalues -- 0.12921 0.13209 0.14176 0.14338 0.15113 Beta virt. eigenvalues -- 0.15299 0.15582 0.15956 0.16429 0.16837 Beta virt. eigenvalues -- 0.17492 0.17987 0.19152 0.20281 0.20452 Beta virt. eigenvalues -- 0.21152 0.21674 0.22317 0.22499 0.22738 Beta virt. eigenvalues -- 0.22804 0.23627 0.24195 0.24500 0.25128 Beta virt. eigenvalues -- 0.25213 0.25839 0.26388 0.26749 0.27186 Beta virt. eigenvalues -- 0.27255 0.28063 0.29340 0.29915 0.30338 Beta virt. eigenvalues -- 0.31216 0.31499 0.32253 0.32609 0.32784 Beta virt. eigenvalues -- 0.33113 0.33312 0.34036 0.34321 0.35635 Beta virt. eigenvalues -- 0.36083 0.36854 0.36968 0.37036 0.37509 Beta virt. eigenvalues -- 0.38171 0.38268 0.39091 0.39227 0.40191 Beta virt. eigenvalues -- 0.40429 0.41091 0.41204 0.41966 0.42356 Beta virt. eigenvalues -- 0.42514 0.43444 0.43765 0.43835 0.44096 Beta virt. eigenvalues -- 0.44671 0.45277 0.46221 0.46962 0.47181 Beta virt. eigenvalues -- 0.47223 0.47945 0.48053 0.48459 0.48581 Beta virt. eigenvalues -- 0.49620 0.49925 0.50797 0.50956 0.51590 Beta virt. eigenvalues -- 0.52486 0.52812 0.53618 0.54175 0.54443 Beta virt. eigenvalues -- 0.55070 0.55487 0.56097 0.56505 0.56995 Beta virt. eigenvalues -- 0.58129 0.58494 0.59614 0.59983 0.60812 Beta virt. eigenvalues -- 0.61004 0.61821 0.62146 0.63032 0.64217 Beta virt. eigenvalues -- 0.65519 0.65962 0.66860 0.67635 0.68256 Beta virt. eigenvalues -- 0.68751 0.70034 0.71074 0.71597 0.73111 Beta virt. eigenvalues -- 0.73516 0.75160 0.75456 0.75478 0.75945 Beta virt. eigenvalues -- 0.76610 0.76851 0.77182 0.77850 0.79022 Beta virt. eigenvalues -- 0.79614 0.79935 0.80279 0.81037 0.81694 Beta virt. eigenvalues -- 0.82166 0.84230 0.85039 0.85283 0.85597 Beta virt. eigenvalues -- 0.86319 0.86571 0.87459 0.87830 0.88150 Beta virt. eigenvalues -- 0.88734 0.89650 0.90213 0.90274 0.91453 Beta virt. eigenvalues -- 0.92082 0.92935 0.93062 0.93579 0.94062 Beta virt. eigenvalues -- 0.94573 0.95551 0.96414 0.97094 0.97291 Beta virt. eigenvalues -- 0.97659 0.98647 0.99393 0.99727 1.00808 Beta virt. eigenvalues -- 1.01269 1.01557 1.02105 1.02598 1.03204 Beta virt. eigenvalues -- 1.03714 1.04631 1.05673 1.05780 1.06580 Beta virt. eigenvalues -- 1.07061 1.08149 1.08390 1.09489 1.09674 Beta virt. eigenvalues -- 1.10308 1.10951 1.11348 1.11938 1.12601 Beta virt. eigenvalues -- 1.13607 1.14801 1.15260 1.15908 1.16072 Beta virt. eigenvalues -- 1.16782 1.17187 1.18313 1.19378 1.20340 Beta virt. eigenvalues -- 1.20754 1.21864 1.22423 1.23211 1.23828 Beta virt. eigenvalues -- 1.24945 1.25876 1.26353 1.26528 1.27935 Beta virt. eigenvalues -- 1.28522 1.29463 1.29824 1.30545 1.30954 Beta virt. eigenvalues -- 1.32392 1.33374 1.34393 1.34799 1.35033 Beta virt. eigenvalues -- 1.36346 1.37118 1.37785 1.39035 1.40233 Beta virt. eigenvalues -- 1.41341 1.41786 1.42079 1.42451 1.43760 Beta virt. eigenvalues -- 1.44292 1.45164 1.46121 1.46548 1.47766 Beta virt. eigenvalues -- 1.48740 1.49301 1.50409 1.51213 1.52410 Beta virt. eigenvalues -- 1.52792 1.54118 1.54693 1.55125 1.55228 Beta virt. eigenvalues -- 1.55665 1.56885 1.57663 1.58917 1.59222 Beta virt. eigenvalues -- 1.59830 1.60750 1.60845 1.62421 1.62935 Beta virt. eigenvalues -- 1.63531 1.63826 1.64908 1.65415 1.66222 Beta virt. eigenvalues -- 1.67169 1.67477 1.68795 1.70103 1.70234 Beta virt. eigenvalues -- 1.71670 1.72281 1.73993 1.74431 1.75057 Beta virt. eigenvalues -- 1.75598 1.76810 1.77003 1.77558 1.78216 Beta virt. eigenvalues -- 1.78468 1.79492 1.81099 1.81434 1.82141 Beta virt. eigenvalues -- 1.83919 1.84749 1.86188 1.86490 1.86822 Beta virt. eigenvalues -- 1.88571 1.88830 1.89837 1.90895 1.91486 Beta virt. eigenvalues -- 1.92871 1.94810 1.95771 1.96874 1.98015 Beta virt. eigenvalues -- 1.99463 1.99982 2.00437 2.02431 2.04055 Beta virt. eigenvalues -- 2.05081 2.05371 2.06482 2.07491 2.09031 Beta virt. eigenvalues -- 2.09323 2.10031 2.10662 2.13083 2.14070 Beta virt. eigenvalues -- 2.14542 2.14946 2.15990 2.17048 2.17261 Beta virt. eigenvalues -- 2.17925 2.19103 2.19645 2.21544 2.23203 Beta virt. eigenvalues -- 2.23671 2.25106 2.26763 2.28253 2.28448 Beta virt. eigenvalues -- 2.29111 2.31102 2.33341 2.34731 2.35477 Beta virt. eigenvalues -- 2.36915 2.37932 2.38145 2.41342 2.42618 Beta virt. eigenvalues -- 2.43034 2.44327 2.45601 2.48826 2.49354 Beta virt. eigenvalues -- 2.50544 2.52274 2.54260 2.55383 2.56265 Beta virt. eigenvalues -- 2.58713 2.59808 2.60578 2.63306 2.64321 Beta virt. eigenvalues -- 2.65915 2.67268 2.69778 2.70395 2.72364 Beta virt. eigenvalues -- 2.74589 2.75856 2.78163 2.80295 2.80872 Beta virt. eigenvalues -- 2.81747 2.82356 2.83440 2.85486 2.89202 Beta virt. eigenvalues -- 2.90313 2.93023 2.93684 2.95769 2.97419 Beta virt. eigenvalues -- 2.99782 3.00403 3.02452 3.03656 3.05926 Beta virt. eigenvalues -- 3.07144 3.10320 3.14487 3.16115 3.16687 Beta virt. eigenvalues -- 3.17415 3.19546 3.20363 3.21981 3.22151 Beta virt. eigenvalues -- 3.24191 3.26641 3.27355 3.28141 3.28982 Beta virt. eigenvalues -- 3.30749 3.32791 3.36061 3.36715 3.38586 Beta virt. eigenvalues -- 3.39139 3.40989 3.41533 3.42440 3.44430 Beta virt. eigenvalues -- 3.47050 3.47399 3.48421 3.50318 3.51748 Beta virt. eigenvalues -- 3.52727 3.53771 3.53807 3.55654 3.58671 Beta virt. eigenvalues -- 3.60132 3.60561 3.62380 3.63372 3.63958 Beta virt. eigenvalues -- 3.66639 3.67809 3.69603 3.70485 3.71121 Beta virt. eigenvalues -- 3.72366 3.73366 3.74774 3.75272 3.76460 Beta virt. eigenvalues -- 3.77171 3.77643 3.80611 3.81178 3.81961 Beta virt. eigenvalues -- 3.83870 3.85430 3.85893 3.86703 3.89719 Beta virt. eigenvalues -- 3.92807 3.93220 3.94554 3.96134 3.96991 Beta virt. eigenvalues -- 3.98135 3.99740 4.00829 4.03476 4.03643 Beta virt. eigenvalues -- 4.05308 4.06518 4.06790 4.07816 4.08782 Beta virt. eigenvalues -- 4.09591 4.10953 4.11795 4.14747 4.14904 Beta virt. eigenvalues -- 4.15740 4.16539 4.18766 4.20041 4.21033 Beta virt. eigenvalues -- 4.23112 4.24892 4.25255 4.27917 4.28475 Beta virt. eigenvalues -- 4.31076 4.31506 4.33094 4.34132 4.35134 Beta virt. eigenvalues -- 4.38987 4.40380 4.41145 4.42603 4.43927 Beta virt. eigenvalues -- 4.46388 4.47561 4.48878 4.49044 4.51177 Beta virt. eigenvalues -- 4.52363 4.53624 4.54498 4.55656 4.56571 Beta virt. eigenvalues -- 4.59417 4.60223 4.61717 4.63426 4.64759 Beta virt. eigenvalues -- 4.65433 4.66611 4.68656 4.69636 4.73058 Beta virt. eigenvalues -- 4.74050 4.75192 4.77077 4.77891 4.81162 Beta virt. eigenvalues -- 4.83033 4.84399 4.87558 4.88370 4.90975 Beta virt. eigenvalues -- 4.92490 4.94465 4.94733 4.96986 4.97659 Beta virt. eigenvalues -- 4.98548 5.01122 5.01416 5.02733 5.04805 Beta virt. eigenvalues -- 5.05474 5.07819 5.09251 5.10284 5.13098 Beta virt. eigenvalues -- 5.15250 5.15828 5.18115 5.20044 5.20976 Beta virt. eigenvalues -- 5.21532 5.23144 5.23974 5.24471 5.26078 Beta virt. eigenvalues -- 5.27128 5.28967 5.29643 5.32291 5.36982 Beta virt. eigenvalues -- 5.40227 5.41519 5.43916 5.46043 5.48266 Beta virt. eigenvalues -- 5.49962 5.53655 5.57913 5.61004 5.62703 Beta virt. eigenvalues -- 5.64048 5.67424 5.71274 5.77006 5.79493 Beta virt. eigenvalues -- 5.84841 5.85406 5.90664 5.91501 5.92776 Beta virt. eigenvalues -- 5.94641 5.98042 5.99322 6.01904 6.08880 Beta virt. eigenvalues -- 6.13172 6.13606 6.27103 6.30006 6.34524 Beta virt. eigenvalues -- 6.35502 6.41150 6.42266 6.44011 6.47067 Beta virt. eigenvalues -- 6.50365 6.50775 6.52879 6.54897 6.55831 Beta virt. eigenvalues -- 6.57630 6.58964 6.63610 6.64077 6.73403 Beta virt. eigenvalues -- 6.73552 6.75269 6.76743 6.78163 6.80606 Beta virt. eigenvalues -- 6.84118 6.85585 6.90041 6.92427 6.93444 Beta virt. eigenvalues -- 6.96461 6.97414 6.98587 7.02339 7.03907 Beta virt. eigenvalues -- 7.05862 7.06872 7.08534 7.12853 7.15324 Beta virt. eigenvalues -- 7.17634 7.22448 7.25753 7.32380 7.37580 Beta virt. eigenvalues -- 7.43291 7.47035 7.54294 7.65191 7.66872 Beta virt. eigenvalues -- 7.71118 7.78593 7.83219 8.11514 8.13503 Beta virt. eigenvalues -- 8.30467 8.33548 14.79668 14.87142 15.33156 Beta virt. eigenvalues -- 15.43744 16.08955 16.80535 17.61566 18.02928 Beta virt. eigenvalues -- 19.23218 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.383527 0.320364 -0.006734 -0.030849 0.003999 0.005887 2 C 0.320364 6.120564 0.403434 0.457439 -0.072879 -0.091367 3 H -0.006734 0.403434 0.378638 0.012919 -0.001990 -0.006376 4 H -0.030849 0.457439 0.012919 0.407556 -0.028933 -0.026221 5 C 0.003999 -0.072879 -0.001990 -0.028933 5.668470 0.303239 6 H 0.005887 -0.091367 -0.006376 -0.026221 0.303239 0.553794 7 C 0.010932 -0.040263 -0.047292 -0.029726 -0.134559 -0.014053 8 H 0.009841 0.021767 0.004401 -0.004083 -0.075440 -0.005660 9 C -0.003570 -0.040886 -0.016905 0.001181 0.037913 -0.036480 10 H 0.009391 -0.035859 -0.000571 -0.002377 -0.000909 -0.004998 11 C -0.000221 -0.016458 0.000419 -0.001767 -0.039809 0.003452 12 H 0.000202 -0.000841 0.000030 -0.000142 0.003094 0.000127 13 H -0.000804 0.000717 0.000077 0.000175 0.002123 0.000013 14 H -0.000022 -0.000028 0.000111 0.000000 0.001288 0.000301 15 O -0.008069 0.018686 0.001511 0.017150 0.002076 -0.149269 16 O -0.000102 -0.002132 -0.001796 -0.000246 -0.115645 0.021565 17 H 0.000690 -0.004818 -0.000380 -0.001138 -0.003996 0.014710 18 O -0.002229 0.014734 0.018342 0.003998 0.081806 0.006920 19 O 0.001325 -0.005911 0.000648 -0.001318 -0.020590 -0.001582 20 H -0.000864 0.010643 0.000641 0.002015 -0.030961 -0.000355 7 8 9 10 11 12 1 H 0.010932 0.009841 -0.003570 0.009391 -0.000221 0.000202 2 C -0.040263 0.021767 -0.040886 -0.035859 -0.016458 -0.000841 3 H -0.047292 0.004401 -0.016905 -0.000571 0.000419 0.000030 4 H -0.029726 -0.004083 0.001181 -0.002377 -0.001767 -0.000142 5 C -0.134559 -0.075440 0.037913 -0.000909 -0.039809 0.003094 6 H -0.014053 -0.005660 -0.036480 -0.004998 0.003452 0.000127 7 C 5.950631 0.420383 -0.881886 -0.016630 0.043756 0.007127 8 H 0.420383 0.854865 -0.451838 0.006621 0.012014 -0.003926 9 C -0.881886 -0.451838 8.089418 0.144735 -0.100824 -0.027705 10 H -0.016630 0.006621 0.144735 0.578805 -0.050223 -0.008843 11 C 0.043756 0.012014 -0.100824 -0.050223 5.988429 0.390306 12 H 0.007127 -0.003926 -0.027705 -0.008843 0.390306 0.338924 13 H -0.031471 -0.008329 0.029998 -0.022094 0.395289 0.003952 14 H -0.014251 -0.001403 0.020241 0.004104 0.369595 0.007808 15 O -0.040740 0.023299 0.008801 0.007235 0.004262 -0.000093 16 O 0.080613 -0.062078 -0.011079 -0.002353 -0.003136 -0.000203 17 H 0.008729 0.006908 -0.000827 -0.000467 0.000153 0.000077 18 O -0.093825 -0.126029 0.029885 -0.011831 -0.001815 0.007415 19 O -0.056301 0.008084 -0.015748 0.002111 0.011854 -0.001787 20 H -0.006409 -0.018001 0.017251 0.000535 -0.003780 -0.000432 13 14 15 16 17 18 1 H -0.000804 -0.000022 -0.008069 -0.000102 0.000690 -0.002229 2 C 0.000717 -0.000028 0.018686 -0.002132 -0.004818 0.014734 3 H 0.000077 0.000111 0.001511 -0.001796 -0.000380 0.018342 4 H 0.000175 0.000000 0.017150 -0.000246 -0.001138 0.003998 5 C 0.002123 0.001288 0.002076 -0.115645 -0.003996 0.081806 6 H 0.000013 0.000301 -0.149269 0.021565 0.014710 0.006920 7 C -0.031471 -0.014251 -0.040740 0.080613 0.008729 -0.093825 8 H -0.008329 -0.001403 0.023299 -0.062078 0.006908 -0.126029 9 C 0.029998 0.020241 0.008801 -0.011079 -0.000827 0.029885 10 H -0.022094 0.004104 0.007235 -0.002353 -0.000467 -0.011831 11 C 0.395289 0.369595 0.004262 -0.003136 0.000153 -0.001815 12 H 0.003952 0.007808 -0.000093 -0.000203 0.000077 0.007415 13 H 0.386779 -0.012192 -0.000617 0.000306 0.000057 0.004068 14 H -0.012192 0.349129 -0.000121 -0.000258 -0.000267 -0.004170 15 O -0.000617 -0.000121 8.761955 -0.133121 0.003548 -0.015893 16 O 0.000306 -0.000258 -0.133121 8.325765 0.181446 -0.001907 17 H 0.000057 -0.000267 0.003548 0.181446 0.635043 0.000544 18 O 0.004068 -0.004170 -0.015893 -0.001907 0.000544 8.728357 19 O -0.000677 0.001824 0.001143 0.004025 -0.001081 -0.194348 20 H 0.000018 -0.000492 0.004410 0.009531 -0.001962 0.034708 19 20 1 H 0.001325 -0.000864 2 C -0.005911 0.010643 3 H 0.000648 0.000641 4 H -0.001318 0.002015 5 C -0.020590 -0.030961 6 H -0.001582 -0.000355 7 C -0.056301 -0.006409 8 H 0.008084 -0.018001 9 C -0.015748 0.017251 10 H 0.002111 0.000535 11 C 0.011854 -0.003780 12 H -0.001787 -0.000432 13 H -0.000677 0.000018 14 H 0.001824 -0.000492 15 O 0.001143 0.004410 16 O 0.004025 0.009531 17 H -0.001081 -0.001962 18 O -0.194348 0.034708 19 O 8.507028 0.184478 20 H 0.184478 0.549112 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.000877 0.001787 0.001418 -0.000195 0.000658 -0.000557 2 C 0.001787 0.012883 -0.003145 0.002899 0.003097 -0.010289 3 H 0.001418 -0.003145 -0.006064 0.001756 0.002181 -0.001875 4 H -0.000195 0.002899 0.001756 -0.000593 -0.001396 -0.000700 5 C 0.000658 0.003097 0.002181 -0.001396 0.024960 -0.012339 6 H -0.000557 -0.010289 -0.001875 -0.000700 -0.012339 0.004829 7 C -0.003936 -0.004345 -0.000982 -0.002698 -0.025037 0.026718 8 H 0.000115 0.000042 -0.000151 -0.000020 -0.009291 0.002406 9 C 0.000252 -0.004536 0.003424 0.000334 0.019884 -0.008537 10 H -0.001788 0.000239 -0.000130 0.000075 -0.001673 0.000908 11 C 0.000011 -0.000904 -0.000382 -0.000057 -0.003784 0.000305 12 H 0.000178 0.000110 0.000061 -0.000007 0.000169 -0.000215 13 H -0.000079 -0.000068 -0.000036 -0.000005 -0.000487 0.000282 14 H 0.000019 -0.000237 0.000021 -0.000012 0.000245 -0.000217 15 O -0.000431 0.001518 0.000512 0.000306 0.002889 -0.000100 16 O 0.000036 -0.000123 0.000113 -0.000122 0.000633 -0.000068 17 H 0.000030 0.000033 0.000003 0.000015 0.000085 -0.000261 18 O 0.000398 0.002297 -0.001165 0.000617 0.014580 -0.003472 19 O -0.000092 -0.001059 0.000249 -0.000139 -0.003693 0.000952 20 H -0.000073 -0.000404 0.000044 -0.000075 0.000118 0.000351 7 8 9 10 11 12 1 H -0.003936 0.000115 0.000252 -0.001788 0.000011 0.000178 2 C -0.004345 0.000042 -0.004536 0.000239 -0.000904 0.000110 3 H -0.000982 -0.000151 0.003424 -0.000130 -0.000382 0.000061 4 H -0.002698 -0.000020 0.000334 0.000075 -0.000057 -0.000007 5 C -0.025037 -0.009291 0.019884 -0.001673 -0.003784 0.000169 6 H 0.026718 0.002406 -0.008537 0.000908 0.000305 -0.000215 7 C 0.035541 0.041899 -0.117619 0.024489 0.012427 -0.000097 8 H 0.041899 0.058340 -0.056987 0.000442 0.003485 0.000169 9 C -0.117619 -0.056987 1.376923 -0.052363 -0.067628 -0.010801 10 H 0.024489 0.000442 -0.052363 -0.078842 0.006357 0.000011 11 C 0.012427 0.003485 -0.067628 0.006357 -0.042093 0.018908 12 H -0.000097 0.000169 -0.010801 0.000011 0.018908 0.038198 13 H 0.004067 -0.000098 -0.003026 0.001735 0.006036 -0.004632 14 H -0.000164 0.000974 -0.009452 -0.000438 0.004759 0.002396 15 O -0.006036 -0.002424 0.002340 -0.000234 0.000159 0.000031 16 O -0.000584 -0.001942 0.000665 -0.000004 -0.000112 0.000011 17 H -0.000457 -0.000063 0.000479 -0.000007 -0.000049 0.000004 18 O -0.047223 -0.022560 0.005642 -0.001743 0.001958 0.000272 19 O 0.014368 0.004974 -0.005021 0.000506 0.000586 -0.000258 20 H 0.001029 0.000008 -0.000526 0.000099 0.000059 -0.000045 13 14 15 16 17 18 1 H -0.000079 0.000019 -0.000431 0.000036 0.000030 0.000398 2 C -0.000068 -0.000237 0.001518 -0.000123 0.000033 0.002297 3 H -0.000036 0.000021 0.000512 0.000113 0.000003 -0.001165 4 H -0.000005 -0.000012 0.000306 -0.000122 0.000015 0.000617 5 C -0.000487 0.000245 0.002889 0.000633 0.000085 0.014580 6 H 0.000282 -0.000217 -0.000100 -0.000068 -0.000261 -0.003472 7 C 0.004067 -0.000164 -0.006036 -0.000584 -0.000457 -0.047223 8 H -0.000098 0.000974 -0.002424 -0.001942 -0.000063 -0.022560 9 C -0.003026 -0.009452 0.002340 0.000665 0.000479 0.005642 10 H 0.001735 -0.000438 -0.000234 -0.000004 -0.000007 -0.001743 11 C 0.006036 0.004759 0.000159 -0.000112 -0.000049 0.001958 12 H -0.004632 0.002396 0.000031 0.000011 0.000004 0.000272 13 H 0.012148 0.001541 -0.000005 -0.000021 -0.000007 -0.000311 14 H 0.001541 -0.001273 0.000030 0.000022 0.000007 0.000587 15 O -0.000005 0.000030 0.000522 0.000283 -0.000117 0.001629 16 O -0.000021 0.000022 0.000283 -0.000115 0.000531 0.000653 17 H -0.000007 0.000007 -0.000117 0.000531 -0.000189 0.000075 18 O -0.000311 0.000587 0.001629 0.000653 0.000075 0.091976 19 O 0.000048 -0.000171 -0.000788 -0.000314 -0.000001 -0.009174 20 H 0.000020 -0.000025 -0.000039 -0.000076 -0.000005 -0.000349 19 20 1 H -0.000092 -0.000073 2 C -0.001059 -0.000404 3 H 0.000249 0.000044 4 H -0.000139 -0.000075 5 C -0.003693 0.000118 6 H 0.000952 0.000351 7 C 0.014368 0.001029 8 H 0.004974 0.000008 9 C -0.005021 -0.000526 10 H 0.000506 0.000099 11 C 0.000586 0.000059 12 H -0.000258 -0.000045 13 H 0.000048 0.000020 14 H -0.000171 -0.000025 15 O -0.000788 -0.000039 16 O -0.000314 -0.000076 17 H -0.000001 -0.000005 18 O -0.009174 -0.000349 19 O 0.017266 0.000617 20 H 0.000617 -0.000053 Mulliken charges and spin densities: 1 2 1 H 0.307306 -0.001370 2 C -1.056907 -0.000202 3 H 0.260872 -0.004148 4 H 0.224369 -0.000015 5 C 0.421703 0.011798 6 H 0.426351 -0.001881 7 C 0.885235 -0.048642 8 H 0.388605 0.019317 9 C -0.791674 1.073448 10 H 0.403618 -0.102362 11 C -1.001499 -0.059960 12 H 0.284910 0.044465 13 H 0.252614 0.017101 14 H 0.278804 -0.001387 15 O -0.506154 0.000045 16 O -0.289196 -0.000533 17 H 0.163032 0.000106 18 O -0.478730 0.034689 19 O -0.423177 0.018856 20 H 0.249917 0.000673 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.264361 -0.005735 5 C 0.848055 0.009917 7 C 1.273840 -0.029324 9 C -0.388056 0.971086 11 C -0.185171 0.000219 15 O -0.506154 0.000045 16 O -0.126163 -0.000427 18 O -0.478730 0.034689 19 O -0.173260 0.019530 Electronic spatial extent (au): = 1373.6536 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.0022 Y= 3.1415 Z= 1.8367 Tot= 3.7745 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.4244 YY= -57.0635 ZZ= -55.2382 XY= -0.5316 XZ= 1.1152 YZ= -1.6063 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.4843 YY= -4.1548 ZZ= -2.3295 XY= -0.5316 XZ= 1.1152 YZ= -1.6063 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 30.5007 YYY= 1.8562 ZZZ= 2.4556 XYY= 7.1715 XXY= -3.6200 XXZ= 14.9136 XZZ= 15.7173 YZZ= -1.5829 YYZ= 1.7298 XYZ= 4.2634 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -878.5484 YYYY= -481.1983 ZZZZ= -284.1126 XXXY= -8.4794 XXXZ= 66.0925 YYYX= -8.6086 YYYZ= -3.1198 ZZZX= 27.8992 ZZZY= 1.3257 XXYY= -234.9297 XXZZ= -182.8770 YYZZ= -130.6119 XXYZ= 7.3213 YYXZ= -2.3520 ZZXY= -0.7209 N-N= 5.031105352375D+02 E-N=-2.173509361642D+03 KE= 4.946525546751D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00017 0.74795 0.26689 0.24949 2 C(13) 0.00099 1.10835 0.39549 0.36971 3 H(1) 0.00003 0.15633 0.05578 0.05214 4 H(1) 0.00021 0.91740 0.32735 0.30601 5 C(13) 0.00025 0.27550 0.09830 0.09190 6 H(1) 0.00060 2.66078 0.94943 0.88754 7 C(13) -0.01745 -19.61994 -7.00088 -6.54451 8 H(1) 0.01235 55.19241 19.69402 18.41021 9 C(13) 0.03444 38.71279 13.81368 12.91320 10 H(1) -0.01291 -57.70866 -20.59188 -19.24954 11 C(13) -0.02639 -29.66475 -10.58512 -9.89510 12 H(1) 0.02875 128.52281 45.86013 42.87059 13 H(1) 0.00809 36.18221 12.91071 12.06909 14 H(1) 0.00639 28.54312 10.18490 9.52096 15 O(17) -0.00015 0.09368 0.03343 0.03125 16 O(17) 0.00238 -1.44085 -0.51413 -0.48062 17 H(1) 0.00008 0.34601 0.12346 0.11542 18 O(17) 0.09718 -58.90996 -21.02054 -19.65025 19 O(17) -0.00086 0.52117 0.18596 0.17384 20 H(1) -0.00015 -0.66744 -0.23816 -0.22263 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.000518 0.001344 -0.001862 2 Atom 0.004661 -0.002621 -0.002039 3 Atom 0.001946 -0.002572 0.000625 4 Atom 0.001947 -0.000822 -0.001125 5 Atom 0.011612 -0.009078 -0.002534 6 Atom 0.009794 -0.004889 -0.004905 7 Atom 0.010193 0.004426 -0.014618 8 Atom 0.003119 0.002298 -0.005417 9 Atom -0.507939 -0.518853 1.026793 10 Atom -0.070368 0.069075 0.001293 11 Atom 0.000916 -0.009626 0.008710 12 Atom 0.007779 -0.004292 -0.003487 13 Atom 0.014482 -0.008115 -0.006367 14 Atom -0.001397 0.007469 -0.006073 15 Atom 0.000596 0.001198 -0.001794 16 Atom 0.003582 -0.001703 -0.001879 17 Atom 0.002041 -0.001064 -0.000978 18 Atom -0.115514 -0.078417 0.193931 19 Atom -0.005317 0.041736 -0.036419 20 Atom 0.003620 0.000101 -0.003720 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.006067 -0.003849 -0.004224 2 Atom 0.003670 -0.003468 -0.001494 3 Atom 0.001432 -0.004401 -0.001053 4 Atom 0.002003 -0.001548 -0.000822 5 Atom 0.001799 -0.001588 0.001384 6 Atom 0.004441 0.002171 0.001639 7 Atom -0.008536 0.000417 0.000234 8 Atom -0.013878 0.004056 -0.002811 9 Atom 0.034060 0.256851 0.207340 10 Atom -0.006034 0.013387 -0.010942 11 Atom 0.011610 0.002447 0.004982 12 Atom 0.010212 0.006754 0.003553 13 Atom 0.000997 -0.007252 -0.001386 14 Atom 0.009855 -0.004832 -0.005215 15 Atom -0.004886 -0.002754 0.002865 16 Atom -0.001667 0.001268 -0.000201 17 Atom -0.000526 0.000777 -0.000076 18 Atom 0.003252 -0.015906 0.033053 19 Atom -0.047615 -0.024808 0.039078 20 Atom -0.001743 -0.002193 0.001729 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0052 -2.752 -0.982 -0.918 -0.6882 0.7165 0.1145 1 H(1) Bbb -0.0047 -2.482 -0.886 -0.828 0.3903 0.2326 0.8908 Bcc 0.0098 5.234 1.868 1.746 0.6116 0.6577 -0.4397 Baa -0.0042 -0.557 -0.199 -0.186 -0.3626 0.9298 0.0625 2 C(13) Bbb -0.0035 -0.471 -0.168 -0.157 0.3598 0.0778 0.9298 Bcc 0.0077 1.028 0.367 0.343 0.8597 0.3596 -0.3628 Baa -0.0032 -1.721 -0.614 -0.574 0.6544 -0.4088 0.6361 3 H(1) Bbb -0.0029 -1.533 -0.547 -0.511 0.1330 0.8904 0.4353 Bcc 0.0061 3.254 1.161 1.085 0.7443 0.2003 -0.6371 Baa -0.0019 -1.000 -0.357 -0.333 -0.4387 0.8954 0.0763 4 H(1) Bbb -0.0018 -0.943 -0.337 -0.315 0.3423 0.0880 0.9355 Bcc 0.0036 1.943 0.693 0.648 0.8309 0.4365 -0.3450 Baa -0.0096 -1.284 -0.458 -0.428 -0.0986 0.9719 -0.2136 5 C(13) Bbb -0.0024 -0.316 -0.113 -0.105 0.0819 0.2219 0.9716 Bcc 0.0119 1.599 0.571 0.533 0.9918 0.0783 -0.1015 Baa -0.0068 -3.618 -1.291 -1.207 -0.1491 0.8237 -0.5470 6 H(1) Bbb -0.0046 -2.479 -0.884 -0.827 -0.2764 0.4964 0.8229 Bcc 0.0114 6.097 2.175 2.034 0.9494 0.2739 0.1537 Baa -0.0146 -1.964 -0.701 -0.655 -0.0248 -0.0234 0.9994 7 C(13) Bbb -0.0017 -0.226 -0.081 -0.075 0.5825 0.8122 0.0335 Bcc 0.0163 2.190 0.781 0.731 0.8125 -0.5830 0.0065 Baa -0.0113 -6.032 -2.152 -2.012 0.7073 0.6889 -0.1585 8 H(1) Bbb -0.0063 -3.371 -1.203 -1.124 -0.0352 0.2582 0.9654 Bcc 0.0176 9.402 3.355 3.136 0.7060 -0.6773 0.2069 Baa -0.5498 -73.779 -26.326 -24.610 0.9857 -0.0751 -0.1507 9 C(13) Bbb -0.5462 -73.291 -26.152 -24.447 0.0541 0.9888 -0.1392 Bcc 1.0960 147.070 52.478 49.057 0.1595 0.1290 0.9787 Baa -0.0729 -38.896 -13.879 -12.974 0.9844 0.0285 -0.1734 10 H(1) Bbb 0.0016 0.875 0.312 0.292 0.1661 0.1724 0.9709 Bcc 0.0713 38.022 13.567 12.683 -0.0575 0.9846 -0.1650 Baa -0.0174 -2.339 -0.835 -0.780 -0.5206 0.8464 -0.1126 11 C(13) Bbb 0.0040 0.534 0.191 0.178 -0.6632 -0.3178 0.6777 Bcc 0.0135 1.805 0.644 0.602 0.5378 0.4274 0.7267 Baa -0.0101 -5.408 -1.930 -1.804 -0.5118 0.8568 0.0620 12 H(1) Bbb -0.0064 -3.404 -1.215 -1.135 -0.2768 -0.2328 0.9323 Bcc 0.0165 8.812 3.144 2.939 0.8133 0.4600 0.3563 Baa -0.0095 -5.049 -1.802 -1.684 0.2022 0.6254 0.7537 13 H(1) Bbb -0.0074 -3.931 -1.403 -1.311 -0.2294 0.7784 -0.5843 Bcc 0.0168 8.981 3.204 2.996 0.9521 0.0548 -0.3009 Baa -0.0092 -4.924 -1.757 -1.642 0.6492 -0.1503 0.7456 14 H(1) Bbb -0.0068 -3.647 -1.301 -1.217 -0.5450 0.5919 0.5938 Bcc 0.0161 8.571 3.058 2.859 0.5306 0.7918 -0.3024 Baa -0.0040 0.290 0.103 0.097 0.7467 0.6611 0.0735 15 O(17) Bbb -0.0035 0.253 0.090 0.084 0.2110 -0.3401 0.9164 Bcc 0.0075 -0.542 -0.193 -0.181 -0.6309 0.6688 0.3934 Baa -0.0023 0.168 0.060 0.056 0.3330 0.6902 -0.6425 16 O(17) Bbb -0.0020 0.145 0.052 0.048 0.0328 0.6725 0.7394 Bcc 0.0043 -0.313 -0.112 -0.104 0.9424 -0.2673 0.2013 Baa -0.0012 -0.644 -0.230 -0.215 -0.2756 -0.6287 0.7272 17 H(1) Bbb -0.0011 -0.590 -0.210 -0.197 -0.0323 0.7621 0.6467 Bcc 0.0023 1.234 0.440 0.412 0.9607 -0.1547 0.2304 Baa -0.1170 8.468 3.022 2.825 0.9881 -0.1392 0.0653 18 O(17) Bbb -0.0816 5.906 2.107 1.970 0.1457 0.9832 -0.1095 Bcc 0.1986 -14.373 -5.129 -4.794 -0.0490 0.1177 0.9918 Baa -0.0536 3.877 1.383 1.293 0.2025 -0.2832 0.9374 19 O(17) Bbb -0.0349 2.525 0.901 0.842 0.8444 0.5353 -0.0207 Bcc 0.0885 -6.402 -2.284 -2.135 -0.4959 0.7958 0.3475 Baa -0.0047 -2.489 -0.888 -0.830 0.1924 -0.2716 0.9430 20 H(1) Bbb -0.0005 -0.263 -0.094 -0.088 0.4560 0.8756 0.1592 Bcc 0.0052 2.752 0.982 0.918 0.8689 -0.3993 -0.2923 --------------------------------------------------------------------------------- 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 -0.002716688 0.002790116 0.000198806 2 6 0.000793808 0.000532585 0.001120595 3 1 -0.000089534 -0.001200406 0.003421565 4 1 0.003361006 0.002408565 0.000411217 5 6 -0.004365095 0.002882201 -0.001287695 6 1 0.000781279 0.001701560 -0.002937681 7 6 0.000355751 0.003009840 -0.006138490 8 1 0.000219836 -0.002491682 -0.001785968 9 6 -0.000109855 0.001014539 -0.000909287 10 1 -0.000495353 0.003508842 0.000896496 11 6 -0.000515697 0.000047059 -0.000124316 12 1 -0.002418576 -0.001338690 0.003280242 13 1 -0.003109825 0.002044609 -0.002133451 14 1 -0.000000256 -0.003390898 -0.002002123 15 8 0.004534645 0.003634925 0.014694668 16 8 -0.007139925 -0.013006854 -0.011208258 17 1 0.010481530 0.004212660 -0.003579390 18 8 -0.009476874 0.008604135 0.008620560 19 8 -0.000775608 -0.018622039 -0.001483917 20 1 0.010685431 0.003658933 0.000946425 ------------------------------------------------------------------- Cartesian Forces: Max 0.018622039 RMS 0.005268148 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017934355 RMS 0.004041016 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 0.00406 0.00490 0.00529 0.00880 Eigenvalues --- 0.00888 0.00926 0.00939 0.01079 0.03931 Eigenvalues --- 0.04604 0.04898 0.05277 0.05605 0.05707 Eigenvalues --- 0.07142 0.07273 0.07759 0.08390 0.15791 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16751 0.18122 Eigenvalues --- 0.19377 0.19738 0.22033 0.25000 0.25000 Eigenvalues --- 0.28472 0.29684 0.33301 0.33361 0.33367 Eigenvalues --- 0.33842 0.33902 0.33999 0.34021 0.34299 Eigenvalues --- 0.34300 0.34399 0.35129 0.36859 0.37226 Eigenvalues --- 0.37359 0.38729 0.51626 0.52448 RFO step: Lambda=-3.96004637D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03745990 RMS(Int)= 0.00077198 Iteration 2 RMS(Cart)= 0.00070234 RMS(Int)= 0.00000848 Iteration 3 RMS(Cart)= 0.00000060 RMS(Int)= 0.00000847 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06827 -0.00387 0.00000 -0.01114 -0.01114 2.05713 R2 2.06661 -0.00355 0.00000 -0.01020 -0.01020 2.05642 R3 2.06828 -0.00412 0.00000 -0.01188 -0.01188 2.05640 R4 2.88597 -0.00689 0.00000 -0.02290 -0.02290 2.86307 R5 2.07597 -0.00343 0.00000 -0.01003 -0.01003 2.06595 R6 2.91119 -0.00691 0.00000 -0.02393 -0.02393 2.88725 R7 2.73318 -0.00937 0.00000 -0.02396 -0.02396 2.70922 R8 2.07496 -0.00301 0.00000 -0.00877 -0.00877 2.06619 R9 2.81722 -0.00679 0.00000 -0.02011 -0.02011 2.79711 R10 2.75309 -0.01016 0.00000 -0.02691 -0.02691 2.72618 R11 2.05466 -0.00363 0.00000 -0.01022 -0.01022 2.04444 R12 2.81826 -0.00662 0.00000 -0.01965 -0.01965 2.79861 R13 2.08412 -0.00423 0.00000 -0.01252 -0.01252 2.07160 R14 2.07295 -0.00427 0.00000 -0.01240 -0.01240 2.06055 R15 2.07332 -0.00389 0.00000 -0.01131 -0.01131 2.06202 R16 2.76060 -0.01750 0.00000 -0.04697 -0.04697 2.71363 R17 1.84172 -0.01184 0.00000 -0.02240 -0.02240 1.81932 R18 2.75506 -0.01793 0.00000 -0.04767 -0.04767 2.70739 R19 1.84959 -0.01131 0.00000 -0.02175 -0.02175 1.82784 A1 1.88822 0.00056 0.00000 0.00259 0.00258 1.89080 A2 1.88818 0.00054 0.00000 0.00430 0.00430 1.89248 A3 1.92371 -0.00039 0.00000 -0.00233 -0.00233 1.92138 A4 1.90493 0.00069 0.00000 0.00408 0.00408 1.90901 A5 1.93438 -0.00090 0.00000 -0.00598 -0.00599 1.92839 A6 1.92342 -0.00044 0.00000 -0.00228 -0.00228 1.92114 A7 1.93336 0.00065 0.00000 0.00300 0.00296 1.93632 A8 2.00033 -0.00174 0.00000 -0.01068 -0.01069 1.98964 A9 1.81350 0.00065 0.00000 0.00353 0.00353 1.81702 A10 1.90490 0.00019 0.00000 -0.00214 -0.00216 1.90274 A11 1.88321 -0.00013 0.00000 0.00514 0.00513 1.88834 A12 1.92388 0.00049 0.00000 0.00239 0.00240 1.92627 A13 1.90314 0.00022 0.00000 0.00141 0.00139 1.90453 A14 1.99034 -0.00134 0.00000 -0.00950 -0.00951 1.98083 A15 1.92152 0.00048 0.00000 0.00126 0.00123 1.92276 A16 1.92173 0.00040 0.00000 0.00144 0.00143 1.92316 A17 1.85059 0.00018 0.00000 0.00792 0.00791 1.85850 A18 1.87129 0.00016 0.00000 -0.00128 -0.00129 1.87000 A19 2.08778 0.00051 0.00000 0.00181 0.00181 2.08959 A20 2.10955 -0.00160 0.00000 -0.00710 -0.00710 2.10244 A21 2.07324 0.00108 0.00000 0.00533 0.00533 2.07858 A22 1.94411 -0.00086 0.00000 -0.00557 -0.00558 1.93853 A23 1.94579 -0.00023 0.00000 -0.00098 -0.00098 1.94482 A24 1.94718 -0.00063 0.00000 -0.00397 -0.00397 1.94320 A25 1.86781 0.00063 0.00000 0.00412 0.00412 1.87193 A26 1.85749 0.00064 0.00000 0.00305 0.00304 1.86053 A27 1.89739 0.00057 0.00000 0.00401 0.00401 1.90140 A28 1.88626 -0.00251 0.00000 -0.00989 -0.00989 1.87638 A29 1.74296 -0.00064 0.00000 -0.00391 -0.00391 1.73906 A30 1.90440 -0.00275 0.00000 -0.01083 -0.01083 1.89357 A31 1.76869 -0.00108 0.00000 -0.00660 -0.00660 1.76209 D1 -1.05470 0.00022 0.00000 0.00024 0.00025 -1.05445 D2 1.10990 -0.00034 0.00000 -0.00841 -0.00841 1.10150 D3 -3.07284 -0.00027 0.00000 -0.00901 -0.00902 -3.08186 D4 3.13866 0.00035 0.00000 0.00235 0.00236 3.14101 D5 -0.97992 -0.00021 0.00000 -0.00630 -0.00630 -0.98622 D6 1.12052 -0.00014 0.00000 -0.00690 -0.00691 1.11361 D7 1.02811 0.00037 0.00000 0.00266 0.00267 1.03078 D8 -3.09047 -0.00019 0.00000 -0.00598 -0.00599 -3.09646 D9 -0.99003 -0.00012 0.00000 -0.00659 -0.00660 -0.99663 D10 2.98186 0.00032 0.00000 -0.00665 -0.00666 2.97520 D11 -1.14559 0.00006 0.00000 -0.01043 -0.01044 -1.15603 D12 0.95841 -0.00030 0.00000 -0.01769 -0.01770 0.94070 D13 -1.12166 0.00003 0.00000 -0.01232 -0.01231 -1.13396 D14 1.03408 -0.00022 0.00000 -0.01610 -0.01609 1.01799 D15 3.13808 -0.00058 0.00000 -0.02337 -0.02335 3.11473 D16 0.94371 0.00028 0.00000 -0.00593 -0.00593 0.93778 D17 3.09945 0.00002 0.00000 -0.00972 -0.00972 3.08973 D18 -1.07973 -0.00034 0.00000 -0.01698 -0.01698 -1.09672 D19 2.93046 0.00102 0.00000 0.01943 0.01944 2.94990 D20 0.87723 0.00001 0.00000 0.01196 0.01196 0.88919 D21 -1.20140 -0.00041 0.00000 0.01009 0.01008 -1.19132 D22 0.30133 -0.00006 0.00000 -0.01092 -0.01091 0.29042 D23 -3.01232 -0.00004 0.00000 -0.01011 -0.01010 -3.02242 D24 2.44698 -0.00044 0.00000 -0.01485 -0.01485 2.43213 D25 -0.86667 -0.00041 0.00000 -0.01404 -0.01404 -0.88072 D26 -1.83051 0.00008 0.00000 -0.00546 -0.00547 -1.83598 D27 1.13902 0.00010 0.00000 -0.00465 -0.00466 1.13436 D28 1.50408 0.00062 0.00000 0.00592 0.00593 1.51001 D29 -0.55214 0.00000 0.00000 -0.00087 -0.00088 -0.55302 D30 -2.60488 -0.00063 0.00000 -0.00587 -0.00588 -2.61076 D31 -1.51084 0.00012 0.00000 0.00228 0.00227 -1.50857 D32 2.68720 0.00005 0.00000 0.00146 0.00146 2.68866 D33 0.56216 -0.00007 0.00000 -0.00021 -0.00020 0.56196 D34 1.46010 0.00009 0.00000 0.00274 0.00274 1.46284 D35 -0.62504 0.00002 0.00000 0.00193 0.00192 -0.62312 D36 -2.75008 -0.00010 0.00000 0.00026 0.00026 -2.74982 D37 -2.05221 0.00064 0.00000 0.07226 0.07226 -1.97996 D38 -1.26792 0.00063 0.00000 0.06762 0.06762 -1.20030 Item Value Threshold Converged? Maximum Force 0.017934 0.000450 NO RMS Force 0.004041 0.000300 NO Maximum Displacement 0.148642 0.001800 NO RMS Displacement 0.037425 0.001200 NO Predicted change in Energy=-2.027452D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.088701 -2.492020 -0.985366 2 6 0 -0.756914 -1.807068 -1.013534 3 1 0 -0.703055 -1.234529 -1.937383 4 1 0 -1.674239 -2.392397 -1.004460 5 6 0 -0.717999 -0.882707 0.186250 6 1 0 -0.772299 -1.450497 1.118915 7 6 0 0.507418 0.028838 0.228893 8 1 0 0.374263 0.771136 1.020565 9 6 0 1.779955 -0.701928 0.422600 10 1 0 1.817239 -1.769289 0.249984 11 6 0 3.045028 0.037362 0.637733 12 1 0 3.512520 0.304721 -0.317109 13 1 0 3.766484 -0.561207 1.194671 14 1 0 2.872343 0.972457 1.172926 15 8 0 -1.915477 -0.103611 0.066122 16 8 0 -2.088027 0.615909 1.296810 17 1 0 -2.887410 0.189351 1.622243 18 8 0 0.623309 0.764435 -1.006686 19 8 0 -0.167079 1.954846 -0.902709 20 1 0 -1.059866 1.582756 -0.895362 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088585 0.000000 3 H 1.764794 1.088209 0.000000 4 H 1.765856 1.088199 1.776007 0.000000 5 C 2.147868 1.515070 2.152630 2.147405 0.000000 6 H 2.500818 2.162110 3.064701 2.491865 1.093251 7 C 2.829218 2.552001 2.784617 3.484704 1.527868 8 H 3.841028 3.473364 3.732662 4.278438 2.150423 9 C 2.836748 3.117614 3.466774 4.101907 2.515615 10 H 2.244165 2.867782 3.379708 3.761957 2.686545 11 C 4.215696 4.536890 4.721976 5.556259 3.900095 12 H 4.471115 4.813806 4.771336 5.886371 4.422742 13 H 4.691129 5.185506 5.499082 6.147431 4.607697 14 H 4.940596 5.067334 5.227646 6.060912 4.160015 15 O 3.290419 2.325875 2.600572 2.538283 1.433658 16 O 4.427832 3.602828 3.975207 3.810114 2.314340 17 H 4.779813 3.933449 4.412457 3.877728 2.813846 18 O 3.300116 2.918509 2.573188 3.904398 2.436243 19 O 4.454983 3.809486 3.395575 4.602217 3.088859 20 H 4.234514 3.405386 3.024932 4.023829 2.713902 6 7 8 9 10 6 H 0.000000 7 C 2.149010 0.000000 8 H 2.501985 1.093381 0.000000 9 C 2.749401 1.480166 2.122133 0.000000 10 H 2.749977 2.224710 3.021545 1.081872 0.000000 11 C 4.125196 2.570348 2.796063 1.480960 2.218513 12 H 4.847951 3.066735 3.443192 2.135953 2.738081 13 H 4.625702 3.449984 3.648645 2.135929 2.480212 14 H 4.376875 2.715600 2.510805 2.135384 3.079324 15 O 2.056534 2.431966 2.630410 3.760489 4.091633 16 O 2.456180 2.867304 2.482595 4.178782 4.694264 17 H 2.723258 3.673152 3.367344 4.900797 5.277603 18 O 3.372214 1.442633 2.042502 2.351788 3.069927 19 O 4.006197 2.333447 2.322327 3.550469 4.374403 20 H 3.652483 2.476891 2.527099 3.875743 4.563525 11 12 13 14 15 11 C 0.000000 12 H 1.096245 0.000000 13 H 1.090396 1.760627 0.000000 14 H 1.091171 1.753825 1.775412 0.000000 15 O 4.995320 5.456808 5.810998 5.030523 0.000000 16 O 5.207432 5.836754 5.972548 4.974710 1.435993 17 H 6.015495 6.688311 6.709729 5.830085 1.857954 18 O 3.016201 3.005726 4.059907 3.138811 2.889612 19 O 4.045657 4.074958 5.118832 3.809388 2.869281 20 H 4.646373 4.782725 5.679654 4.484701 2.121404 16 17 18 19 20 16 O 0.000000 17 H 0.962742 0.000000 18 O 3.560828 4.423476 0.000000 19 O 3.212581 4.110056 1.432690 0.000000 20 H 2.607206 3.408787 1.874865 0.967251 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 -0.083134 2.481466 -1.001085 2 6 0 0.761574 1.795163 -1.022879 3 1 0 0.707694 1.215065 -1.941998 4 1 0 1.679684 2.379309 -1.017892 5 6 0 0.720425 0.880825 0.184487 6 1 0 0.774732 1.456246 1.112463 7 6 0 -0.506262 -0.028681 0.233662 8 1 0 -0.374761 -0.764576 1.031565 9 6 0 -1.777964 0.705380 0.420256 10 1 0 -1.813660 1.771324 0.238776 11 6 0 -3.044214 -0.030395 0.640455 12 1 0 -3.511287 -0.305023 -0.312527 13 1 0 -3.765313 0.573739 1.191819 14 1 0 -2.873235 -0.961257 1.183518 15 8 0 1.916943 0.099145 0.071808 16 8 0 2.087510 -0.610389 1.308556 17 1 0 2.887205 -0.182229 1.631106 18 8 0 -0.622140 -0.774331 -0.995878 19 8 0 0.166548 -1.964905 -0.881392 20 1 0 1.059832 -1.593972 -0.876386 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0603356 1.1409942 0.9962877 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 508.7850446396 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 = 508.7735741472 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.75D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-15-p213.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.001955 -0.000573 0.001632 Ang= 0.30 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) = -497.835747880 A.U. after 13 cycles NFock= 13 Conv=0.63D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7549, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000266984 -0.000012200 -0.000402852 2 6 0.000609824 -0.000999564 0.000049039 3 1 -0.000037971 -0.000078725 0.000028971 4 1 0.000046955 -0.000168341 -0.000207671 5 6 -0.002402649 0.000092849 -0.002066114 6 1 0.000137501 -0.000349612 0.000279553 7 6 0.002209225 0.000224107 -0.003652709 8 1 0.000314817 -0.000024378 0.000310503 9 6 0.000701314 -0.001157608 0.000935492 10 1 0.000013071 -0.000049523 0.000463361 11 6 0.000248410 -0.000146021 0.000081049 12 1 0.000111101 0.000130293 -0.000003874 13 1 0.000193590 0.000187521 -0.000097082 14 1 0.000055208 0.000034452 -0.000040389 15 8 0.002579771 0.002216382 0.005307835 16 8 -0.003020595 -0.003082399 -0.004237962 17 1 0.000374578 0.001548469 0.001660337 18 8 -0.002021082 0.003520560 0.003909181 19 8 0.000814536 -0.004303044 -0.001324416 20 1 -0.000660622 0.002416783 -0.000992251 ------------------------------------------------------------------- Cartesian Forces: Max 0.005307835 RMS 0.001708492 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006573186 RMS 0.001250567 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= -1.93D-03 DEPred=-2.03D-03 R= 9.51D-01 TightC=F SS= 1.41D+00 RLast= 1.55D-01 DXNew= 5.0454D-01 4.6440D-01 Trust test= 9.51D-01 RLast= 1.55D-01 DXMaxT set to 4.64D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00228 0.00406 0.00489 0.00576 0.00880 Eigenvalues --- 0.00883 0.00926 0.00939 0.01085 0.03984 Eigenvalues --- 0.04667 0.04941 0.05332 0.05654 0.05731 Eigenvalues --- 0.07167 0.07323 0.07658 0.08325 0.15478 Eigenvalues --- 0.15794 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16192 0.16654 0.18002 Eigenvalues --- 0.19289 0.19653 0.21945 0.23632 0.25001 Eigenvalues --- 0.28754 0.30096 0.33155 0.33333 0.33503 Eigenvalues --- 0.33844 0.33913 0.34008 0.34116 0.34296 Eigenvalues --- 0.34368 0.34604 0.35170 0.36687 0.37280 Eigenvalues --- 0.37834 0.40071 0.51683 0.52438 RFO step: Lambda=-1.34877223D-03 EMin= 2.27821512D-03 Quartic linear search produced a step of -0.04171. Iteration 1 RMS(Cart)= 0.07536670 RMS(Int)= 0.01018789 Iteration 2 RMS(Cart)= 0.01615112 RMS(Int)= 0.00071711 Iteration 3 RMS(Cart)= 0.00072991 RMS(Int)= 0.00001047 Iteration 4 RMS(Cart)= 0.00000134 RMS(Int)= 0.00001043 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05713 -0.00021 0.00046 -0.00501 -0.00455 2.05258 R2 2.05642 -0.00007 0.00043 -0.00424 -0.00381 2.05261 R3 2.05640 0.00005 0.00050 -0.00458 -0.00409 2.05231 R4 2.86307 0.00118 0.00096 -0.00529 -0.00433 2.85873 R5 2.06595 0.00041 0.00042 -0.00282 -0.00240 2.06355 R6 2.88725 0.00207 0.00100 -0.00255 -0.00155 2.88570 R7 2.70922 0.00020 0.00100 -0.00903 -0.00803 2.70120 R8 2.06619 0.00017 0.00037 -0.00300 -0.00264 2.06355 R9 2.79711 0.00181 0.00084 -0.00281 -0.00197 2.79514 R10 2.72618 -0.00068 0.00112 -0.01243 -0.01131 2.71487 R11 2.04444 -0.00002 0.00043 -0.00413 -0.00370 2.04074 R12 2.79861 0.00061 0.00082 -0.00604 -0.00522 2.79338 R13 2.07160 0.00008 0.00052 -0.00474 -0.00422 2.06739 R14 2.06055 -0.00002 0.00052 -0.00499 -0.00448 2.05607 R15 2.06202 0.00000 0.00047 -0.00449 -0.00401 2.05800 R16 2.71363 -0.00266 0.00196 -0.02556 -0.02360 2.69003 R17 1.81932 -0.00044 0.00093 -0.00969 -0.00876 1.81056 R18 2.70739 -0.00182 0.00199 -0.02361 -0.02162 2.68577 R19 1.82784 -0.00033 0.00091 -0.00925 -0.00834 1.81950 A1 1.89080 -0.00026 -0.00011 -0.00061 -0.00072 1.89008 A2 1.89248 -0.00036 -0.00018 0.00025 0.00006 1.89254 A3 1.92138 0.00058 0.00010 0.00278 0.00288 1.92426 A4 1.90901 -0.00016 -0.00017 0.00013 -0.00004 1.90897 A5 1.92839 -0.00010 0.00025 -0.00334 -0.00309 1.92531 A6 1.92114 0.00028 0.00010 0.00083 0.00092 1.92206 A7 1.93632 -0.00011 -0.00012 -0.00241 -0.00256 1.93376 A8 1.98964 -0.00024 0.00045 -0.00363 -0.00322 1.98642 A9 1.81702 0.00050 -0.00015 0.00769 0.00754 1.82457 A10 1.90274 -0.00004 0.00009 -0.00456 -0.00448 1.89825 A11 1.88834 -0.00032 -0.00021 -0.00180 -0.00200 1.88634 A12 1.92627 0.00022 -0.00010 0.00539 0.00529 1.93156 A13 1.90453 0.00002 -0.00006 -0.00250 -0.00260 1.90193 A14 1.98083 -0.00034 0.00040 -0.00383 -0.00348 1.97735 A15 1.92276 0.00056 -0.00005 0.00742 0.00736 1.93012 A16 1.92316 -0.00036 -0.00006 -0.00759 -0.00768 1.91549 A17 1.85850 -0.00028 -0.00033 0.00135 0.00104 1.85954 A18 1.87000 0.00041 0.00005 0.00567 0.00573 1.87573 A19 2.08959 0.00018 -0.00008 0.00191 0.00183 2.09142 A20 2.10244 -0.00014 0.00030 -0.00327 -0.00298 2.09946 A21 2.07858 -0.00004 -0.00022 0.00197 0.00174 2.08032 A22 1.93853 0.00010 0.00023 -0.00181 -0.00158 1.93695 A23 1.94482 0.00037 0.00004 0.00211 0.00215 1.94697 A24 1.94320 -0.00002 0.00017 -0.00177 -0.00161 1.94159 A25 1.87193 -0.00022 -0.00017 0.00050 0.00033 1.87226 A26 1.86053 -0.00014 -0.00013 -0.00017 -0.00030 1.86023 A27 1.90140 -0.00013 -0.00017 0.00116 0.00099 1.90239 A28 1.87638 0.00519 0.00041 0.01591 0.01632 1.89270 A29 1.73906 0.00411 0.00016 0.02289 0.02305 1.76211 A30 1.89357 0.00657 0.00045 0.02081 0.02126 1.91482 A31 1.76209 0.00440 0.00028 0.02356 0.02383 1.78592 D1 -1.05445 -0.00001 -0.00001 -0.00351 -0.00353 -1.05798 D2 1.10150 -0.00032 0.00035 -0.01421 -0.01386 1.08764 D3 -3.08186 0.00014 0.00038 -0.00451 -0.00414 -3.08599 D4 3.14101 0.00001 -0.00010 -0.00241 -0.00251 3.13850 D5 -0.98622 -0.00031 0.00026 -0.01311 -0.01284 -0.99906 D6 1.11361 0.00016 0.00029 -0.00341 -0.00312 1.11049 D7 1.03078 0.00009 -0.00011 -0.00094 -0.00106 1.02972 D8 -3.09646 -0.00023 0.00025 -0.01164 -0.01139 -3.10785 D9 -0.99663 0.00024 0.00028 -0.00194 -0.00167 -0.99830 D10 2.97520 0.00035 0.00028 -0.04623 -0.04597 2.92923 D11 -1.15603 -0.00034 0.00044 -0.06063 -0.06020 -1.21623 D12 0.94070 0.00035 0.00074 -0.05064 -0.04991 0.89080 D13 -1.13396 0.00001 0.00051 -0.05558 -0.05507 -1.18903 D14 1.01799 -0.00069 0.00067 -0.06998 -0.06930 0.94869 D15 3.11473 0.00001 0.00097 -0.05999 -0.05901 3.05572 D16 0.93778 -0.00028 0.00025 -0.05736 -0.05712 0.88066 D17 3.08973 -0.00097 0.00041 -0.07176 -0.07135 3.01839 D18 -1.09672 -0.00028 0.00071 -0.06177 -0.06106 -1.15777 D19 2.94990 -0.00026 -0.00081 -0.01202 -0.01285 2.93705 D20 0.88919 -0.00024 -0.00050 -0.01231 -0.01281 0.87638 D21 -1.19132 -0.00013 -0.00042 -0.00882 -0.00922 -1.20053 D22 0.29042 0.00021 0.00045 -0.01682 -0.01638 0.27404 D23 -3.02242 0.00024 0.00042 -0.01255 -0.01214 -3.03457 D24 2.43213 -0.00028 0.00062 -0.02855 -0.02791 2.40422 D25 -0.88072 -0.00025 0.00059 -0.02428 -0.02367 -0.90439 D26 -1.83598 -0.00057 0.00023 -0.02773 -0.02751 -1.86349 D27 1.13436 -0.00053 0.00019 -0.02346 -0.02327 1.11109 D28 1.51001 -0.00040 -0.00025 -0.03548 -0.03575 1.47427 D29 -0.55302 -0.00056 0.00004 -0.03722 -0.03719 -0.59021 D30 -2.61076 -0.00021 0.00025 -0.03193 -0.03167 -2.64242 D31 -1.50857 0.00006 -0.00009 0.00250 0.00240 -1.50617 D32 2.68866 0.00002 -0.00006 0.00167 0.00161 2.69027 D33 0.56196 -0.00006 0.00001 -0.00005 -0.00004 0.56192 D34 1.46284 0.00011 -0.00011 0.00675 0.00663 1.46947 D35 -0.62312 0.00007 -0.00008 0.00592 0.00584 -0.61728 D36 -2.74982 -0.00001 -0.00001 0.00419 0.00418 -2.74563 D37 -1.97996 -0.00010 -0.00301 0.01356 0.01055 -1.96941 D38 -1.20030 -0.00209 -0.00282 -0.27610 -0.27892 -1.47922 Item Value Threshold Converged? Maximum Force 0.006573 0.000450 NO RMS Force 0.001251 0.000300 NO Maximum Displacement 0.627815 0.001800 NO RMS Displacement 0.087156 0.001200 NO Predicted change in Energy=-7.617974D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.073793 -2.436859 -1.055419 2 6 0 -0.778011 -1.763309 -1.032080 3 1 0 -0.758570 -1.157676 -1.933548 4 1 0 -1.686249 -2.358595 -1.017462 5 6 0 -0.714271 -0.880784 0.194941 6 1 0 -0.736488 -1.481805 1.106372 7 6 0 0.511036 0.029577 0.236673 8 1 0 0.373671 0.773897 1.023789 9 6 0 1.776872 -0.703146 0.457078 10 1 0 1.809258 -1.773526 0.317602 11 6 0 3.040827 0.036179 0.659262 12 1 0 3.511283 0.276978 -0.298628 13 1 0 3.757568 -0.547079 1.233627 14 1 0 2.866843 0.983773 1.167021 15 8 0 -1.915605 -0.107864 0.143868 16 8 0 -2.078513 0.554370 1.393376 17 1 0 -2.857803 0.112713 1.733400 18 8 0 0.642416 0.756624 -0.995440 19 8 0 -0.166867 1.924142 -0.951741 20 1 0 -1.026292 1.588946 -1.227587 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.086179 0.000000 3 H 1.760752 1.086192 0.000000 4 H 1.762190 1.086037 1.772571 0.000000 5 C 2.146117 1.512777 2.146881 2.144432 0.000000 6 H 2.498405 2.157301 3.057231 2.486258 1.091983 7 C 2.818509 2.546726 2.780526 3.479121 1.527048 8 H 3.836925 3.462713 3.709283 4.268780 2.146759 9 C 2.862497 3.141491 3.514278 4.111932 2.511188 10 H 2.310203 2.918168 3.469969 3.787251 2.679595 11 C 4.226031 4.547781 4.752195 5.558021 3.893222 12 H 4.444545 4.806117 4.791955 5.871738 4.409006 13 H 4.730877 5.213839 5.549714 6.163127 4.602996 14 H 4.943794 5.066307 5.229048 6.055909 4.152817 15 O 3.289409 2.327546 2.599325 2.543046 1.429411 16 O 4.424531 3.598024 3.967590 3.801497 2.314534 17 H 4.782477 3.936098 4.412162 3.879065 2.819329 18 O 3.244267 2.892925 2.550951 3.889441 2.436947 19 O 4.368867 3.738615 3.288108 4.544742 3.079309 20 H 4.176953 3.367118 2.848507 4.007840 2.867143 6 7 8 9 10 6 H 0.000000 7 C 2.144055 0.000000 8 H 2.515446 1.091986 0.000000 9 C 2.710143 1.479123 2.114662 0.000000 10 H 2.681060 2.223311 3.008151 1.079914 0.000000 11 C 4.095399 2.564852 2.791205 1.478196 2.215519 12 H 4.807380 3.057652 3.440977 2.130708 2.735178 13 H 4.591998 3.444767 3.638649 2.133200 2.477738 14 H 4.366549 2.706634 2.506086 2.130200 3.072897 15 O 2.050475 2.432300 2.606251 3.753245 4.084019 16 O 2.455486 2.884291 2.489577 4.161971 4.657376 17 H 2.726835 3.687299 3.373890 4.875945 5.229133 18 O 3.365941 1.436649 2.037107 2.351112 3.080139 19 O 4.020047 2.336933 2.349034 3.558868 4.380531 20 H 3.867928 2.634210 2.773606 3.993684 4.661992 11 12 13 14 15 11 C 0.000000 12 H 1.094014 0.000000 13 H 1.088028 1.757138 0.000000 14 H 1.089047 1.750140 1.772381 0.000000 15 O 4.985237 5.458481 5.793563 5.011019 0.000000 16 O 5.197604 5.846849 5.941258 4.969122 1.423504 17 H 5.996120 6.687404 6.666950 5.818170 1.860915 18 O 3.001575 2.990987 4.046301 3.110613 2.930670 19 O 4.055741 4.082706 5.126789 3.817964 2.896116 20 H 4.744758 4.813918 5.788393 4.610518 2.356041 16 17 18 19 20 16 O 0.000000 17 H 0.958107 0.000000 18 O 3.626404 4.484721 0.000000 19 O 3.321181 4.210985 1.421249 0.000000 20 H 3.007817 3.781685 1.879159 0.962838 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 -0.044732 2.346590 -1.236098 2 6 0 0.797455 1.663748 -1.171034 3 1 0 0.762069 0.996201 -2.027154 4 1 0 1.714250 2.244962 -1.204989 5 6 0 0.730878 0.871312 0.115865 6 1 0 0.769054 1.534924 0.982230 7 6 0 -0.507022 -0.015434 0.230572 8 1 0 -0.374065 -0.704156 1.067482 9 6 0 -1.760378 0.749849 0.407333 10 1 0 -1.778482 1.808040 0.192577 11 6 0 -3.033173 0.045621 0.670234 12 1 0 -3.514718 -0.255313 -0.264871 13 1 0 -3.736817 0.678687 1.206812 14 1 0 -2.868768 -0.866156 1.242647 15 8 0 1.920521 0.078882 0.111305 16 8 0 2.083911 -0.495630 1.403436 17 1 0 2.872177 -0.042693 1.705850 18 8 0 -0.658733 -0.825805 -0.945966 19 8 0 0.133997 -1.999246 -0.825288 20 1 0 0.995912 -1.697268 -1.130195 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0406096 1.1242359 1.0064596 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 508.3998683970 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 = 508.3883645694 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.72D-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-p213.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999458 0.032379 -0.000867 0.005823 Ang= 3.77 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) = -497.835393280 A.U. after 14 cycles NFock= 14 Conv=0.77D-08 -V/T= 2.0056 = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7548, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.001393846 -0.000679202 -0.000336735 2 6 -0.000314221 -0.000102472 0.000255470 3 1 0.000022333 0.000158197 -0.001543510 4 1 -0.001216514 -0.000862205 -0.000195673 5 6 -0.002190447 0.001187019 0.001111538 6 1 0.000406702 -0.001079555 0.001285016 7 6 -0.002013845 0.000647659 -0.000593238 8 1 -0.000589535 0.000886730 0.001205573 9 6 0.000467576 -0.000214577 -0.000326483 10 1 -0.000316966 -0.001555300 0.000241051 11 6 0.000347881 -0.000257511 -0.000070570 12 1 0.000950248 0.000569456 -0.001241973 13 1 0.001198243 -0.000632020 0.000742678 14 1 -0.000031603 0.001299840 0.000682660 15 8 -0.001070731 -0.001844214 -0.001248587 16 8 0.003508634 0.003243286 -0.001196134 17 1 -0.003242902 -0.002137176 0.001557334 18 8 0.003091630 -0.000113222 -0.001653505 19 8 0.001551683 0.002262688 -0.000360130 20 1 -0.001952012 -0.000777422 0.001685217 ------------------------------------------------------------------- Cartesian Forces: Max 0.003508634 RMS 0.001358600 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004174950 RMS 0.001224363 Search for a local minimum. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 DE= 3.55D-04 DEPred=-7.62D-04 R=-4.65D-01 Trust test=-4.65D-01 RLast= 3.48D-01 DXMaxT set to 2.32D-01 ITU= -1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.64459. Iteration 1 RMS(Cart)= 0.05504362 RMS(Int)= 0.00349450 Iteration 2 RMS(Cart)= 0.00363150 RMS(Int)= 0.00001242 Iteration 3 RMS(Cart)= 0.00001977 RMS(Int)= 0.00000241 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000241 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05258 0.00152 0.00293 0.00000 0.00293 2.05551 R2 2.05261 0.00137 0.00246 0.00000 0.00246 2.05506 R3 2.05231 0.00149 0.00263 0.00000 0.00263 2.05495 R4 2.85873 0.00235 0.00279 0.00000 0.00279 2.86153 R5 2.06355 0.00166 0.00155 0.00000 0.00155 2.06509 R6 2.88570 0.00344 0.00100 0.00000 0.00100 2.88670 R7 2.70120 0.00031 0.00517 0.00000 0.00517 2.70637 R8 2.06355 0.00155 0.00170 0.00000 0.00170 2.06525 R9 2.79514 0.00264 0.00127 0.00000 0.00127 2.79641 R10 2.71487 0.00122 0.00729 0.00000 0.00729 2.72216 R11 2.04074 0.00150 0.00238 0.00000 0.00238 2.04313 R12 2.79338 0.00261 0.00337 0.00000 0.00337 2.79675 R13 2.06739 0.00162 0.00272 0.00000 0.00272 2.07010 R14 2.05607 0.00152 0.00288 0.00000 0.00288 2.05896 R15 2.05800 0.00145 0.00259 0.00000 0.00259 2.06059 R16 2.69003 0.00080 0.01521 0.00000 0.01521 2.70525 R17 1.81056 0.00417 0.00565 0.00000 0.00565 1.81621 R18 2.68577 0.00149 0.01394 0.00000 0.01394 2.69971 R19 1.81950 0.00153 0.00537 0.00000 0.00537 1.82488 A1 1.89008 -0.00055 0.00046 0.00000 0.00046 1.89054 A2 1.89254 0.00000 -0.00004 0.00000 -0.00004 1.89250 A3 1.92426 -0.00010 -0.00185 0.00000 -0.00185 1.92240 A4 1.90897 -0.00050 0.00003 0.00000 0.00003 1.90899 A5 1.92531 0.00095 0.00199 0.00000 0.00199 1.92730 A6 1.92206 0.00018 -0.00059 0.00000 -0.00059 1.92147 A7 1.93376 0.00005 0.00165 0.00000 0.00165 1.93541 A8 1.98642 0.00025 0.00207 0.00000 0.00208 1.98850 A9 1.82457 -0.00106 -0.00486 0.00000 -0.00486 1.81970 A10 1.89825 -0.00080 0.00289 0.00000 0.00289 1.90115 A11 1.88634 0.00031 0.00129 0.00000 0.00128 1.88763 A12 1.93156 0.00130 -0.00341 0.00000 -0.00341 1.92815 A13 1.90193 0.00010 0.00168 0.00000 0.00169 1.90362 A14 1.97735 -0.00131 0.00224 0.00000 0.00225 1.97960 A15 1.93012 0.00204 -0.00475 0.00000 -0.00474 1.92537 A16 1.91549 0.00056 0.00495 0.00000 0.00495 1.92044 A17 1.85954 -0.00074 -0.00067 0.00000 -0.00067 1.85886 A18 1.87573 -0.00063 -0.00369 0.00000 -0.00369 1.87204 A19 2.09142 -0.00066 -0.00118 0.00000 -0.00118 2.09024 A20 2.09946 0.00080 0.00192 0.00000 0.00192 2.10139 A21 2.08032 -0.00013 -0.00112 0.00000 -0.00112 2.07920 A22 1.93695 0.00044 0.00102 0.00000 0.00102 1.93797 A23 1.94697 0.00025 -0.00139 0.00000 -0.00139 1.94558 A24 1.94159 0.00013 0.00104 0.00000 0.00104 1.94263 A25 1.87226 -0.00033 -0.00021 0.00000 -0.00021 1.87205 A26 1.86023 -0.00030 0.00019 0.00000 0.00019 1.86043 A27 1.90239 -0.00024 -0.00064 0.00000 -0.00064 1.90176 A28 1.89270 0.00027 -0.01052 0.00000 -0.01052 1.88218 A29 1.76211 -0.00009 -0.01486 0.00000 -0.01486 1.74725 A30 1.91482 -0.00345 -0.01370 0.00000 -0.01370 1.90112 A31 1.78592 0.00037 -0.01536 0.00000 -0.01536 1.77056 D1 -1.05798 0.00007 0.00227 0.00000 0.00227 -1.05570 D2 1.08764 -0.00076 0.00893 0.00000 0.00893 1.09657 D3 -3.08599 0.00028 0.00267 0.00000 0.00267 -3.08333 D4 3.13850 0.00022 0.00162 0.00000 0.00162 3.14012 D5 -0.99906 -0.00061 0.00828 0.00000 0.00828 -0.99079 D6 1.11049 0.00042 0.00201 0.00000 0.00201 1.11250 D7 1.02972 0.00012 0.00068 0.00000 0.00068 1.03040 D8 -3.10785 -0.00072 0.00734 0.00000 0.00734 -3.10051 D9 -0.99830 0.00032 0.00108 0.00000 0.00107 -0.99722 D10 2.92923 0.00055 0.02963 0.00000 0.02963 2.95887 D11 -1.21623 0.00046 0.03880 0.00000 0.03880 -1.17743 D12 0.89080 0.00022 0.03217 0.00000 0.03217 0.92297 D13 -1.18903 0.00018 0.03550 0.00000 0.03550 -1.15354 D14 0.94869 0.00009 0.04467 0.00000 0.04467 0.99336 D15 3.05572 -0.00016 0.03804 0.00000 0.03804 3.09375 D16 0.88066 0.00083 0.03682 0.00000 0.03682 0.91748 D17 3.01839 0.00074 0.04599 0.00000 0.04599 3.06437 D18 -1.15777 0.00050 0.03936 0.00000 0.03936 -1.11842 D19 2.93705 0.00052 0.00828 0.00000 0.00829 2.94534 D20 0.87638 0.00086 0.00826 0.00000 0.00826 0.88464 D21 -1.20053 0.00089 0.00594 0.00000 0.00594 -1.19460 D22 0.27404 0.00030 0.01056 0.00000 0.01056 0.28460 D23 -3.03457 0.00039 0.00783 0.00000 0.00783 -3.02674 D24 2.40422 -0.00006 0.01799 0.00000 0.01799 2.42221 D25 -0.90439 0.00003 0.01526 0.00000 0.01525 -0.88913 D26 -1.86349 -0.00099 0.01773 0.00000 0.01773 -1.84575 D27 1.11109 -0.00090 0.01500 0.00000 0.01500 1.12609 D28 1.47427 0.00191 0.02304 0.00000 0.02305 1.49731 D29 -0.59021 0.00113 0.02397 0.00000 0.02397 -0.56624 D30 -2.64242 0.00116 0.02041 0.00000 0.02041 -2.62202 D31 -1.50617 0.00003 -0.00155 0.00000 -0.00155 -1.50772 D32 2.69027 -0.00001 -0.00104 0.00000 -0.00104 2.68923 D33 0.56192 0.00002 0.00003 0.00000 0.00003 0.56194 D34 1.46947 0.00008 -0.00427 0.00000 -0.00427 1.46520 D35 -0.61728 0.00003 -0.00376 0.00000 -0.00376 -0.62104 D36 -2.74563 0.00007 -0.00270 0.00000 -0.00270 -2.74833 D37 -1.96941 0.00047 -0.00680 0.00000 -0.00680 -1.97621 D38 -1.47922 0.00392 0.17979 0.00000 0.17979 -1.29943 Item Value Threshold Converged? Maximum Force 0.004175 0.000450 NO RMS Force 0.001224 0.000300 NO Maximum Displacement 0.401523 0.001800 NO RMS Displacement 0.056100 0.001200 NO Predicted change in Energy=-8.844171D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.083806 -2.472545 -1.010576 2 6 0 -0.764050 -1.791223 -1.020432 3 1 0 -0.722283 -1.206771 -1.936571 4 1 0 -1.678312 -2.379874 -1.009368 5 6 0 -0.716298 -0.881692 0.189296 6 1 0 -0.759341 -1.461424 1.114645 7 6 0 0.509278 0.029159 0.231775 8 1 0 0.374723 0.772175 1.021850 9 6 0 1.779295 -0.702636 0.435063 10 1 0 1.814679 -1.771190 0.274188 11 6 0 3.044080 0.036460 0.645752 12 1 0 3.512781 0.294336 -0.310194 13 1 0 3.763695 -0.556873 1.208992 14 1 0 2.871032 0.976096 1.171249 15 8 0 -1.915222 -0.104203 0.093685 16 8 0 -2.084404 0.595003 1.331359 17 1 0 -2.876822 0.163265 1.662082 18 8 0 0.630974 0.761748 -1.002551 19 8 0 -0.166254 1.944366 -0.920030 20 1 0 -1.056461 1.582380 -1.015110 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.087730 0.000000 3 H 1.763357 1.087492 0.000000 4 H 1.764554 1.087431 1.774786 0.000000 5 C 2.147247 1.514255 2.150586 2.146349 0.000000 6 H 2.499965 2.160404 3.062048 2.489877 1.092800 7 C 2.825417 2.550133 2.783162 3.482732 1.527577 8 H 3.839739 3.469688 3.724501 4.275068 2.149128 9 C 2.845546 3.126035 3.483776 4.105430 2.514050 10 H 2.266812 2.885531 3.412067 3.770808 2.684075 11 C 4.219212 4.540755 4.732812 5.556895 3.897666 12 H 4.461393 4.810954 4.778513 5.881130 4.417877 13 H 4.705089 5.195617 5.517330 6.153039 4.606042 14 H 4.941873 5.067085 5.228324 6.059221 4.157469 15 O 3.290068 2.326476 2.600134 2.539986 1.432149 16 O 4.426697 3.601157 3.972547 3.807073 2.314444 17 H 4.780786 3.934427 4.412408 3.878225 2.815831 18 O 3.280260 2.909309 2.564911 3.899056 2.436501 19 O 4.424910 3.784451 3.357408 4.581850 3.085410 20 H 4.212202 3.386257 2.956372 4.010759 2.763685 6 7 8 9 10 6 H 0.000000 7 C 2.147252 0.000000 8 H 2.506726 1.092885 0.000000 9 C 2.735373 1.479795 2.119484 0.000000 10 H 2.725418 2.224214 3.016816 1.081176 0.000000 11 C 4.114551 2.568395 2.794315 1.479977 2.217450 12 H 4.833620 3.063507 3.442395 2.134088 2.737052 13 H 4.613563 3.448132 3.645068 2.134960 2.479332 14 H 4.373136 2.712413 2.509077 2.133541 3.077041 15 O 2.054378 2.432088 2.621712 3.758207 4.089448 16 O 2.455942 2.873404 2.484851 4.173174 4.681808 17 H 2.724524 3.678239 3.369453 4.892320 5.261041 18 O 3.370162 1.440506 2.040582 2.351552 3.073597 19 O 4.011366 2.334741 2.331863 3.553597 4.376712 20 H 3.726779 2.533527 2.618000 3.919925 4.599149 11 12 13 14 15 11 C 0.000000 12 H 1.095452 0.000000 13 H 1.089554 1.759387 0.000000 14 H 1.090416 1.752516 1.774335 0.000000 15 O 4.991917 5.457578 5.805077 5.023586 0.000000 16 O 5.204169 5.840682 5.961715 4.972646 1.431554 17 H 6.008835 6.688354 6.694801 5.825757 1.859055 18 O 3.010985 3.000440 4.055074 3.128772 2.904258 19 O 4.049447 4.077964 5.121858 3.812624 2.878044 20 H 4.686445 4.799368 5.723368 4.535742 2.193504 16 17 18 19 20 16 O 0.000000 17 H 0.961095 0.000000 18 O 3.584440 4.445569 0.000000 19 O 3.250973 4.145697 1.428624 0.000000 20 H 2.745450 3.534821 1.876441 0.965682 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 -0.070004 2.440365 -1.077029 2 6 0 0.774032 1.754278 -1.070350 3 1 0 0.727090 1.145830 -1.970476 4 1 0 1.691571 2.337876 -1.076794 5 6 0 0.723774 0.877636 0.163320 6 1 0 0.771985 1.481604 1.072776 7 6 0 -0.506751 -0.024868 0.232498 8 1 0 -0.374663 -0.747278 1.041864 9 6 0 -1.772253 0.719204 0.418660 10 1 0 -1.802038 1.783267 0.229385 11 6 0 -3.040678 -0.006899 0.651480 12 1 0 -3.512815 -0.287560 -0.296323 13 1 0 -3.755798 0.605281 1.200085 14 1 0 -2.871747 -0.933132 1.201536 15 8 0 1.918156 0.091158 0.086155 16 8 0 2.086056 -0.575709 1.341721 17 1 0 2.881555 -0.139751 1.659250 18 8 0 -0.635113 -0.789441 -0.981589 19 8 0 0.155704 -1.973889 -0.869084 20 1 0 1.047706 -1.619569 -0.975536 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0537199 1.1348097 0.9999510 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 508.6398614436 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 = 508.6283684925 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.74D-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-p213.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999952 0.009588 -0.000266 0.001928 Ang= 1.12 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999732 -0.022799 0.000615 -0.003896 Ang= -2.65 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5024 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.835976294 A.U. after 10 cycles NFock= 10 Conv=0.61D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7548, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000319799 -0.000245245 -0.000365536 2 6 0.000282252 -0.000688577 0.000101935 3 1 0.000002740 -0.000003402 -0.000533214 4 1 -0.000401397 -0.000416977 -0.000204358 5 6 -0.002282390 0.000507183 -0.000933558 6 1 0.000220488 -0.000590612 0.000640698 7 6 0.000747649 0.000402905 -0.002480655 8 1 -0.000038150 0.000307712 0.000585068 9 6 0.000601892 -0.000858612 0.000490230 10 1 -0.000093565 -0.000591939 0.000382365 11 6 0.000279834 -0.000185537 0.000023791 12 1 0.000408484 0.000293679 -0.000441275 13 1 0.000550502 -0.000107199 0.000194124 14 1 0.000023554 0.000477684 0.000223601 15 8 0.001262958 0.000805197 0.002981887 16 8 -0.000641422 -0.000797565 -0.003374977 17 1 -0.000907965 0.000220946 0.001596103 18 8 -0.000412919 0.002389615 0.002006056 19 8 0.001085495 -0.002157853 -0.001433125 20 1 -0.001007839 0.001238595 0.000540839 ------------------------------------------------------------------- Cartesian Forces: Max 0.003374977 RMS 0.001053942 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003534641 RMS 0.000834160 Search for a local minimum. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 3 2 4 ITU= 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00251 0.00405 0.00491 0.00843 0.00861 Eigenvalues --- 0.00880 0.00925 0.01054 0.02369 0.03880 Eigenvalues --- 0.04647 0.04960 0.05305 0.05662 0.05721 Eigenvalues --- 0.07164 0.07325 0.07644 0.08289 0.13310 Eigenvalues --- 0.15801 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16011 0.16042 0.16808 0.18018 Eigenvalues --- 0.19337 0.19653 0.22018 0.23079 0.26007 Eigenvalues --- 0.28666 0.29904 0.33126 0.33333 0.33502 Eigenvalues --- 0.33852 0.33927 0.34009 0.34132 0.34295 Eigenvalues --- 0.34371 0.34764 0.35324 0.36378 0.37255 Eigenvalues --- 0.37452 0.39530 0.51730 0.52710 RFO step: Lambda=-5.23230795D-04 EMin= 2.51483836D-03 Quartic linear search produced a step of -0.00884. Iteration 1 RMS(Cart)= 0.02968632 RMS(Int)= 0.00051839 Iteration 2 RMS(Cart)= 0.00047973 RMS(Int)= 0.00001425 Iteration 3 RMS(Cart)= 0.00000040 RMS(Int)= 0.00001425 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05551 0.00040 0.00001 -0.00078 -0.00077 2.05475 R2 2.05506 0.00045 0.00001 -0.00033 -0.00032 2.05474 R3 2.05495 0.00056 0.00001 -0.00013 -0.00011 2.05483 R4 2.86153 0.00161 0.00001 0.00347 0.00348 2.86501 R5 2.06509 0.00085 0.00001 0.00145 0.00145 2.06655 R6 2.88670 0.00244 0.00000 0.00778 0.00779 2.89449 R7 2.70637 0.00029 0.00003 -0.00273 -0.00270 2.70367 R8 2.06525 0.00064 0.00001 0.00074 0.00074 2.06600 R9 2.79641 0.00212 0.00001 0.00540 0.00541 2.80182 R10 2.72216 -0.00023 0.00004 -0.00543 -0.00539 2.71677 R11 2.04313 0.00053 0.00001 -0.00010 -0.00008 2.04304 R12 2.79675 0.00132 0.00002 0.00167 0.00169 2.79844 R13 2.07010 0.00063 0.00001 0.00006 0.00008 2.07018 R14 2.05896 0.00052 0.00001 -0.00039 -0.00037 2.05859 R15 2.06059 0.00052 0.00001 -0.00021 -0.00020 2.06039 R16 2.70525 -0.00164 0.00007 -0.01443 -0.01436 2.69089 R17 1.81621 0.00120 0.00003 -0.00147 -0.00144 1.81477 R18 2.69971 -0.00086 0.00007 -0.01148 -0.01141 2.68829 R19 1.82488 0.00041 0.00003 -0.00278 -0.00276 1.82212 A1 1.89054 -0.00036 0.00000 -0.00303 -0.00303 1.88751 A2 1.89250 -0.00023 0.00000 -0.00083 -0.00083 1.89167 A3 1.92240 0.00033 -0.00001 0.00328 0.00327 1.92567 A4 1.90899 -0.00028 0.00000 -0.00178 -0.00178 1.90721 A5 1.92730 0.00027 0.00001 0.00007 0.00008 1.92737 A6 1.92147 0.00025 0.00000 0.00216 0.00216 1.92363 A7 1.93541 -0.00007 0.00001 -0.00549 -0.00551 1.92990 A8 1.98850 0.00000 0.00001 -0.00097 -0.00101 1.98749 A9 1.81970 -0.00013 -0.00002 0.00546 0.00542 1.82512 A10 1.90115 -0.00031 0.00001 -0.00717 -0.00718 1.89397 A11 1.88763 0.00001 0.00001 0.00049 0.00053 1.88815 A12 1.92815 0.00053 -0.00002 0.00850 0.00848 1.93663 A13 1.90362 0.00014 0.00001 -0.00224 -0.00226 1.90136 A14 1.97960 -0.00065 0.00001 -0.00303 -0.00308 1.97652 A15 1.92537 0.00069 -0.00002 0.00973 0.00970 1.93507 A16 1.92044 -0.00006 0.00002 -0.00767 -0.00766 1.91278 A17 1.85886 -0.00049 0.00000 -0.00397 -0.00395 1.85491 A18 1.87204 0.00037 -0.00002 0.00723 0.00720 1.87923 A19 2.09024 -0.00010 -0.00001 0.00056 0.00055 2.09079 A20 2.10139 0.00019 0.00001 -0.00023 -0.00023 2.10115 A21 2.07920 -0.00008 -0.00001 0.00070 0.00069 2.07989 A22 1.93797 0.00022 0.00000 0.00059 0.00059 1.93856 A23 1.94558 0.00033 -0.00001 0.00314 0.00313 1.94871 A24 1.94263 0.00003 0.00001 -0.00058 -0.00058 1.94205 A25 1.87205 -0.00026 0.00000 -0.00125 -0.00125 1.87080 A26 1.86043 -0.00020 0.00000 -0.00172 -0.00172 1.85871 A27 1.90176 -0.00017 0.00000 -0.00043 -0.00043 1.90132 A28 1.88218 0.00353 -0.00005 0.02073 0.02068 1.90286 A29 1.74725 0.00255 -0.00007 0.02535 0.02528 1.77253 A30 1.90112 0.00227 -0.00007 0.01784 0.01777 1.91889 A31 1.77056 0.00286 -0.00007 0.02759 0.02751 1.79807 D1 -1.05570 0.00003 0.00001 -0.00798 -0.00798 -1.06369 D2 1.09657 -0.00044 0.00004 -0.02251 -0.02246 1.07411 D3 -3.08333 0.00013 0.00001 -0.00897 -0.00896 -3.09229 D4 3.14012 0.00010 0.00001 -0.00635 -0.00635 3.13377 D5 -0.99079 -0.00037 0.00004 -0.02087 -0.02083 -1.01162 D6 1.11250 0.00020 0.00001 -0.00734 -0.00733 1.10517 D7 1.03040 0.00011 0.00000 -0.00558 -0.00558 1.02482 D8 -3.10051 -0.00036 0.00004 -0.02010 -0.02006 -3.12057 D9 -0.99722 0.00021 0.00001 -0.00657 -0.00656 -1.00378 D10 2.95887 0.00038 0.00014 0.02663 0.02677 2.98564 D11 -1.17743 -0.00004 0.00019 0.01296 0.01315 -1.16428 D12 0.92297 0.00049 0.00016 0.02718 0.02734 0.95031 D13 -1.15354 0.00004 0.00017 0.01321 0.01340 -1.14014 D14 0.99336 -0.00038 0.00022 -0.00046 -0.00022 0.99313 D15 3.09375 0.00015 0.00019 0.01376 0.01396 3.10772 D16 0.91748 0.00018 0.00018 0.01447 0.01464 0.93212 D17 3.06437 -0.00024 0.00022 0.00080 0.00102 3.06539 D18 -1.11842 0.00029 0.00019 0.01502 0.01521 -1.10321 D19 2.94534 0.00011 0.00004 0.01221 0.01222 2.95756 D20 0.88464 0.00026 0.00004 0.01552 0.01557 0.90020 D21 -1.19460 0.00032 0.00003 0.01899 0.01904 -1.17556 D22 0.28460 0.00012 0.00005 -0.02480 -0.02476 0.25984 D23 -3.02674 0.00017 0.00004 -0.01772 -0.01769 -3.04443 D24 2.42221 -0.00020 0.00009 -0.03558 -0.03547 2.38674 D25 -0.88913 -0.00014 0.00007 -0.02849 -0.02840 -0.91753 D26 -1.84575 -0.00060 0.00009 -0.04026 -0.04018 -1.88593 D27 1.12609 -0.00055 0.00007 -0.03318 -0.03311 1.09299 D28 1.49731 0.00048 0.00011 0.01920 0.01927 1.51659 D29 -0.56624 0.00022 0.00012 0.01897 0.01909 -0.54715 D30 -2.62202 0.00035 0.00010 0.02627 0.02641 -2.59561 D31 -1.50772 0.00005 -0.00001 0.00238 0.00237 -1.50535 D32 2.68923 0.00001 -0.00001 0.00148 0.00147 2.69070 D33 0.56194 -0.00003 0.00000 0.00023 0.00023 0.56217 D34 1.46520 0.00010 -0.00002 0.00940 0.00938 1.47458 D35 -0.62104 0.00006 -0.00002 0.00850 0.00848 -0.61256 D36 -2.74833 0.00002 -0.00001 0.00725 0.00724 -2.74109 D37 -1.97621 0.00013 -0.00003 0.03066 0.03063 -1.94558 D38 -1.29943 0.00082 0.00088 0.03762 0.03850 -1.26094 Item Value Threshold Converged? Maximum Force 0.003535 0.000450 NO RMS Force 0.000834 0.000300 NO Maximum Displacement 0.143460 0.001800 NO RMS Displacement 0.029754 0.001200 NO Predicted change in Energy=-2.660816D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.104803 -2.475584 -1.005327 2 6 0 -0.755008 -1.810106 -1.017195 3 1 0 -0.725039 -1.234514 -1.939183 4 1 0 -1.657831 -2.415943 -1.001448 5 6 0 -0.722890 -0.886432 0.184615 6 1 0 -0.760938 -1.462620 1.113300 7 6 0 0.504170 0.029182 0.230175 8 1 0 0.369838 0.763058 1.029324 9 6 0 1.775102 -0.705472 0.438237 10 1 0 1.804752 -1.777364 0.300351 11 6 0 3.044294 0.032873 0.630525 12 1 0 3.507839 0.276595 -0.331675 13 1 0 3.767664 -0.552023 1.197385 14 1 0 2.876776 0.980856 1.142428 15 8 0 -1.928218 -0.122273 0.083610 16 8 0 -2.119199 0.605408 1.292603 17 1 0 -2.889404 0.166411 1.661799 18 8 0 0.628655 0.779873 -0.989583 19 8 0 -0.136043 1.976335 -0.903212 20 1 0 -1.044429 1.658296 -0.961627 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.087325 0.000000 3 H 1.760960 1.087321 0.000000 4 H 1.763647 1.087371 1.773477 0.000000 5 C 2.150917 1.516098 2.152135 2.149480 0.000000 6 H 2.502836 2.158656 3.061205 2.487047 1.093570 7 C 2.821314 2.554299 2.795352 3.488520 1.531699 8 H 3.833908 3.474866 3.741802 4.282701 2.151373 9 C 2.829677 3.120890 3.490375 4.096758 2.517347 10 H 2.254358 2.879126 3.421993 3.753923 2.682560 11 C 4.196304 4.532797 4.734716 5.547072 3.903285 12 H 4.428199 4.795427 4.773341 5.863659 4.417947 13 H 4.687065 5.190540 5.521615 6.143701 4.615475 14 H 4.923785 5.063921 5.232328 6.057814 4.166746 15 O 3.295001 2.331733 2.603155 2.551741 1.430719 16 O 4.440628 3.609833 3.971579 3.821530 2.324414 17 H 4.801977 3.954653 4.428786 3.908736 2.825657 18 O 3.297373 2.936542 2.606143 3.929554 2.445811 19 O 4.459598 3.838392 3.424866 4.649473 3.118204 20 H 4.290875 3.480901 3.070175 4.120348 2.809430 6 7 8 9 10 6 H 0.000000 7 C 2.146132 0.000000 8 H 2.497869 1.093279 0.000000 9 C 2.731388 1.482658 2.116773 0.000000 10 H 2.709745 2.227116 3.007345 1.081131 0.000000 11 C 4.116960 2.571483 2.800879 1.480870 2.218656 12 H 4.830660 3.065765 3.454853 2.135322 2.742027 13 H 4.620010 3.453070 3.647315 2.137793 2.481765 14 H 4.382281 2.714250 2.518922 2.133840 3.076704 15 O 2.054102 2.441501 2.638038 3.765694 4.089176 16 O 2.480678 2.888400 2.507883 4.196894 4.696760 17 H 2.735866 3.685746 3.373229 4.900500 5.259934 18 O 3.373702 1.437652 2.035499 2.357808 3.096222 19 O 4.035248 2.342188 2.337232 3.555847 4.393803 20 H 3.758431 2.544123 2.601055 3.936594 4.638338 11 12 13 14 15 11 C 0.000000 12 H 1.095492 0.000000 13 H 1.089357 1.758449 0.000000 14 H 1.090311 1.751343 1.773815 0.000000 15 O 5.004903 5.466467 5.819643 5.042415 0.000000 16 O 5.237156 5.865999 6.000322 5.012313 1.423958 17 H 6.024129 6.701552 6.711810 5.846529 1.870267 18 O 3.003010 2.995969 4.050945 3.104821 2.916027 19 O 4.030377 4.061237 5.103335 3.775275 2.930847 20 H 4.679167 4.798862 5.718661 4.501314 2.245891 16 17 18 19 20 16 O 0.000000 17 H 0.960334 0.000000 18 O 3.576243 4.447798 0.000000 19 O 3.260974 4.175656 1.422584 0.000000 20 H 2.710213 3.537233 1.889873 0.964224 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 -0.088573 2.448160 -1.063914 2 6 0 0.765587 1.775342 -1.062842 3 1 0 0.726858 1.177450 -1.970197 4 1 0 1.673501 2.373721 -1.065749 5 6 0 0.730901 0.881905 0.161545 6 1 0 0.777742 1.480488 1.075547 7 6 0 -0.503563 -0.021891 0.234716 8 1 0 -0.371947 -0.736937 1.051199 9 6 0 -1.767407 0.728400 0.429743 10 1 0 -1.788688 1.796776 0.265536 11 6 0 -3.041890 0.005789 0.645387 12 1 0 -3.511574 -0.257669 -0.308599 13 1 0 -3.757911 0.610592 1.200567 14 1 0 -2.880110 -0.930659 1.179870 15 8 0 1.929355 0.105315 0.074538 16 8 0 2.119426 -0.593905 1.300353 17 1 0 2.894849 -0.152465 1.655446 18 8 0 -0.639543 -0.801368 -0.965604 19 8 0 0.115492 -2.001763 -0.852815 20 1 0 1.026246 -1.692959 -0.922774 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0445991 1.1357435 0.9868105 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 507.6700427050 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 507.6585570863 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.81D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-15-p213.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.000006 -0.003228 0.001617 Ang= 0.41 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5024 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.836055821 A.U. after 12 cycles NFock= 12 Conv=0.76D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7549, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000513863 -0.000205907 0.000197845 2 6 -0.000635108 0.000721605 0.000061297 3 1 -0.000086298 0.000364573 -0.000642455 4 1 -0.000551453 -0.000291824 -0.000087416 5 6 0.000247257 0.000305386 0.000932991 6 1 0.000282802 -0.000360156 0.000668758 7 6 -0.000483805 0.000753714 0.000245078 8 1 -0.000490934 0.000344225 0.000892252 9 6 0.000019099 0.000054881 -0.000394528 10 1 -0.000145304 -0.000510688 0.000430064 11 6 -0.000112544 -0.000015552 -0.000281588 12 1 0.000278035 0.000245927 -0.000485045 13 1 0.000343751 -0.000386508 0.000317477 14 1 -0.000025132 0.000573947 0.000300966 15 8 -0.000640902 -0.000191425 -0.002319832 16 8 0.002964320 0.001935284 0.000587693 17 1 -0.001546513 -0.001741524 0.000040411 18 8 -0.000063027 -0.001488924 -0.001507380 19 8 0.001488224 0.001985896 0.001591832 20 1 -0.001356332 -0.002092930 -0.000548422 ------------------------------------------------------------------- Cartesian Forces: Max 0.002964320 RMS 0.000927745 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003303752 RMS 0.000795529 Search for a local minimum. Step number 5 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 DE= -7.95D-05 DEPred=-2.66D-04 R= 2.99D-01 Trust test= 2.99D-01 RLast= 1.33D-01 DXMaxT set to 2.32D-01 ITU= 0 0 -1 1 0 Eigenvalues --- 0.00250 0.00401 0.00467 0.00769 0.00811 Eigenvalues --- 0.00880 0.00921 0.01054 0.02374 0.04253 Eigenvalues --- 0.04622 0.04940 0.05249 0.05651 0.05691 Eigenvalues --- 0.07145 0.07321 0.07607 0.08404 0.15745 Eigenvalues --- 0.15874 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16010 0.16047 0.16753 0.16922 0.18453 Eigenvalues --- 0.19596 0.20870 0.22072 0.24772 0.26295 Eigenvalues --- 0.28651 0.29768 0.32765 0.33331 0.33443 Eigenvalues --- 0.33852 0.33971 0.34014 0.34161 0.34299 Eigenvalues --- 0.34365 0.34933 0.35345 0.36362 0.37250 Eigenvalues --- 0.37660 0.39592 0.51995 0.54075 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-1.05762000D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.60003 0.39997 Iteration 1 RMS(Cart)= 0.02353696 RMS(Int)= 0.00027549 Iteration 2 RMS(Cart)= 0.00029324 RMS(Int)= 0.00000510 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000510 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05475 0.00053 0.00031 0.00100 0.00130 2.05605 R2 2.05474 0.00074 0.00013 0.00149 0.00162 2.05635 R3 2.05483 0.00062 0.00005 0.00142 0.00146 2.05629 R4 2.86501 0.00003 -0.00139 0.00226 0.00086 2.86588 R5 2.06655 0.00075 -0.00058 0.00229 0.00171 2.06826 R6 2.89449 -0.00074 -0.00312 0.00259 -0.00052 2.89397 R7 2.70367 -0.00053 0.00108 -0.00150 -0.00042 2.70324 R8 2.06600 0.00094 -0.00030 0.00230 0.00200 2.06800 R9 2.80182 0.00031 -0.00216 0.00349 0.00133 2.80315 R10 2.71677 -0.00043 0.00216 -0.00244 -0.00029 2.71648 R11 2.04304 0.00045 0.00003 0.00110 0.00113 2.04417 R12 2.79844 0.00060 -0.00067 0.00246 0.00178 2.80022 R13 2.07018 0.00060 -0.00003 0.00152 0.00149 2.07167 R14 2.05859 0.00060 0.00015 0.00130 0.00145 2.06004 R15 2.06039 0.00064 0.00008 0.00142 0.00150 2.06189 R16 2.69089 0.00044 0.00574 -0.00450 0.00124 2.69213 R17 1.81477 0.00205 0.00058 0.00246 0.00303 1.81780 R18 2.68829 -0.00010 0.00456 -0.00404 0.00052 2.68882 R19 1.82212 0.00200 0.00110 0.00164 0.00274 1.82486 A1 1.88751 0.00013 0.00121 -0.00112 0.00009 1.88761 A2 1.89167 0.00014 0.00033 0.00021 0.00055 1.89221 A3 1.92567 -0.00036 -0.00131 0.00001 -0.00130 1.92437 A4 1.90721 -0.00011 0.00071 -0.00133 -0.00062 1.90660 A5 1.92737 0.00008 -0.00003 0.00069 0.00065 1.92803 A6 1.92363 0.00012 -0.00086 0.00147 0.00061 1.92423 A7 1.92990 0.00008 0.00220 0.00078 0.00299 1.93290 A8 1.98749 0.00067 0.00040 0.00050 0.00091 1.98840 A9 1.82512 -0.00039 -0.00217 -0.00172 -0.00388 1.82124 A10 1.89397 -0.00013 0.00287 -0.00197 0.00091 1.89488 A11 1.88815 0.00051 -0.00021 0.00393 0.00371 1.89187 A12 1.93663 -0.00075 -0.00339 -0.00123 -0.00462 1.93201 A13 1.90136 -0.00036 0.00090 -0.00285 -0.00194 1.89942 A14 1.97652 0.00112 0.00123 0.00164 0.00289 1.97942 A15 1.93507 -0.00137 -0.00388 -0.00103 -0.00490 1.93017 A16 1.91278 -0.00018 0.00306 -0.00135 0.00172 1.91450 A17 1.85491 0.00059 0.00158 -0.00014 0.00142 1.85633 A18 1.87923 0.00019 -0.00288 0.00366 0.00079 1.88003 A19 2.09079 -0.00002 -0.00022 0.00018 -0.00004 2.09075 A20 2.10115 -0.00006 0.00009 0.00022 0.00031 2.10146 A21 2.07989 0.00009 -0.00028 0.00078 0.00050 2.08039 A22 1.93856 0.00014 -0.00024 0.00106 0.00082 1.93938 A23 1.94871 -0.00016 -0.00125 0.00077 -0.00049 1.94822 A24 1.94205 0.00010 0.00023 0.00019 0.00042 1.94247 A25 1.87080 0.00002 0.00050 -0.00053 -0.00003 1.87077 A26 1.85871 -0.00011 0.00069 -0.00120 -0.00051 1.85820 A27 1.90132 0.00000 0.00017 -0.00042 -0.00024 1.90108 A28 1.90286 -0.00299 -0.00827 0.00175 -0.00652 1.89634 A29 1.77253 -0.00196 -0.01011 0.00314 -0.00697 1.76556 A30 1.91889 -0.00330 -0.00711 -0.00164 -0.00875 1.91014 A31 1.79807 -0.00283 -0.01100 0.00102 -0.00998 1.78809 D1 -1.06369 0.00000 0.00319 -0.00602 -0.00283 -1.06651 D2 1.07411 0.00038 0.00898 -0.00765 0.00133 1.07545 D3 -3.09229 -0.00042 0.00358 -0.01004 -0.00646 -3.09874 D4 3.13377 0.00001 0.00254 -0.00507 -0.00253 3.13124 D5 -1.01162 0.00039 0.00833 -0.00670 0.00163 -1.00999 D6 1.10517 -0.00041 0.00293 -0.00910 -0.00616 1.09901 D7 1.02482 0.00002 0.00223 -0.00482 -0.00259 1.02223 D8 -3.12057 0.00040 0.00802 -0.00645 0.00157 -3.11900 D9 -1.00378 -0.00041 0.00263 -0.00884 -0.00622 -1.01000 D10 2.98564 -0.00064 -0.01071 -0.00856 -0.01926 2.96638 D11 -1.16428 -0.00038 -0.00526 -0.01124 -0.01649 -1.18077 D12 0.95031 -0.00035 -0.01093 -0.00609 -0.01702 0.93328 D13 -1.14014 -0.00017 -0.00536 -0.00869 -0.01405 -1.15419 D14 0.99313 0.00009 0.00009 -0.01137 -0.01128 0.98185 D15 3.10772 0.00012 -0.00559 -0.00622 -0.01181 3.09590 D16 0.93212 -0.00006 -0.00586 -0.00583 -0.01168 0.92044 D17 3.06539 0.00020 -0.00041 -0.00851 -0.00891 3.05648 D18 -1.10321 0.00023 -0.00608 -0.00336 -0.00944 -1.11265 D19 2.95756 0.00000 -0.00489 0.01296 0.00807 2.96564 D20 0.90020 -0.00013 -0.00623 0.01110 0.00487 0.90508 D21 -1.17556 0.00014 -0.00761 0.01179 0.00418 -1.17137 D22 0.25984 -0.00058 0.00990 -0.02940 -0.01949 0.24035 D23 -3.04443 -0.00050 0.00708 -0.02091 -0.01383 -3.05826 D24 2.38674 -0.00042 0.01419 -0.03292 -0.01873 2.36800 D25 -0.91753 -0.00033 0.01136 -0.02443 -0.01308 -0.93061 D26 -1.88593 0.00029 0.01607 -0.03179 -0.01572 -1.90165 D27 1.09299 0.00037 0.01324 -0.02331 -0.01007 1.08292 D28 1.51659 -0.00103 -0.00771 -0.01747 -0.02517 1.49142 D29 -0.54715 -0.00021 -0.00763 -0.01343 -0.02106 -0.56821 D30 -2.59561 -0.00039 -0.01056 -0.01360 -0.02418 -2.61979 D31 -1.50535 -0.00001 -0.00095 0.00041 -0.00054 -1.50589 D32 2.69070 -0.00003 -0.00059 -0.00015 -0.00074 2.68996 D33 0.56217 0.00001 -0.00009 -0.00028 -0.00037 0.56180 D34 1.47458 0.00006 -0.00375 0.00878 0.00503 1.47961 D35 -0.61256 0.00004 -0.00339 0.00823 0.00483 -0.60773 D36 -2.74109 0.00008 -0.00290 0.00809 0.00520 -2.73589 D37 -1.94558 0.00038 -0.01225 0.06431 0.05206 -1.89352 D38 -1.26094 -0.00055 -0.01540 0.01595 0.00055 -1.26038 Item Value Threshold Converged? Maximum Force 0.003304 0.000450 NO RMS Force 0.000796 0.000300 NO Maximum Displacement 0.105779 0.001800 NO RMS Displacement 0.023605 0.001200 NO Predicted change in Energy=-1.236676D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.096189 -2.462390 -1.025129 2 6 0 -0.762197 -1.793861 -1.029486 3 1 0 -0.731807 -1.209088 -1.946679 4 1 0 -1.667771 -2.397082 -1.018672 5 6 0 -0.724105 -0.882437 0.182041 6 1 0 -0.765055 -1.465566 1.107331 7 6 0 0.504785 0.029882 0.234547 8 1 0 0.363149 0.767730 1.030217 9 6 0 1.774934 -0.704251 0.453935 10 1 0 1.801468 -1.779293 0.336815 11 6 0 3.046402 0.034651 0.636044 12 1 0 3.512091 0.263438 -0.329680 13 1 0 3.768242 -0.543920 1.212739 14 1 0 2.880952 0.991300 1.133999 15 8 0 -1.923652 -0.109516 0.082075 16 8 0 -2.101702 0.614419 1.296051 17 1 0 -2.845732 0.145104 1.685264 18 8 0 0.634989 0.773512 -0.988755 19 8 0 -0.159365 1.951606 -0.913712 20 1 0 -1.056920 1.602320 -0.983843 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088015 0.000000 3 H 1.762270 1.088176 0.000000 4 H 1.765180 1.088144 1.774417 0.000000 5 C 2.150905 1.516556 2.153650 2.150899 0.000000 6 H 2.506548 2.161891 3.064941 2.490484 1.094476 7 C 2.822260 2.555203 2.796776 3.490088 1.531422 8 H 3.837889 3.474267 3.737466 4.282362 2.150483 9 C 2.845500 3.134458 3.507359 4.109315 2.520094 10 H 2.286808 2.905059 3.457884 3.775530 2.684552 11 C 4.206954 4.541241 4.742595 5.556513 3.906903 12 H 4.425175 4.794971 4.774274 5.863792 4.418172 13 H 4.708774 5.207188 5.538485 6.161465 4.621483 14 H 4.934037 5.070535 5.233003 6.066796 4.172955 15 O 3.292670 2.328425 2.597190 2.551486 1.430494 16 O 4.436818 3.605858 3.964479 3.823007 2.319347 17 H 4.774950 3.933264 4.415147 3.893786 2.795858 18 O 3.280654 2.923216 2.591612 3.918708 2.441325 19 O 4.422791 3.795435 3.374122 4.604063 3.090535 20 H 4.225309 3.409251 2.989443 4.045933 2.764792 6 7 8 9 10 6 H 0.000000 7 C 2.147233 0.000000 8 H 2.503279 1.094336 0.000000 9 C 2.730947 1.483361 2.119426 0.000000 10 H 2.697991 2.228219 3.006143 1.081729 0.000000 11 C 4.123101 2.573138 2.809381 1.481813 2.220313 12 H 4.832021 3.068679 3.466910 2.137332 2.746488 13 H 4.627237 3.454889 3.653546 2.138870 2.482255 14 H 4.396620 2.716526 2.529839 2.135569 3.078470 15 O 2.057272 2.437208 2.626403 3.764509 4.090179 16 O 2.479633 2.874413 2.483881 4.180473 4.678111 17 H 2.693971 3.652919 3.333717 4.856761 5.207502 18 O 3.371523 1.437500 2.037198 2.358943 3.103969 19 O 4.016035 2.335084 2.335260 3.558868 4.396394 20 H 3.724261 2.529024 2.601841 3.925159 4.620587 11 12 13 14 15 11 C 0.000000 12 H 1.096281 0.000000 13 H 1.090126 1.759686 0.000000 14 H 1.091106 1.752278 1.774932 0.000000 15 O 5.002909 5.464059 5.819344 5.040095 0.000000 16 O 5.222520 5.854986 5.983722 4.999514 1.424613 17 H 5.985842 6.670526 6.666534 5.815054 1.866889 18 O 3.000133 2.995375 4.049626 3.098043 2.910852 19 O 4.043933 4.082963 5.116202 3.789305 2.890073 20 H 4.681759 4.805871 5.719572 4.512808 2.194946 16 17 18 19 20 16 O 0.000000 17 H 0.961937 0.000000 18 O 3.568631 4.434037 0.000000 19 O 3.231686 4.151469 1.422861 0.000000 20 H 2.695448 3.528096 1.884012 0.965673 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 -0.083247 2.437415 -1.078092 2 6 0 0.772077 1.765068 -1.066004 3 1 0 0.740573 1.160140 -1.969993 4 1 0 1.680382 2.364267 -1.067002 5 6 0 0.727755 0.881059 0.165460 6 1 0 0.769798 1.484476 1.077599 7 6 0 -0.505383 -0.024280 0.236067 8 1 0 -0.368478 -0.744844 1.048234 9 6 0 -1.772532 0.720314 0.436752 10 1 0 -1.793948 1.792587 0.295658 11 6 0 -3.047675 -0.008570 0.632987 12 1 0 -3.512762 -0.256712 -0.328237 13 1 0 -3.767840 0.585979 1.195344 14 1 0 -2.887451 -0.954623 1.152433 15 8 0 1.923922 0.100668 0.084905 16 8 0 2.096593 -0.596826 1.315030 17 1 0 2.842098 -0.122332 1.695029 18 8 0 -0.636906 -0.794396 -0.970594 19 8 0 0.151921 -1.974114 -0.867887 20 1 0 1.051183 -1.630554 -0.944166 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0568509 1.1351971 0.9944463 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 508.4120525151 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 = 508.4005467806 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.80D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-15-p213.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.002160 0.003026 -0.001620 Ang= -0.46 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5024 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.836184254 A.U. after 12 cycles NFock= 12 Conv=0.91D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7549, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000258632 -0.000015752 0.000056732 2 6 -0.000106547 0.000071620 0.000143596 3 1 0.000001747 0.000094034 -0.000037527 4 1 -0.000109128 -0.000030327 0.000012332 5 6 0.000619255 -0.000174341 -0.000194260 6 1 -0.000072391 -0.000160867 0.000097079 7 6 0.000203243 0.000336765 -0.000123406 8 1 -0.000146079 -0.000078596 0.000339263 9 6 -0.000077523 0.000107130 -0.000494993 10 1 -0.000216850 -0.000181217 0.000399040 11 6 -0.000060055 -0.000025655 -0.000262895 12 1 0.000011269 0.000090706 -0.000054481 13 1 0.000006697 -0.000113358 0.000051445 14 1 -0.000036333 0.000106576 0.000058050 15 8 -0.000281928 -0.000169657 -0.000457354 16 8 0.000245103 0.000526122 0.000393815 17 1 -0.000537581 -0.000259455 0.000188532 18 8 0.000637339 -0.001074315 -0.000205825 19 8 0.000152849 0.001354084 0.000262130 20 1 -0.000491722 -0.000403497 -0.000171273 ------------------------------------------------------------------- Cartesian Forces: Max 0.001354084 RMS 0.000334585 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000980685 RMS 0.000238535 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= -1.28D-04 DEPred=-1.24D-04 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 9.09D-02 DXNew= 3.9051D-01 2.7275D-01 Trust test= 1.04D+00 RLast= 9.09D-02 DXMaxT set to 2.73D-01 ITU= 1 0 0 -1 1 0 Eigenvalues --- 0.00244 0.00379 0.00469 0.00624 0.00860 Eigenvalues --- 0.00880 0.00918 0.01207 0.02482 0.04247 Eigenvalues --- 0.04659 0.04933 0.05447 0.05648 0.05694 Eigenvalues --- 0.07146 0.07314 0.07725 0.08418 0.15739 Eigenvalues --- 0.15885 0.15993 0.16000 0.16000 0.16000 Eigenvalues --- 0.16013 0.16088 0.16404 0.16856 0.18506 Eigenvalues --- 0.19670 0.21864 0.22159 0.24793 0.26325 Eigenvalues --- 0.28699 0.30059 0.33310 0.33345 0.33659 Eigenvalues --- 0.33868 0.33946 0.34008 0.34217 0.34301 Eigenvalues --- 0.34365 0.35016 0.35445 0.36544 0.37396 Eigenvalues --- 0.37999 0.43327 0.51650 0.52406 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-1.24297151D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.87908 0.03070 0.09022 Iteration 1 RMS(Cart)= 0.01751114 RMS(Int)= 0.00015076 Iteration 2 RMS(Cart)= 0.00019803 RMS(Int)= 0.00000235 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000235 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05605 0.00021 -0.00009 0.00097 0.00088 2.05693 R2 2.05635 0.00008 -0.00017 0.00086 0.00070 2.05705 R3 2.05629 0.00011 -0.00017 0.00087 0.00070 2.05700 R4 2.86588 -0.00021 -0.00042 0.00020 -0.00021 2.86566 R5 2.06826 0.00017 -0.00034 0.00152 0.00118 2.06944 R6 2.89397 0.00005 -0.00064 0.00125 0.00061 2.89457 R7 2.70324 0.00053 0.00030 0.00010 0.00040 2.70364 R8 2.06800 0.00021 -0.00031 0.00165 0.00135 2.06934 R9 2.80315 -0.00036 -0.00065 0.00053 -0.00012 2.80303 R10 2.71648 0.00006 0.00052 -0.00145 -0.00093 2.71555 R11 2.04417 0.00013 -0.00013 0.00080 0.00067 2.04484 R12 2.80022 -0.00006 -0.00037 0.00085 0.00048 2.80070 R13 2.07167 0.00007 -0.00019 0.00083 0.00064 2.07231 R14 2.06004 0.00009 -0.00014 0.00077 0.00063 2.06067 R15 2.06189 0.00013 -0.00016 0.00094 0.00077 2.06266 R16 2.69213 0.00067 0.00115 -0.00131 -0.00017 2.69196 R17 1.81780 0.00062 -0.00024 0.00208 0.00185 1.81964 R18 2.68882 0.00098 0.00097 -0.00030 0.00066 2.68948 R19 1.82486 0.00061 -0.00008 0.00159 0.00151 1.82636 A1 1.88761 0.00007 0.00026 -0.00059 -0.00033 1.88728 A2 1.89221 0.00011 0.00001 0.00115 0.00116 1.89337 A3 1.92437 -0.00016 -0.00014 -0.00106 -0.00120 1.92318 A4 1.90660 0.00004 0.00024 -0.00034 -0.00011 1.90649 A5 1.92803 -0.00007 -0.00009 -0.00018 -0.00027 1.92776 A6 1.92423 0.00002 -0.00027 0.00103 0.00076 1.92499 A7 1.93290 0.00007 0.00014 -0.00076 -0.00062 1.93227 A8 1.98840 -0.00043 -0.00002 -0.00206 -0.00207 1.98633 A9 1.82124 -0.00003 -0.00002 -0.00109 -0.00111 1.82013 A10 1.89488 0.00014 0.00054 -0.00020 0.00033 1.89521 A11 1.89187 -0.00014 -0.00050 0.00185 0.00135 1.89322 A12 1.93201 0.00041 -0.00021 0.00248 0.00227 1.93428 A13 1.89942 0.00007 0.00044 -0.00003 0.00041 1.89983 A14 1.97942 -0.00047 -0.00007 -0.00290 -0.00297 1.97645 A15 1.93017 0.00038 -0.00028 0.00086 0.00058 1.93074 A16 1.91450 0.00020 0.00048 0.00033 0.00081 1.91531 A17 1.85633 0.00005 0.00018 0.00280 0.00298 1.85931 A18 1.88003 -0.00019 -0.00075 -0.00068 -0.00143 1.87860 A19 2.09075 -0.00010 -0.00005 -0.00028 -0.00033 2.09042 A20 2.10146 -0.00007 -0.00002 -0.00003 -0.00006 2.10141 A21 2.08039 0.00017 -0.00012 0.00174 0.00161 2.08200 A22 1.93938 0.00007 -0.00015 0.00093 0.00078 1.94016 A23 1.94822 -0.00012 -0.00022 -0.00028 -0.00050 1.94772 A24 1.94247 -0.00002 0.00000 -0.00017 -0.00017 1.94230 A25 1.87077 0.00005 0.00012 0.00025 0.00037 1.87114 A26 1.85820 -0.00003 0.00022 -0.00076 -0.00054 1.85766 A27 1.90108 0.00005 0.00007 0.00002 0.00009 1.90116 A28 1.89634 0.00043 -0.00108 0.00222 0.00114 1.89748 A29 1.76556 -0.00005 -0.00144 0.00108 -0.00036 1.76520 A30 1.91014 0.00009 -0.00055 -0.00111 -0.00165 1.90849 A31 1.78809 -0.00038 -0.00128 -0.00186 -0.00314 1.78495 D1 -1.06651 -0.00007 0.00106 -0.00744 -0.00638 -1.07289 D2 1.07545 -0.00016 0.00187 -0.00981 -0.00795 1.06750 D3 -3.09874 0.00008 0.00159 -0.00865 -0.00706 -3.10580 D4 3.13124 -0.00001 0.00088 -0.00592 -0.00504 3.12620 D5 -1.00999 -0.00010 0.00168 -0.00829 -0.00661 -1.01659 D6 1.09901 0.00014 0.00141 -0.00712 -0.00572 1.09329 D7 1.02223 -0.00003 0.00082 -0.00604 -0.00523 1.01701 D8 -3.11900 -0.00011 0.00162 -0.00841 -0.00679 -3.12579 D9 -1.01000 0.00013 0.00134 -0.00725 -0.00590 -1.01590 D10 2.96638 0.00011 -0.00009 -0.00672 -0.00681 2.95957 D11 -1.18077 0.00010 0.00081 -0.00829 -0.00748 -1.18825 D12 0.93328 -0.00021 -0.00041 -0.01058 -0.01099 0.92230 D13 -1.15419 0.00000 0.00049 -0.00931 -0.00882 -1.16301 D14 0.98185 -0.00002 0.00138 -0.01088 -0.00950 0.97235 D15 3.09590 -0.00032 0.00017 -0.01317 -0.01300 3.08290 D16 0.92044 0.00015 0.00009 -0.00571 -0.00562 0.91483 D17 3.05648 0.00014 0.00099 -0.00728 -0.00629 3.05019 D18 -1.11265 -0.00017 -0.00023 -0.00957 -0.00979 -1.12244 D19 2.96564 -0.00007 -0.00208 -0.00629 -0.00837 2.95727 D20 0.90508 -0.00006 -0.00199 -0.00572 -0.00771 0.89737 D21 -1.17137 -0.00038 -0.00222 -0.00807 -0.01029 -1.18167 D22 0.24035 -0.00017 0.00459 -0.03750 -0.03291 0.20745 D23 -3.05826 -0.00010 0.00327 -0.02679 -0.02352 -3.08179 D24 2.36800 -0.00026 0.00547 -0.03930 -0.03384 2.33417 D25 -0.93061 -0.00019 0.00414 -0.02860 -0.02446 -0.95507 D26 -1.90165 -0.00020 0.00553 -0.03620 -0.03067 -1.93232 D27 1.08292 -0.00013 0.00420 -0.02549 -0.02129 1.06163 D28 1.49142 0.00033 0.00130 0.00513 0.00644 1.49786 D29 -0.56821 0.00002 0.00082 0.00308 0.00390 -0.56431 D30 -2.61979 -0.00014 0.00054 0.00160 0.00214 -2.61764 D31 -1.50589 0.00001 -0.00015 0.00001 -0.00014 -1.50603 D32 2.68996 -0.00002 -0.00004 -0.00075 -0.00079 2.68917 D33 0.56180 0.00001 0.00002 -0.00045 -0.00043 0.56137 D34 1.47961 0.00006 -0.00145 0.01047 0.00902 1.48863 D35 -0.60773 0.00003 -0.00135 0.00972 0.00837 -0.59936 D36 -2.73589 0.00006 -0.00128 0.01002 0.00874 -2.72716 D37 -1.89352 -0.00017 -0.00906 0.00563 -0.00343 -1.89695 D38 -1.26038 -0.00020 -0.00354 -0.00397 -0.00751 -1.26789 Item Value Threshold Converged? Maximum Force 0.000981 0.000450 NO RMS Force 0.000239 0.000300 YES Maximum Displacement 0.084653 0.001800 NO RMS Displacement 0.017525 0.001200 NO Predicted change in Energy=-2.989328D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.105753 -2.445988 -1.033190 2 6 0 -0.758974 -1.784898 -1.032229 3 1 0 -0.734998 -1.194400 -1.946377 4 1 0 -1.660093 -2.395449 -1.023261 5 6 0 -0.724637 -0.880015 0.184161 6 1 0 -0.764348 -1.469199 1.106403 7 6 0 0.503648 0.033406 0.240837 8 1 0 0.358461 0.772693 1.035511 9 6 0 1.770986 -0.703280 0.467388 10 1 0 1.788250 -1.781821 0.381611 11 6 0 3.048059 0.032065 0.625107 12 1 0 3.509298 0.237739 -0.348307 13 1 0 3.770103 -0.538459 1.210132 14 1 0 2.891144 1.000613 1.103329 15 8 0 -1.926717 -0.110450 0.085736 16 8 0 -2.116621 0.598898 1.306406 17 1 0 -2.864197 0.123376 1.683519 18 8 0 0.642282 0.771770 -0.984148 19 8 0 -0.147148 1.953897 -0.914093 20 1 0 -1.045356 1.606058 -0.993434 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088482 0.000000 3 H 1.762738 1.088544 0.000000 4 H 1.766597 1.088517 1.774954 0.000000 5 C 2.150294 1.516442 2.153633 2.151624 0.000000 6 H 2.507798 2.161815 3.065264 2.489130 1.095101 7 C 2.815824 2.553653 2.797438 3.489851 1.531742 8 H 3.834487 3.473540 3.735875 4.283716 2.151590 9 C 2.839326 3.133600 3.513889 4.105823 2.517854 10 H 2.296428 2.913298 3.483012 3.773762 2.677096 11 C 4.189017 4.532285 4.735848 5.547670 3.906348 12 H 4.388118 4.772520 4.755933 5.840535 4.411247 13 H 4.700918 5.205221 5.539832 6.158205 4.622982 14 H 4.919571 5.063895 5.221847 6.063776 4.177978 15 O 3.292062 2.327499 2.593188 2.553857 1.430705 16 O 4.436664 3.604844 3.963003 3.821240 2.320396 17 H 4.775221 3.930491 4.409780 3.888573 2.798676 18 O 3.262551 2.915885 2.586235 3.915832 2.441681 19 O 4.408757 3.790367 3.364960 4.606271 3.093656 20 H 4.212566 3.403249 2.974389 4.048562 2.769503 6 7 8 9 10 6 H 0.000000 7 C 2.148219 0.000000 8 H 2.508347 1.095048 0.000000 9 C 2.724499 1.483300 2.120492 0.000000 10 H 2.671856 2.228244 2.999570 1.082084 0.000000 11 C 4.125517 2.573264 2.819733 1.482067 2.221844 12 H 4.826373 3.069653 3.482657 2.138364 2.751982 13 H 4.630150 3.454894 3.659086 2.138996 2.481962 14 H 4.411644 2.716526 2.543821 2.135983 3.078829 15 O 2.058899 2.439555 2.627557 3.764322 4.084361 16 O 2.479045 2.884619 2.495921 4.184866 4.665949 17 H 2.697911 3.664943 3.350679 4.862845 5.193265 18 O 3.372085 1.437007 2.039504 2.357266 3.114381 19 O 4.022553 2.333599 2.334917 3.556448 4.402295 20 H 3.734366 2.529046 2.604192 3.924134 4.625775 11 12 13 14 15 11 C 0.000000 12 H 1.096621 0.000000 13 H 1.090459 1.760465 0.000000 14 H 1.091514 1.752523 1.775590 0.000000 15 O 5.005959 5.464420 5.822476 5.047944 0.000000 16 O 5.240170 5.875327 5.996363 5.027954 1.424525 17 H 6.006941 6.690503 6.684015 5.850650 1.867204 18 O 2.987411 2.984838 4.039162 3.076898 2.919370 19 O 4.033847 4.078592 5.105784 3.769610 2.903111 20 H 4.674737 4.799308 5.713432 4.501000 2.210838 16 17 18 19 20 16 O 0.000000 17 H 0.962915 0.000000 18 O 3.589996 4.453342 0.000000 19 O 3.262738 4.180998 1.423212 0.000000 20 H 2.729697 3.559860 1.882617 0.966470 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 -0.090157 2.409173 -1.112548 2 6 0 0.769528 1.741846 -1.092316 3 1 0 0.738433 1.122079 -1.986661 4 1 0 1.675276 2.345429 -1.105636 5 6 0 0.731840 0.877364 0.153014 6 1 0 0.778683 1.495961 1.055450 7 6 0 -0.503171 -0.024269 0.242680 8 1 0 -0.361303 -0.738365 1.060647 9 6 0 -1.764224 0.729114 0.448437 10 1 0 -1.773553 1.804389 0.327589 11 6 0 -3.046378 0.009124 0.633414 12 1 0 -3.511973 -0.224608 -0.331556 13 1 0 -3.762381 0.603932 1.201432 14 1 0 -2.895435 -0.944505 1.142543 15 8 0 1.927758 0.095795 0.076559 16 8 0 2.115798 -0.574842 1.319201 17 1 0 2.868046 -0.093040 1.678636 18 8 0 -0.650940 -0.801066 -0.957211 19 8 0 0.129699 -1.986308 -0.850738 20 1 0 1.030287 -1.648145 -0.943747 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0598662 1.1313003 0.9930940 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 508.1685283958 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 = 508.1570129066 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.81D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-15-p213.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999978 0.005917 -0.002410 0.001514 Ang= 0.75 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) = -497.836220563 A.U. after 11 cycles NFock= 11 Conv=0.87D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7549, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000002552 0.000101344 -0.000049060 2 6 0.000009157 -0.000217869 -0.000085875 3 1 0.000013762 -0.000086437 0.000157384 4 1 0.000133022 0.000101340 0.000052951 5 6 0.000253334 -0.000228135 -0.000103482 6 1 -0.000153724 0.000223668 -0.000179365 7 6 0.000155253 -0.000171447 0.000037823 8 1 -0.000105619 -0.000108426 -0.000097966 9 6 0.000198065 -0.000028479 -0.000378274 10 1 -0.000157282 0.000090060 0.000421296 11 6 0.000058939 -0.000051411 -0.000201245 12 1 -0.000108006 0.000020703 0.000161011 13 1 -0.000123456 0.000033833 -0.000070773 14 1 -0.000021143 -0.000113632 -0.000048962 15 8 0.000018345 -0.000238755 -0.000441595 16 8 -0.000241002 0.000156814 0.000702156 17 1 0.000263961 0.000214226 -0.000179175 18 8 0.000559405 -0.000499613 0.000352036 19 8 -0.000818020 0.000542931 -0.000054223 20 1 0.000067561 0.000259284 0.000005339 ------------------------------------------------------------------- Cartesian Forces: Max 0.000818020 RMS 0.000247223 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001079883 RMS 0.000184234 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= -3.63D-05 DEPred=-2.99D-05 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 8.08D-02 DXNew= 4.5871D-01 2.4238D-01 Trust test= 1.21D+00 RLast= 8.08D-02 DXMaxT set to 2.73D-01 ITU= 1 1 0 0 -1 1 0 Eigenvalues --- 0.00138 0.00315 0.00430 0.00547 0.00856 Eigenvalues --- 0.00880 0.00915 0.01348 0.02577 0.04237 Eigenvalues --- 0.04685 0.05018 0.05646 0.05693 0.05925 Eigenvalues --- 0.07146 0.07311 0.07844 0.08413 0.15767 Eigenvalues --- 0.15822 0.15971 0.16000 0.16000 0.16002 Eigenvalues --- 0.16026 0.16096 0.16455 0.17801 0.19014 Eigenvalues --- 0.19903 0.22092 0.22292 0.25523 0.26115 Eigenvalues --- 0.29020 0.30168 0.33327 0.33434 0.33826 Eigenvalues --- 0.33942 0.34008 0.34108 0.34281 0.34357 Eigenvalues --- 0.34383 0.35076 0.36079 0.36576 0.37547 Eigenvalues --- 0.39960 0.43130 0.52009 0.59548 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda=-8.70980444D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.53313 -0.15310 -0.25884 -0.12119 Iteration 1 RMS(Cart)= 0.04426913 RMS(Int)= 0.00096248 Iteration 2 RMS(Cart)= 0.00124539 RMS(Int)= 0.00003426 Iteration 3 RMS(Cart)= 0.00000103 RMS(Int)= 0.00003425 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003425 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05693 -0.00006 0.00087 0.00064 0.00152 2.05845 R2 2.05705 -0.00018 0.00095 0.00012 0.00107 2.05812 R3 2.05700 -0.00017 0.00092 0.00010 0.00102 2.05802 R4 2.86566 0.00000 0.00064 -0.00049 0.00015 2.86581 R5 2.06944 -0.00027 0.00146 0.00057 0.00202 2.07147 R6 2.89457 -0.00025 0.00107 -0.00056 0.00050 2.89508 R7 2.70364 0.00003 -0.00028 -0.00059 -0.00087 2.70277 R8 2.06934 -0.00013 0.00157 0.00135 0.00292 2.07226 R9 2.80303 -0.00012 0.00110 -0.00044 0.00066 2.80369 R10 2.71555 -0.00012 -0.00126 -0.00314 -0.00440 2.71114 R11 2.04484 -0.00013 0.00078 0.00022 0.00100 2.04584 R12 2.80070 -0.00024 0.00114 -0.00050 0.00064 2.80134 R13 2.07231 -0.00019 0.00092 -0.00007 0.00085 2.07316 R14 2.06067 -0.00014 0.00084 0.00008 0.00092 2.06159 R15 2.06266 -0.00012 0.00096 0.00039 0.00135 2.06401 R16 2.69196 0.00063 -0.00136 -0.00074 -0.00209 2.68987 R17 1.81964 -0.00038 0.00196 0.00102 0.00298 1.82262 R18 2.68948 0.00108 -0.00083 0.00204 0.00120 2.69069 R19 1.82636 -0.00016 0.00151 0.00102 0.00253 1.82889 A1 1.88728 -0.00003 -0.00051 -0.00115 -0.00166 1.88562 A2 1.89337 0.00005 0.00072 0.00226 0.00298 1.89635 A3 1.92318 0.00001 -0.00073 -0.00138 -0.00211 1.92107 A4 1.90649 0.00004 -0.00051 0.00010 -0.00040 1.90608 A5 1.92776 -0.00002 0.00011 -0.00072 -0.00061 1.92715 A6 1.92499 -0.00006 0.00090 0.00090 0.00180 1.92679 A7 1.93227 -0.00005 0.00014 -0.00023 -0.00010 1.93217 A8 1.98633 0.00002 -0.00088 -0.00220 -0.00309 1.98324 A9 1.82013 0.00024 -0.00141 0.00078 -0.00063 1.81950 A10 1.89521 0.00006 -0.00035 -0.00013 -0.00049 1.89472 A11 1.89322 -0.00004 0.00219 0.00141 0.00361 1.89682 A12 1.93428 -0.00024 0.00048 0.00058 0.00105 1.93533 A13 1.89983 0.00003 -0.00079 -0.00075 -0.00155 1.89828 A14 1.97645 -0.00020 -0.00086 -0.00423 -0.00510 1.97135 A15 1.93074 0.00002 -0.00038 0.00076 0.00038 1.93112 A16 1.91531 0.00012 0.00016 0.00235 0.00249 1.91781 A17 1.85931 -0.00016 0.00165 0.00098 0.00263 1.86194 A18 1.87860 0.00020 0.00041 0.00125 0.00166 1.88025 A19 2.09042 -0.00008 -0.00013 -0.00042 -0.00073 2.08969 A20 2.10141 0.00001 0.00006 0.00011 -0.00001 2.10140 A21 2.08200 0.00008 0.00113 0.00351 0.00447 2.08647 A22 1.94016 0.00003 0.00080 0.00131 0.00210 1.94226 A23 1.94772 -0.00006 -0.00007 -0.00084 -0.00092 1.94681 A24 1.94230 -0.00006 0.00000 -0.00093 -0.00093 1.94137 A25 1.87114 0.00005 0.00003 0.00110 0.00113 1.87227 A26 1.85766 0.00000 -0.00069 -0.00099 -0.00168 1.85598 A27 1.90116 0.00005 -0.00010 0.00041 0.00031 1.90148 A28 1.89748 -0.00014 0.00064 0.00112 0.00175 1.89923 A29 1.76520 -0.00002 0.00022 0.00053 0.00075 1.76595 A30 1.90849 0.00020 -0.00205 -0.00113 -0.00319 1.90530 A31 1.78495 0.00040 -0.00213 0.00009 -0.00204 1.78291 D1 -1.07289 -0.00004 -0.00544 -0.01674 -0.02219 -1.09508 D2 1.06750 0.00002 -0.00645 -0.01870 -0.02515 1.04235 D3 -3.10580 -0.00010 -0.00730 -0.01871 -0.02601 -3.13181 D4 3.12620 0.00000 -0.00442 -0.01399 -0.01841 3.10778 D5 -1.01659 0.00005 -0.00543 -0.01595 -0.02138 -1.03797 D6 1.09329 -0.00007 -0.00628 -0.01596 -0.02223 1.07106 D7 1.01701 -0.00001 -0.00445 -0.01424 -0.01869 0.99831 D8 -3.12579 0.00005 -0.00545 -0.01620 -0.02166 3.13574 D9 -1.01590 -0.00008 -0.00630 -0.01621 -0.02251 -1.03841 D10 2.95957 0.00004 -0.00770 0.02063 0.01292 2.97249 D11 -1.18825 0.00008 -0.00866 0.02023 0.01157 -1.17669 D12 0.92230 0.00021 -0.00901 0.01945 0.01044 0.93274 D13 -1.16301 0.00004 -0.00842 0.01869 0.01027 -1.15273 D14 0.97235 0.00008 -0.00938 0.01830 0.00892 0.98127 D15 3.08290 0.00021 -0.00973 0.01752 0.00779 3.09070 D16 0.91483 -0.00011 -0.00566 0.02068 0.01502 0.92985 D17 3.05019 -0.00008 -0.00662 0.02028 0.01367 3.06385 D18 -1.12244 0.00006 -0.00697 0.01950 0.01254 -1.10991 D19 2.95727 0.00008 0.00009 0.00278 0.00286 2.96013 D20 0.89737 0.00003 -0.00037 0.00198 0.00162 0.89899 D21 -1.18167 0.00012 -0.00159 0.00093 -0.00067 -1.18233 D22 0.20745 -0.00018 -0.02795 -0.07719 -0.10512 0.10233 D23 -3.08179 -0.00010 -0.01994 -0.05182 -0.07178 3.12962 D24 2.33417 -0.00020 -0.02946 -0.07937 -0.10881 2.22536 D25 -0.95507 -0.00011 -0.02145 -0.05399 -0.07547 -1.03054 D26 -1.93232 -0.00022 -0.02720 -0.07629 -0.10346 -2.03578 D27 1.06163 -0.00013 -0.01919 -0.05091 -0.07012 0.99150 D28 1.49786 -0.00004 -0.00380 -0.00650 -0.01030 1.48755 D29 -0.56431 0.00001 -0.00361 -0.00659 -0.01020 -0.57451 D30 -2.61764 -0.00014 -0.00485 -0.01045 -0.01530 -2.63294 D31 -1.50603 0.00001 0.00001 -0.00212 -0.00214 -1.50817 D32 2.68917 -0.00003 -0.00052 -0.00383 -0.00438 2.68479 D33 0.56137 -0.00001 -0.00034 -0.00311 -0.00348 0.55789 D34 1.48863 0.00008 0.00786 0.02281 0.03069 1.51932 D35 -0.59936 0.00004 0.00733 0.02110 0.02845 -0.57090 D36 -2.72716 0.00006 0.00751 0.02181 0.02935 -2.69780 D37 -1.89695 -0.00009 0.02167 -0.01206 0.00961 -1.88734 D38 -1.26789 -0.00004 0.00087 -0.02160 -0.02073 -1.28862 Item Value Threshold Converged? Maximum Force 0.001080 0.000450 NO RMS Force 0.000184 0.000300 YES Maximum Displacement 0.206314 0.001800 NO RMS Displacement 0.044336 0.001200 NO Predicted change in Energy=-5.551175D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.145221 -2.414014 -1.035928 2 6 0 -0.736090 -1.773834 -1.035797 3 1 0 -0.718973 -1.176253 -1.946162 4 1 0 -1.624330 -2.403970 -1.037429 5 6 0 -0.727087 -0.876221 0.186512 6 1 0 -0.778889 -1.471943 1.105221 7 6 0 0.498830 0.039014 0.267285 8 1 0 0.343483 0.766416 1.073055 9 6 0 1.762075 -0.704814 0.495636 10 1 0 1.756060 -1.787398 0.490788 11 6 0 3.052814 0.018634 0.585842 12 1 0 3.494007 0.171243 -0.406944 13 1 0 3.780589 -0.533326 1.182376 14 1 0 2.919818 1.012411 1.019061 15 8 0 -1.928861 -0.109680 0.069236 16 8 0 -2.144296 0.595527 1.286770 17 1 0 -2.892948 0.110693 1.653782 18 8 0 0.648339 0.792410 -0.944464 19 8 0 -0.156523 1.964490 -0.868484 20 1 0 -1.048341 1.607173 -0.985256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089283 0.000000 3 H 1.762785 1.089110 0.000000 4 H 1.769580 1.089057 1.775600 0.000000 5 C 2.149439 1.516519 2.153691 2.153391 0.000000 6 H 2.515153 2.162620 3.066261 2.484832 1.096172 7 C 2.800134 2.551366 2.803438 3.489736 1.532009 8 H 3.821290 3.473558 3.744122 4.286931 2.151821 9 C 2.807360 3.119121 3.512866 4.087194 2.514133 10 H 2.306147 2.922577 3.526757 3.760671 2.662489 11 C 4.123350 4.494268 4.697358 5.511778 3.904853 12 H 4.277095 4.698138 4.683390 5.764253 4.389420 13 H 4.655509 5.182618 5.517894 6.135144 4.629089 14 H 4.864335 5.035004 5.179150 6.045667 4.190463 15 O 3.291377 2.326631 2.581325 2.565388 1.430245 16 O 4.437809 3.604336 3.952543 3.830045 2.320580 17 H 4.779033 3.929035 4.397954 3.895579 2.796039 18 O 3.246945 2.917292 2.597802 3.923074 2.440335 19 O 4.392082 3.786682 3.367789 4.611555 3.083537 20 H 4.194890 3.395772 2.962985 4.052623 2.764686 6 7 8 9 10 6 H 0.000000 7 C 2.148882 0.000000 8 H 2.504198 1.096591 0.000000 9 C 2.723339 1.483648 2.123755 0.000000 10 H 2.627357 2.228534 2.975967 1.082612 0.000000 11 C 4.144094 2.573855 2.852548 1.482404 2.225389 12 H 4.821239 3.072972 3.531350 2.140494 2.768150 13 H 4.655727 3.454693 3.676272 2.139023 2.479860 14 H 4.456442 2.715484 2.588616 2.136166 3.077716 15 O 2.061907 2.440290 2.634150 3.762846 4.070760 16 O 2.484297 2.887070 2.502783 4.192436 4.639472 17 H 2.697203 3.664924 3.352865 4.865758 5.154473 18 O 3.371273 1.434676 2.040587 2.357112 3.153158 19 O 4.011474 2.329575 2.335586 3.559077 4.425185 20 H 3.731441 2.534111 2.623107 3.928965 4.643973 11 12 13 14 15 11 C 0.000000 12 H 1.097071 0.000000 13 H 1.090948 1.761954 0.000000 14 H 1.092227 1.752355 1.776767 0.000000 15 O 5.010033 5.450978 5.832356 5.066650 0.000000 16 O 5.275799 5.902470 6.032368 5.088292 1.423417 17 H 6.041610 6.711442 6.721092 5.916436 1.867837 18 O 2.953314 2.961858 4.011485 3.010556 2.912613 19 O 4.025079 4.093302 5.093718 3.732714 2.884906 20 H 4.670254 4.798882 5.709547 4.485233 2.198830 16 17 18 19 20 16 O 0.000000 17 H 0.964491 0.000000 18 O 3.579941 4.444810 0.000000 19 O 3.235803 4.157694 1.423850 0.000000 20 H 2.717839 3.550570 1.882611 0.967807 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 -0.153373 2.386236 -1.104666 2 6 0 0.727928 1.746160 -1.092532 3 1 0 0.705762 1.124765 -1.986702 4 1 0 1.616142 2.375909 -1.115722 5 6 0 0.725718 0.881116 0.153070 6 1 0 0.782615 1.500867 1.055436 7 6 0 -0.499726 -0.031498 0.264769 8 1 0 -0.339903 -0.737405 1.088579 9 6 0 -1.761689 0.718274 0.480418 10 1 0 -1.755708 1.800352 0.446970 11 6 0 -3.051902 -0.002362 0.596846 12 1 0 -3.498599 -0.181054 -0.389103 13 1 0 -3.776358 0.565249 1.182636 14 1 0 -2.916496 -0.984379 1.055394 15 8 0 1.926827 0.111579 0.049395 16 8 0 2.149023 -0.561283 1.283901 17 1 0 2.899698 -0.067038 1.633830 18 8 0 -0.655954 -0.816587 -0.925828 19 8 0 0.149325 -1.986367 -0.823412 20 1 0 1.040479 -1.632380 -0.954520 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0862942 1.1351705 0.9891206 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 508.6479928715 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 = 508.6364633953 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-p213.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 0.000507 -0.002901 -0.004127 Ang= 0.58 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) = -497.836265911 A.U. after 13 cycles NFock= 13 Conv=0.89D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7549, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000591071 0.000214796 -0.000107800 2 6 0.000161430 -0.000508917 -0.000335810 3 1 0.000021406 -0.000238502 0.000446679 4 1 0.000473338 0.000307937 0.000053892 5 6 0.000380761 -0.000450311 -0.000123655 6 1 -0.000382150 0.000670580 -0.000627785 7 6 -0.000180331 -0.000692931 0.000651690 8 1 0.000115989 -0.000254210 -0.000672704 9 6 0.000419814 0.000208679 -0.000436919 10 1 -0.000047669 0.000622465 0.000368719 11 6 0.000282182 -0.000059684 0.000057944 12 1 -0.000274504 -0.000071172 0.000500463 13 1 -0.000308747 0.000250212 -0.000288557 14 1 0.000012641 -0.000487531 -0.000198883 15 8 -0.000127694 -0.000889352 -0.000540706 16 8 -0.001471104 -0.000434641 0.001819335 17 1 0.001423216 0.001004080 -0.000748255 18 8 0.000295828 0.000101498 0.000522220 19 8 -0.001505624 -0.000181066 -0.000787406 20 1 0.001302288 0.000888071 0.000447538 ------------------------------------------------------------------- Cartesian Forces: Max 0.001819335 RMS 0.000611123 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001894816 RMS 0.000425994 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= -4.53D-05 DEPred=-5.55D-05 R= 8.17D-01 TightC=F SS= 1.41D+00 RLast= 2.43D-01 DXNew= 4.5871D-01 7.2763D-01 Trust test= 8.17D-01 RLast= 2.43D-01 DXMaxT set to 4.59D-01 ITU= 1 1 1 0 0 -1 1 0 Eigenvalues --- 0.00076 0.00384 0.00431 0.00538 0.00854 Eigenvalues --- 0.00880 0.00919 0.01449 0.02580 0.04307 Eigenvalues --- 0.04719 0.05313 0.05638 0.05716 0.05999 Eigenvalues --- 0.07153 0.07302 0.07819 0.08634 0.15864 Eigenvalues --- 0.15963 0.15992 0.16000 0.16001 0.16043 Eigenvalues --- 0.16076 0.16145 0.16570 0.17754 0.19261 Eigenvalues --- 0.19936 0.22123 0.22539 0.26256 0.26890 Eigenvalues --- 0.29249 0.30178 0.33344 0.33447 0.33828 Eigenvalues --- 0.33945 0.34009 0.34133 0.34277 0.34351 Eigenvalues --- 0.34453 0.35058 0.36253 0.37450 0.37625 Eigenvalues --- 0.40482 0.43140 0.52091 0.71929 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-2.34394300D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.77044 0.78713 -0.33152 -0.05862 -0.16743 Iteration 1 RMS(Cart)= 0.02780878 RMS(Int)= 0.00051513 Iteration 2 RMS(Cart)= 0.00063054 RMS(Int)= 0.00002831 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00002831 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05845 -0.00060 0.00031 -0.00051 -0.00020 2.05825 R2 2.05812 -0.00050 0.00045 -0.00050 -0.00004 2.05808 R3 2.05802 -0.00056 0.00047 -0.00069 -0.00022 2.05780 R4 2.86581 0.00009 0.00063 -0.00012 0.00050 2.86631 R5 2.07147 -0.00087 0.00082 -0.00085 -0.00002 2.07144 R6 2.89508 0.00029 0.00141 -0.00020 0.00121 2.89628 R7 2.70277 -0.00007 -0.00013 -0.00097 -0.00110 2.70168 R8 2.07226 -0.00068 0.00066 0.00007 0.00072 2.07298 R9 2.80369 -0.00016 0.00099 -0.00031 0.00068 2.80437 R10 2.71114 0.00028 -0.00048 -0.00203 -0.00251 2.70864 R11 2.04584 -0.00062 0.00039 -0.00079 -0.00040 2.04544 R12 2.80134 -0.00043 0.00081 -0.00083 -0.00002 2.80132 R13 2.07316 -0.00057 0.00051 -0.00084 -0.00033 2.07284 R14 2.06159 -0.00049 0.00041 -0.00060 -0.00019 2.06140 R15 2.06401 -0.00052 0.00043 -0.00044 -0.00001 2.06400 R16 2.68987 0.00121 -0.00174 0.00098 -0.00075 2.68911 R17 1.82262 -0.00189 0.00079 -0.00107 -0.00028 1.82235 R18 2.69069 0.00068 -0.00170 0.00159 -0.00011 2.69058 R19 1.82889 -0.00158 0.00042 -0.00073 -0.00032 1.82857 A1 1.88562 -0.00005 -0.00029 -0.00057 -0.00086 1.88476 A2 1.89635 -0.00012 -0.00006 0.00098 0.00092 1.89727 A3 1.92107 0.00029 0.00007 0.00004 0.00011 1.92117 A4 1.90608 0.00007 -0.00040 0.00000 -0.00040 1.90568 A5 1.92715 -0.00009 0.00015 -0.00068 -0.00054 1.92661 A6 1.92679 -0.00009 0.00051 0.00025 0.00075 1.92754 A7 1.93217 0.00000 -0.00057 0.00114 0.00057 1.93274 A8 1.98324 0.00014 -0.00041 0.00060 0.00019 1.98342 A9 1.81950 0.00014 -0.00044 0.00093 0.00050 1.82000 A10 1.89472 0.00000 -0.00070 -0.00005 -0.00076 1.89396 A11 1.89682 -0.00034 0.00085 -0.00226 -0.00140 1.89542 A12 1.93533 0.00004 0.00140 -0.00050 0.00090 1.93623 A13 1.89828 0.00008 -0.00023 -0.00052 -0.00077 1.89751 A14 1.97135 0.00001 -0.00035 -0.00090 -0.00126 1.97009 A15 1.93112 0.00041 0.00075 0.00081 0.00156 1.93268 A16 1.91781 -0.00007 -0.00101 0.00063 -0.00039 1.91741 A17 1.86194 -0.00025 0.00072 -0.00103 -0.00031 1.86163 A18 1.88025 -0.00021 0.00021 0.00102 0.00123 1.88148 A19 2.08969 -0.00013 0.00006 -0.00037 -0.00046 2.08923 A20 2.10140 0.00027 0.00000 0.00079 0.00064 2.10204 A21 2.08647 -0.00013 0.00010 0.00210 0.00205 2.08852 A22 1.94226 -0.00005 0.00023 0.00072 0.00096 1.94322 A23 1.94681 0.00005 0.00034 -0.00035 0.00000 1.94680 A24 1.94137 -0.00008 0.00012 -0.00081 -0.00069 1.94067 A25 1.87227 0.00001 -0.00027 0.00080 0.00053 1.87280 A26 1.85598 0.00004 -0.00032 -0.00070 -0.00102 1.85497 A27 1.90148 0.00002 -0.00015 0.00037 0.00022 1.90170 A28 1.89923 -0.00035 0.00222 -0.00185 0.00038 1.89961 A29 1.76595 0.00002 0.00228 -0.00110 0.00119 1.76714 A30 1.90530 0.00128 0.00081 0.00048 0.00128 1.90658 A31 1.78291 0.00066 0.00107 0.00015 0.00122 1.78413 D1 -1.09508 -0.00009 -0.00044 -0.00976 -0.01020 -1.10528 D2 1.04235 0.00000 -0.00211 -0.00853 -0.01064 1.03171 D3 -3.13181 0.00022 -0.00092 -0.00818 -0.00911 -3.14091 D4 3.10778 -0.00015 -0.00022 -0.00865 -0.00887 3.09892 D5 -1.03797 -0.00006 -0.00189 -0.00741 -0.00930 -1.04728 D6 1.07106 0.00016 -0.00070 -0.00707 -0.00777 1.06329 D7 0.99831 -0.00012 -0.00014 -0.00837 -0.00851 0.98981 D8 3.13574 -0.00002 -0.00182 -0.00713 -0.00895 3.12680 D9 -1.03841 0.00020 -0.00063 -0.00679 -0.00741 -1.04582 D10 2.97249 0.00003 -0.00663 -0.00946 -0.01610 2.95639 D11 -1.17669 0.00001 -0.00836 -0.00964 -0.01799 -1.19468 D12 0.93274 0.00004 -0.00779 -0.00837 -0.01616 0.91658 D13 -1.15273 0.00012 -0.00821 -0.00760 -0.01581 -1.16855 D14 0.98127 0.00009 -0.00993 -0.00778 -0.01770 0.96357 D15 3.09070 0.00013 -0.00937 -0.00651 -0.01587 3.07483 D16 0.92985 -0.00027 -0.00677 -0.01070 -0.01748 0.91237 D17 3.06385 -0.00029 -0.00849 -0.01088 -0.01936 3.04449 D18 -1.10991 -0.00026 -0.00793 -0.00961 -0.01753 -1.12744 D19 2.96013 -0.00010 -0.00145 0.00330 0.00185 2.96199 D20 0.89899 -0.00001 -0.00096 0.00255 0.00160 0.90059 D21 -1.18233 0.00018 -0.00145 0.00433 0.00288 -1.17946 D22 0.10233 -0.00003 -0.00277 -0.06152 -0.06428 0.03805 D23 3.12962 0.00009 -0.00273 -0.03590 -0.03865 3.09097 D24 2.22536 0.00003 -0.00406 -0.06236 -0.06640 2.15895 D25 -1.03054 0.00016 -0.00402 -0.03674 -0.04078 -1.07132 D26 -2.03578 -0.00042 -0.00363 -0.06268 -0.06630 -2.10208 D27 0.99150 -0.00029 -0.00359 -0.03706 -0.04067 0.95083 D28 1.48755 0.00032 0.00349 0.00235 0.00584 1.49339 D29 -0.57451 0.00014 0.00295 0.00315 0.00610 -0.56841 D30 -2.63294 0.00045 0.00366 0.00243 0.00609 -2.62685 D31 -1.50817 -0.00003 0.00069 -0.00433 -0.00366 -1.51183 D32 2.68479 -0.00005 0.00064 -0.00560 -0.00498 2.67981 D33 0.55789 -0.00006 0.00052 -0.00526 -0.00476 0.55312 D34 1.51932 0.00010 0.00069 0.02108 0.02180 1.54112 D35 -0.57090 0.00008 0.00065 0.01981 0.02048 -0.55043 D36 -2.69780 0.00006 0.00052 0.02015 0.02069 -2.67711 D37 -1.88734 -0.00014 0.01278 -0.00777 0.00501 -1.88233 D38 -1.28862 0.00041 0.00714 0.01050 0.01765 -1.27097 Item Value Threshold Converged? Maximum Force 0.001895 0.000450 NO RMS Force 0.000426 0.000300 NO Maximum Displacement 0.166976 0.001800 NO RMS Displacement 0.027831 0.001200 NO Predicted change in Energy=-3.715464D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.153794 -2.393900 -1.059609 2 6 0 -0.734441 -1.763642 -1.048378 3 1 0 -0.727767 -1.156869 -1.952752 4 1 0 -1.616158 -2.402664 -1.052633 5 6 0 -0.728471 -0.877419 0.182562 6 1 0 -0.778871 -1.481404 1.095925 7 6 0 0.495481 0.040603 0.273036 8 1 0 0.329706 0.770335 1.075135 9 6 0 1.756552 -0.701813 0.519620 10 1 0 1.739896 -1.782446 0.579148 11 6 0 3.052469 0.015995 0.572915 12 1 0 3.489433 0.125634 -0.427199 13 1 0 3.779724 -0.515424 1.188255 14 1 0 2.927616 1.027693 0.965123 15 8 0 -1.932520 -0.114326 0.073482 16 8 0 -2.148739 0.580256 1.296506 17 1 0 -2.892080 0.087736 1.663695 18 8 0 0.658006 0.790445 -0.937671 19 8 0 -0.142398 1.966146 -0.872386 20 1 0 -1.036337 1.611621 -0.979672 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089180 0.000000 3 H 1.762129 1.089086 0.000000 4 H 1.769988 1.088941 1.775234 0.000000 5 C 2.149673 1.516786 2.153522 2.154081 0.000000 6 H 2.519690 2.163253 3.066327 2.483157 1.096161 7 C 2.796336 2.552281 2.807918 3.490841 1.532648 8 H 3.821055 3.473148 3.741720 4.287389 2.152097 9 C 2.815307 3.129080 3.534338 4.091460 2.513918 10 H 2.361170 2.961678 3.590435 3.782920 2.658795 11 C 4.107925 4.487358 4.695188 5.503489 3.904622 12 H 4.227822 4.668654 4.664429 5.731537 4.378200 13 H 4.661431 5.190208 5.531262 6.139935 4.633173 14 H 4.847775 5.025574 5.162183 6.040246 4.196287 15 O 3.291361 2.326844 2.577586 2.569963 1.429665 16 O 4.438303 3.604521 3.948979 3.834045 2.320096 17 H 4.780402 3.929166 4.394539 3.899808 2.794008 18 O 3.226322 2.911104 2.596688 3.921860 2.441109 19 O 4.374104 3.780583 3.356050 4.614213 3.089055 20 H 4.179354 3.389434 2.950702 4.056600 2.764216 6 7 8 9 10 6 H 0.000000 7 C 2.148866 0.000000 8 H 2.509922 1.096975 0.000000 9 C 2.714454 1.484010 2.124078 0.000000 10 H 2.588798 2.228404 2.958265 1.082399 0.000000 11 C 4.146675 2.574631 2.869616 1.482393 2.226494 12 H 4.808419 3.075924 3.557600 2.141030 2.777477 13 H 4.660733 3.454425 3.683558 2.138935 2.477348 14 H 4.477803 2.714519 2.612943 2.135662 3.075148 15 O 2.060387 2.441108 2.627470 3.762104 4.065090 16 O 2.483387 2.886280 2.495561 4.183126 4.606348 17 H 2.692622 3.662201 3.345482 4.852017 5.111656 18 O 3.370672 1.433349 2.039503 2.357400 3.176633 19 O 4.020566 2.329506 2.333599 3.558328 4.438685 20 H 3.733791 2.526626 2.606927 3.924294 4.653717 11 12 13 14 15 11 C 0.000000 12 H 1.096899 0.000000 13 H 1.090848 1.762077 0.000000 14 H 1.092222 1.751545 1.776819 0.000000 15 O 5.011639 5.450305 5.833809 5.071503 0.000000 16 O 5.281528 5.913275 6.029835 5.106799 1.423018 17 H 6.044221 6.715428 6.715863 5.936361 1.868251 18 O 2.935149 2.952885 3.996246 2.971202 2.924357 19 O 4.012376 4.095835 5.078137 3.698935 2.903028 20 H 4.655630 4.795412 5.693741 4.453777 2.211599 16 17 18 19 20 16 O 0.000000 17 H 0.964344 0.000000 18 O 3.593542 4.456906 0.000000 19 O 3.263463 4.185795 1.423791 0.000000 20 H 2.735349 3.571189 1.883320 0.967640 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 -0.152124 2.355236 -1.149333 2 6 0 0.732987 1.721033 -1.123305 3 1 0 0.715688 1.083037 -2.005784 4 1 0 1.617847 2.354808 -1.157160 5 6 0 0.732855 0.878462 0.137930 6 1 0 0.793939 1.513754 1.029133 7 6 0 -0.494907 -0.029298 0.270523 8 1 0 -0.326104 -0.731395 1.096307 9 6 0 -1.750114 0.727999 0.501268 10 1 0 -1.727516 1.809949 0.522768 11 6 0 -3.049140 0.019411 0.590282 12 1 0 -3.495005 -0.122820 -0.401767 13 1 0 -3.768533 0.575900 1.192564 14 1 0 -2.926108 -0.978597 1.016652 15 8 0 1.932088 0.105615 0.045792 16 8 0 2.155033 -0.546896 1.290584 17 1 0 2.903893 -0.045800 1.634197 18 8 0 -0.671336 -0.820161 -0.911804 19 8 0 0.123653 -1.997107 -0.811932 20 1 0 1.018438 -1.651321 -0.938886 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0855676 1.1324914 0.9898264 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 508.5176637990 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 = 508.5061245365 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.81D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-15-p213.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 0.005224 -0.001609 0.002577 Ang= 0.69 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) = -497.836293369 A.U. after 12 cycles NFock= 12 Conv=0.98D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7549, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000364244 0.000196300 0.000064139 2 6 0.000224255 -0.000258866 -0.000247565 3 1 0.000045484 -0.000235941 0.000433188 4 1 0.000410525 0.000283843 0.000121403 5 6 0.000571761 -0.000500728 0.000085030 6 1 -0.000263800 0.000578433 -0.000613273 7 6 -0.000065287 -0.000922760 0.000905892 8 1 0.000070536 -0.000294846 -0.000614717 9 6 0.000256375 0.000331710 -0.000563397 10 1 -0.000182349 0.000445024 0.000139539 11 6 0.000259780 -0.000040689 0.000099153 12 1 -0.000235510 -0.000049495 0.000450966 13 1 -0.000296460 0.000206402 -0.000281862 14 1 0.000022654 -0.000457314 -0.000150085 15 8 -0.000271168 -0.000536303 -0.000978064 16 8 -0.001278415 -0.000248011 0.001915701 17 1 0.001274883 0.000896759 -0.000758159 18 8 0.000248243 0.000130620 0.000183406 19 8 -0.001493034 -0.000290814 -0.000393847 20 1 0.001065769 0.000766677 0.000202551 ------------------------------------------------------------------- Cartesian Forces: Max 0.001915701 RMS 0.000576403 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001730320 RMS 0.000371940 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 3 4 5 6 7 8 9 DE= -2.75D-05 DEPred=-3.72D-05 R= 7.39D-01 TightC=F SS= 1.41D+00 RLast= 1.52D-01 DXNew= 7.7146D-01 4.5504D-01 Trust test= 7.39D-01 RLast= 1.52D-01 DXMaxT set to 4.59D-01 ITU= 1 1 1 1 0 0 -1 1 0 Eigenvalues --- 0.00087 0.00416 0.00486 0.00606 0.00800 Eigenvalues --- 0.00884 0.00913 0.01410 0.02119 0.04247 Eigenvalues --- 0.04778 0.05269 0.05651 0.05713 0.05992 Eigenvalues --- 0.07153 0.07300 0.07840 0.08678 0.15902 Eigenvalues --- 0.15957 0.15995 0.16000 0.16010 0.16039 Eigenvalues --- 0.16124 0.16199 0.16559 0.17690 0.19716 Eigenvalues --- 0.19884 0.22320 0.22524 0.25694 0.27021 Eigenvalues --- 0.29655 0.30525 0.33351 0.33450 0.33830 Eigenvalues --- 0.33948 0.34009 0.34150 0.34271 0.34355 Eigenvalues --- 0.34538 0.35159 0.36421 0.37527 0.38135 Eigenvalues --- 0.40245 0.42258 0.52075 0.69623 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-1.64841015D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.98395 0.12807 -0.37851 0.10128 0.16521 Iteration 1 RMS(Cart)= 0.01194122 RMS(Int)= 0.00005092 Iteration 2 RMS(Cart)= 0.00007437 RMS(Int)= 0.00000158 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000158 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05825 -0.00041 -0.00028 -0.00035 -0.00063 2.05762 R2 2.05808 -0.00049 -0.00033 -0.00031 -0.00064 2.05743 R3 2.05780 -0.00050 -0.00031 -0.00043 -0.00074 2.05706 R4 2.86631 -0.00029 -0.00008 -0.00052 -0.00059 2.86572 R5 2.07144 -0.00082 -0.00037 -0.00092 -0.00129 2.07015 R6 2.89628 -0.00039 -0.00004 -0.00043 -0.00046 2.89582 R7 2.70168 0.00028 -0.00012 0.00069 0.00057 2.70225 R8 2.07298 -0.00066 -0.00037 -0.00041 -0.00078 2.07220 R9 2.80437 -0.00041 -0.00013 -0.00048 -0.00061 2.80377 R10 2.70864 0.00030 -0.00016 0.00036 0.00020 2.70884 R11 2.04544 -0.00043 -0.00025 -0.00047 -0.00072 2.04472 R12 2.80132 -0.00038 -0.00035 -0.00001 -0.00036 2.80096 R13 2.07284 -0.00051 -0.00032 -0.00050 -0.00082 2.07202 R14 2.06140 -0.00046 -0.00030 -0.00038 -0.00068 2.06073 R15 2.06400 -0.00048 -0.00030 -0.00038 -0.00069 2.06331 R16 2.68911 0.00131 -0.00038 0.00323 0.00284 2.69196 R17 1.82235 -0.00173 -0.00065 -0.00108 -0.00173 1.82061 R18 2.69058 0.00062 -0.00013 0.00111 0.00099 2.69156 R19 1.82857 -0.00129 -0.00057 -0.00067 -0.00123 1.82734 A1 1.88476 0.00004 -0.00010 0.00048 0.00038 1.88514 A2 1.89727 0.00002 -0.00008 0.00011 0.00003 1.89731 A3 1.92117 -0.00002 0.00029 -0.00085 -0.00056 1.92061 A4 1.90568 0.00011 0.00009 0.00038 0.00047 1.90615 A5 1.92661 -0.00002 -0.00010 0.00009 0.00000 1.92661 A6 1.92754 -0.00013 -0.00011 -0.00019 -0.00030 1.92724 A7 1.93274 -0.00007 -0.00035 0.00030 -0.00005 1.93269 A8 1.98342 -0.00014 0.00005 -0.00017 -0.00011 1.98331 A9 1.82000 0.00040 0.00086 0.00049 0.00135 1.82135 A10 1.89396 0.00016 -0.00028 0.00082 0.00054 1.89450 A11 1.89542 -0.00019 -0.00055 -0.00149 -0.00203 1.89339 A12 1.93623 -0.00016 0.00026 -0.00006 0.00020 1.93644 A13 1.89751 0.00003 0.00005 0.00004 0.00009 1.89760 A14 1.97009 -0.00010 -0.00024 0.00026 0.00002 1.97012 A15 1.93268 0.00012 0.00067 -0.00064 0.00003 1.93271 A16 1.91741 0.00012 -0.00022 0.00128 0.00106 1.91848 A17 1.86163 -0.00021 -0.00073 -0.00028 -0.00100 1.86062 A18 1.88148 0.00003 0.00042 -0.00068 -0.00026 1.88122 A19 2.08923 -0.00040 0.00002 -0.00169 -0.00167 2.08756 A20 2.10204 0.00046 -0.00005 0.00195 0.00189 2.10393 A21 2.08852 -0.00005 -0.00004 0.00079 0.00074 2.08927 A22 1.94322 -0.00004 -0.00012 0.00031 0.00019 1.94341 A23 1.94680 0.00001 0.00011 -0.00012 -0.00001 1.94679 A24 1.94067 -0.00004 -0.00012 -0.00007 -0.00019 1.94049 A25 1.87280 0.00001 0.00002 0.00008 0.00011 1.87290 A26 1.85497 0.00003 0.00006 -0.00028 -0.00023 1.85474 A27 1.90170 0.00002 0.00005 0.00008 0.00013 1.90182 A28 1.89961 -0.00039 0.00096 -0.00264 -0.00168 1.89793 A29 1.76714 -0.00013 0.00131 -0.00279 -0.00147 1.76567 A30 1.90658 0.00061 0.00151 -0.00058 0.00093 1.90751 A31 1.78413 0.00059 0.00224 -0.00198 0.00026 1.78439 D1 -1.10528 0.00001 -0.00015 0.00065 0.00050 -1.10478 D2 1.03171 0.00006 -0.00075 0.00183 0.00108 1.03279 D3 -3.14091 0.00005 0.00018 0.00198 0.00216 -3.13875 D4 3.09892 -0.00001 -0.00016 0.00054 0.00039 3.09930 D5 -1.04728 0.00003 -0.00075 0.00172 0.00096 -1.04631 D6 1.06329 0.00002 0.00018 0.00187 0.00205 1.06533 D7 0.98981 -0.00005 -0.00014 0.00013 -0.00001 0.98980 D8 3.12680 0.00000 -0.00073 0.00130 0.00057 3.12737 D9 -1.04582 -0.00001 0.00020 0.00146 0.00165 -1.04417 D10 2.95639 0.00013 0.00670 0.00437 0.01108 2.96747 D11 -1.19468 0.00024 0.00630 0.00621 0.01251 -1.18217 D12 0.91658 0.00029 0.00717 0.00505 0.01222 0.92880 D13 -1.16855 0.00005 0.00608 0.00525 0.01133 -1.15722 D14 0.96357 0.00017 0.00568 0.00709 0.01277 0.97634 D15 3.07483 0.00022 0.00654 0.00593 0.01247 3.08730 D16 0.91237 -0.00018 0.00539 0.00390 0.00929 0.92166 D17 3.04449 -0.00006 0.00499 0.00574 0.01073 3.05522 D18 -1.12744 -0.00001 0.00586 0.00458 0.01044 -1.11700 D19 2.96199 0.00005 0.00119 -0.00458 -0.00340 2.95859 D20 0.90059 0.00001 0.00140 -0.00448 -0.00308 0.89751 D21 -1.17946 0.00004 0.00193 -0.00451 -0.00258 -1.18204 D22 0.03805 -0.00004 0.00124 -0.02297 -0.02173 0.01632 D23 3.09097 0.00005 0.00113 -0.00924 -0.00811 3.08286 D24 2.15895 0.00002 0.00099 -0.02182 -0.02083 2.13812 D25 -1.07132 0.00011 0.00088 -0.00809 -0.00721 -1.07853 D26 -2.10208 -0.00015 0.00025 -0.02185 -0.02160 -2.12368 D27 0.95083 -0.00005 0.00014 -0.00812 -0.00798 0.94285 D28 1.49339 0.00005 0.00120 0.00216 0.00335 1.49674 D29 -0.56841 0.00007 0.00120 0.00262 0.00382 -0.56459 D30 -2.62685 0.00002 0.00161 0.00162 0.00323 -2.62362 D31 -1.51183 -0.00001 -0.00005 -0.00228 -0.00233 -1.51417 D32 2.67981 -0.00001 -0.00008 -0.00251 -0.00259 2.67722 D33 0.55312 -0.00002 -0.00014 -0.00248 -0.00261 0.55051 D34 1.54112 0.00006 -0.00015 0.01132 0.01118 1.55229 D35 -0.55043 0.00006 -0.00017 0.01109 0.01092 -0.53951 D36 -2.67711 0.00005 -0.00023 0.01113 0.01090 -2.66622 D37 -1.88233 -0.00017 -0.00669 -0.01130 -0.01799 -1.90033 D38 -1.27097 0.00007 -0.00070 0.00080 0.00010 -1.27087 Item Value Threshold Converged? Maximum Force 0.001730 0.000450 NO RMS Force 0.000372 0.000300 NO Maximum Displacement 0.037079 0.001800 NO RMS Displacement 0.011935 0.001200 NO Predicted change in Energy=-1.561307D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.160820 -2.398517 -1.047642 2 6 0 -0.727033 -1.768202 -1.044865 3 1 0 -0.714324 -1.164795 -1.951015 4 1 0 -1.608577 -2.406773 -1.052015 5 6 0 -0.728506 -0.877857 0.182722 6 1 0 -0.784571 -1.478306 1.097263 7 6 0 0.494464 0.040689 0.276922 8 1 0 0.328883 0.765783 1.082694 9 6 0 1.756478 -0.701793 0.516446 10 1 0 1.736172 -1.781190 0.588916 11 6 0 3.054033 0.013168 0.562318 12 1 0 3.486774 0.119603 -0.439502 13 1 0 3.782517 -0.518151 1.175652 14 1 0 2.932956 1.025765 0.952373 15 8 0 -1.932733 -0.115556 0.066369 16 8 0 -2.155117 0.578604 1.290279 17 1 0 -2.910048 0.095800 1.644073 18 8 0 0.654345 0.798261 -0.929444 19 8 0 -0.143556 1.975745 -0.854919 20 1 0 -1.038080 1.624281 -0.961522 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088847 0.000000 3 H 1.761825 1.088746 0.000000 4 H 1.769422 1.088551 1.774936 0.000000 5 C 2.148744 1.516472 2.152990 2.153296 0.000000 6 H 2.518168 2.162421 3.065163 2.482022 1.095476 7 C 2.795625 2.551718 2.806789 3.489832 1.532402 8 H 3.818294 3.473118 3.744169 4.286705 2.151644 9 C 2.805596 3.121338 3.522442 4.085415 2.513466 10 H 2.353965 2.955807 3.582754 3.777745 2.656246 11 C 4.096203 4.478033 4.680273 5.495645 3.904564 12 H 4.215772 4.656871 4.645813 5.720170 4.376148 13 H 4.647096 5.179707 5.515050 6.131336 4.632993 14 H 4.838441 5.019038 5.150813 6.035347 4.197910 15 O 3.291793 2.328045 2.579780 2.570124 1.429967 16 O 4.437644 3.605527 3.952380 3.833735 2.320169 17 H 4.785100 3.933249 4.397154 3.901998 2.800479 18 O 3.236809 2.916893 2.602009 3.925313 2.441016 19 O 4.389072 3.793899 3.374936 4.625105 3.092234 20 H 4.198533 3.407732 2.977055 4.072229 2.768722 6 7 8 9 10 6 H 0.000000 7 C 2.148543 0.000000 8 H 2.505180 1.096561 0.000000 9 C 2.719789 1.483689 2.124251 0.000000 10 H 2.589267 2.226752 2.951500 1.082018 0.000000 11 C 4.152775 2.575578 2.874659 1.482202 2.226474 12 H 4.812416 3.077891 3.564675 2.140667 2.781235 13 H 4.667584 3.454173 3.685745 2.138483 2.475289 14 H 4.484571 2.715300 2.620262 2.135086 3.073010 15 O 2.058666 2.441317 2.631460 3.762515 4.063036 16 O 2.479220 2.887303 2.499677 4.187936 4.604636 17 H 2.700826 3.669174 3.354802 4.866637 5.120919 18 O 3.370576 1.433456 2.038548 2.357002 3.182662 19 O 4.019003 2.330788 2.332713 3.558087 4.442139 20 H 3.732145 2.527884 2.604693 3.924865 4.658065 11 12 13 14 15 11 C 0.000000 12 H 1.096466 0.000000 13 H 1.090489 1.761510 0.000000 14 H 1.091858 1.750760 1.776312 0.000000 15 O 5.013020 5.448144 5.835810 5.075683 0.000000 16 O 5.290074 5.918932 6.039164 5.118850 1.424523 17 H 6.061953 6.727643 6.736971 5.956843 1.867877 18 O 2.932615 2.953520 3.993724 2.963961 2.918849 19 O 4.010592 4.098430 5.075114 3.692384 2.902321 20 H 4.654370 4.796964 5.691721 4.448634 2.209977 16 17 18 19 20 16 O 0.000000 17 H 0.963426 0.000000 18 O 3.587268 4.452116 0.000000 19 O 3.255803 4.175240 1.424313 0.000000 20 H 2.722465 3.553820 1.883518 0.966987 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 -0.165060 2.366992 -1.125269 2 6 0 0.720683 1.733842 -1.112289 3 1 0 0.697232 1.103928 -1.999998 4 1 0 1.604230 2.368741 -1.146770 5 6 0 0.731042 0.880222 0.141071 6 1 0 0.797918 1.507271 1.036842 7 6 0 -0.494003 -0.030723 0.274115 8 1 0 -0.323064 -0.732241 1.099402 9 6 0 -1.751177 0.723065 0.503566 10 1 0 -1.726593 1.804054 0.543822 11 6 0 -3.050595 0.014453 0.582984 12 1 0 -3.493330 -0.120028 -0.411067 13 1 0 -3.771362 0.566314 1.187228 14 1 0 -2.929122 -0.986585 1.001699 15 8 0 1.931555 0.110478 0.035872 16 8 0 2.163430 -0.547948 1.277635 17 1 0 2.923336 -0.057606 1.609747 18 8 0 -0.668025 -0.823089 -0.907692 19 8 0 0.126647 -2.000717 -0.805927 20 1 0 1.021262 -1.655786 -0.931429 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0887120 1.1346941 0.9870902 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 508.5164712194 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 = 508.5049419677 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.81D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-15-p213.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001437 -0.000835 -0.001132 Ang= -0.23 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5024 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.836320689 A.U. after 10 cycles NFock= 10 Conv=0.97D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7549, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000229150 0.000065271 0.000022115 2 6 0.000145760 -0.000089056 -0.000178372 3 1 0.000024526 -0.000111582 0.000221900 4 1 0.000197594 0.000134695 0.000056635 5 6 0.000281926 -0.000360059 0.000055988 6 1 -0.000109864 0.000305933 -0.000314146 7 6 -0.000055166 -0.000549154 0.000532708 8 1 0.000038993 -0.000109442 -0.000319146 9 6 0.000147366 0.000248455 -0.000309905 10 1 -0.000077427 0.000218350 0.000120679 11 6 0.000086952 -0.000058991 0.000070809 12 1 -0.000132089 -0.000015485 0.000219000 13 1 -0.000167129 0.000094816 -0.000152899 14 1 0.000009674 -0.000214728 -0.000059809 15 8 -0.000057484 -0.000194734 -0.000467256 16 8 -0.000619421 -0.000112535 0.000972341 17 1 0.000663318 0.000433872 -0.000392733 18 8 -0.000002271 0.000259274 0.000037266 19 8 -0.000682301 -0.000342316 -0.000180113 20 1 0.000536194 0.000397416 0.000064940 ------------------------------------------------------------------- Cartesian Forces: Max 0.000972341 RMS 0.000297715 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000882436 RMS 0.000193275 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 5 6 7 8 9 10 DE= -2.73D-05 DEPred=-1.56D-05 R= 1.75D+00 TightC=F SS= 1.41D+00 RLast= 5.97D-02 DXNew= 7.7146D-01 1.7918D-01 Trust test= 1.75D+00 RLast= 5.97D-02 DXMaxT set to 4.59D-01 ITU= 1 1 1 1 1 0 0 -1 1 0 Eigenvalues --- 0.00097 0.00388 0.00480 0.00586 0.00801 Eigenvalues --- 0.00866 0.00888 0.01403 0.02145 0.04240 Eigenvalues --- 0.04736 0.05252 0.05650 0.05715 0.05908 Eigenvalues --- 0.07153 0.07301 0.07872 0.08722 0.15729 Eigenvalues --- 0.15910 0.15987 0.16000 0.16006 0.16013 Eigenvalues --- 0.16098 0.16186 0.16573 0.17500 0.19675 Eigenvalues --- 0.19916 0.21762 0.23196 0.26090 0.26269 Eigenvalues --- 0.29423 0.30495 0.33333 0.33463 0.33612 Eigenvalues --- 0.33878 0.34000 0.34015 0.34204 0.34321 Eigenvalues --- 0.34397 0.34643 0.35238 0.36599 0.37635 Eigenvalues --- 0.39503 0.43253 0.51835 0.52799 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-6.40162103D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.79049 -0.63929 -0.15462 -0.07886 0.08227 Iteration 1 RMS(Cart)= 0.00993837 RMS(Int)= 0.00009275 Iteration 2 RMS(Cart)= 0.00010169 RMS(Int)= 0.00001793 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001793 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05762 -0.00023 -0.00060 -0.00014 -0.00074 2.05688 R2 2.05743 -0.00025 -0.00058 -0.00022 -0.00079 2.05664 R3 2.05706 -0.00024 -0.00068 -0.00015 -0.00082 2.05624 R4 2.86572 -0.00010 -0.00038 -0.00022 -0.00060 2.86512 R5 2.07015 -0.00042 -0.00113 -0.00043 -0.00156 2.06859 R6 2.89582 -0.00028 -0.00024 -0.00079 -0.00103 2.89479 R7 2.70225 0.00007 0.00026 0.00012 0.00038 2.70263 R8 2.07220 -0.00031 -0.00063 -0.00015 -0.00078 2.07142 R9 2.80377 -0.00026 -0.00037 -0.00084 -0.00121 2.80255 R10 2.70884 0.00022 -0.00013 0.00047 0.00034 2.70918 R11 2.04472 -0.00021 -0.00069 -0.00005 -0.00074 2.04398 R12 2.80096 -0.00027 -0.00033 -0.00059 -0.00092 2.80004 R13 2.07202 -0.00025 -0.00075 -0.00022 -0.00097 2.07105 R14 2.06073 -0.00024 -0.00062 -0.00027 -0.00089 2.05984 R15 2.06331 -0.00022 -0.00061 -0.00010 -0.00071 2.06260 R16 2.69196 0.00065 0.00215 0.00091 0.00306 2.69502 R17 1.82061 -0.00088 -0.00157 -0.00046 -0.00204 1.81857 R18 2.69156 0.00012 0.00070 -0.00040 0.00030 2.69187 R19 1.82734 -0.00065 -0.00115 -0.00038 -0.00154 1.82581 A1 1.88514 0.00002 0.00020 0.00030 0.00050 1.88563 A2 1.89731 -0.00002 0.00006 -0.00025 -0.00019 1.89712 A3 1.92061 0.00004 -0.00032 0.00003 -0.00029 1.92033 A4 1.90615 0.00006 0.00032 0.00023 0.00055 1.90670 A5 1.92661 -0.00002 -0.00006 0.00000 -0.00006 1.92656 A6 1.92724 -0.00007 -0.00019 -0.00030 -0.00049 1.92676 A7 1.93269 -0.00005 0.00009 0.00055 0.00064 1.93333 A8 1.98331 0.00003 0.00012 -0.00005 0.00007 1.98338 A9 1.82135 0.00026 0.00124 0.00073 0.00196 1.82331 A10 1.89450 0.00009 0.00028 0.00058 0.00086 1.89535 A11 1.89339 -0.00006 -0.00194 -0.00016 -0.00210 1.89128 A12 1.93644 -0.00026 0.00011 -0.00168 -0.00158 1.93486 A13 1.89760 0.00001 -0.00007 0.00012 0.00004 1.89765 A14 1.97012 0.00006 0.00009 0.00006 0.00015 1.97026 A15 1.93271 -0.00005 0.00021 -0.00033 -0.00011 1.93260 A16 1.91848 0.00001 0.00071 0.00045 0.00116 1.91964 A17 1.86062 -0.00008 -0.00109 -0.00024 -0.00134 1.85928 A18 1.88122 0.00005 0.00009 -0.00007 0.00002 1.88125 A19 2.08756 -0.00017 -0.00136 -0.00052 -0.00197 2.08559 A20 2.10393 0.00021 0.00160 0.00060 0.00210 2.10604 A21 2.08927 -0.00003 0.00075 0.00037 0.00102 2.09029 A22 1.94341 -0.00003 0.00022 -0.00004 0.00019 1.94359 A23 1.94679 -0.00001 0.00003 -0.00035 -0.00031 1.94648 A24 1.94049 -0.00002 -0.00023 0.00001 -0.00022 1.94026 A25 1.87290 0.00002 0.00013 0.00023 0.00036 1.87326 A26 1.85474 0.00002 -0.00028 0.00003 -0.00026 1.85448 A27 1.90182 0.00002 0.00013 0.00015 0.00028 1.90210 A28 1.89793 -0.00029 -0.00137 -0.00071 -0.00208 1.89585 A29 1.76567 -0.00011 -0.00096 -0.00097 -0.00193 1.76374 A30 1.90751 0.00030 0.00108 -0.00021 0.00087 1.90838 A31 1.78439 0.00032 0.00066 0.00022 0.00088 1.78527 D1 -1.10478 0.00003 -0.00055 0.00397 0.00342 -1.10136 D2 1.03279 0.00012 -0.00002 0.00510 0.00509 1.03787 D3 -3.13875 -0.00002 0.00100 0.00350 0.00449 -3.13426 D4 3.09930 -0.00001 -0.00056 0.00358 0.00302 3.10233 D5 -1.04631 0.00008 -0.00003 0.00472 0.00469 -1.04162 D6 1.06533 -0.00005 0.00099 0.00311 0.00410 1.06943 D7 0.98980 -0.00002 -0.00080 0.00349 0.00269 0.99249 D8 3.12737 0.00008 -0.00027 0.00463 0.00436 3.13173 D9 -1.04417 -0.00006 0.00075 0.00302 0.00377 -1.04040 D10 2.96747 0.00001 0.00684 -0.00414 0.00270 2.97016 D11 -1.18217 0.00007 0.00775 -0.00344 0.00431 -1.17786 D12 0.92880 0.00014 0.00808 -0.00373 0.00436 0.93316 D13 -1.15722 0.00002 0.00726 -0.00303 0.00422 -1.15300 D14 0.97634 0.00008 0.00817 -0.00234 0.00583 0.98217 D15 3.08730 0.00015 0.00850 -0.00262 0.00588 3.09318 D16 0.92166 -0.00016 0.00511 -0.00387 0.00124 0.92290 D17 3.05522 -0.00010 0.00602 -0.00318 0.00285 3.05807 D18 -1.11700 -0.00003 0.00636 -0.00346 0.00290 -1.11410 D19 2.95859 0.00002 -0.00173 0.00039 -0.00134 2.95725 D20 0.89751 -0.00002 -0.00156 -0.00054 -0.00210 0.89541 D21 -1.18204 0.00007 -0.00076 -0.00014 -0.00090 -1.18294 D22 0.01632 -0.00005 -0.02383 -0.00776 -0.03158 -0.01525 D23 3.08286 0.00001 -0.01007 -0.00081 -0.01089 3.07196 D24 2.13812 0.00000 -0.02335 -0.00724 -0.03058 2.10754 D25 -1.07853 0.00007 -0.00960 -0.00029 -0.00990 -1.08843 D26 -2.12368 -0.00006 -0.02422 -0.00733 -0.03155 -2.15523 D27 0.94285 0.00000 -0.01047 -0.00038 -0.01086 0.93199 D28 1.49674 -0.00007 0.00304 -0.00172 0.00132 1.49807 D29 -0.56459 0.00000 0.00365 -0.00154 0.00212 -0.56248 D30 -2.62362 0.00001 0.00335 -0.00190 0.00145 -2.62217 D31 -1.51417 -0.00001 -0.00238 -0.00004 -0.00243 -1.51660 D32 2.67722 -0.00001 -0.00272 -0.00007 -0.00280 2.67442 D33 0.55051 -0.00001 -0.00274 -0.00003 -0.00278 0.54773 D34 1.55229 0.00005 0.01128 0.00688 0.01818 1.57047 D35 -0.53951 0.00005 0.01094 0.00685 0.01781 -0.52170 D36 -2.66622 0.00005 0.01092 0.00690 0.01783 -2.64839 D37 -1.90033 -0.00008 -0.01322 -0.01147 -0.02469 -1.92502 D38 -1.27087 -0.00004 0.00344 -0.00763 -0.00419 -1.27506 Item Value Threshold Converged? Maximum Force 0.000882 0.000450 NO RMS Force 0.000193 0.000300 YES Maximum Displacement 0.047291 0.001800 NO RMS Displacement 0.009933 0.001200 NO Predicted change in Energy=-1.100834D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.164300 -2.401380 -1.043837 2 6 0 -0.721563 -1.768946 -1.045854 3 1 0 -0.702384 -1.164953 -1.950995 4 1 0 -1.604270 -2.405090 -1.057792 5 6 0 -0.727588 -0.879868 0.182249 6 1 0 -0.787021 -1.480083 1.095744 7 6 0 0.493427 0.039925 0.280674 8 1 0 0.325895 0.762039 1.088152 9 6 0 1.756165 -0.701026 0.517142 10 1 0 1.731524 -1.778029 0.613941 11 6 0 3.054957 0.011240 0.553197 12 1 0 3.484078 0.109945 -0.450408 13 1 0 3.783984 -0.517237 1.167503 14 1 0 2.937233 1.026470 0.936322 15 8 0 -1.931669 -0.117060 0.065227 16 8 0 -2.154775 0.573068 1.293164 17 1 0 -2.923744 0.103711 1.631547 18 8 0 0.652176 0.803069 -0.922542 19 8 0 -0.146046 1.980228 -0.843393 20 1 0 -1.039782 1.630533 -0.954939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088453 0.000000 3 H 1.761485 1.088327 0.000000 4 H 1.768629 1.088115 1.774585 0.000000 5 C 2.147964 1.516157 2.152356 2.152341 0.000000 6 H 2.516268 2.161982 3.064162 2.482186 1.094652 7 C 2.796895 2.551057 2.803933 3.488542 1.531857 8 H 3.818208 3.472325 3.742603 4.285011 2.150895 9 C 2.803906 3.118099 3.514454 4.083721 2.512602 10 H 2.364950 2.961864 3.588687 3.783573 2.653354 11 C 4.089884 4.470809 4.666050 5.490204 3.903758 12 H 4.204739 4.644588 4.626401 5.708380 4.372427 13 H 4.641350 5.173556 5.502006 6.127741 4.632118 14 H 4.833254 5.012999 5.136706 6.031363 4.199246 15 O 3.292602 2.329718 2.583480 2.569716 1.430169 16 O 4.437006 3.606956 3.956605 3.833989 2.319917 17 H 4.792617 3.940168 4.402108 3.907382 2.809091 18 O 3.243644 2.918497 2.601088 3.924554 2.440613 19 O 4.397156 3.798488 3.380600 4.626381 3.093587 20 H 4.208804 3.415550 2.986755 4.076208 2.773585 6 7 8 9 10 6 H 0.000000 7 C 2.148095 0.000000 8 H 2.503148 1.096147 0.000000 9 C 2.722040 1.483048 2.124214 0.000000 10 H 2.581467 2.224614 2.941533 1.081625 0.000000 11 C 4.156826 2.576146 2.880566 1.481717 2.226353 12 H 4.812594 3.079509 3.573026 2.139979 2.787244 13 H 4.671863 3.453210 3.687984 2.137475 2.471562 14 H 4.492025 2.715756 2.629080 2.134215 3.069670 15 O 2.056701 2.439704 2.629789 3.761032 4.059420 16 O 2.474905 2.884848 2.496289 4.185806 4.592637 17 H 2.713130 3.675049 3.359885 4.877607 5.123279 18 O 3.370096 1.433638 2.037409 2.356646 3.191839 19 O 4.018066 2.331786 2.331861 3.557889 4.446750 20 H 3.734317 2.531304 2.606449 3.926895 4.664742 11 12 13 14 15 11 C 0.000000 12 H 1.095951 0.000000 13 H 1.090018 1.760948 0.000000 14 H 1.091483 1.749879 1.775799 0.000000 15 O 5.012087 5.444972 5.834711 5.076680 0.000000 16 O 5.291929 5.920404 6.039322 5.124593 1.426143 17 H 6.075875 6.737563 6.752372 5.973765 1.867167 18 O 2.928849 2.953472 3.989952 2.954110 2.915232 19 O 4.009214 4.102461 5.072097 3.685600 2.900458 20 H 4.654403 4.799171 5.690904 4.445043 2.211398 16 17 18 19 20 16 O 0.000000 17 H 0.962348 0.000000 18 O 3.583465 4.449683 0.000000 19 O 3.252686 4.166803 1.424474 0.000000 20 H 2.723125 3.545478 1.883737 0.966175 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 -0.171451 2.373093 -1.115652 2 6 0 0.712620 1.738173 -1.110621 3 1 0 0.681729 1.110374 -1.999086 4 1 0 1.596858 2.371122 -1.149261 5 6 0 0.729916 0.882068 0.140585 6 1 0 0.801141 1.506192 1.037056 7 6 0 -0.492412 -0.031113 0.276972 8 1 0 -0.317852 -0.731989 1.101496 9 6 0 -1.750428 0.719653 0.507573 10 1 0 -1.721797 1.798771 0.575373 11 6 0 -3.050661 0.012499 0.576949 12 1 0 -3.491196 -0.111582 -0.418863 13 1 0 -3.771369 0.559317 1.184987 14 1 0 -2.931425 -0.992527 0.985654 15 8 0 1.930551 0.112806 0.030612 16 8 0 2.165449 -0.545076 1.273953 17 1 0 2.939406 -0.069193 1.591188 18 8 0 -0.666614 -0.825517 -0.903660 19 8 0 0.129252 -2.002543 -0.802019 20 1 0 1.022633 -1.658623 -0.932718 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0900542 1.1362305 0.9866522 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 508.5867725418 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 = 508.5752520060 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.79D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-15-p213.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000327 -0.000510 -0.000646 Ang= -0.10 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) = -497.836330839 A.U. after 11 cycles NFock= 11 Conv=0.72D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7549, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000022471 -0.000040756 0.000035179 2 6 -0.000005191 0.000091746 -0.000006704 3 1 0.000010473 0.000005953 -0.000034065 4 1 -0.000047870 -0.000041279 -0.000003201 5 6 -0.000063290 0.000017280 0.000065433 6 1 0.000031663 -0.000040838 0.000033441 7 6 0.000042588 -0.000130610 0.000052623 8 1 -0.000001838 0.000048230 0.000016412 9 6 -0.000002179 0.000053371 -0.000030133 10 1 -0.000012043 -0.000050330 0.000029751 11 6 0.000001966 -0.000056267 0.000026025 12 1 0.000014404 0.000038114 -0.000048972 13 1 0.000036248 -0.000018023 0.000000569 14 1 0.000007058 0.000055225 0.000036283 15 8 -0.000096345 0.000030582 -0.000016595 16 8 0.000158233 0.000054303 -0.000108103 17 1 -0.000080146 -0.000099041 0.000018839 18 8 -0.000126713 0.000259668 -0.000071382 19 8 0.000204260 -0.000134784 -0.000018806 20 1 -0.000093751 -0.000042545 0.000023405 ------------------------------------------------------------------- Cartesian Forces: Max 0.000259668 RMS 0.000070926 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000209529 RMS 0.000044464 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 5 6 7 8 9 10 11 DE= -1.01D-05 DEPred=-1.10D-05 R= 9.22D-01 TightC=F SS= 1.41D+00 RLast= 7.25D-02 DXNew= 7.7146D-01 2.1737D-01 Trust test= 9.22D-01 RLast= 7.25D-02 DXMaxT set to 4.59D-01 ITU= 1 1 1 1 1 1 0 0 -1 1 0 Eigenvalues --- 0.00088 0.00360 0.00509 0.00588 0.00815 Eigenvalues --- 0.00837 0.00901 0.01430 0.02145 0.04303 Eigenvalues --- 0.04715 0.05295 0.05643 0.05711 0.05872 Eigenvalues --- 0.07155 0.07302 0.07872 0.08727 0.15657 Eigenvalues --- 0.15934 0.15986 0.16001 0.16006 0.16024 Eigenvalues --- 0.16082 0.16198 0.16748 0.17594 0.19629 Eigenvalues --- 0.19994 0.21624 0.23012 0.25846 0.26457 Eigenvalues --- 0.29634 0.30511 0.33349 0.33467 0.33687 Eigenvalues --- 0.33852 0.33995 0.34030 0.34256 0.34345 Eigenvalues --- 0.34376 0.34759 0.35233 0.36637 0.37801 Eigenvalues --- 0.40001 0.43446 0.52049 0.54538 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-3.95985726D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.79747 0.40427 -0.22158 0.00132 0.01853 Iteration 1 RMS(Cart)= 0.00297476 RMS(Int)= 0.00000514 Iteration 2 RMS(Cart)= 0.00000518 RMS(Int)= 0.00000208 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000208 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05688 0.00004 0.00000 0.00005 0.00005 2.05693 R2 2.05664 0.00003 0.00001 0.00003 0.00004 2.05668 R3 2.05624 0.00006 0.00000 0.00012 0.00012 2.05636 R4 2.86512 0.00000 -0.00001 0.00003 0.00001 2.86513 R5 2.06859 0.00005 0.00002 0.00003 0.00005 2.06865 R6 2.89479 0.00007 0.00008 0.00012 0.00020 2.89499 R7 2.70263 0.00002 0.00008 0.00007 0.00014 2.70277 R8 2.07142 0.00004 -0.00007 0.00009 0.00002 2.07144 R9 2.80255 0.00003 0.00010 -0.00006 0.00004 2.80259 R10 2.70918 0.00010 0.00010 0.00029 0.00039 2.70957 R11 2.04398 0.00005 -0.00001 0.00010 0.00009 2.04407 R12 2.80004 0.00006 0.00010 0.00000 0.00010 2.80014 R13 2.07105 0.00005 0.00002 0.00008 0.00010 2.07115 R14 2.05984 0.00003 0.00003 0.00002 0.00005 2.05989 R15 2.06260 0.00006 -0.00002 0.00013 0.00011 2.06272 R16 2.69502 -0.00011 0.00001 -0.00008 -0.00007 2.69495 R17 1.81857 0.00012 0.00001 0.00009 0.00010 1.81867 R18 2.69187 -0.00021 0.00012 -0.00052 -0.00040 2.69147 R19 1.82581 0.00010 0.00002 0.00010 0.00012 1.82593 A1 1.88563 0.00001 0.00002 0.00015 0.00017 1.88580 A2 1.89712 0.00000 -0.00003 -0.00022 -0.00025 1.89687 A3 1.92033 -0.00004 -0.00002 -0.00009 -0.00011 1.92022 A4 1.90670 -0.00001 0.00000 0.00006 0.00006 1.90676 A5 1.92656 0.00003 0.00003 0.00014 0.00018 1.92673 A6 1.92676 0.00000 -0.00001 -0.00004 -0.00005 1.92671 A7 1.93333 -0.00001 -0.00015 0.00005 -0.00010 1.93323 A8 1.98338 0.00002 0.00002 0.00006 0.00007 1.98346 A9 1.82331 -0.00004 -0.00012 -0.00008 -0.00020 1.82311 A10 1.89535 -0.00001 -0.00004 0.00013 0.00009 1.89545 A11 1.89128 0.00003 -0.00002 0.00018 0.00016 1.89144 A12 1.93486 0.00001 0.00032 -0.00036 -0.00003 1.93483 A13 1.89765 0.00000 0.00005 0.00002 0.00007 1.89772 A14 1.97026 0.00003 0.00009 0.00028 0.00037 1.97063 A15 1.93260 -0.00004 -0.00001 -0.00020 -0.00021 1.93239 A16 1.91964 0.00000 -0.00006 0.00002 -0.00004 1.91960 A17 1.85928 -0.00002 0.00003 -0.00039 -0.00036 1.85892 A18 1.88125 0.00003 -0.00011 0.00025 0.00013 1.88138 A19 2.08559 -0.00003 0.00008 -0.00013 -0.00004 2.08555 A20 2.10604 0.00004 -0.00006 0.00018 0.00013 2.10617 A21 2.09029 -0.00001 -0.00018 0.00006 -0.00011 2.09017 A22 1.94359 0.00001 -0.00006 0.00004 -0.00001 1.94358 A23 1.94648 0.00001 0.00008 0.00000 0.00008 1.94655 A24 1.94026 0.00001 0.00004 0.00002 0.00006 1.94033 A25 1.87326 -0.00001 -0.00008 0.00005 -0.00003 1.87323 A26 1.85448 -0.00002 0.00006 -0.00012 -0.00006 1.85442 A27 1.90210 -0.00001 -0.00004 -0.00001 -0.00005 1.90205 A28 1.89585 -0.00011 0.00004 -0.00027 -0.00022 1.89563 A29 1.76374 -0.00008 0.00006 -0.00033 -0.00027 1.76346 A30 1.90838 -0.00006 0.00005 0.00014 0.00019 1.90857 A31 1.78527 -0.00001 -0.00011 0.00023 0.00012 1.78539 D1 -1.10136 0.00003 0.00002 0.00287 0.00290 -1.09847 D2 1.03787 0.00002 -0.00014 0.00313 0.00300 1.04087 D3 -3.13426 0.00002 0.00019 0.00268 0.00287 -3.13139 D4 3.10233 0.00002 -0.00002 0.00266 0.00264 3.10497 D5 -1.04162 0.00001 -0.00017 0.00292 0.00274 -1.03888 D6 1.06943 0.00001 0.00015 0.00246 0.00261 1.07204 D7 0.99249 0.00000 -0.00003 0.00252 0.00249 0.99498 D8 3.13173 -0.00001 -0.00019 0.00278 0.00259 3.13432 D9 -1.04040 -0.00001 0.00013 0.00232 0.00246 -1.03795 D10 2.97016 -0.00001 0.00177 0.00039 0.00216 2.97232 D11 -1.17786 0.00001 0.00179 0.00061 0.00241 -1.17545 D12 0.93316 0.00003 0.00171 0.00097 0.00268 0.93584 D13 -1.15300 -0.00002 0.00155 0.00060 0.00216 -1.15084 D14 0.98217 0.00000 0.00158 0.00082 0.00240 0.98457 D15 3.09318 0.00002 0.00150 0.00118 0.00268 3.09586 D16 0.92290 0.00002 0.00169 0.00070 0.00239 0.92529 D17 3.05807 0.00004 0.00172 0.00091 0.00263 3.06070 D18 -1.11410 0.00006 0.00163 0.00128 0.00291 -1.11119 D19 2.95725 0.00001 -0.00050 0.00050 -0.00001 2.95725 D20 0.89541 0.00002 -0.00026 0.00039 0.00013 0.89554 D21 -1.18294 0.00001 -0.00038 0.00032 -0.00006 -1.18300 D22 -0.01525 0.00000 0.00523 -0.00233 0.00291 -0.01235 D23 3.07196 0.00000 0.00267 -0.00010 0.00256 3.07453 D24 2.10754 0.00002 0.00533 -0.00211 0.00322 2.11076 D25 -1.08843 0.00002 0.00276 0.00012 0.00288 -1.08555 D26 -2.15523 0.00001 0.00526 -0.00242 0.00284 -2.15239 D27 0.93199 0.00001 0.00270 -0.00020 0.00250 0.93449 D28 1.49807 -0.00001 0.00048 -0.00043 0.00005 1.49812 D29 -0.56248 0.00002 0.00041 -0.00011 0.00030 -0.56218 D30 -2.62217 0.00002 0.00052 -0.00006 0.00046 -2.62171 D31 -1.51660 0.00002 0.00013 0.00173 0.00187 -1.51473 D32 2.67442 0.00002 0.00022 0.00164 0.00186 2.67628 D33 0.54773 0.00002 0.00019 0.00163 0.00183 0.54955 D34 1.57047 0.00003 -0.00243 0.00396 0.00153 1.57200 D35 -0.52170 0.00002 -0.00234 0.00386 0.00152 -0.52018 D36 -2.64839 0.00002 -0.00237 0.00386 0.00149 -2.64690 D37 -1.92502 0.00004 0.00109 0.00306 0.00416 -1.92086 D38 -1.27506 0.00006 0.00090 0.00222 0.00312 -1.27194 Item Value Threshold Converged? Maximum Force 0.000210 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.009945 0.001800 NO RMS Displacement 0.002975 0.001200 NO Predicted change in Energy=-9.487660D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.162555 -2.405495 -1.039576 2 6 0 -0.721553 -1.770583 -1.044631 3 1 0 -0.698842 -1.168091 -1.950716 4 1 0 -1.605898 -2.404541 -1.057428 5 6 0 -0.727862 -0.879726 0.182189 6 1 0 -0.788139 -1.478693 1.096480 7 6 0 0.493528 0.039807 0.280041 8 1 0 0.326808 0.761747 1.087860 9 6 0 1.756596 -0.701085 0.515053 10 1 0 1.732511 -1.778429 0.608679 11 6 0 3.055122 0.011646 0.553538 12 1 0 3.483718 0.114856 -0.449895 13 1 0 3.784764 -0.519077 1.165219 14 1 0 2.937170 1.025247 0.941050 15 8 0 -1.931595 -0.116551 0.063079 16 8 0 -2.155062 0.575412 1.289875 17 1 0 -2.922140 0.104212 1.630138 18 8 0 0.650979 0.803771 -0.923070 19 8 0 -0.146749 1.980911 -0.842493 20 1 0 -1.041015 1.631220 -0.950289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088478 0.000000 3 H 1.761632 1.088349 0.000000 4 H 1.768543 1.088178 1.774689 0.000000 5 C 2.147912 1.516164 2.152505 2.152360 0.000000 6 H 2.515058 2.161941 3.064286 2.482990 1.094680 7 C 2.798291 2.551213 2.803041 3.488731 1.531962 8 H 3.818951 3.472646 3.742883 4.285205 2.151046 9 C 2.804078 3.117316 3.511023 4.084216 2.513015 10 H 2.361084 2.959041 3.582525 3.783239 2.653865 11 C 4.092375 4.471438 4.664259 5.491655 3.904282 12 H 4.210703 4.646815 4.625172 5.711448 4.373343 13 H 4.641131 5.172677 5.498453 6.128161 4.632517 14 H 4.836462 5.014564 5.137472 6.032978 4.199673 15 O 3.292503 2.329602 2.584722 2.568367 1.430243 16 O 4.436609 3.606738 3.957500 3.832953 2.319761 17 H 4.789712 3.938506 4.402763 3.905041 2.807052 18 O 3.248310 2.919917 2.601213 3.924895 2.440688 19 O 4.401713 3.800654 3.383664 4.626824 3.093689 20 H 4.213268 3.418073 2.992337 4.076510 2.772259 6 7 8 9 10 6 H 0.000000 7 C 2.148275 0.000000 8 H 2.502549 1.096159 0.000000 9 C 2.723676 1.483068 2.124212 0.000000 10 H 2.584854 2.224649 2.942466 1.081673 0.000000 11 C 4.157710 2.576307 2.879557 1.481768 2.226367 12 H 4.814502 3.078908 3.570608 2.140054 2.787800 13 H 4.673011 3.453712 3.688354 2.137594 2.471325 14 H 4.491303 2.716507 2.627733 2.134350 3.069572 15 O 2.056901 2.439824 2.630963 3.761478 4.060196 16 O 2.474919 2.884730 2.497040 4.186987 4.595413 17 H 2.710044 3.673376 3.358880 4.876729 5.123816 18 O 3.370354 1.433844 2.037325 2.356942 3.191194 19 O 4.017445 2.331936 2.331712 3.557915 4.446364 20 H 3.731591 2.530046 2.604031 3.926003 4.663533 11 12 13 14 15 11 C 0.000000 12 H 1.096003 0.000000 13 H 1.090045 1.760992 0.000000 14 H 1.091542 1.749930 1.775838 0.000000 15 O 5.012418 5.444475 5.835538 5.077343 0.000000 16 O 5.292074 5.919016 6.041107 5.123950 1.426106 17 H 6.074150 6.735106 6.751829 5.971153 1.866973 18 O 2.930484 2.953457 3.991427 2.958153 2.913618 19 O 4.009849 4.100803 5.073228 3.688479 2.899153 20 H 4.654337 4.798225 5.690984 4.446384 2.207884 16 17 18 19 20 16 O 0.000000 17 H 0.962401 0.000000 18 O 3.580941 4.446958 0.000000 19 O 3.248961 4.163977 1.424262 0.000000 20 H 2.715542 3.539631 1.883682 0.966238 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 -0.170297 2.378784 -1.108455 2 6 0 0.712251 1.741690 -1.106639 3 1 0 0.678523 1.116330 -1.996746 4 1 0 1.597858 2.372849 -1.144981 5 6 0 0.729575 0.882418 0.142402 6 1 0 0.800946 1.504368 1.040405 7 6 0 -0.492806 -0.031189 0.276627 8 1 0 -0.319153 -0.732702 1.100817 9 6 0 -1.751604 0.718688 0.505982 10 1 0 -1.724059 1.798006 0.571795 11 6 0 -3.051274 0.010497 0.576395 12 1 0 -3.490756 -0.117190 -0.419484 13 1 0 -3.773151 0.558523 1.182002 14 1 0 -2.931526 -0.993183 0.988405 15 8 0 1.930223 0.113375 0.030102 16 8 0 2.165146 -0.547624 1.271743 17 1 0 2.936876 -0.069858 1.591725 18 8 0 -0.664796 -0.825203 -0.904842 19 8 0 0.131049 -2.001941 -0.802662 20 1 0 1.024915 -1.657405 -0.928809 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0903432 1.1367094 0.9862762 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 508.5971915528 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 = 508.5856718315 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.79D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-15-p213.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000642 0.000155 -0.000194 Ang= -0.08 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5024 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.836331863 A.U. after 9 cycles NFock= 9 Conv=0.76D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7549, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000004634 -0.000029409 0.000012703 2 6 0.000018651 0.000038688 -0.000011399 3 1 0.000003231 0.000007315 -0.000011801 4 1 -0.000020820 -0.000013583 -0.000001257 5 6 -0.000016628 0.000002340 -0.000035482 6 1 0.000018970 -0.000024427 0.000023279 7 6 0.000030800 -0.000032199 0.000010238 8 1 -0.000003602 0.000023418 0.000020612 9 6 -0.000024068 0.000010420 -0.000011594 10 1 0.000000284 -0.000012608 0.000030942 11 6 -0.000002133 -0.000036594 0.000003000 12 1 -0.000007373 0.000033378 -0.000022257 13 1 0.000009412 -0.000009049 -0.000008090 14 1 0.000003738 0.000029257 0.000025987 15 8 0.000008693 0.000035765 0.000049812 16 8 0.000042488 0.000006228 -0.000068222 17 1 -0.000059509 -0.000028627 0.000043565 18 8 -0.000061825 0.000078216 -0.000052365 19 8 0.000104333 -0.000047622 0.000029980 20 1 -0.000049278 -0.000030905 -0.000027651 ------------------------------------------------------------------- Cartesian Forces: Max 0.000104333 RMS 0.000032704 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000096959 RMS 0.000020666 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 5 6 7 8 9 10 11 12 DE= -1.02D-06 DEPred=-9.49D-07 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 1.47D-02 DXNew= 7.7146D-01 4.4082D-02 Trust test= 1.08D+00 RLast= 1.47D-02 DXMaxT set to 4.59D-01 ITU= 1 1 1 1 1 1 1 0 0 -1 1 0 Eigenvalues --- 0.00095 0.00277 0.00503 0.00603 0.00711 Eigenvalues --- 0.00879 0.00945 0.01470 0.02524 0.04300 Eigenvalues --- 0.04718 0.05275 0.05622 0.05714 0.05965 Eigenvalues --- 0.07155 0.07297 0.07886 0.08717 0.15848 Eigenvalues --- 0.15938 0.15986 0.16006 0.16009 0.16022 Eigenvalues --- 0.16187 0.16370 0.16853 0.17801 0.19654 Eigenvalues --- 0.20105 0.21972 0.23071 0.25958 0.26685 Eigenvalues --- 0.29821 0.30468 0.33353 0.33464 0.33736 Eigenvalues --- 0.33881 0.33984 0.34058 0.34281 0.34365 Eigenvalues --- 0.34400 0.35064 0.35284 0.36651 0.37382 Eigenvalues --- 0.39086 0.42782 0.51983 0.53743 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-1.01593903D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.31065 -0.20014 -0.22498 0.09450 0.01996 Iteration 1 RMS(Cart)= 0.00199107 RMS(Int)= 0.00000426 Iteration 2 RMS(Cart)= 0.00000366 RMS(Int)= 0.00000239 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000239 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05693 0.00002 0.00001 0.00003 0.00004 2.05696 R2 2.05668 0.00001 0.00000 0.00000 0.00000 2.05668 R3 2.05636 0.00002 0.00004 0.00003 0.00007 2.05643 R4 2.86513 0.00001 0.00000 0.00000 -0.00001 2.86513 R5 2.06865 0.00003 -0.00001 0.00004 0.00003 2.06868 R6 2.89499 0.00000 -0.00002 0.00008 0.00006 2.89505 R7 2.70277 0.00001 0.00004 0.00003 0.00007 2.70284 R8 2.07144 0.00003 0.00000 0.00006 0.00005 2.07149 R9 2.80259 -0.00002 -0.00007 -0.00005 -0.00011 2.80248 R10 2.70957 0.00004 0.00019 0.00009 0.00028 2.70985 R11 2.04407 0.00002 0.00004 -0.00001 0.00003 2.04409 R12 2.80014 0.00001 -0.00003 0.00005 0.00002 2.80015 R13 2.07115 0.00002 0.00002 0.00001 0.00004 2.07118 R14 2.05989 0.00001 0.00000 -0.00002 -0.00002 2.05987 R15 2.06272 0.00004 0.00004 0.00008 0.00011 2.06283 R16 2.69495 -0.00003 0.00001 -0.00004 -0.00004 2.69491 R17 1.81867 0.00008 0.00001 0.00006 0.00007 1.81875 R18 2.69147 -0.00010 -0.00020 -0.00025 -0.00045 2.69102 R19 1.82593 0.00006 0.00001 0.00003 0.00005 1.82597 A1 1.88580 0.00001 0.00008 0.00011 0.00019 1.88600 A2 1.89687 -0.00001 -0.00012 -0.00011 -0.00023 1.89664 A3 1.92022 0.00000 0.00000 -0.00007 -0.00007 1.92015 A4 1.90676 0.00000 0.00003 0.00003 0.00006 1.90682 A5 1.92673 0.00000 0.00006 0.00011 0.00017 1.92690 A6 1.92671 0.00000 -0.00005 -0.00007 -0.00012 1.92658 A7 1.93323 0.00000 0.00004 -0.00012 -0.00008 1.93315 A8 1.98346 0.00000 0.00004 -0.00001 0.00003 1.98348 A9 1.82311 0.00001 -0.00001 0.00014 0.00013 1.82324 A10 1.89545 0.00000 0.00008 -0.00011 -0.00003 1.89542 A11 1.89144 0.00000 0.00008 -0.00009 -0.00001 1.89143 A12 1.93483 -0.00001 -0.00023 0.00020 -0.00003 1.93480 A13 1.89772 0.00000 0.00003 0.00002 0.00005 1.89777 A14 1.97063 0.00002 0.00015 0.00005 0.00020 1.97083 A15 1.93239 -0.00002 -0.00011 0.00003 -0.00008 1.93230 A16 1.91960 -0.00001 0.00000 0.00005 0.00005 1.91965 A17 1.85892 0.00001 -0.00014 -0.00009 -0.00023 1.85869 A18 1.88138 0.00000 0.00005 -0.00007 -0.00002 1.88136 A19 2.08555 0.00001 -0.00003 -0.00002 -0.00004 2.08551 A20 2.10617 -0.00002 0.00005 -0.00003 0.00003 2.10620 A21 2.09017 0.00001 -0.00005 0.00008 0.00005 2.09022 A22 1.94358 0.00000 -0.00002 0.00004 0.00001 1.94360 A23 1.94655 0.00000 -0.00001 0.00008 0.00008 1.94663 A24 1.94033 0.00000 0.00003 -0.00003 0.00000 1.94032 A25 1.87323 0.00001 0.00001 0.00010 0.00011 1.87334 A26 1.85442 -0.00001 0.00000 -0.00016 -0.00016 1.85426 A27 1.90205 0.00000 0.00000 -0.00004 -0.00004 1.90201 A28 1.89563 0.00003 -0.00011 0.00006 -0.00005 1.89558 A29 1.76346 0.00003 -0.00015 0.00023 0.00008 1.76354 A30 1.90857 -0.00001 0.00002 0.00001 0.00003 1.90860 A31 1.78539 -0.00002 0.00008 -0.00008 0.00000 1.78539 D1 -1.09847 0.00002 0.00142 0.00189 0.00331 -1.09515 D2 1.04087 0.00002 0.00158 0.00165 0.00323 1.04410 D3 -3.13139 0.00001 0.00132 0.00198 0.00330 -3.12809 D4 3.10497 0.00001 0.00129 0.00173 0.00302 3.10798 D5 -1.03888 0.00001 0.00145 0.00149 0.00293 -1.03595 D6 1.07204 0.00000 0.00119 0.00182 0.00300 1.07504 D7 0.99498 0.00001 0.00124 0.00166 0.00291 0.99788 D8 3.13432 0.00001 0.00140 0.00143 0.00283 3.13714 D9 -1.03795 0.00000 0.00114 0.00175 0.00289 -1.03506 D10 2.97232 0.00000 0.00002 0.00046 0.00048 2.97280 D11 -1.17545 0.00000 0.00015 0.00057 0.00072 -1.17474 D12 0.93584 0.00000 0.00024 0.00053 0.00077 0.93661 D13 -1.15084 -0.00001 0.00016 0.00022 0.00037 -1.15047 D14 0.98457 0.00000 0.00028 0.00033 0.00061 0.98518 D15 3.09586 -0.00001 0.00037 0.00029 0.00067 3.09652 D16 0.92529 -0.00001 0.00016 0.00015 0.00032 0.92561 D17 3.06070 0.00000 0.00029 0.00026 0.00056 3.06126 D18 -1.11119 -0.00001 0.00038 0.00023 0.00061 -1.11058 D19 2.95725 0.00000 0.00020 0.00015 0.00036 2.95760 D20 0.89554 0.00000 0.00013 0.00026 0.00039 0.89593 D21 -1.18300 0.00000 0.00012 0.00033 0.00045 -1.18255 D22 -0.01235 0.00000 0.00118 -0.00120 -0.00001 -0.01236 D23 3.07453 0.00000 0.00129 -0.00053 0.00077 3.07529 D24 2.11076 0.00000 0.00133 -0.00110 0.00023 2.11099 D25 -1.08555 0.00000 0.00144 -0.00043 0.00101 -1.08454 D26 -2.15239 0.00001 0.00119 -0.00122 -0.00003 -2.15241 D27 0.93449 0.00001 0.00130 -0.00055 0.00075 0.93524 D28 1.49812 -0.00001 -0.00034 0.00075 0.00041 1.49853 D29 -0.56218 -0.00001 -0.00023 0.00076 0.00053 -0.56165 D30 -2.62171 0.00000 -0.00019 0.00078 0.00060 -2.62111 D31 -1.51473 0.00003 0.00065 0.00300 0.00365 -1.51108 D32 2.67628 0.00002 0.00067 0.00278 0.00345 2.67973 D33 0.54955 0.00002 0.00065 0.00280 0.00346 0.55301 D34 1.57200 0.00003 0.00077 0.00367 0.00443 1.57643 D35 -0.52018 0.00002 0.00078 0.00345 0.00423 -0.51594 D36 -2.64690 0.00002 0.00077 0.00346 0.00423 -2.64267 D37 -1.92086 0.00000 0.00052 0.00091 0.00143 -1.91943 D38 -1.27194 -0.00004 0.00014 -0.00215 -0.00201 -1.27395 Item Value Threshold Converged? Maximum Force 0.000097 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.008568 0.001800 NO RMS Displacement 0.001991 0.001200 NO Predicted change in Energy=-3.560380D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.160870 -2.408557 -1.037035 2 6 0 -0.721551 -1.771289 -1.044253 3 1 0 -0.695650 -1.169396 -1.950651 4 1 0 -1.607437 -2.403127 -1.058282 5 6 0 -0.727998 -0.879896 0.182173 6 1 0 -0.788393 -1.478544 1.096684 7 6 0 0.493457 0.039621 0.279865 8 1 0 0.326890 0.761644 1.087680 9 6 0 1.756669 -0.701042 0.514450 10 1 0 1.732761 -1.778415 0.607962 11 6 0 3.055001 0.012020 0.553651 12 1 0 3.481940 0.119389 -0.450073 13 1 0 3.785822 -0.520691 1.162171 14 1 0 2.937267 1.024151 0.945218 15 8 0 -1.931690 -0.116639 0.062727 16 8 0 -2.154828 0.576138 1.289101 17 1 0 -2.921119 0.104422 1.630527 18 8 0 0.650503 0.803838 -0.923313 19 8 0 -0.146647 1.981042 -0.842124 20 1 0 -1.040973 1.631885 -0.951376 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088499 0.000000 3 H 1.761772 1.088349 0.000000 4 H 1.768444 1.088214 1.774759 0.000000 5 C 2.147873 1.516160 2.152625 2.152295 0.000000 6 H 2.513719 2.161892 3.064380 2.483862 1.094696 7 C 2.799717 2.551260 2.801945 3.488755 1.531995 8 H 3.819967 3.472768 3.742453 4.285155 2.151136 9 C 2.805225 3.117139 3.508553 4.085069 2.513158 10 H 2.360917 2.958633 3.579746 3.784647 2.654047 11 C 4.094566 4.471670 4.662044 5.492686 3.904432 12 H 4.214800 4.647263 4.622225 5.712685 4.372857 13 H 4.641209 5.171916 5.494913 6.128721 4.632925 14 H 4.839545 5.015918 5.137684 6.034450 4.200214 15 O 3.292594 2.329744 2.586461 2.567066 1.430281 16 O 4.436414 3.606831 3.958797 3.832214 2.319734 17 H 4.788487 3.938380 4.404561 3.904261 2.806491 18 O 3.251485 2.920349 2.600232 3.924428 2.440763 19 O 4.404672 3.801494 3.384596 4.626183 3.093884 20 H 4.216270 3.419393 2.994156 4.075982 2.773433 6 7 8 9 10 6 H 0.000000 7 C 2.148292 0.000000 8 H 2.502475 1.096187 0.000000 9 C 2.724123 1.483009 2.124220 0.000000 10 H 2.585535 2.224584 2.942533 1.081688 0.000000 11 C 4.157926 2.576282 2.879186 1.481776 2.226416 12 H 4.814727 3.077369 3.568125 2.140087 2.789396 13 H 4.673887 3.454284 3.689735 2.137646 2.470644 14 H 4.490765 2.717389 2.627408 2.134401 3.069032 15 O 2.056934 2.439858 2.631177 3.761592 4.060416 16 O 2.475052 2.884410 2.496780 4.187013 4.595782 17 H 2.709112 3.672577 3.358004 4.876074 5.123408 18 O 3.370472 1.433990 2.037301 2.356995 3.191256 19 O 4.017406 2.331889 2.331375 3.557594 4.446171 20 H 3.732709 2.530955 2.605018 3.926575 4.664255 11 12 13 14 15 11 C 0.000000 12 H 1.096024 0.000000 13 H 1.090035 1.761072 0.000000 14 H 1.091602 1.749886 1.775852 0.000000 15 O 5.012449 5.442983 5.836264 5.078084 0.000000 16 O 5.291638 5.916629 6.042389 5.123319 1.426086 17 H 6.073073 6.732628 6.752273 5.969610 1.867038 18 O 2.930872 2.951179 3.991722 2.961289 2.913293 19 O 4.009462 4.097084 5.073478 3.690631 2.899207 20 H 4.654683 4.795382 5.691978 4.448911 2.208873 16 17 18 19 20 16 O 0.000000 17 H 0.962439 0.000000 18 O 3.580014 4.446095 0.000000 19 O 3.247871 4.163340 1.424025 0.000000 20 H 2.715697 3.540383 1.883492 0.966264 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 -0.168372 2.382323 -1.105116 2 6 0 0.712429 1.742776 -1.105502 3 1 0 0.675576 1.118315 -1.996116 4 1 0 1.599597 2.371749 -1.144730 5 6 0 0.729702 0.882541 0.142873 6 1 0 0.801126 1.503872 1.041318 7 6 0 -0.492808 -0.031036 0.276497 8 1 0 -0.319435 -0.732917 1.100470 9 6 0 -1.751740 0.718591 0.505544 10 1 0 -1.724325 1.797912 0.571608 11 6 0 -3.051255 0.010130 0.576299 12 1 0 -3.488989 -0.121371 -0.419875 13 1 0 -3.774377 0.559902 1.178811 14 1 0 -2.931775 -0.992122 0.992005 15 8 0 1.930278 0.113382 0.030115 16 8 0 2.164694 -0.548867 1.271162 17 1 0 2.935641 -0.070702 1.592546 18 8 0 -0.664304 -0.824901 -0.905321 19 8 0 0.130897 -2.001761 -0.802828 20 1 0 1.024839 -1.657800 -0.930203 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0901799 1.1369170 0.9862228 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 508.5977543789 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 = 508.5862347887 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.79D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-15-p213.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000203 0.000045 0.000028 Ang= -0.02 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5024 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.836332472 A.U. after 8 cycles NFock= 8 Conv=0.58D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7549, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000003154 -0.000008506 0.000001694 2 6 0.000008701 0.000007336 0.000000824 3 1 -0.000002362 0.000007089 -0.000006119 4 1 -0.000007148 -0.000001022 -0.000003348 5 6 -0.000008990 0.000022041 -0.000029956 6 1 0.000014164 -0.000023116 0.000019373 7 6 0.000010150 0.000041401 -0.000033745 8 1 -0.000004726 -0.000002037 0.000010194 9 6 -0.000014436 -0.000038714 0.000013708 10 1 0.000004917 0.000001228 0.000024088 11 6 0.000006668 -0.000020655 -0.000010857 12 1 -0.000017268 0.000028957 -0.000009625 13 1 -0.000003681 -0.000003566 -0.000010491 14 1 0.000002656 0.000014746 0.000020888 15 8 0.000040730 0.000019909 0.000053440 16 8 0.000008792 -0.000008644 -0.000053279 17 1 -0.000035599 -0.000010859 0.000027244 18 8 0.000014314 -0.000044934 -0.000020655 19 8 -0.000001268 0.000029708 0.000014688 20 1 -0.000018769 -0.000010363 -0.000008067 ------------------------------------------------------------------- Cartesian Forces: Max 0.000053440 RMS 0.000020597 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000064256 RMS 0.000014316 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 5 6 7 8 9 10 11 12 13 DE= -6.09D-07 DEPred=-3.56D-07 R= 1.71D+00 Trust test= 1.71D+00 RLast= 1.38D-02 DXMaxT set to 4.59D-01 ITU= 0 1 1 1 1 1 1 1 0 0 -1 1 0 Eigenvalues --- 0.00088 0.00136 0.00494 0.00591 0.00659 Eigenvalues --- 0.00893 0.00938 0.01500 0.02452 0.04295 Eigenvalues --- 0.04752 0.05278 0.05677 0.05710 0.06155 Eigenvalues --- 0.07156 0.07279 0.07903 0.08735 0.15824 Eigenvalues --- 0.15951 0.15986 0.15999 0.16019 0.16028 Eigenvalues --- 0.16184 0.16443 0.16791 0.17944 0.19673 Eigenvalues --- 0.20147 0.22282 0.22746 0.26338 0.26831 Eigenvalues --- 0.29898 0.30704 0.33353 0.33480 0.33849 Eigenvalues --- 0.33873 0.33925 0.34019 0.34281 0.34364 Eigenvalues --- 0.34466 0.35078 0.35322 0.36645 0.37763 Eigenvalues --- 0.41314 0.45406 0.52144 0.53281 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-7.62266998D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.94066 -0.70749 -0.15732 -0.15572 0.07986 Iteration 1 RMS(Cart)= 0.00345234 RMS(Int)= 0.00001164 Iteration 2 RMS(Cart)= 0.00001202 RMS(Int)= 0.00000064 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000064 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05696 0.00001 0.00004 0.00003 0.00007 2.05704 R2 2.05668 0.00001 0.00000 0.00002 0.00002 2.05670 R3 2.05643 0.00001 0.00009 0.00002 0.00011 2.05654 R4 2.86513 0.00000 0.00000 -0.00003 -0.00003 2.86510 R5 2.06868 0.00003 0.00003 0.00009 0.00011 2.06879 R6 2.89505 -0.00002 0.00006 -0.00007 -0.00001 2.89504 R7 2.70284 -0.00001 0.00008 -0.00003 0.00006 2.70290 R8 2.07149 0.00001 0.00006 0.00003 0.00009 2.07158 R9 2.80248 0.00000 -0.00014 0.00001 -0.00013 2.80235 R10 2.70985 0.00000 0.00036 -0.00001 0.00035 2.71020 R11 2.04409 0.00000 0.00005 -0.00002 0.00003 2.04413 R12 2.80015 0.00000 0.00000 0.00002 0.00002 2.80017 R13 2.07118 0.00000 0.00005 -0.00001 0.00004 2.07123 R14 2.05987 -0.00001 -0.00002 -0.00005 -0.00007 2.05979 R15 2.06283 0.00002 0.00013 0.00010 0.00024 2.06307 R16 2.69491 -0.00003 -0.00005 -0.00003 -0.00008 2.69483 R17 1.81875 0.00004 0.00008 0.00007 0.00015 1.81890 R18 2.69102 0.00003 -0.00057 0.00012 -0.00045 2.69057 R19 1.82597 0.00002 0.00006 0.00003 0.00009 1.82606 A1 1.88600 0.00000 0.00023 0.00009 0.00032 1.88632 A2 1.89664 0.00000 -0.00029 0.00001 -0.00028 1.89636 A3 1.92015 0.00000 -0.00007 -0.00010 -0.00017 1.91998 A4 1.90682 0.00000 0.00008 -0.00001 0.00007 1.90689 A5 1.92690 0.00000 0.00020 0.00003 0.00023 1.92713 A6 1.92658 0.00000 -0.00014 -0.00002 -0.00016 1.92643 A7 1.93315 0.00000 -0.00004 -0.00006 -0.00011 1.93305 A8 1.98348 -0.00001 0.00006 -0.00017 -0.00011 1.98337 A9 1.82324 0.00000 0.00012 0.00000 0.00012 1.82336 A10 1.89542 0.00000 0.00002 0.00002 0.00004 1.89545 A11 1.89143 0.00000 0.00003 0.00015 0.00018 1.89160 A12 1.93480 0.00000 -0.00017 0.00007 -0.00010 1.93470 A13 1.89777 0.00000 0.00006 -0.00005 0.00001 1.89778 A14 1.97083 0.00000 0.00028 -0.00012 0.00016 1.97099 A15 1.93230 -0.00001 -0.00014 -0.00019 -0.00033 1.93197 A16 1.91965 0.00000 0.00004 0.00018 0.00022 1.91987 A17 1.85869 0.00001 -0.00032 0.00009 -0.00023 1.85846 A18 1.88136 0.00001 0.00004 0.00011 0.00015 1.88151 A19 2.08551 0.00003 -0.00006 0.00002 -0.00003 2.08548 A20 2.10620 -0.00004 0.00006 -0.00017 -0.00010 2.10610 A21 2.09022 0.00002 0.00004 0.00019 0.00023 2.09045 A22 1.94360 0.00000 0.00001 0.00004 0.00005 1.94365 A23 1.94663 0.00000 0.00007 0.00003 0.00010 1.94673 A24 1.94032 0.00000 0.00001 -0.00006 -0.00005 1.94027 A25 1.87334 0.00001 0.00012 0.00025 0.00037 1.87371 A26 1.85426 -0.00001 -0.00017 -0.00022 -0.00039 1.85387 A27 1.90201 0.00000 -0.00004 -0.00005 -0.00009 1.90192 A28 1.89558 0.00006 -0.00012 0.00022 0.00010 1.89567 A29 1.76354 0.00003 -0.00002 0.00013 0.00011 1.76365 A30 1.90860 -0.00001 0.00007 -0.00009 -0.00003 1.90857 A31 1.78539 -0.00001 0.00007 0.00000 0.00007 1.78546 D1 -1.09515 0.00000 0.00401 0.00114 0.00515 -1.09000 D2 1.04410 0.00000 0.00404 0.00100 0.00504 1.04914 D3 -3.12809 0.00000 0.00394 0.00099 0.00493 -3.12316 D4 3.10798 0.00000 0.00365 0.00107 0.00472 3.11270 D5 -1.03595 0.00000 0.00368 0.00093 0.00461 -1.03134 D6 1.07504 0.00000 0.00358 0.00092 0.00450 1.07954 D7 0.99788 0.00001 0.00352 0.00107 0.00459 1.00247 D8 3.13714 0.00000 0.00355 0.00093 0.00448 -3.14157 D9 -1.03506 0.00000 0.00345 0.00092 0.00437 -1.03069 D10 2.97280 0.00000 0.00027 -0.00007 0.00021 2.97301 D11 -1.17474 -0.00001 0.00056 0.00004 0.00060 -1.17413 D12 0.93661 -0.00001 0.00071 -0.00004 0.00066 0.93728 D13 -1.15047 0.00000 0.00027 -0.00025 0.00002 -1.15045 D14 0.98518 -0.00001 0.00056 -0.00014 0.00041 0.98559 D15 3.09652 -0.00001 0.00070 -0.00022 0.00048 3.09700 D16 0.92561 0.00000 0.00021 -0.00001 0.00020 0.92581 D17 3.06126 0.00000 0.00050 0.00009 0.00059 3.06185 D18 -1.11058 -0.00001 0.00064 0.00001 0.00065 -1.10993 D19 2.95760 0.00000 0.00050 -0.00040 0.00010 2.95770 D20 0.89593 -0.00001 0.00048 -0.00041 0.00008 0.89601 D21 -1.18255 -0.00001 0.00055 -0.00057 -0.00002 -1.18257 D22 -0.01236 0.00000 0.00000 -0.00278 -0.00278 -0.01514 D23 3.07529 0.00000 0.00114 -0.00183 -0.00069 3.07460 D24 2.11099 0.00000 0.00031 -0.00281 -0.00249 2.10849 D25 -1.08454 -0.00001 0.00145 -0.00186 -0.00041 -1.08495 D26 -2.15241 0.00001 -0.00003 -0.00254 -0.00257 -2.15498 D27 0.93524 0.00001 0.00111 -0.00159 -0.00048 0.93476 D28 1.49853 0.00000 0.00023 -0.00023 0.00001 1.49854 D29 -0.56165 0.00000 0.00042 -0.00012 0.00030 -0.56135 D30 -2.62111 -0.00001 0.00052 -0.00043 0.00009 -2.62102 D31 -1.51108 0.00003 0.00388 0.00470 0.00857 -1.50250 D32 2.67973 0.00002 0.00368 0.00433 0.00801 2.68774 D33 0.55301 0.00002 0.00367 0.00441 0.00809 0.56110 D34 1.57643 0.00002 0.00501 0.00564 0.01066 1.58709 D35 -0.51594 0.00001 0.00481 0.00527 0.01009 -0.50586 D36 -2.64267 0.00002 0.00481 0.00536 0.01017 -2.63250 D37 -1.91943 -0.00001 0.00188 -0.00105 0.00083 -1.91860 D38 -1.27395 -0.00001 -0.00149 0.00127 -0.00022 -1.27417 Item Value Threshold Converged? Maximum Force 0.000064 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.013858 0.001800 NO RMS Displacement 0.003452 0.001200 NO Predicted change in Energy=-5.774703D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.158846 -2.412629 -1.033149 2 6 0 -0.721005 -1.771801 -1.043799 3 1 0 -0.689952 -1.170554 -1.950476 4 1 0 -1.609244 -2.400368 -1.060210 5 6 0 -0.728017 -0.879935 0.182261 6 1 0 -0.788761 -1.478357 1.096969 7 6 0 0.493476 0.039514 0.280036 8 1 0 0.326740 0.761814 1.087632 9 6 0 1.756702 -0.700980 0.514642 10 1 0 1.732528 -1.778138 0.610721 11 6 0 3.054985 0.012236 0.552996 12 1 0 3.477469 0.126723 -0.451851 13 1 0 3.788548 -0.524041 1.154978 14 1 0 2.938537 1.021872 0.951676 15 8 0 -1.931544 -0.116488 0.062003 16 8 0 -2.155163 0.576874 1.287908 17 1 0 -2.921281 0.104959 1.629670 18 8 0 0.650201 0.803712 -0.923415 19 8 0 -0.146897 1.980659 -0.842143 20 1 0 -1.041273 1.631486 -0.951347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088537 0.000000 3 H 1.762015 1.088360 0.000000 4 H 1.768340 1.088272 1.774856 0.000000 5 C 2.147766 1.516145 2.152783 2.152211 0.000000 6 H 2.511619 2.161848 3.064544 2.485301 1.094756 7 C 2.801684 2.551149 2.799991 3.488655 1.531989 8 H 3.821386 3.472747 3.741365 4.284933 2.151174 9 C 2.806874 3.116797 3.504771 4.086278 2.513231 10 H 2.362491 2.959273 3.577331 3.787694 2.654172 11 C 4.096761 4.471090 4.657351 5.493462 3.904423 12 H 4.218942 4.645640 4.614780 5.712349 4.370534 13 H 4.639978 5.169873 5.488058 6.128933 4.633810 14 H 4.843760 5.017846 5.137621 6.036698 4.201487 15 O 3.292621 2.329863 2.588953 2.565023 1.430311 16 O 4.436110 3.606930 3.960743 3.830882 2.319805 17 H 4.787070 3.938385 4.407177 3.903019 2.806317 18 O 3.255507 2.920268 2.597805 3.923001 2.440629 19 O 4.408054 3.801475 3.384295 4.623787 3.093557 20 H 4.219223 3.419573 2.995515 4.073117 2.773162 6 7 8 9 10 6 H 0.000000 7 C 2.148358 0.000000 8 H 2.502558 1.096235 0.000000 9 C 2.724481 1.482940 2.124353 0.000000 10 H 2.585189 2.224514 2.941946 1.081705 0.000000 11 C 4.158384 2.576156 2.879414 1.481786 2.226582 12 H 4.814129 3.073675 3.563768 2.140150 2.793273 13 H 4.676092 3.455520 3.693518 2.137694 2.469047 14 H 4.490546 2.719275 2.628232 2.134468 3.067697 15 O 2.057133 2.439794 2.631192 3.761605 4.060492 16 O 2.475376 2.884415 2.496828 4.187307 4.595520 17 H 2.708930 3.672378 3.357812 4.876100 5.122719 18 O 3.370519 1.434174 2.037324 2.357213 3.192328 19 O 4.017080 2.331824 2.331082 3.557491 4.446528 20 H 3.732356 2.531034 2.604846 3.926600 4.664715 11 12 13 14 15 11 C 0.000000 12 H 1.096046 0.000000 13 H 1.089995 1.761296 0.000000 14 H 1.091728 1.749750 1.775865 0.000000 15 O 5.012296 5.438806 5.837820 5.079869 0.000000 16 O 5.291933 5.912354 6.046270 5.124144 1.426044 17 H 6.073185 6.728833 6.755944 5.969747 1.867136 18 O 2.930736 2.945188 3.991475 2.966487 2.912597 19 O 4.009133 4.089674 5.074420 3.695533 2.898356 20 H 4.654497 4.788824 5.692984 4.453315 2.207912 16 17 18 19 20 16 O 0.000000 17 H 0.962519 0.000000 18 O 3.579311 4.445445 0.000000 19 O 3.246669 4.162369 1.423788 0.000000 20 H 2.714263 3.539260 1.883367 0.966310 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 -0.166638 2.386474 -1.101190 2 6 0 0.711654 1.743432 -1.104825 3 1 0 0.669814 1.119617 -1.995684 4 1 0 1.601042 2.369214 -1.146310 5 6 0 0.729537 0.882716 0.143191 6 1 0 0.801143 1.503838 1.041841 7 6 0 -0.492870 -0.030990 0.276807 8 1 0 -0.319277 -0.733125 1.100580 9 6 0 -1.751957 0.718263 0.505788 10 1 0 -1.724431 1.797437 0.574423 11 6 0 -3.051320 0.009413 0.575604 12 1 0 -3.484533 -0.129314 -0.421591 13 1 0 -3.777379 0.562474 1.171467 14 1 0 -2.932914 -0.990142 0.998380 15 8 0 1.930073 0.113544 0.029716 16 8 0 2.164981 -0.549265 1.270322 17 1 0 2.935657 -0.070765 1.592095 18 8 0 -0.663832 -0.824873 -0.905300 19 8 0 0.131503 -2.001343 -0.802671 20 1 0 1.025448 -1.657218 -0.929934 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0906477 1.1371031 0.9862100 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 508.6150850609 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 = 508.6035655740 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.79D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-15-p213.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000083 -0.000002 -0.000087 Ang= -0.01 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5024 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.836333179 A.U. after 9 cycles NFock= 9 Conv=0.53D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7549, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000000920 0.000024521 -0.000017405 2 6 -0.000010020 -0.000051523 0.000008852 3 1 -0.000007852 -0.000000153 0.000008971 4 1 0.000017611 0.000015069 -0.000001617 5 6 -0.000000219 0.000010388 -0.000003430 6 1 -0.000012953 0.000003616 -0.000004640 7 6 -0.000025474 0.000130536 -0.000114662 8 1 0.000008910 -0.000026529 0.000003084 9 6 0.000006729 -0.000069655 0.000037699 10 1 0.000001462 0.000022453 0.000006404 11 6 0.000026100 0.000000915 -0.000019447 12 1 -0.000030045 0.000018740 0.000010680 13 1 -0.000019017 0.000007809 -0.000016427 14 1 0.000001386 -0.000010756 0.000010945 15 8 0.000042713 -0.000014978 0.000047747 16 8 -0.000040869 -0.000033312 -0.000004452 17 1 0.000024494 0.000022007 -0.000008165 18 8 0.000091264 -0.000175633 0.000052523 19 8 -0.000097587 0.000119728 0.000008459 20 1 0.000022446 0.000006758 -0.000005119 ------------------------------------------------------------------- Cartesian Forces: Max 0.000175633 RMS 0.000044965 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000145477 RMS 0.000023875 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 5 6 7 8 9 10 11 12 13 14 DE= -7.06D-07 DEPred=-5.77D-07 R= 1.22D+00 Trust test= 1.22D+00 RLast= 2.73D-02 DXMaxT set to 4.59D-01 ITU= 0 0 1 1 1 1 1 1 1 0 0 -1 1 0 Eigenvalues --- 0.00069 0.00117 0.00501 0.00600 0.00614 Eigenvalues --- 0.00895 0.00953 0.01479 0.02483 0.04294 Eigenvalues --- 0.04763 0.05317 0.05704 0.05727 0.06141 Eigenvalues --- 0.07149 0.07271 0.07901 0.08757 0.15732 Eigenvalues --- 0.15953 0.15986 0.15999 0.16024 0.16039 Eigenvalues --- 0.16186 0.16272 0.16857 0.17963 0.19803 Eigenvalues --- 0.20217 0.21822 0.23555 0.26077 0.26554 Eigenvalues --- 0.30068 0.30693 0.33345 0.33472 0.33771 Eigenvalues --- 0.33902 0.33915 0.34000 0.34283 0.34354 Eigenvalues --- 0.34397 0.35153 0.35280 0.36644 0.37884 Eigenvalues --- 0.41882 0.46134 0.52136 0.59956 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-9.92832689D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.29697 0.00488 -0.46214 0.14502 0.01527 Iteration 1 RMS(Cart)= 0.00254920 RMS(Int)= 0.00000717 Iteration 2 RMS(Cart)= 0.00000752 RMS(Int)= 0.00000012 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05704 -0.00001 0.00004 -0.00001 0.00003 2.05706 R2 2.05670 -0.00001 0.00001 -0.00001 0.00000 2.05671 R3 2.05654 -0.00002 0.00005 -0.00001 0.00003 2.05657 R4 2.86510 0.00001 0.00000 0.00001 0.00001 2.86511 R5 2.06879 -0.00001 0.00006 0.00001 0.00006 2.06885 R6 2.89504 0.00000 0.00000 0.00007 0.00007 2.89511 R7 2.70290 -0.00004 0.00001 -0.00008 -0.00007 2.70282 R8 2.07158 -0.00002 0.00005 0.00001 0.00006 2.07164 R9 2.80235 0.00001 -0.00006 0.00004 -0.00002 2.80233 R10 2.71020 -0.00007 0.00012 -0.00010 0.00002 2.71022 R11 2.04413 -0.00002 0.00002 -0.00003 -0.00001 2.04411 R12 2.80017 -0.00001 0.00001 0.00000 0.00001 2.80018 R13 2.07123 -0.00002 0.00002 -0.00003 -0.00001 2.07122 R14 2.05979 -0.00002 -0.00002 -0.00008 -0.00010 2.05969 R15 2.06307 -0.00001 0.00010 0.00006 0.00016 2.06323 R16 2.69483 -0.00001 -0.00007 -0.00008 -0.00015 2.69468 R17 1.81890 -0.00003 0.00008 -0.00002 0.00006 1.81896 R18 2.69057 0.00015 -0.00021 0.00016 -0.00004 2.69053 R19 1.82606 -0.00002 0.00004 0.00000 0.00005 1.82611 A1 1.88632 0.00000 0.00012 -0.00001 0.00011 1.88643 A2 1.89636 0.00001 -0.00011 0.00006 -0.00005 1.89631 A3 1.91998 0.00001 -0.00005 -0.00006 -0.00011 1.91987 A4 1.90689 0.00000 0.00002 -0.00001 0.00001 1.90690 A5 1.92713 -0.00001 0.00009 -0.00002 0.00008 1.92721 A6 1.92643 0.00000 -0.00007 0.00003 -0.00004 1.92639 A7 1.93305 0.00000 -0.00005 -0.00002 -0.00007 1.93297 A8 1.98337 -0.00001 -0.00004 -0.00002 -0.00006 1.98331 A9 1.82336 0.00000 0.00008 0.00000 0.00008 1.82344 A10 1.89545 0.00000 -0.00003 0.00001 -0.00002 1.89543 A11 1.89160 -0.00001 0.00005 -0.00002 0.00003 1.89163 A12 1.93470 0.00001 -0.00001 0.00005 0.00004 1.93474 A13 1.89778 0.00000 0.00001 0.00000 0.00001 1.89779 A14 1.97099 -0.00004 0.00005 -0.00020 -0.00015 1.97084 A15 1.93197 0.00005 -0.00009 0.00016 0.00007 1.93204 A16 1.91987 0.00001 0.00007 -0.00003 0.00004 1.91991 A17 1.85846 0.00001 -0.00006 0.00009 0.00003 1.85849 A18 1.88151 -0.00002 0.00002 0.00000 0.00001 1.88152 A19 2.08548 0.00002 0.00001 -0.00004 -0.00003 2.08545 A20 2.10610 -0.00005 -0.00008 -0.00012 -0.00019 2.10590 A21 2.09045 0.00002 0.00009 0.00018 0.00027 2.09072 A22 1.94365 -0.00001 0.00002 -0.00002 0.00000 1.94365 A23 1.94673 0.00000 0.00004 0.00004 0.00008 1.94681 A24 1.94027 0.00000 -0.00002 -0.00005 -0.00008 1.94020 A25 1.87371 0.00002 0.00014 0.00023 0.00037 1.87408 A26 1.85387 0.00000 -0.00015 -0.00015 -0.00031 1.85357 A27 1.90192 0.00000 -0.00004 -0.00005 -0.00008 1.90184 A28 1.89567 0.00004 0.00008 -0.00007 0.00002 1.89569 A29 1.76365 0.00001 0.00013 -0.00015 -0.00002 1.76363 A30 1.90857 0.00003 -0.00004 0.00007 0.00003 1.90861 A31 1.78546 -0.00001 -0.00001 -0.00002 -0.00003 1.78543 D1 -1.09000 -0.00002 0.00201 -0.00034 0.00167 -1.08833 D2 1.04914 -0.00002 0.00191 -0.00036 0.00155 1.05069 D3 -3.12316 -0.00001 0.00193 -0.00031 0.00163 -3.12154 D4 3.11270 -0.00001 0.00184 -0.00029 0.00155 3.11426 D5 -1.03134 -0.00001 0.00174 -0.00031 0.00143 -1.02991 D6 1.07954 0.00000 0.00176 -0.00025 0.00151 1.08105 D7 1.00247 0.00000 0.00180 -0.00029 0.00152 1.00399 D8 -3.14157 0.00000 0.00170 -0.00030 0.00140 -3.14017 D9 -1.03069 0.00001 0.00172 -0.00025 0.00147 -1.02921 D10 2.97301 0.00001 -0.00018 0.00028 0.00010 2.97311 D11 -1.17413 0.00000 -0.00006 0.00011 0.00005 -1.17408 D12 0.93728 -0.00002 -0.00007 0.00008 0.00002 0.93729 D13 -1.15045 0.00001 -0.00029 0.00024 -0.00005 -1.15050 D14 0.98559 0.00000 -0.00017 0.00007 -0.00009 0.98550 D15 3.09700 -0.00002 -0.00018 0.00005 -0.00013 3.09687 D16 0.92581 0.00001 -0.00025 0.00025 0.00000 0.92581 D17 3.06185 -0.00001 -0.00012 0.00008 -0.00004 3.06181 D18 -1.10993 -0.00003 -0.00013 0.00005 -0.00008 -1.11001 D19 2.95770 0.00000 0.00016 0.00001 0.00017 2.95787 D20 0.89601 0.00000 0.00015 0.00004 0.00019 0.89620 D21 -1.18257 -0.00001 0.00015 0.00002 0.00017 -1.18240 D22 -0.01514 0.00002 -0.00081 -0.00154 -0.00235 -0.01749 D23 3.07460 0.00001 -0.00022 -0.00106 -0.00128 3.07332 D24 2.10849 0.00000 -0.00072 -0.00169 -0.00241 2.10608 D25 -1.08495 -0.00001 -0.00013 -0.00122 -0.00134 -1.08630 D26 -2.15498 0.00000 -0.00074 -0.00161 -0.00235 -2.15733 D27 0.93476 -0.00001 -0.00015 -0.00113 -0.00128 0.93347 D28 1.49854 0.00002 0.00010 0.00032 0.00042 1.49895 D29 -0.56135 -0.00001 0.00017 0.00018 0.00035 -0.56100 D30 -2.62102 -0.00001 0.00011 0.00017 0.00028 -2.62073 D31 -1.50250 0.00003 0.00339 0.00431 0.00770 -1.49481 D32 2.68774 0.00001 0.00316 0.00400 0.00716 2.69490 D33 0.56110 0.00002 0.00319 0.00407 0.00726 0.56836 D34 1.58709 0.00002 0.00398 0.00478 0.00876 1.59585 D35 -0.50586 0.00001 0.00376 0.00447 0.00823 -0.49763 D36 -2.63250 0.00001 0.00379 0.00454 0.00833 -2.62417 D37 -1.91860 -0.00001 0.00039 0.00084 0.00123 -1.91737 D38 -1.27417 -0.00002 -0.00111 -0.00037 -0.00148 -1.27565 Item Value Threshold Converged? Maximum Force 0.000145 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.011372 0.001800 NO RMS Displacement 0.002549 0.001200 NO Predicted change in Energy=-3.065539D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.158538 -2.413922 -1.031424 2 6 0 -0.720584 -1.772093 -1.043481 3 1 0 -0.687754 -1.171172 -1.950315 4 1 0 -1.609496 -2.399715 -1.060782 5 6 0 -0.728140 -0.879914 0.182354 6 1 0 -0.789085 -1.478199 1.097180 7 6 0 0.493312 0.039631 0.280304 8 1 0 0.326312 0.762115 1.087725 9 6 0 1.756371 -0.700941 0.515491 10 1 0 1.731734 -1.777864 0.613978 11 6 0 3.054757 0.012176 0.552462 12 1 0 3.473172 0.132138 -0.453444 13 1 0 3.790645 -0.526930 1.148960 14 1 0 2.939689 1.019848 0.956703 15 8 0 -1.931666 -0.116621 0.061582 16 8 0 -2.155593 0.577127 1.287118 17 1 0 -2.921069 0.104503 1.629427 18 8 0 0.650504 0.803564 -0.923266 19 8 0 -0.146184 1.980787 -0.842389 20 1 0 -1.040567 1.632036 -0.953078 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088552 0.000000 3 H 1.762100 1.088362 0.000000 4 H 1.768335 1.088289 1.774879 0.000000 5 C 2.147705 1.516151 2.152845 2.152202 0.000000 6 H 2.510880 2.161827 3.064598 2.485773 1.094790 7 C 2.802254 2.551136 2.799397 3.488657 1.532025 8 H 3.821799 3.472785 3.741072 4.284928 2.151238 9 C 2.807191 3.116579 3.503579 4.086506 2.513127 10 H 2.363655 2.959910 3.577373 3.788844 2.653977 11 C 4.096673 4.470330 4.655169 5.493181 3.904243 12 H 4.219394 4.643472 4.610049 5.710749 4.368010 13 H 4.637566 5.168019 5.484215 6.127953 4.634473 14 H 4.845434 5.019290 5.139034 6.038108 4.202580 15 O 3.292598 2.329908 2.589812 2.564374 1.430271 16 O 4.435901 3.606907 3.961323 3.830463 2.319719 17 H 4.786081 3.938043 4.407902 3.902379 2.805714 18 O 3.256677 2.920333 2.597181 3.922692 2.440728 19 O 4.409315 3.801905 3.384619 4.623611 3.093927 20 H 4.220636 3.420330 2.996154 4.073119 2.774295 6 7 8 9 10 6 H 0.000000 7 C 2.148403 0.000000 8 H 2.502639 1.096266 0.000000 9 C 2.724305 1.482929 2.124394 0.000000 10 H 2.584146 2.224481 2.941281 1.081698 0.000000 11 C 4.158492 2.576010 2.879813 1.481793 2.226751 12 H 4.812946 3.070263 3.560169 2.140155 2.796445 13 H 4.677768 3.456583 3.696889 2.137717 2.467824 14 H 4.490404 2.720864 2.629321 2.134485 3.066563 15 O 2.057146 2.439830 2.631275 3.761526 4.060218 16 O 2.475437 2.884315 2.496765 4.187163 4.594607 17 H 2.708060 3.671830 3.357287 4.875247 5.120841 18 O 3.370617 1.434184 2.037377 2.357223 3.193110 19 O 4.017441 2.331841 2.331042 3.557417 4.446913 20 H 3.733680 2.531752 2.605763 3.927129 4.665698 11 12 13 14 15 11 C 0.000000 12 H 1.096042 0.000000 13 H 1.089944 1.761494 0.000000 14 H 1.091813 1.749614 1.775841 0.000000 15 O 5.012181 5.435017 5.839142 5.081624 0.000000 16 O 5.292130 5.908517 6.049445 5.125142 1.425962 17 H 6.072798 6.724986 6.758451 5.969832 1.867070 18 O 2.929932 2.939218 3.990592 2.970089 2.912777 19 O 4.008374 4.082710 5.074715 3.699020 2.899006 20 H 4.654275 4.782590 5.693884 4.456958 2.209388 16 17 18 19 20 16 O 0.000000 17 H 0.962550 0.000000 18 O 3.579281 4.445342 0.000000 19 O 3.246966 4.162968 1.423765 0.000000 20 H 2.715621 3.541042 1.883342 0.966334 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 -0.166091 2.387290 -1.100598 2 6 0 0.711398 1.743136 -1.105302 3 1 0 0.667719 1.119219 -1.996005 4 1 0 1.601502 2.367850 -1.147969 5 6 0 0.729755 0.882702 0.142908 6 1 0 0.801625 1.504117 1.041375 7 6 0 -0.492688 -0.030925 0.277153 8 1 0 -0.318889 -0.732864 1.101091 9 6 0 -1.751534 0.718642 0.506357 10 1 0 -1.723425 1.797672 0.576878 11 6 0 -3.051077 0.010004 0.575141 12 1 0 -3.480264 -0.134679 -0.422944 13 1 0 -3.779459 0.566109 1.165212 14 1 0 -2.934071 -0.987247 1.003924 15 8 0 1.930217 0.113510 0.029278 16 8 0 2.165380 -0.549115 1.269840 17 1 0 2.935465 -0.069803 1.591912 18 8 0 -0.664196 -0.825101 -0.904690 19 8 0 0.130621 -2.001877 -0.801881 20 1 0 1.024587 -1.658352 -0.930792 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0906928 1.1372284 0.9861739 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 508.6154993111 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 = 508.6039790312 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.79D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-15-p213.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000186 -0.000064 0.000063 Ang= 0.02 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5024 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.836333661 A.U. after 9 cycles NFock= 9 Conv=0.57D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7549, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000001760 0.000033921 -0.000026775 2 6 -0.000010772 -0.000065189 0.000018275 3 1 -0.000008962 -0.000002005 0.000012379 4 1 0.000026134 0.000019435 -0.000000020 5 6 0.000008091 0.000016127 -0.000006285 6 1 -0.000013545 0.000015668 -0.000015509 7 6 -0.000041162 0.000127383 -0.000114554 8 1 0.000007689 -0.000033307 -0.000011878 9 6 0.000029456 -0.000065056 0.000037027 10 1 0.000000556 0.000026856 0.000000464 11 6 0.000031830 0.000003167 -0.000016169 12 1 -0.000030705 0.000012342 0.000018141 13 1 -0.000021623 0.000012004 -0.000017154 14 1 0.000001053 -0.000018784 0.000006377 15 8 0.000051919 -0.000023562 0.000008167 16 8 -0.000077137 -0.000036382 0.000034039 17 1 0.000043961 0.000045986 -0.000009495 18 8 0.000088878 -0.000183291 0.000072284 19 8 -0.000134214 0.000096497 -0.000001301 20 1 0.000050312 0.000018187 0.000011987 ------------------------------------------------------------------- Cartesian Forces: Max 0.000183291 RMS 0.000049227 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000141081 RMS 0.000025804 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 6 7 8 9 10 11 12 13 14 15 DE= -4.82D-07 DEPred=-3.07D-07 R= 1.57D+00 Trust test= 1.57D+00 RLast= 2.06D-02 DXMaxT set to 4.59D-01 ITU= 0 0 0 1 1 1 1 1 1 1 0 0 -1 1 0 Eigenvalues --- 0.00043 0.00108 0.00434 0.00605 0.00646 Eigenvalues --- 0.00868 0.01041 0.01475 0.02504 0.04304 Eigenvalues --- 0.04728 0.05346 0.05694 0.05779 0.05955 Eigenvalues --- 0.07134 0.07263 0.07906 0.08792 0.15835 Eigenvalues --- 0.15964 0.15988 0.16000 0.16033 0.16042 Eigenvalues --- 0.16199 0.16464 0.16828 0.17983 0.19740 Eigenvalues --- 0.20264 0.21632 0.23737 0.26302 0.26812 Eigenvalues --- 0.30195 0.30913 0.33370 0.33488 0.33766 Eigenvalues --- 0.33898 0.33920 0.34027 0.34293 0.34364 Eigenvalues --- 0.34404 0.35106 0.35292 0.36969 0.38910 Eigenvalues --- 0.41924 0.44398 0.52156 0.63495 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-1.14241810D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.24793 -0.74029 -1.28595 0.70674 0.07157 Iteration 1 RMS(Cart)= 0.00500835 RMS(Int)= 0.00003120 Iteration 2 RMS(Cart)= 0.00003244 RMS(Int)= 0.00000011 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05706 -0.00002 0.00004 -0.00002 0.00002 2.05708 R2 2.05671 -0.00001 0.00001 -0.00001 0.00000 2.05671 R3 2.05657 -0.00003 0.00004 -0.00002 0.00001 2.05658 R4 2.86511 0.00000 0.00000 0.00004 0.00005 2.86516 R5 2.06885 -0.00002 0.00011 -0.00005 0.00006 2.06892 R6 2.89511 -0.00002 0.00002 0.00006 0.00008 2.89519 R7 2.70282 -0.00002 -0.00013 0.00002 -0.00011 2.70272 R8 2.07164 -0.00003 0.00008 -0.00003 0.00004 2.07169 R9 2.80233 0.00003 -0.00001 0.00011 0.00011 2.80244 R10 2.71022 -0.00010 -0.00004 -0.00017 -0.00021 2.71001 R11 2.04411 -0.00003 -0.00003 -0.00002 -0.00005 2.04406 R12 2.80018 -0.00002 0.00001 0.00003 0.00003 2.80021 R13 2.07122 -0.00003 -0.00002 -0.00003 -0.00005 2.07117 R14 2.05969 -0.00003 -0.00015 -0.00007 -0.00022 2.05947 R15 2.06323 -0.00002 0.00022 0.00006 0.00029 2.06351 R16 2.69468 0.00003 -0.00020 0.00009 -0.00011 2.69457 R17 1.81896 -0.00006 0.00009 -0.00004 0.00005 1.81900 R18 2.69053 0.00014 0.00009 -0.00003 0.00007 2.69060 R19 1.82611 -0.00006 0.00005 -0.00002 0.00003 1.82614 A1 1.88643 -0.00001 0.00014 -0.00006 0.00008 1.88650 A2 1.89631 0.00001 -0.00001 0.00003 0.00002 1.89633 A3 1.91987 0.00002 -0.00016 0.00010 -0.00006 1.91981 A4 1.90690 0.00000 -0.00001 -0.00002 -0.00002 1.90687 A5 1.92721 -0.00002 0.00007 -0.00005 0.00002 1.92722 A6 1.92639 0.00000 -0.00003 0.00000 -0.00003 1.92636 A7 1.93297 0.00001 -0.00008 -0.00001 -0.00008 1.93289 A8 1.98331 -0.00001 -0.00016 0.00007 -0.00008 1.98323 A9 1.82344 0.00000 0.00007 0.00003 0.00011 1.82354 A10 1.89543 0.00000 0.00001 -0.00009 -0.00007 1.89536 A11 1.89163 -0.00001 0.00013 -0.00008 0.00005 1.89168 A12 1.93474 0.00001 0.00003 0.00006 0.00009 1.93484 A13 1.89779 0.00000 -0.00003 -0.00002 -0.00004 1.89775 A14 1.97084 -0.00002 -0.00029 0.00010 -0.00019 1.97065 A15 1.93204 0.00002 0.00000 0.00004 0.00004 1.93208 A16 1.91991 0.00000 0.00012 -0.00011 0.00001 1.91992 A17 1.85849 0.00001 0.00012 0.00002 0.00014 1.85863 A18 1.88152 0.00000 0.00009 -0.00003 0.00006 1.88158 A19 2.08545 0.00001 -0.00002 -0.00004 -0.00006 2.08539 A20 2.10590 -0.00003 -0.00032 -0.00006 -0.00038 2.10552 A21 2.09072 0.00002 0.00042 0.00008 0.00050 2.09122 A22 1.94365 -0.00001 0.00002 -0.00008 -0.00006 1.94359 A23 1.94681 0.00000 0.00009 0.00009 0.00018 1.94699 A24 1.94020 0.00000 -0.00012 -0.00004 -0.00016 1.94003 A25 1.87408 0.00002 0.00057 0.00021 0.00078 1.87486 A26 1.85357 0.00000 -0.00045 -0.00011 -0.00056 1.85301 A27 1.90184 0.00000 -0.00011 -0.00008 -0.00019 1.90165 A28 1.89569 0.00006 0.00012 0.00007 0.00019 1.89588 A29 1.76363 0.00004 -0.00001 0.00025 0.00024 1.76387 A30 1.90861 -0.00001 -0.00001 -0.00014 -0.00015 1.90846 A31 1.78543 0.00000 -0.00001 -0.00021 -0.00022 1.78521 D1 -1.08833 -0.00002 0.00191 -0.00089 0.00102 -1.08731 D2 1.05069 -0.00002 0.00176 -0.00096 0.00080 1.05149 D3 -3.12154 -0.00001 0.00176 -0.00082 0.00094 -3.12059 D4 3.11426 -0.00001 0.00180 -0.00085 0.00095 3.11521 D5 -1.02991 -0.00001 0.00165 -0.00091 0.00073 -1.02917 D6 1.08105 0.00000 0.00164 -0.00077 0.00088 1.08193 D7 1.00399 0.00000 0.00178 -0.00079 0.00099 1.00498 D8 -3.14017 0.00000 0.00163 -0.00086 0.00077 -3.13940 D9 -1.02921 0.00000 0.00163 -0.00072 0.00091 -1.02830 D10 2.97311 0.00001 -0.00030 0.00010 -0.00020 2.97291 D11 -1.17408 0.00000 -0.00036 0.00002 -0.00034 -1.17442 D12 0.93729 -0.00001 -0.00044 0.00007 -0.00037 0.93692 D13 -1.15050 0.00001 -0.00049 0.00008 -0.00042 -1.15092 D14 0.98550 0.00000 -0.00055 -0.00001 -0.00056 0.98494 D15 3.09687 -0.00001 -0.00063 0.00004 -0.00059 3.09628 D16 0.92581 0.00001 -0.00031 -0.00003 -0.00035 0.92546 D17 3.06181 -0.00001 -0.00037 -0.00012 -0.00049 3.06132 D18 -1.11001 -0.00001 -0.00045 -0.00007 -0.00052 -1.11052 D19 2.95787 0.00000 -0.00002 0.00017 0.00015 2.95802 D20 0.89620 -0.00001 -0.00003 0.00020 0.00017 0.89637 D21 -1.18240 0.00000 -0.00014 0.00032 0.00017 -1.18223 D22 -0.01749 0.00001 -0.00454 0.00174 -0.00280 -0.02029 D23 3.07332 0.00001 -0.00273 0.00120 -0.00153 3.07179 D24 2.10608 0.00000 -0.00469 0.00170 -0.00298 2.10310 D25 -1.08630 -0.00001 -0.00288 0.00117 -0.00171 -1.08800 D26 -2.15733 0.00001 -0.00442 0.00165 -0.00277 -2.16010 D27 0.93347 0.00000 -0.00261 0.00112 -0.00149 0.93198 D28 1.49895 0.00001 0.00020 -0.00034 -0.00014 1.49881 D29 -0.56100 0.00000 0.00016 -0.00035 -0.00019 -0.56119 D30 -2.62073 -0.00001 -0.00010 -0.00022 -0.00032 -2.62105 D31 -1.49481 0.00002 0.01098 0.00482 0.01580 -1.47901 D32 2.69490 0.00001 0.01018 0.00454 0.01472 2.70962 D33 0.56836 0.00001 0.01035 0.00460 0.01495 0.58331 D34 1.59585 0.00001 0.01278 0.00428 0.01706 1.61291 D35 -0.49763 0.00000 0.01199 0.00400 0.01598 -0.48164 D36 -2.62417 0.00001 0.01215 0.00406 0.01621 -2.60796 D37 -1.91737 -0.00002 0.00055 -0.00099 -0.00045 -1.91782 D38 -1.27565 0.00001 -0.00062 0.00045 -0.00016 -1.27581 Item Value Threshold Converged? Maximum Force 0.000141 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.022300 0.001800 NO RMS Displacement 0.005008 0.001200 NO Predicted change in Energy=-5.035152D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.158646 -2.414920 -1.029709 2 6 0 -0.720069 -1.772542 -1.042939 3 1 0 -0.686080 -1.172092 -1.950045 4 1 0 -1.609376 -2.399604 -1.060716 5 6 0 -0.728168 -0.879755 0.182480 6 1 0 -0.789307 -1.477701 1.097555 7 6 0 0.493326 0.039807 0.280427 8 1 0 0.325913 0.762846 1.087296 9 6 0 1.756095 -0.700942 0.516963 10 1 0 1.730708 -1.777502 0.618857 11 6 0 3.054594 0.012094 0.552163 12 1 0 3.465055 0.143939 -0.455502 13 1 0 3.794968 -0.533018 1.137329 14 1 0 2.942135 1.015342 0.968374 15 8 0 -1.931651 -0.116607 0.061036 16 8 0 -2.156078 0.577899 1.285981 17 1 0 -2.921903 0.105813 1.628323 18 8 0 0.651343 0.802710 -0.923557 19 8 0 -0.145527 1.979944 -0.844009 20 1 0 -1.039730 1.630847 -0.955203 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088560 0.000000 3 H 1.762158 1.088364 0.000000 4 H 1.768360 1.088297 1.774871 0.000000 5 C 2.147689 1.516175 2.152880 2.152209 0.000000 6 H 2.510427 2.161814 3.064623 2.486071 1.094824 7 C 2.802525 2.551124 2.799054 3.488659 1.532068 8 H 3.822026 3.472776 3.740796 4.284902 2.151259 9 C 2.807446 3.116570 3.503189 4.086676 2.513049 10 H 2.365470 2.961064 3.578637 3.790005 2.653760 11 C 4.096245 4.469604 4.653599 5.492748 3.904017 12 H 4.220167 4.640392 4.604076 5.708392 4.363265 13 H 4.632542 5.164838 5.479059 6.125559 4.635809 14 H 4.848385 5.022889 5.144510 6.041135 4.204776 15 O 3.292614 2.329982 2.590355 2.564033 1.430215 16 O 4.435914 3.607017 3.961720 3.830326 2.319785 17 H 4.786335 3.938519 4.408702 3.902662 2.806115 18 O 3.256863 2.920094 2.596579 3.922305 2.440708 19 O 4.409289 3.801424 3.383909 4.622797 3.093708 20 H 4.220176 3.419494 2.995204 4.071875 2.773899 6 7 8 9 10 6 H 0.000000 7 C 2.148411 0.000000 8 H 2.502772 1.096289 0.000000 9 C 2.723878 1.482985 2.124471 0.000000 10 H 2.582539 2.224469 2.940451 1.081669 0.000000 11 C 4.158427 2.575792 2.880226 1.481810 2.227055 12 H 4.810539 3.063268 3.552110 2.140106 2.802524 13 H 4.680767 3.458794 3.703527 2.137769 2.465507 14 H 4.489500 2.724263 2.631068 2.134501 3.064261 15 O 2.057158 2.439899 2.631205 3.761487 4.059878 16 O 2.475694 2.884445 2.496790 4.187114 4.593482 17 H 2.708726 3.672187 3.357485 4.875411 5.119832 18 O 3.370555 1.434075 2.037406 2.357232 3.193989 19 O 4.017391 2.331656 2.330991 3.557466 4.447318 20 H 3.733577 2.531492 2.605802 3.926978 4.665816 11 12 13 14 15 11 C 0.000000 12 H 1.096015 0.000000 13 H 1.089826 1.761881 0.000000 14 H 1.091964 1.749346 1.775751 0.000000 15 O 5.012027 5.427626 5.841744 5.085112 0.000000 16 O 5.292422 5.900696 6.055674 5.126793 1.425902 17 H 6.073337 6.718408 6.765023 5.970738 1.867206 18 O 2.928897 2.927460 3.989210 2.978648 2.913147 19 O 4.007806 4.069171 5.076237 3.707944 2.899115 20 H 4.653602 4.770082 5.695201 4.464778 2.209493 16 17 18 19 20 16 O 0.000000 17 H 0.962575 0.000000 18 O 3.579695 4.445879 0.000000 19 O 3.247291 4.163298 1.423802 0.000000 20 H 2.716218 3.541596 1.883227 0.966350 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 -0.166067 2.387302 -1.100726 2 6 0 0.711031 1.742604 -1.105951 3 1 0 0.666312 1.118401 -1.996404 4 1 0 1.601501 2.366748 -1.149517 5 6 0 0.729835 0.882603 0.142581 6 1 0 0.801780 1.504445 1.040787 7 6 0 -0.492623 -0.030981 0.277468 8 1 0 -0.318472 -0.732790 1.101473 9 6 0 -1.751222 0.718935 0.507250 10 1 0 -1.722384 1.797751 0.580273 11 6 0 -3.050872 0.010333 0.574727 12 1 0 -3.472040 -0.147156 -0.424805 13 1 0 -3.783929 0.572618 1.152813 14 1 0 -2.936342 -0.981806 1.016235 15 8 0 1.930293 0.113496 0.029048 16 8 0 2.165849 -0.548848 1.269617 17 1 0 2.936228 -0.069768 1.591407 18 8 0 -0.664802 -0.825140 -0.904157 19 8 0 0.130226 -2.001840 -0.801604 20 1 0 1.024004 -1.658052 -0.931223 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0909894 1.1372276 0.9862309 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 508.6229233500 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 = 508.6114022642 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.79D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-15-p213.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000212 -0.000042 0.000021 Ang= 0.02 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5024 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.836334424 A.U. after 9 cycles NFock= 9 Conv=0.70D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7549, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000001664 0.000042441 -0.000028446 2 6 -0.000025557 -0.000054581 0.000027490 3 1 -0.000006908 -0.000005722 0.000012591 4 1 0.000031168 0.000018018 0.000002616 5 6 0.000037169 -0.000007181 0.000036824 6 1 -0.000020336 0.000029634 -0.000026533 7 6 -0.000039094 0.000073640 -0.000090106 8 1 0.000011160 -0.000030495 -0.000019465 9 6 0.000038713 -0.000043169 0.000022159 10 1 -0.000001032 0.000023791 -0.000004459 11 6 0.000022582 0.000004086 -0.000011453 12 1 -0.000024708 0.000002053 0.000023652 13 1 -0.000021570 0.000014584 -0.000013879 14 1 0.000000505 -0.000022110 0.000000465 15 8 0.000009720 -0.000030385 -0.000043972 16 8 -0.000065017 -0.000021548 0.000076149 17 1 0.000067049 0.000038247 -0.000039896 18 8 0.000078225 -0.000133838 0.000083166 19 8 -0.000143131 0.000052667 -0.000026249 20 1 0.000052729 0.000049869 0.000019346 ------------------------------------------------------------------- Cartesian Forces: Max 0.000143131 RMS 0.000044534 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000133822 RMS 0.000025662 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 6 7 8 9 10 11 12 13 14 15 16 DE= -7.64D-07 DEPred=-5.04D-07 R= 1.52D+00 Trust test= 1.52D+00 RLast= 3.93D-02 DXMaxT set to 4.59D-01 ITU= 0 0 0 0 1 1 1 1 1 1 1 0 0 -1 1 0 Eigenvalues --- 0.00038 0.00103 0.00376 0.00575 0.00654 Eigenvalues --- 0.00870 0.01038 0.01481 0.02547 0.04309 Eigenvalues --- 0.04728 0.05340 0.05644 0.05747 0.05954 Eigenvalues --- 0.07125 0.07266 0.07914 0.08784 0.15876 Eigenvalues --- 0.15964 0.15982 0.16003 0.16034 0.16043 Eigenvalues --- 0.16203 0.16409 0.17101 0.18012 0.19738 Eigenvalues --- 0.20302 0.21763 0.23758 0.26419 0.26873 Eigenvalues --- 0.30226 0.30951 0.33378 0.33491 0.33800 Eigenvalues --- 0.33900 0.33918 0.34058 0.34289 0.34375 Eigenvalues --- 0.34445 0.35124 0.35320 0.37050 0.38747 Eigenvalues --- 0.41189 0.43560 0.52127 0.61352 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-1.02843144D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.76179 -0.56392 -0.60906 0.03042 0.38077 Iteration 1 RMS(Cart)= 0.00381265 RMS(Int)= 0.00001686 Iteration 2 RMS(Cart)= 0.00001744 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 2.05708 -0.00003 -0.00003 -0.00003 -0.00005 2.05703 R2 2.05671 -0.00001 0.00000 0.00000 0.00000 2.05671 R3 2.05658 -0.00004 -0.00005 -0.00002 -0.00007 2.05651 R4 2.86516 -0.00001 0.00005 -0.00006 -0.00001 2.86514 R5 2.06892 -0.00004 0.00000 -0.00006 -0.00005 2.06886 R6 2.89519 -0.00003 0.00006 -0.00009 -0.00003 2.89516 R7 2.70272 -0.00001 -0.00015 0.00006 -0.00009 2.70263 R8 2.07169 -0.00004 -0.00001 -0.00004 -0.00005 2.07164 R9 2.80244 0.00003 0.00017 0.00003 0.00020 2.80264 R10 2.71001 -0.00008 -0.00040 0.00004 -0.00036 2.70965 R11 2.04406 -0.00002 -0.00007 0.00000 -0.00007 2.04399 R12 2.80021 -0.00002 0.00001 -0.00004 -0.00003 2.80019 R13 2.07117 -0.00003 -0.00007 -0.00003 -0.00010 2.07107 R14 2.05947 -0.00003 -0.00015 -0.00005 -0.00020 2.05927 R15 2.06351 -0.00002 0.00011 0.00005 0.00016 2.06367 R16 2.69457 0.00004 -0.00007 0.00008 0.00001 2.69458 R17 1.81900 -0.00009 -0.00004 -0.00005 -0.00009 1.81891 R18 2.69060 0.00013 0.00040 -0.00001 0.00039 2.69098 R19 1.82614 -0.00007 -0.00002 -0.00004 -0.00007 1.82607 A1 1.88650 -0.00001 -0.00012 -0.00006 -0.00019 1.88631 A2 1.89633 0.00001 0.00021 0.00001 0.00022 1.89654 A3 1.91981 0.00001 0.00003 0.00003 0.00006 1.91988 A4 1.90687 0.00000 -0.00007 0.00002 -0.00005 1.90682 A5 1.92722 -0.00001 -0.00013 0.00000 -0.00013 1.92709 A6 1.92636 0.00000 0.00008 0.00001 0.00009 1.92645 A7 1.93289 0.00001 0.00000 0.00009 0.00009 1.93298 A8 1.98323 0.00000 -0.00004 0.00000 -0.00004 1.98319 A9 1.82354 -0.00001 0.00000 -0.00013 -0.00013 1.82341 A10 1.89536 0.00000 -0.00006 0.00005 -0.00002 1.89535 A11 1.89168 0.00000 -0.00002 0.00003 0.00001 1.89169 A12 1.93484 0.00001 0.00013 -0.00004 0.00009 1.93493 A13 1.89775 0.00000 -0.00006 0.00000 -0.00005 1.89770 A14 1.97065 -0.00002 -0.00032 0.00008 -0.00024 1.97041 A15 1.93208 0.00002 0.00021 -0.00006 0.00015 1.93223 A16 1.91992 0.00000 -0.00009 -0.00006 -0.00015 1.91977 A17 1.85863 0.00000 0.00030 -0.00004 0.00025 1.85889 A18 1.88158 0.00001 -0.00001 0.00007 0.00007 1.88165 A19 2.08539 0.00000 -0.00003 0.00000 -0.00002 2.08537 A20 2.10552 -0.00001 -0.00030 -0.00002 -0.00031 2.10521 A21 2.09122 0.00001 0.00032 0.00002 0.00034 2.09156 A22 1.94359 -0.00001 -0.00007 -0.00004 -0.00011 1.94348 A23 1.94699 0.00000 0.00008 0.00003 0.00012 1.94711 A24 1.94003 0.00000 -0.00012 -0.00001 -0.00013 1.93991 A25 1.87486 0.00001 0.00048 0.00012 0.00060 1.87546 A26 1.85301 0.00001 -0.00027 -0.00005 -0.00032 1.85269 A27 1.90165 0.00000 -0.00011 -0.00006 -0.00017 1.90149 A28 1.89588 -0.00001 0.00013 -0.00017 -0.00004 1.89584 A29 1.76387 -0.00002 0.00010 -0.00021 -0.00011 1.76376 A30 1.90846 0.00003 -0.00011 0.00016 0.00005 1.90851 A31 1.78521 0.00005 -0.00020 0.00036 0.00016 1.78537 D1 -1.08731 -0.00002 -0.00227 -0.00082 -0.00309 -1.09040 D2 1.05149 -0.00002 -0.00238 -0.00069 -0.00307 1.04842 D3 -3.12059 -0.00002 -0.00224 -0.00083 -0.00307 -3.12367 D4 3.11521 -0.00001 -0.00206 -0.00076 -0.00282 3.11239 D5 -1.02917 -0.00001 -0.00217 -0.00063 -0.00280 -1.03197 D6 1.08193 0.00000 -0.00203 -0.00077 -0.00280 1.07913 D7 1.00498 -0.00001 -0.00194 -0.00078 -0.00272 1.00226 D8 -3.13940 0.00000 -0.00205 -0.00065 -0.00270 3.14108 D9 -1.02830 0.00000 -0.00191 -0.00079 -0.00271 -1.03101 D10 2.97291 0.00000 -0.00040 0.00003 -0.00037 2.97254 D11 -1.17442 -0.00001 -0.00077 0.00000 -0.00077 -1.17519 D12 0.93692 -0.00001 -0.00085 0.00011 -0.00074 0.93619 D13 -1.15092 0.00001 -0.00048 0.00018 -0.00029 -1.15121 D14 0.98494 0.00000 -0.00085 0.00016 -0.00069 0.98425 D15 3.09628 0.00000 -0.00092 0.00026 -0.00066 3.09562 D16 0.92546 0.00001 -0.00046 0.00023 -0.00024 0.92522 D17 3.06132 0.00000 -0.00084 0.00020 -0.00063 3.06069 D18 -1.11052 0.00000 -0.00091 0.00031 -0.00060 -1.11112 D19 2.95802 0.00000 -0.00003 -0.00020 -0.00022 2.95780 D20 0.89637 0.00000 -0.00001 -0.00025 -0.00026 0.89611 D21 -1.18223 0.00000 0.00000 -0.00031 -0.00030 -1.18253 D22 -0.02029 0.00001 -0.00145 0.00151 0.00005 -0.02024 D23 3.07179 0.00001 -0.00142 0.00166 0.00024 3.07203 D24 2.10310 0.00000 -0.00181 0.00152 -0.00029 2.10281 D25 -1.08800 0.00000 -0.00178 0.00168 -0.00011 -1.08811 D26 -2.16010 0.00000 -0.00151 0.00148 -0.00003 -2.16013 D27 0.93198 0.00000 -0.00148 0.00163 0.00015 0.93213 D28 1.49881 0.00001 -0.00019 -0.00016 -0.00034 1.49847 D29 -0.56119 0.00000 -0.00041 -0.00010 -0.00051 -0.56171 D30 -2.62105 -0.00001 -0.00045 -0.00005 -0.00050 -2.62155 D31 -1.47901 0.00001 0.00864 0.00262 0.01126 -1.46775 D32 2.70962 0.00000 0.00803 0.00246 0.01049 2.72011 D33 0.58331 0.00001 0.00818 0.00252 0.01071 0.59402 D34 1.61291 0.00001 0.00866 0.00277 0.01143 1.62434 D35 -0.48164 0.00000 0.00805 0.00262 0.01066 -0.47098 D36 -2.60796 0.00001 0.00820 0.00268 0.01088 -2.59707 D37 -1.91782 -0.00001 -0.00098 0.00035 -0.00063 -1.91845 D38 -1.27581 0.00001 0.00044 0.00027 0.00070 -1.27511 Item Value Threshold Converged? Maximum Force 0.000134 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.018638 0.001800 NO RMS Displacement 0.003813 0.001200 NO Predicted change in Energy=-2.013926D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.160037 -2.413048 -1.030663 2 6 0 -0.720196 -1.772772 -1.042427 3 1 0 -0.689098 -1.172518 -1.949763 4 1 0 -1.608151 -2.401725 -1.058515 5 6 0 -0.728093 -0.879482 0.182619 6 1 0 -0.789208 -1.476945 1.097977 7 6 0 0.493500 0.039980 0.280007 8 1 0 0.326062 0.763589 1.086323 9 6 0 1.755982 -0.701085 0.517746 10 1 0 1.730116 -1.777498 0.620662 11 6 0 3.054491 0.011907 0.552893 12 1 0 3.459770 0.152874 -0.455575 13 1 0 3.797675 -0.537765 1.129976 14 1 0 2.943677 1.011591 0.978237 15 8 0 -1.931524 -0.116392 0.060823 16 8 0 -2.156040 0.578453 1.285567 17 1 0 -2.922220 0.106812 1.627590 18 8 0 0.652166 0.801624 -0.924462 19 8 0 -0.144929 1.979065 -0.846594 20 1 0 -1.039121 1.629890 -0.957321 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088532 0.000000 3 H 1.762014 1.088362 0.000000 4 H 1.768444 1.088258 1.774805 0.000000 5 C 2.147708 1.516168 2.152776 2.152241 0.000000 6 H 2.511665 2.161852 3.064543 2.485226 1.094795 7 C 2.801142 2.551070 2.800101 3.488625 1.532053 8 H 3.821023 3.472659 3.741241 4.284942 2.151188 9 C 2.806320 3.116747 3.505606 4.085851 2.512920 10 H 2.365575 2.961404 3.581297 3.788578 2.653508 11 C 4.094620 4.469719 4.656245 5.492039 3.903796 12 H 4.219350 4.639464 4.604603 5.707306 4.360189 13 H 4.627899 5.162919 5.478945 6.122647 4.636468 14 H 4.848967 5.025905 5.151754 6.043032 4.206075 15 O 3.292506 2.329822 2.588722 2.565197 1.430170 16 O 4.436013 3.606863 3.960452 3.830975 2.319720 17 H 4.787099 3.938367 4.406924 3.903166 2.806227 18 O 3.253857 2.919728 2.597589 3.922812 2.440669 19 O 4.406534 3.800732 3.383132 4.623555 3.093647 20 H 4.217666 3.418635 2.993484 4.072832 2.773653 6 7 8 9 10 6 H 0.000000 7 C 2.148366 0.000000 8 H 2.502789 1.096263 0.000000 9 C 2.723347 1.483091 2.124435 0.000000 10 H 2.581696 2.224520 2.940295 1.081631 0.000000 11 C 4.157862 2.575642 2.879914 1.481795 2.227225 12 H 4.808705 3.058199 3.545497 2.139975 2.806479 13 H 4.682155 3.460319 3.707765 2.137757 2.463968 14 H 4.487937 2.726705 2.631558 2.134462 3.062615 15 O 2.057105 2.439925 2.631104 3.761429 4.059593 16 O 2.475496 2.884643 2.496959 4.186966 4.592909 17 H 2.708970 3.672546 3.357925 4.875452 5.119449 18 O 3.370415 1.433884 2.037412 2.357225 3.193941 19 O 4.017519 2.331710 2.331390 3.557821 4.447516 20 H 3.733515 2.531348 2.605894 3.927069 4.665726 11 12 13 14 15 11 C 0.000000 12 H 1.095961 0.000000 13 H 1.089718 1.762139 0.000000 14 H 1.092047 1.749161 1.775624 0.000000 15 O 5.011880 5.422658 5.843317 5.087394 0.000000 16 O 5.292204 5.894915 6.059445 5.127297 1.425909 17 H 6.073307 6.713531 6.769053 5.970681 1.867099 18 O 2.928720 2.919482 3.988597 2.985862 2.913587 19 O 4.008063 4.059769 5.077931 3.715575 2.899356 20 H 4.653631 4.761654 5.696501 4.471169 2.209638 16 17 18 19 20 16 O 0.000000 17 H 0.962526 0.000000 18 O 3.580510 4.446568 0.000000 19 O 3.248445 4.164164 1.424005 0.000000 20 H 2.717273 3.542258 1.883496 0.966314 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 -0.167200 2.383975 -1.104208 2 6 0 0.711460 1.741441 -1.107107 3 1 0 0.669819 1.116360 -1.997092 4 1 0 1.600585 2.367505 -1.149600 5 6 0 0.729851 0.882414 0.142093 6 1 0 0.801582 1.504853 1.039870 7 6 0 -0.492706 -0.030968 0.277275 8 1 0 -0.318667 -0.732375 1.101611 9 6 0 -1.751075 0.719524 0.507119 10 1 0 -1.721799 1.798308 0.579883 11 6 0 -3.050722 0.011000 0.575139 12 1 0 -3.466543 -0.156847 -0.424887 13 1 0 -3.786790 0.578287 1.144239 14 1 0 -2.937784 -0.976790 1.026895 15 8 0 1.930302 0.113264 0.029349 16 8 0 2.165733 -0.547940 1.270557 17 1 0 2.936386 -0.068905 1.591613 18 8 0 -0.665284 -0.825292 -0.903949 19 8 0 0.129974 -2.002095 -0.801521 20 1 0 1.023758 -1.658338 -0.930916 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0908142 1.1370797 0.9863573 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 508.6208787745 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 = 508.6093569705 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.79D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-15-p213.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000351 0.000037 0.000042 Ang= 0.04 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5024 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.836334999 A.U. after 9 cycles NFock= 9 Conv=0.48D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7549, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000003392 0.000018601 -0.000019389 2 6 -0.000015603 -0.000029746 0.000017652 3 1 -0.000002274 -0.000003788 0.000007417 4 1 0.000015758 0.000003944 0.000001427 5 6 0.000036650 -0.000012248 0.000007056 6 1 -0.000016114 0.000020128 -0.000016188 7 6 -0.000022775 -0.000004576 -0.000012181 8 1 0.000007645 -0.000005300 -0.000011029 9 6 0.000016587 0.000001838 -0.000004298 10 1 -0.000002044 0.000009618 -0.000001361 11 6 0.000004381 -0.000000705 -0.000002426 12 1 -0.000007089 0.000000058 0.000010537 13 1 -0.000006054 0.000007658 -0.000005597 14 1 0.000000089 -0.000007929 -0.000000871 15 8 -0.000003452 -0.000014131 -0.000038781 16 8 -0.000037071 0.000000273 0.000054830 17 1 0.000031275 0.000021564 -0.000013882 18 8 0.000001783 -0.000005578 0.000025085 19 8 -0.000033589 -0.000007466 -0.000010364 20 1 0.000028505 0.000007786 0.000012366 ------------------------------------------------------------------- Cartesian Forces: Max 0.000054830 RMS 0.000017013 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000046529 RMS 0.000010250 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 6 7 8 9 10 11 12 13 14 15 16 17 DE= -5.75D-07 DEPred=-2.01D-07 R= 2.85D+00 Trust test= 2.85D+00 RLast= 2.82D-02 DXMaxT set to 4.59D-01 ITU= 0 0 0 0 0 1 1 1 1 1 1 1 0 0 -1 1 0 Eigenvalues --- 0.00040 0.00102 0.00244 0.00554 0.00645 Eigenvalues --- 0.00884 0.01015 0.01502 0.02561 0.04313 Eigenvalues --- 0.04713 0.05339 0.05568 0.05716 0.06055 Eigenvalues --- 0.07121 0.07271 0.07929 0.08798 0.15895 Eigenvalues --- 0.15961 0.15970 0.16006 0.16014 0.16045 Eigenvalues --- 0.16207 0.16545 0.17196 0.18024 0.19744 Eigenvalues --- 0.20341 0.22031 0.23702 0.26803 0.26992 Eigenvalues --- 0.30294 0.30959 0.33376 0.33497 0.33890 Eigenvalues --- 0.33899 0.33932 0.34110 0.34277 0.34375 Eigenvalues --- 0.34611 0.35064 0.35328 0.36995 0.37349 Eigenvalues --- 0.40944 0.43671 0.52084 0.54758 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-2.07375997D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.38247 -0.15039 -0.78140 0.40422 0.14509 Iteration 1 RMS(Cart)= 0.00163969 RMS(Int)= 0.00000230 Iteration 2 RMS(Cart)= 0.00000240 RMS(Int)= 0.00000012 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05703 -0.00001 -0.00004 0.00001 -0.00003 2.05699 R2 2.05671 -0.00001 -0.00001 -0.00001 -0.00001 2.05669 R3 2.05651 -0.00002 -0.00006 0.00000 -0.00006 2.05645 R4 2.86514 0.00000 0.00000 0.00001 0.00001 2.86515 R5 2.06886 -0.00002 -0.00006 -0.00003 -0.00008 2.06878 R6 2.89516 -0.00001 -0.00003 -0.00001 -0.00004 2.89512 R7 2.70263 0.00001 -0.00002 0.00006 0.00004 2.70267 R8 2.07164 -0.00001 -0.00005 0.00002 -0.00003 2.07160 R9 2.80264 0.00000 0.00013 -0.00007 0.00007 2.80270 R10 2.70965 -0.00002 -0.00025 0.00008 -0.00017 2.70948 R11 2.04399 -0.00001 -0.00004 0.00000 -0.00004 2.04395 R12 2.80019 -0.00001 -0.00001 -0.00002 -0.00003 2.80016 R13 2.07107 -0.00001 -0.00005 -0.00001 -0.00006 2.07101 R14 2.05927 -0.00001 -0.00007 -0.00001 -0.00008 2.05919 R15 2.06367 -0.00001 0.00000 0.00003 0.00003 2.06370 R16 2.69458 0.00005 0.00007 0.00008 0.00015 2.69473 R17 1.81891 -0.00004 -0.00008 -0.00001 -0.00009 1.81882 R18 2.69098 0.00000 0.00025 -0.00015 0.00010 2.69108 R19 1.82607 -0.00003 -0.00006 0.00000 -0.00005 1.82602 A1 1.88631 -0.00001 -0.00016 -0.00006 -0.00022 1.88610 A2 1.89654 0.00000 0.00016 0.00000 0.00016 1.89670 A3 1.91988 0.00001 0.00009 0.00003 0.00012 1.92000 A4 1.90682 0.00000 -0.00004 0.00001 -0.00003 1.90679 A5 1.92709 -0.00001 -0.00012 -0.00003 -0.00015 1.92694 A6 1.92645 0.00000 0.00007 0.00004 0.00012 1.92657 A7 1.93298 0.00000 0.00007 0.00003 0.00010 1.93308 A8 1.98319 0.00001 0.00001 0.00005 0.00007 1.98325 A9 1.82341 0.00000 -0.00009 0.00003 -0.00005 1.82336 A10 1.89535 0.00000 -0.00002 0.00003 0.00001 1.89536 A11 1.89169 0.00000 -0.00003 -0.00009 -0.00012 1.89157 A12 1.93493 0.00000 0.00005 -0.00006 -0.00001 1.93491 A13 1.89770 0.00000 -0.00004 0.00005 0.00001 1.89771 A14 1.97041 0.00000 -0.00008 0.00003 -0.00004 1.97036 A15 1.93223 0.00000 0.00008 0.00004 0.00011 1.93235 A16 1.91977 0.00000 -0.00011 -0.00003 -0.00014 1.91963 A17 1.85889 0.00000 0.00015 -0.00009 0.00006 1.85895 A18 1.88165 0.00000 0.00001 -0.00001 0.00001 1.88166 A19 2.08537 -0.00001 0.00000 -0.00002 -0.00002 2.08534 A20 2.10521 0.00000 -0.00009 0.00000 -0.00008 2.10512 A21 2.09156 0.00000 0.00007 0.00004 0.00011 2.09167 A22 1.94348 0.00000 -0.00007 0.00003 -0.00004 1.94344 A23 1.94711 0.00000 0.00003 0.00001 0.00004 1.94715 A24 1.93991 0.00000 -0.00004 -0.00001 -0.00005 1.93986 A25 1.87546 0.00000 0.00015 0.00003 0.00018 1.87565 A26 1.85269 0.00000 -0.00003 -0.00004 -0.00006 1.85263 A27 1.90149 0.00000 -0.00005 -0.00002 -0.00007 1.90141 A28 1.89584 0.00000 0.00001 -0.00003 -0.00003 1.89581 A29 1.76376 0.00000 0.00001 -0.00006 -0.00005 1.76370 A30 1.90851 -0.00001 -0.00003 0.00003 0.00000 1.90851 A31 1.78537 0.00000 0.00002 -0.00010 -0.00009 1.78528 D1 -1.09040 -0.00001 -0.00261 -0.00066 -0.00327 -1.09367 D2 1.04842 -0.00001 -0.00257 -0.00056 -0.00313 1.04529 D3 -3.12367 -0.00001 -0.00257 -0.00058 -0.00314 -3.12681 D4 3.11239 -0.00001 -0.00239 -0.00059 -0.00298 3.10941 D5 -1.03197 0.00000 -0.00235 -0.00049 -0.00284 -1.03481 D6 1.07913 0.00000 -0.00235 -0.00051 -0.00286 1.07627 D7 1.00226 0.00000 -0.00231 -0.00061 -0.00292 0.99934 D8 3.14108 0.00000 -0.00227 -0.00051 -0.00278 3.13830 D9 -1.03101 0.00000 -0.00227 -0.00053 -0.00280 -1.03381 D10 2.97254 0.00000 -0.00027 0.00026 -0.00001 2.97252 D11 -1.17519 0.00000 -0.00049 0.00027 -0.00022 -1.17540 D12 0.93619 0.00000 -0.00047 0.00031 -0.00016 0.93603 D13 -1.15121 0.00001 -0.00019 0.00035 0.00017 -1.15104 D14 0.98425 0.00000 -0.00040 0.00037 -0.00003 0.98422 D15 3.09562 0.00001 -0.00039 0.00041 0.00003 3.09565 D16 0.92522 0.00000 -0.00020 0.00022 0.00002 0.92525 D17 3.06069 0.00000 -0.00042 0.00024 -0.00018 3.06051 D18 -1.11112 0.00000 -0.00040 0.00028 -0.00012 -1.11125 D19 2.95780 0.00000 -0.00015 0.00009 -0.00006 2.95774 D20 0.89611 0.00000 -0.00018 0.00009 -0.00009 0.89602 D21 -1.18253 0.00001 -0.00017 0.00015 -0.00002 -1.18255 D22 -0.02024 0.00000 0.00107 -0.00044 0.00062 -0.01962 D23 3.07203 0.00000 0.00054 0.00021 0.00075 3.07278 D24 2.10281 0.00000 0.00088 -0.00038 0.00050 2.10331 D25 -1.08811 0.00001 0.00036 0.00027 0.00063 -1.08748 D26 -2.16013 0.00000 0.00101 -0.00051 0.00050 -2.15963 D27 0.93213 0.00000 0.00049 0.00015 0.00063 0.93277 D28 1.49847 0.00000 -0.00039 0.00011 -0.00028 1.49819 D29 -0.56171 0.00000 -0.00048 0.00009 -0.00039 -0.56209 D30 -2.62155 0.00000 -0.00043 0.00018 -0.00026 -2.62181 D31 -1.46775 0.00000 0.00250 0.00070 0.00320 -1.46456 D32 2.72011 0.00000 0.00233 0.00063 0.00296 2.72307 D33 0.59402 0.00000 0.00240 0.00066 0.00306 0.59708 D34 1.62434 0.00000 0.00197 0.00135 0.00332 1.62766 D35 -0.47098 0.00000 0.00180 0.00129 0.00309 -0.46789 D36 -2.59707 0.00000 0.00187 0.00131 0.00319 -2.59389 D37 -1.91845 -0.00001 -0.00114 -0.00013 -0.00127 -1.91972 D38 -1.27511 0.00001 0.00108 -0.00013 0.00094 -1.27417 Item Value Threshold Converged? Maximum Force 0.000047 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.006948 0.001800 NO RMS Displacement 0.001640 0.001200 NO Predicted change in Energy=-1.073441D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.161314 -2.411187 -1.032237 2 6 0 -0.720432 -1.772996 -1.042263 3 1 0 -0.692320 -1.172761 -1.949703 4 1 0 -1.607006 -2.403882 -1.056701 5 6 0 -0.728014 -0.879426 0.182588 6 1 0 -0.789174 -1.476555 1.098109 7 6 0 0.493648 0.039946 0.279641 8 1 0 0.326374 0.763725 1.085815 9 6 0 1.756058 -0.701222 0.517659 10 1 0 1.730097 -1.777633 0.620378 11 6 0 3.054492 0.011836 0.553483 12 1 0 3.458527 0.155938 -0.455008 13 1 0 3.798361 -0.539335 1.128172 14 1 0 2.943960 1.010251 0.981913 15 8 0 -1.931400 -0.116238 0.060750 16 8 0 -2.155717 0.578900 1.285460 17 1 0 -2.922595 0.108161 1.627035 18 8 0 0.652464 0.801216 -0.924936 19 8 0 -0.144798 1.978644 -0.847563 20 1 0 -1.038944 1.629175 -0.957491 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088515 0.000000 3 H 1.761855 1.088356 0.000000 4 H 1.768505 1.088228 1.774757 0.000000 5 C 2.147788 1.516174 2.152669 2.152308 0.000000 6 H 2.513033 2.161896 3.064445 2.484349 1.094752 7 C 2.799914 2.551113 2.801277 3.488674 1.532032 8 H 3.820137 3.472674 3.741935 4.285097 2.151162 9 C 2.805239 3.116899 3.507817 4.085078 2.512895 10 H 2.365081 2.961332 3.583196 3.786956 2.653440 11 C 4.093413 4.470132 4.659164 5.491626 3.903750 12 H 4.218405 4.639974 4.607504 5.707394 4.359545 13 H 4.625938 5.162576 5.480945 6.121127 4.636578 14 H 4.848314 5.027078 5.155817 6.043471 4.206328 15 O 3.292547 2.329792 2.587176 2.566563 1.430189 16 O 4.436324 3.606903 3.959308 3.831943 2.319780 17 H 4.788458 3.938708 4.405443 3.904301 2.806767 18 O 3.251503 2.919790 2.599072 3.923674 2.440674 19 O 4.404364 3.800534 3.383170 4.624751 3.093528 20 H 4.215534 3.418099 2.992570 4.074074 2.773001 6 7 8 9 10 6 H 0.000000 7 C 2.148324 0.000000 8 H 2.502689 1.096245 0.000000 9 C 2.723283 1.483126 2.124351 0.000000 10 H 2.581782 2.224522 2.940335 1.081612 0.000000 11 C 4.157607 2.575598 2.879470 1.481778 2.227262 12 H 4.808344 3.056742 3.543152 2.139908 2.807601 13 H 4.682388 3.460737 3.708700 2.137740 2.463524 14 H 4.487092 2.727399 2.631222 2.134427 3.062101 15 O 2.057002 2.439911 2.631090 3.761426 4.059554 16 O 2.475366 2.884663 2.496957 4.186910 4.592944 17 H 2.709718 3.672987 3.358344 4.876024 5.120265 18 O 3.370352 1.433793 2.037366 2.357186 3.193705 19 O 4.017369 2.331684 2.331519 3.557916 4.447437 20 H 3.732751 2.530807 2.605416 3.926685 4.665147 11 12 13 14 15 11 C 0.000000 12 H 1.095930 0.000000 13 H 1.089678 1.762200 0.000000 14 H 1.092063 1.749106 1.775558 0.000000 15 O 5.011818 5.421384 5.843677 5.087893 0.000000 16 O 5.291846 5.893036 6.060217 5.126881 1.425991 17 H 6.073497 6.712369 6.770477 5.970461 1.867101 18 O 2.928922 2.917398 3.988609 2.988432 2.913701 19 O 4.008331 4.057131 5.078607 3.718225 2.899225 20 H 4.653498 4.759219 5.696661 4.473017 2.209017 16 17 18 19 20 16 O 0.000000 17 H 0.962480 0.000000 18 O 3.580665 4.446788 0.000000 19 O 3.248518 4.163951 1.424060 0.000000 20 H 2.716816 3.541383 1.883464 0.966287 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 -0.168428 2.381834 -1.105995 2 6 0 0.711812 1.741489 -1.107008 3 1 0 0.673319 1.116268 -1.997027 4 1 0 1.599539 2.369590 -1.147875 5 6 0 0.729780 0.882386 0.142153 6 1 0 0.801394 1.504648 1.040008 7 6 0 -0.492802 -0.030978 0.276987 8 1 0 -0.318989 -0.732410 1.101326 9 6 0 -1.751179 0.719573 0.506815 10 1 0 -1.721896 1.798363 0.579207 11 6 0 -3.050704 0.010920 0.575457 12 1 0 -3.465144 -0.160257 -0.424544 13 1 0 -3.787593 0.579684 1.141937 14 1 0 -2.938006 -0.975430 1.030444 15 8 0 1.930255 0.113202 0.029657 16 8 0 2.165368 -0.548073 1.270982 17 1 0 2.936635 -0.069847 1.591630 18 8 0 -0.665317 -0.825139 -0.904246 19 8 0 0.130171 -2.001869 -0.802015 20 1 0 1.023911 -1.657755 -0.930557 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0906586 1.1370334 0.9864183 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 508.6206559104 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 = 508.6091341939 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.79D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-15-p213.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000015 0.000055 -0.000003 Ang= -0.01 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5024 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.836335158 A.U. after 8 cycles NFock= 8 Conv=0.59D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7549, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000003879 0.000002381 -0.000002949 2 6 -0.000008322 0.000002894 0.000009551 3 1 -0.000000192 0.000000635 -0.000001711 4 1 0.000001651 -0.000002476 0.000000299 5 6 0.000020713 -0.000001248 0.000002845 6 1 -0.000001513 0.000001500 -0.000000619 7 6 0.000002580 -0.000031213 0.000024282 8 1 -0.000000431 0.000004148 -0.000002448 9 6 -0.000001501 0.000009449 -0.000007188 10 1 0.000000861 -0.000000827 0.000000731 11 6 -0.000003688 -0.000001398 0.000002504 12 1 0.000002475 0.000001906 -0.000001510 13 1 0.000002867 0.000001356 -0.000001306 14 1 -0.000000234 0.000002417 -0.000000890 15 8 -0.000014044 0.000004514 -0.000015984 16 8 0.000004012 0.000001167 0.000007542 17 1 -0.000000404 -0.000003738 -0.000000052 18 8 -0.000009198 0.000025290 -0.000012468 19 8 0.000005369 -0.000024165 -0.000002925 20 1 -0.000004880 0.000007408 0.000002298 ------------------------------------------------------------------- Cartesian Forces: Max 0.000031213 RMS 0.000008748 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000016132 RMS 0.000004427 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 6 7 8 9 10 11 12 13 14 15 16 17 18 DE= -1.59D-07 DEPred=-1.07D-07 R= 1.48D+00 Trust test= 1.48D+00 RLast= 1.20D-02 DXMaxT set to 4.59D-01 ITU= 0 0 0 0 0 0 1 1 1 1 1 1 1 0 0 -1 1 0 Eigenvalues --- 0.00036 0.00104 0.00185 0.00558 0.00628 Eigenvalues --- 0.00883 0.00995 0.01508 0.02531 0.04310 Eigenvalues --- 0.04742 0.05381 0.05558 0.05707 0.06044 Eigenvalues --- 0.07123 0.07270 0.07941 0.08805 0.15854 Eigenvalues --- 0.15963 0.15974 0.16002 0.16028 0.16047 Eigenvalues --- 0.16195 0.16566 0.17477 0.18072 0.19788 Eigenvalues --- 0.20390 0.21992 0.23669 0.26686 0.27011 Eigenvalues --- 0.30304 0.30979 0.33374 0.33504 0.33856 Eigenvalues --- 0.33900 0.33926 0.34046 0.34273 0.34362 Eigenvalues --- 0.34452 0.35163 0.35291 0.37235 0.37734 Eigenvalues --- 0.41424 0.43901 0.52096 0.54289 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-3.51440082D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.04898 0.02819 -0.16363 0.03458 0.05188 Iteration 1 RMS(Cart)= 0.00030917 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05699 0.00000 -0.00001 0.00001 0.00000 2.05699 R2 2.05669 0.00000 0.00000 0.00001 0.00000 2.05670 R3 2.05645 0.00000 -0.00001 0.00000 -0.00001 2.05645 R4 2.86515 -0.00001 0.00000 -0.00001 -0.00002 2.86513 R5 2.06878 0.00000 -0.00002 0.00000 -0.00001 2.06877 R6 2.89512 -0.00001 -0.00001 -0.00002 -0.00004 2.89508 R7 2.70267 0.00001 0.00001 0.00003 0.00004 2.70271 R8 2.07160 0.00000 -0.00001 0.00001 0.00000 2.07160 R9 2.80270 0.00000 0.00001 -0.00002 -0.00001 2.80269 R10 2.70948 0.00002 -0.00002 0.00006 0.00004 2.70951 R11 2.04395 0.00000 0.00000 0.00000 0.00000 2.04395 R12 2.80016 0.00000 -0.00001 0.00001 0.00000 2.80015 R13 2.07101 0.00000 -0.00001 0.00001 0.00000 2.07101 R14 2.05919 0.00000 0.00000 0.00000 0.00001 2.05920 R15 2.06370 0.00000 -0.00002 0.00001 -0.00001 2.06369 R16 2.69473 0.00000 0.00003 0.00001 0.00003 2.69476 R17 1.81882 0.00000 -0.00002 0.00001 -0.00001 1.81882 R18 2.69108 -0.00002 0.00003 -0.00005 -0.00002 2.69106 R19 1.82602 0.00000 -0.00001 0.00001 0.00000 1.82601 A1 1.88610 0.00000 -0.00004 -0.00001 -0.00005 1.88605 A2 1.89670 0.00000 0.00003 0.00000 0.00003 1.89673 A3 1.92000 0.00000 0.00002 0.00000 0.00002 1.92002 A4 1.90679 0.00000 0.00000 0.00000 0.00000 1.90679 A5 1.92694 0.00000 -0.00002 0.00000 -0.00003 1.92691 A6 1.92657 0.00000 0.00002 0.00002 0.00003 1.92660 A7 1.93308 0.00000 0.00002 0.00001 0.00003 1.93311 A8 1.98325 0.00000 0.00001 0.00000 0.00001 1.98327 A9 1.82336 0.00000 -0.00003 -0.00002 -0.00005 1.82331 A10 1.89536 0.00000 0.00001 0.00001 0.00002 1.89538 A11 1.89157 0.00000 -0.00001 0.00000 -0.00001 1.89156 A12 1.93491 0.00000 0.00000 0.00000 0.00000 1.93491 A13 1.89771 0.00000 0.00000 0.00002 0.00001 1.89772 A14 1.97036 0.00001 0.00000 0.00005 0.00006 1.97042 A15 1.93235 -0.00001 0.00001 -0.00006 -0.00005 1.93230 A16 1.91963 0.00000 -0.00002 0.00002 0.00000 1.91963 A17 1.85895 0.00000 0.00001 -0.00004 -0.00003 1.85892 A18 1.88166 0.00000 0.00000 0.00000 0.00000 1.88166 A19 2.08534 0.00000 0.00000 0.00000 0.00001 2.08535 A20 2.10512 0.00000 0.00002 0.00000 0.00002 2.10514 A21 2.09167 0.00000 -0.00003 0.00000 -0.00002 2.09165 A22 1.94344 0.00000 -0.00001 0.00002 0.00001 1.94345 A23 1.94715 0.00000 -0.00001 0.00001 0.00001 1.94715 A24 1.93986 0.00000 0.00001 0.00000 0.00000 1.93987 A25 1.87565 0.00000 -0.00003 0.00000 -0.00003 1.87561 A26 1.85263 0.00000 0.00004 -0.00002 0.00001 1.85264 A27 1.90141 0.00000 0.00000 0.00000 0.00000 1.90141 A28 1.89581 -0.00001 -0.00002 -0.00002 -0.00004 1.89577 A29 1.76370 0.00000 -0.00003 0.00001 -0.00002 1.76368 A30 1.90851 0.00000 0.00002 -0.00001 0.00000 1.90852 A31 1.78528 0.00002 0.00003 0.00006 0.00009 1.78537 D1 -1.09367 0.00000 -0.00057 -0.00016 -0.00074 -1.09441 D2 1.04529 0.00000 -0.00054 -0.00014 -0.00068 1.04461 D3 -3.12681 0.00000 -0.00056 -0.00015 -0.00071 -3.12752 D4 3.10941 0.00000 -0.00053 -0.00015 -0.00067 3.10874 D5 -1.03481 0.00000 -0.00049 -0.00012 -0.00061 -1.03543 D6 1.07627 0.00000 -0.00051 -0.00014 -0.00065 1.07563 D7 0.99934 0.00000 -0.00052 -0.00016 -0.00067 0.99866 D8 3.13830 0.00000 -0.00048 -0.00013 -0.00062 3.13768 D9 -1.03381 0.00000 -0.00050 -0.00015 -0.00065 -1.03445 D10 2.97252 0.00000 -0.00002 -0.00007 -0.00008 2.97244 D11 -1.17540 0.00000 -0.00004 0.00001 -0.00004 -1.17544 D12 0.93603 0.00000 -0.00003 0.00000 -0.00003 0.93600 D13 -1.15104 0.00000 0.00002 -0.00005 -0.00002 -1.15107 D14 0.98422 0.00000 0.00000 0.00002 0.00002 0.98424 D15 3.09565 0.00000 0.00001 0.00002 0.00003 3.09568 D16 0.92525 0.00000 0.00001 -0.00004 -0.00003 0.92522 D17 3.06051 0.00000 -0.00001 0.00003 0.00002 3.06053 D18 -1.11125 0.00001 0.00000 0.00003 0.00003 -1.11122 D19 2.95774 0.00000 -0.00004 -0.00009 -0.00013 2.95760 D20 0.89602 0.00000 -0.00005 -0.00009 -0.00014 0.89588 D21 -1.18255 0.00000 -0.00005 -0.00011 -0.00015 -1.18271 D22 -0.01962 0.00000 0.00040 -0.00009 0.00031 -0.01931 D23 3.07278 0.00000 0.00025 0.00008 0.00033 3.07311 D24 2.10331 0.00000 0.00039 -0.00002 0.00037 2.10368 D25 -1.08748 0.00000 0.00024 0.00015 0.00039 -1.08709 D26 -2.15963 0.00000 0.00038 -0.00005 0.00033 -2.15930 D27 0.93277 0.00000 0.00024 0.00011 0.00035 0.93312 D28 1.49819 0.00000 -0.00005 0.00002 -0.00003 1.49816 D29 -0.56209 0.00000 -0.00006 0.00006 0.00000 -0.56209 D30 -2.62181 0.00000 -0.00004 0.00005 0.00001 -2.62180 D31 -1.46456 0.00000 -0.00074 0.00026 -0.00048 -1.46503 D32 2.72307 0.00000 -0.00069 0.00025 -0.00044 2.72263 D33 0.59708 0.00000 -0.00069 0.00024 -0.00045 0.59663 D34 1.62766 0.00000 -0.00088 0.00043 -0.00046 1.62721 D35 -0.46789 0.00000 -0.00083 0.00041 -0.00042 -0.46832 D36 -2.59389 0.00000 -0.00084 0.00041 -0.00043 -2.59432 D37 -1.91972 0.00000 -0.00014 0.00004 -0.00009 -1.91981 D38 -1.27417 0.00000 0.00019 -0.00001 0.00018 -1.27399 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001513 0.001800 YES RMS Displacement 0.000309 0.001200 YES Predicted change in Energy=-8.849047D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0885 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0884 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0882 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5162 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0948 -DE/DX = 0.0 ! ! R6 R(5,7) 1.532 -DE/DX = 0.0 ! ! R7 R(5,15) 1.4302 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0962 -DE/DX = 0.0 ! ! R9 R(7,9) 1.4831 -DE/DX = 0.0 ! ! R10 R(7,18) 1.4338 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0816 -DE/DX = 0.0 ! ! R12 R(9,11) 1.4818 -DE/DX = 0.0 ! ! R13 R(11,12) 1.0959 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0897 -DE/DX = 0.0 ! ! R15 R(11,14) 1.0921 -DE/DX = 0.0 ! ! R16 R(15,16) 1.426 -DE/DX = 0.0 ! ! R17 R(16,17) 0.9625 -DE/DX = 0.0 ! ! R18 R(18,19) 1.4241 -DE/DX = 0.0 ! ! R19 R(19,20) 0.9663 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.0654 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.6729 -DE/DX = 0.0 ! ! A3 A(1,2,5) 110.0078 -DE/DX = 0.0 ! ! A4 A(3,2,4) 109.2512 -DE/DX = 0.0 ! ! A5 A(3,2,5) 110.4055 -DE/DX = 0.0 ! ! A6 A(4,2,5) 110.3844 -DE/DX = 0.0 ! ! A7 A(2,5,6) 110.7574 -DE/DX = 0.0 ! ! A8 A(2,5,7) 113.6321 -DE/DX = 0.0 ! ! A9 A(2,5,15) 104.4707 -DE/DX = 0.0 ! ! A10 A(6,5,7) 108.596 -DE/DX = 0.0 ! ! A11 A(6,5,15) 108.379 -DE/DX = 0.0 ! ! A12 A(7,5,15) 110.8623 -DE/DX = 0.0 ! ! A13 A(5,7,8) 108.7305 -DE/DX = 0.0 ! ! A14 A(5,7,9) 112.8935 -DE/DX = 0.0 ! ! A15 A(5,7,18) 110.7154 -DE/DX = 0.0 ! ! A16 A(8,7,9) 109.9867 -DE/DX = 0.0 ! ! A17 A(8,7,18) 106.5099 -DE/DX = 0.0 ! ! A18 A(9,7,18) 107.811 -DE/DX = 0.0 ! ! A19 A(7,9,10) 119.4814 -DE/DX = 0.0 ! ! A20 A(7,9,11) 120.6147 -DE/DX = 0.0 ! ! A21 A(10,9,11) 119.844 -DE/DX = 0.0 ! ! A22 A(9,11,12) 111.351 -DE/DX = 0.0 ! ! A23 A(9,11,13) 111.5633 -DE/DX = 0.0 ! ! A24 A(9,11,14) 111.146 -DE/DX = 0.0 ! ! A25 A(12,11,13) 107.4667 -DE/DX = 0.0 ! ! A26 A(12,11,14) 106.1477 -DE/DX = 0.0 ! ! A27 A(13,11,14) 108.9429 -DE/DX = 0.0 ! ! A28 A(5,15,16) 108.6222 -DE/DX = 0.0 ! ! A29 A(15,16,17) 101.0528 -DE/DX = 0.0 ! ! A30 A(7,18,19) 109.3498 -DE/DX = 0.0 ! ! A31 A(18,19,20) 102.2893 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) -62.6627 -DE/DX = 0.0 ! ! D2 D(1,2,5,7) 59.8908 -DE/DX = 0.0 ! ! D3 D(1,2,5,15) -179.1531 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) 178.1562 -DE/DX = 0.0 ! ! D5 D(3,2,5,7) -59.2903 -DE/DX = 0.0 ! ! D6 D(3,2,5,15) 61.6657 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 57.2577 -DE/DX = 0.0 ! ! D8 D(4,2,5,7) 179.8112 -DE/DX = 0.0 ! ! D9 D(4,2,5,15) -59.2328 -DE/DX = 0.0 ! ! D10 D(2,5,7,8) 170.3129 -DE/DX = 0.0 ! ! D11 D(2,5,7,9) -67.3456 -DE/DX = 0.0 ! ! D12 D(2,5,7,18) 53.6305 -DE/DX = 0.0 ! ! D13 D(6,5,7,8) -65.9499 -DE/DX = 0.0 ! ! D14 D(6,5,7,9) 56.3915 -DE/DX = 0.0 ! ! D15 D(6,5,7,18) 177.3677 -DE/DX = 0.0 ! ! D16 D(15,5,7,8) 53.0127 -DE/DX = 0.0 ! ! D17 D(15,5,7,9) 175.3541 -DE/DX = 0.0 ! ! D18 D(15,5,7,18) -63.6697 -DE/DX = 0.0 ! ! D19 D(2,5,15,16) 169.4659 -DE/DX = 0.0 ! ! D20 D(6,5,15,16) 51.3381 -DE/DX = 0.0 ! ! D21 D(7,5,15,16) -67.7553 -DE/DX = 0.0 ! ! D22 D(5,7,9,10) -1.124 -DE/DX = 0.0 ! ! D23 D(5,7,9,11) 176.0573 -DE/DX = 0.0 ! ! D24 D(8,7,9,10) 120.5108 -DE/DX = 0.0 ! ! D25 D(8,7,9,11) -62.308 -DE/DX = 0.0 ! ! D26 D(18,7,9,10) -123.7377 -DE/DX = 0.0 ! ! D27 D(18,7,9,11) 53.4435 -DE/DX = 0.0 ! ! D28 D(5,7,18,19) 85.8397 -DE/DX = 0.0 ! ! D29 D(8,7,18,19) -32.2055 -DE/DX = 0.0 ! ! D30 D(9,7,18,19) -150.2188 -DE/DX = 0.0 ! ! D31 D(7,9,11,12) -83.9129 -DE/DX = 0.0 ! ! D32 D(7,9,11,13) 156.0207 -DE/DX = 0.0 ! ! D33 D(7,9,11,14) 34.2102 -DE/DX = 0.0 ! ! D34 D(10,9,11,12) 93.2582 -DE/DX = 0.0 ! ! D35 D(10,9,11,13) -26.8083 -DE/DX = 0.0 ! ! D36 D(10,9,11,14) -148.6187 -DE/DX = 0.0 ! ! D37 D(5,15,16,17) -109.9917 -DE/DX = 0.0 ! ! D38 D(7,18,19,20) -73.0044 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.161314 -2.411187 -1.032237 2 6 0 -0.720432 -1.772996 -1.042263 3 1 0 -0.692320 -1.172761 -1.949703 4 1 0 -1.607006 -2.403882 -1.056701 5 6 0 -0.728014 -0.879426 0.182588 6 1 0 -0.789174 -1.476555 1.098109 7 6 0 0.493648 0.039946 0.279641 8 1 0 0.326374 0.763725 1.085815 9 6 0 1.756058 -0.701222 0.517659 10 1 0 1.730097 -1.777633 0.620378 11 6 0 3.054492 0.011836 0.553483 12 1 0 3.458527 0.155938 -0.455008 13 1 0 3.798361 -0.539335 1.128172 14 1 0 2.943960 1.010251 0.981913 15 8 0 -1.931400 -0.116238 0.060750 16 8 0 -2.155717 0.578900 1.285460 17 1 0 -2.922595 0.108161 1.627035 18 8 0 0.652464 0.801216 -0.924936 19 8 0 -0.144798 1.978644 -0.847563 20 1 0 -1.038944 1.629175 -0.957491 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088515 0.000000 3 H 1.761855 1.088356 0.000000 4 H 1.768505 1.088228 1.774757 0.000000 5 C 2.147788 1.516174 2.152669 2.152308 0.000000 6 H 2.513033 2.161896 3.064445 2.484349 1.094752 7 C 2.799914 2.551113 2.801277 3.488674 1.532032 8 H 3.820137 3.472674 3.741935 4.285097 2.151162 9 C 2.805239 3.116899 3.507817 4.085078 2.512895 10 H 2.365081 2.961332 3.583196 3.786956 2.653440 11 C 4.093413 4.470132 4.659164 5.491626 3.903750 12 H 4.218405 4.639974 4.607504 5.707394 4.359545 13 H 4.625938 5.162576 5.480945 6.121127 4.636578 14 H 4.848314 5.027078 5.155817 6.043471 4.206328 15 O 3.292547 2.329792 2.587176 2.566563 1.430189 16 O 4.436324 3.606903 3.959308 3.831943 2.319780 17 H 4.788458 3.938708 4.405443 3.904301 2.806767 18 O 3.251503 2.919790 2.599072 3.923674 2.440674 19 O 4.404364 3.800534 3.383170 4.624751 3.093528 20 H 4.215534 3.418099 2.992570 4.074074 2.773001 6 7 8 9 10 6 H 0.000000 7 C 2.148324 0.000000 8 H 2.502689 1.096245 0.000000 9 C 2.723283 1.483126 2.124351 0.000000 10 H 2.581782 2.224522 2.940335 1.081612 0.000000 11 C 4.157607 2.575598 2.879470 1.481778 2.227262 12 H 4.808344 3.056742 3.543152 2.139908 2.807601 13 H 4.682388 3.460737 3.708700 2.137740 2.463524 14 H 4.487092 2.727399 2.631222 2.134427 3.062101 15 O 2.057002 2.439911 2.631090 3.761426 4.059554 16 O 2.475366 2.884663 2.496957 4.186910 4.592944 17 H 2.709718 3.672987 3.358344 4.876024 5.120265 18 O 3.370352 1.433793 2.037366 2.357186 3.193705 19 O 4.017369 2.331684 2.331519 3.557916 4.447437 20 H 3.732751 2.530807 2.605416 3.926685 4.665147 11 12 13 14 15 11 C 0.000000 12 H 1.095930 0.000000 13 H 1.089678 1.762200 0.000000 14 H 1.092063 1.749106 1.775558 0.000000 15 O 5.011818 5.421384 5.843677 5.087893 0.000000 16 O 5.291846 5.893036 6.060217 5.126881 1.425991 17 H 6.073497 6.712369 6.770477 5.970461 1.867101 18 O 2.928922 2.917398 3.988609 2.988432 2.913701 19 O 4.008331 4.057131 5.078607 3.718225 2.899225 20 H 4.653498 4.759219 5.696661 4.473017 2.209017 16 17 18 19 20 16 O 0.000000 17 H 0.962480 0.000000 18 O 3.580665 4.446788 0.000000 19 O 3.248518 4.163951 1.424060 0.000000 20 H 2.716816 3.541383 1.883464 0.966287 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 -0.168428 2.381834 -1.105995 2 6 0 0.711812 1.741489 -1.107008 3 1 0 0.673319 1.116268 -1.997027 4 1 0 1.599539 2.369590 -1.147875 5 6 0 0.729780 0.882386 0.142153 6 1 0 0.801394 1.504648 1.040008 7 6 0 -0.492802 -0.030978 0.276987 8 1 0 -0.318989 -0.732410 1.101326 9 6 0 -1.751179 0.719573 0.506815 10 1 0 -1.721896 1.798363 0.579207 11 6 0 -3.050704 0.010920 0.575457 12 1 0 -3.465144 -0.160257 -0.424544 13 1 0 -3.787593 0.579684 1.141937 14 1 0 -2.938006 -0.975430 1.030444 15 8 0 1.930255 0.113202 0.029657 16 8 0 2.165368 -0.548073 1.270982 17 1 0 2.936635 -0.069847 1.591630 18 8 0 -0.665317 -0.825139 -0.904246 19 8 0 0.130171 -2.001869 -0.802015 20 1 0 1.023911 -1.657755 -0.930557 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0906586 1.1370334 0.9864183 ********************************************************************** 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 -- -19.32982 -19.32400 -19.30491 -19.29425 -10.35345 Alpha occ. eigenvalues -- -10.34218 -10.30611 -10.28644 -10.28142 -1.25242 Alpha occ. eigenvalues -- -1.22422 -1.03780 -1.00721 -0.88994 -0.85632 Alpha occ. eigenvalues -- -0.79292 -0.71521 -0.67879 -0.64479 -0.62292 Alpha occ. eigenvalues -- -0.59623 -0.57633 -0.55124 -0.53225 -0.52860 Alpha occ. eigenvalues -- -0.49998 -0.49767 -0.48801 -0.47380 -0.45948 Alpha occ. eigenvalues -- -0.45217 -0.43430 -0.41303 -0.39192 -0.36624 Alpha occ. eigenvalues -- -0.34711 -0.28540 Alpha virt. eigenvalues -- 0.02455 0.03239 0.03603 0.04171 0.05369 Alpha virt. eigenvalues -- 0.05545 0.05677 0.06114 0.06659 0.07829 Alpha virt. eigenvalues -- 0.07964 0.09187 0.09762 0.10955 0.11266 Alpha virt. eigenvalues -- 0.11592 0.12006 0.12404 0.12494 0.12586 Alpha virt. eigenvalues -- 0.13258 0.13897 0.14345 0.15138 0.15404 Alpha virt. eigenvalues -- 0.15464 0.15848 0.16187 0.16574 0.17299 Alpha virt. eigenvalues -- 0.18143 0.19083 0.20142 0.20590 0.21121 Alpha virt. eigenvalues -- 0.21678 0.22078 0.22261 0.22635 0.22859 Alpha virt. eigenvalues -- 0.23720 0.24378 0.24513 0.24941 0.25181 Alpha virt. eigenvalues -- 0.25515 0.26208 0.26725 0.26938 0.27542 Alpha virt. eigenvalues -- 0.28188 0.29461 0.29917 0.30643 0.31363 Alpha virt. eigenvalues -- 0.31891 0.32128 0.32572 0.32816 0.32845 Alpha virt. eigenvalues -- 0.33158 0.33875 0.34562 0.35665 0.36176 Alpha virt. eigenvalues -- 0.36887 0.37136 0.37182 0.37584 0.38323 Alpha virt. eigenvalues -- 0.38832 0.39134 0.39702 0.40210 0.40365 Alpha virt. eigenvalues -- 0.40839 0.41897 0.42066 0.42348 0.42627 Alpha virt. eigenvalues -- 0.43203 0.43411 0.44207 0.44356 0.44979 Alpha virt. eigenvalues -- 0.45217 0.46251 0.46640 0.47125 0.47544 Alpha virt. eigenvalues -- 0.47681 0.48228 0.48646 0.48907 0.49304 Alpha virt. eigenvalues -- 0.50055 0.50722 0.51201 0.52227 0.52766 Alpha virt. eigenvalues -- 0.53089 0.53809 0.54060 0.54821 0.55053 Alpha virt. eigenvalues -- 0.55299 0.55776 0.56318 0.56535 0.57552 Alpha virt. eigenvalues -- 0.58463 0.59054 0.59951 0.60387 0.61458 Alpha virt. eigenvalues -- 0.61781 0.62521 0.63097 0.64115 0.65226 Alpha virt. eigenvalues -- 0.66628 0.67124 0.67996 0.68171 0.68736 Alpha virt. eigenvalues -- 0.69032 0.71500 0.71755 0.73829 0.74339 Alpha virt. eigenvalues -- 0.74852 0.75334 0.76235 0.76578 0.76719 Alpha virt. eigenvalues -- 0.77557 0.77782 0.78415 0.79007 0.79369 Alpha virt. eigenvalues -- 0.80072 0.80481 0.81255 0.81864 0.82009 Alpha virt. eigenvalues -- 0.83895 0.84008 0.85004 0.86030 0.86382 Alpha virt. eigenvalues -- 0.87011 0.87261 0.87772 0.88648 0.89106 Alpha virt. eigenvalues -- 0.90729 0.91349 0.91603 0.91969 0.92061 Alpha virt. eigenvalues -- 0.92920 0.93407 0.94079 0.94762 0.95226 Alpha virt. eigenvalues -- 0.95539 0.96289 0.96724 0.97127 0.98006 Alpha virt. eigenvalues -- 0.98162 0.99240 1.00087 1.00944 1.01068 Alpha virt. eigenvalues -- 1.01864 1.02419 1.03185 1.04139 1.04690 Alpha virt. eigenvalues -- 1.05429 1.05767 1.06616 1.06983 1.07286 Alpha virt. eigenvalues -- 1.07952 1.08871 1.09431 1.09729 1.11158 Alpha virt. eigenvalues -- 1.11723 1.12271 1.12564 1.13555 1.13878 Alpha virt. eigenvalues -- 1.15022 1.15675 1.16037 1.16209 1.17705 Alpha virt. eigenvalues -- 1.17883 1.18464 1.19927 1.20254 1.20801 Alpha virt. eigenvalues -- 1.22281 1.23909 1.24006 1.24708 1.25341 Alpha virt. eigenvalues -- 1.25827 1.26925 1.28308 1.28534 1.28870 Alpha virt. eigenvalues -- 1.29967 1.30694 1.31174 1.32408 1.32686 Alpha virt. eigenvalues -- 1.33715 1.34680 1.35629 1.35727 1.37081 Alpha virt. eigenvalues -- 1.37684 1.39063 1.40660 1.41263 1.42051 Alpha virt. eigenvalues -- 1.42685 1.42810 1.43787 1.44297 1.45238 Alpha virt. eigenvalues -- 1.45667 1.46568 1.48077 1.48328 1.48487 Alpha virt. eigenvalues -- 1.49721 1.50618 1.51058 1.52082 1.53199 Alpha virt. eigenvalues -- 1.53967 1.54478 1.55282 1.55971 1.56684 Alpha virt. eigenvalues -- 1.57195 1.57385 1.59122 1.59423 1.59715 Alpha virt. eigenvalues -- 1.60449 1.61491 1.62873 1.63074 1.63260 Alpha virt. eigenvalues -- 1.64241 1.65433 1.65912 1.66906 1.67605 Alpha virt. eigenvalues -- 1.68938 1.69315 1.69622 1.70573 1.72237 Alpha virt. eigenvalues -- 1.73739 1.74198 1.74539 1.74936 1.76102 Alpha virt. eigenvalues -- 1.77145 1.77373 1.79358 1.79670 1.80678 Alpha virt. eigenvalues -- 1.81157 1.81887 1.82900 1.82969 1.85016 Alpha virt. eigenvalues -- 1.85624 1.86578 1.87519 1.88054 1.88794 Alpha virt. eigenvalues -- 1.89324 1.90951 1.91897 1.92407 1.95272 Alpha virt. eigenvalues -- 1.95532 1.96617 1.98167 1.98864 1.99574 Alpha virt. eigenvalues -- 2.00144 2.01272 2.02655 2.04331 2.05192 Alpha virt. eigenvalues -- 2.05412 2.06731 2.08332 2.08697 2.10358 Alpha virt. eigenvalues -- 2.10724 2.11497 2.12242 2.14278 2.15134 Alpha virt. eigenvalues -- 2.15993 2.16231 2.17147 2.18406 2.18895 Alpha virt. eigenvalues -- 2.20354 2.20712 2.22696 2.23156 2.24304 Alpha virt. eigenvalues -- 2.25494 2.26970 2.27938 2.29872 2.30298 Alpha virt. eigenvalues -- 2.31841 2.32760 2.34230 2.36480 2.38671 Alpha virt. eigenvalues -- 2.40915 2.41460 2.42377 2.43338 2.43926 Alpha virt. eigenvalues -- 2.44773 2.45822 2.48095 2.50833 2.51988 Alpha virt. eigenvalues -- 2.52777 2.56081 2.58393 2.58835 2.60766 Alpha virt. eigenvalues -- 2.61236 2.62468 2.63995 2.65136 2.68022 Alpha virt. eigenvalues -- 2.69229 2.70355 2.72547 2.73459 2.75215 Alpha virt. eigenvalues -- 2.76221 2.78574 2.81579 2.83088 2.83678 Alpha virt. eigenvalues -- 2.84077 2.85148 2.88661 2.89353 2.90940 Alpha virt. eigenvalues -- 2.94965 2.95397 2.98394 2.98816 3.01493 Alpha virt. eigenvalues -- 3.02413 3.05371 3.06027 3.07134 3.09894 Alpha virt. eigenvalues -- 3.11394 3.15876 3.17646 3.17898 3.18856 Alpha virt. eigenvalues -- 3.19791 3.21731 3.22982 3.24140 3.24988 Alpha virt. eigenvalues -- 3.26312 3.27730 3.29003 3.30810 3.31936 Alpha virt. eigenvalues -- 3.34000 3.35705 3.37855 3.39035 3.40126 Alpha virt. eigenvalues -- 3.41217 3.42717 3.44526 3.46834 3.47336 Alpha virt. eigenvalues -- 3.48349 3.50009 3.50765 3.51717 3.52777 Alpha virt. eigenvalues -- 3.54014 3.54982 3.56882 3.58147 3.59764 Alpha virt. eigenvalues -- 3.60601 3.63548 3.64733 3.65393 3.67076 Alpha virt. eigenvalues -- 3.68354 3.69657 3.70107 3.71650 3.72919 Alpha virt. eigenvalues -- 3.74351 3.74978 3.76055 3.76657 3.76757 Alpha virt. eigenvalues -- 3.78719 3.80489 3.81316 3.82692 3.84562 Alpha virt. eigenvalues -- 3.86850 3.88163 3.89065 3.91272 3.93584 Alpha virt. eigenvalues -- 3.95196 3.96063 3.96355 3.98014 3.99235 Alpha virt. eigenvalues -- 4.00759 4.01980 4.03364 4.04674 4.05639 Alpha virt. eigenvalues -- 4.06643 4.08039 4.08927 4.10639 4.12037 Alpha virt. eigenvalues -- 4.13837 4.15111 4.16275 4.16768 4.17900 Alpha virt. eigenvalues -- 4.19938 4.20763 4.21342 4.22211 4.23613 Alpha virt. eigenvalues -- 4.25628 4.28643 4.29295 4.30653 4.31205 Alpha virt. eigenvalues -- 4.33578 4.35482 4.36006 4.38427 4.40720 Alpha virt. eigenvalues -- 4.42966 4.44859 4.45597 4.46945 4.47144 Alpha virt. eigenvalues -- 4.48860 4.50349 4.52072 4.52136 4.53721 Alpha virt. eigenvalues -- 4.54564 4.56068 4.57509 4.58038 4.61576 Alpha virt. eigenvalues -- 4.62766 4.63811 4.63982 4.66391 4.66697 Alpha virt. eigenvalues -- 4.68196 4.71155 4.73438 4.74169 4.75618 Alpha virt. eigenvalues -- 4.76094 4.79044 4.79315 4.84044 4.84291 Alpha virt. eigenvalues -- 4.86372 4.88474 4.91361 4.92829 4.94223 Alpha virt. eigenvalues -- 4.95267 4.96250 4.98690 4.99895 5.00439 Alpha virt. eigenvalues -- 5.02884 5.03115 5.05312 5.07127 5.09476 Alpha virt. eigenvalues -- 5.11122 5.11808 5.13778 5.15215 5.17067 Alpha virt. eigenvalues -- 5.19271 5.19858 5.21886 5.23533 5.23988 Alpha virt. eigenvalues -- 5.24306 5.26194 5.27723 5.28661 5.30141 Alpha virt. eigenvalues -- 5.30972 5.34275 5.34804 5.38710 5.41638 Alpha virt. eigenvalues -- 5.43606 5.46969 5.48007 5.51515 5.53367 Alpha virt. eigenvalues -- 5.56927 5.63079 5.63413 5.65757 5.69548 Alpha virt. eigenvalues -- 5.73294 5.75220 5.79942 5.81927 5.85772 Alpha virt. eigenvalues -- 5.88214 5.94740 5.95516 5.96262 5.97659 Alpha virt. eigenvalues -- 5.99939 6.01144 6.02591 6.10094 6.14128 Alpha virt. eigenvalues -- 6.16162 6.27414 6.29895 6.32771 6.36269 Alpha virt. eigenvalues -- 6.40474 6.42576 6.45963 6.48651 6.49351 Alpha virt. eigenvalues -- 6.50106 6.52962 6.55242 6.56212 6.57283 Alpha virt. eigenvalues -- 6.60712 6.64424 6.64620 6.73434 6.76149 Alpha virt. eigenvalues -- 6.77526 6.77889 6.79520 6.83302 6.88352 Alpha virt. eigenvalues -- 6.90597 6.93947 6.96708 6.97716 7.00660 Alpha virt. eigenvalues -- 7.01671 7.01773 7.04616 7.07476 7.08775 Alpha virt. eigenvalues -- 7.09340 7.11308 7.15839 7.19245 7.21182 Alpha virt. eigenvalues -- 7.27171 7.29899 7.35986 7.41435 7.46112 Alpha virt. eigenvalues -- 7.50312 7.60471 7.69172 7.71999 7.76281 Alpha virt. eigenvalues -- 7.82023 7.85908 8.20280 8.21915 8.35064 Alpha virt. eigenvalues -- 8.37505 15.07836 15.24837 15.51967 15.67676 Alpha virt. eigenvalues -- 16.48442 17.12255 17.88457 18.28708 19.45967 Beta occ. eigenvalues -- -19.32983 -19.32397 -19.30382 -19.29408 -10.35335 Beta occ. eigenvalues -- -10.34299 -10.29514 -10.28639 -10.28211 -1.25234 Beta occ. eigenvalues -- -1.22255 -1.03741 -1.00420 -0.87703 -0.84951 Beta occ. eigenvalues -- -0.79074 -0.70846 -0.66517 -0.64380 -0.61841 Beta occ. eigenvalues -- -0.59315 -0.57441 -0.54718 -0.52940 -0.52484 Beta occ. eigenvalues -- -0.49406 -0.48873 -0.48515 -0.46859 -0.45789 Beta occ. eigenvalues -- -0.45026 -0.42942 -0.41197 -0.39159 -0.36518 Beta occ. eigenvalues -- -0.34388 Beta virt. eigenvalues -- 0.00196 0.02570 0.03449 0.03812 0.04414 Beta virt. eigenvalues -- 0.05587 0.05769 0.05957 0.06296 0.06780 Beta virt. eigenvalues -- 0.08063 0.08153 0.09237 0.09888 0.11076 Beta virt. eigenvalues -- 0.11483 0.11903 0.12270 0.12534 0.12641 Beta virt. eigenvalues -- 0.13063 0.13475 0.14039 0.14595 0.15220 Beta virt. eigenvalues -- 0.15528 0.15571 0.15955 0.16656 0.16721 Beta virt. eigenvalues -- 0.17583 0.18317 0.19207 0.20243 0.20807 Beta virt. eigenvalues -- 0.21237 0.21874 0.22308 0.22441 0.22720 Beta virt. eigenvalues -- 0.23053 0.23834 0.24669 0.24771 0.25068 Beta virt. eigenvalues -- 0.25369 0.25640 0.26436 0.26854 0.27095 Beta virt. eigenvalues -- 0.27691 0.28320 0.29570 0.30244 0.30841 Beta virt. eigenvalues -- 0.31515 0.31943 0.32391 0.32684 0.32901 Beta virt. eigenvalues -- 0.32944 0.33330 0.33967 0.34786 0.36067 Beta virt. eigenvalues -- 0.36357 0.37056 0.37260 0.37339 0.37831 Beta virt. eigenvalues -- 0.38447 0.38954 0.39220 0.39801 0.40300 Beta virt. eigenvalues -- 0.40671 0.40954 0.42041 0.42121 0.42462 Beta virt. eigenvalues -- 0.42747 0.43492 0.43601 0.44303 0.44490 Beta virt. eigenvalues -- 0.45193 0.45388 0.46346 0.46791 0.47360 Beta virt. eigenvalues -- 0.47719 0.47843 0.48316 0.48750 0.48986 Beta virt. eigenvalues -- 0.49489 0.50202 0.50844 0.51328 0.52341 Beta virt. eigenvalues -- 0.52858 0.53104 0.53835 0.54099 0.54914 Beta virt. eigenvalues -- 0.55021 0.55629 0.55942 0.56463 0.56635 Beta virt. eigenvalues -- 0.57601 0.58510 0.59146 0.60014 0.60390 Beta virt. eigenvalues -- 0.61559 0.61899 0.62561 0.63150 0.64127 Beta virt. eigenvalues -- 0.65342 0.66892 0.67322 0.67950 0.68274 Beta virt. eigenvalues -- 0.68981 0.69102 0.71561 0.71824 0.73895 Beta virt. eigenvalues -- 0.74339 0.74886 0.75369 0.76432 0.76622 Beta virt. eigenvalues -- 0.76715 0.77612 0.77751 0.78482 0.78951 Beta virt. eigenvalues -- 0.79432 0.80157 0.80614 0.81458 0.81878 Beta virt. eigenvalues -- 0.82077 0.83909 0.84079 0.85084 0.86074 Beta virt. eigenvalues -- 0.86495 0.86998 0.87345 0.87855 0.88702 Beta virt. eigenvalues -- 0.89230 0.90724 0.91460 0.91735 0.91986 Beta virt. eigenvalues -- 0.92216 0.93098 0.93422 0.94105 0.94897 Beta virt. eigenvalues -- 0.95257 0.95659 0.96455 0.96907 0.97285 Beta virt. eigenvalues -- 0.98036 0.98242 0.99416 1.00155 1.00955 Beta virt. eigenvalues -- 1.01121 1.01841 1.02452 1.03241 1.04108 Beta virt. eigenvalues -- 1.04713 1.05449 1.05817 1.06683 1.06942 Beta virt. eigenvalues -- 1.07334 1.08034 1.09079 1.09467 1.09784 Beta virt. eigenvalues -- 1.11237 1.11760 1.12312 1.12587 1.13563 Beta virt. eigenvalues -- 1.13927 1.15027 1.15652 1.16085 1.16294 Beta virt. eigenvalues -- 1.17745 1.17877 1.18597 1.19983 1.20327 Beta virt. eigenvalues -- 1.20776 1.22359 1.24024 1.24045 1.24688 Beta virt. eigenvalues -- 1.25330 1.25802 1.27064 1.28317 1.28596 Beta virt. eigenvalues -- 1.28908 1.29991 1.30547 1.31152 1.32367 Beta virt. eigenvalues -- 1.32697 1.33716 1.34781 1.35673 1.35804 Beta virt. eigenvalues -- 1.37176 1.37749 1.39066 1.40740 1.41292 Beta virt. eigenvalues -- 1.42198 1.42716 1.42964 1.43854 1.44387 Beta virt. eigenvalues -- 1.45233 1.45691 1.46746 1.48234 1.48445 Beta virt. eigenvalues -- 1.48591 1.49948 1.50711 1.51082 1.52186 Beta virt. eigenvalues -- 1.53320 1.54038 1.54659 1.55323 1.56084 Beta virt. eigenvalues -- 1.56788 1.57258 1.57514 1.59226 1.59501 Beta virt. eigenvalues -- 1.59887 1.60529 1.61595 1.62928 1.63257 Beta virt. eigenvalues -- 1.63575 1.64300 1.65497 1.65957 1.66978 Beta virt. eigenvalues -- 1.67729 1.69079 1.69348 1.69955 1.70913 Beta virt. eigenvalues -- 1.72300 1.73747 1.74369 1.74656 1.74961 Beta virt. eigenvalues -- 1.76190 1.77190 1.77439 1.79617 1.79941 Beta virt. eigenvalues -- 1.80981 1.81232 1.82016 1.82984 1.83193 Beta virt. eigenvalues -- 1.85057 1.85729 1.86695 1.87698 1.88278 Beta virt. eigenvalues -- 1.88890 1.89370 1.91174 1.92259 1.92748 Beta virt. eigenvalues -- 1.95346 1.95686 1.96928 1.98444 1.99114 Beta virt. eigenvalues -- 1.99855 2.00299 2.01483 2.02891 2.04479 Beta virt. eigenvalues -- 2.05486 2.05581 2.06976 2.08454 2.08807 Beta virt. eigenvalues -- 2.10482 2.11054 2.11650 2.12349 2.14318 Beta virt. eigenvalues -- 2.15223 2.16051 2.16452 2.17327 2.18700 Beta virt. eigenvalues -- 2.18946 2.20510 2.20949 2.22787 2.23279 Beta virt. eigenvalues -- 2.24430 2.25571 2.27188 2.28173 2.29987 Beta virt. eigenvalues -- 2.30345 2.32055 2.32912 2.34338 2.36489 Beta virt. eigenvalues -- 2.38762 2.41051 2.41627 2.42457 2.43511 Beta virt. eigenvalues -- 2.44233 2.44838 2.46027 2.48149 2.51031 Beta virt. eigenvalues -- 2.52007 2.52926 2.56123 2.58504 2.59078 Beta virt. eigenvalues -- 2.60887 2.61299 2.62619 2.64163 2.65364 Beta virt. eigenvalues -- 2.68372 2.69434 2.70480 2.72621 2.73696 Beta virt. eigenvalues -- 2.75277 2.76371 2.78660 2.81782 2.83238 Beta virt. eigenvalues -- 2.83924 2.84470 2.85489 2.88761 2.89580 Beta virt. eigenvalues -- 2.91132 2.95125 2.95729 2.98609 2.98965 Beta virt. eigenvalues -- 3.01731 3.02763 3.05499 3.06545 3.07397 Beta virt. eigenvalues -- 3.10194 3.11741 3.16940 3.17892 3.18700 Beta virt. eigenvalues -- 3.19935 3.20119 3.22084 3.23153 3.24309 Beta virt. eigenvalues -- 3.25456 3.26578 3.28194 3.29517 3.31251 Beta virt. eigenvalues -- 3.32181 3.34240 3.36441 3.38320 3.39687 Beta virt. eigenvalues -- 3.40675 3.41643 3.43033 3.44696 3.47350 Beta virt. eigenvalues -- 3.47999 3.48654 3.50363 3.51307 3.52418 Beta virt. eigenvalues -- 3.53287 3.54307 3.55354 3.58081 3.58478 Beta virt. eigenvalues -- 3.59971 3.61178 3.63750 3.65126 3.65481 Beta virt. eigenvalues -- 3.67561 3.68726 3.70033 3.70399 3.72665 Beta virt. eigenvalues -- 3.73344 3.74967 3.75717 3.76450 3.76878 Beta virt. eigenvalues -- 3.77578 3.79258 3.81174 3.81770 3.83518 Beta virt. eigenvalues -- 3.84925 3.87411 3.88719 3.89387 3.91436 Beta virt. eigenvalues -- 3.94013 3.95707 3.96361 3.96573 3.98343 Beta virt. eigenvalues -- 3.99390 4.01293 4.02236 4.03666 4.04810 Beta virt. eigenvalues -- 4.05870 4.07006 4.08415 4.09596 4.10815 Beta virt. eigenvalues -- 4.12310 4.14059 4.15573 4.16581 4.17249 Beta virt. eigenvalues -- 4.18355 4.20540 4.20926 4.21622 4.22535 Beta virt. eigenvalues -- 4.24135 4.25868 4.29139 4.29775 4.30929 Beta virt. eigenvalues -- 4.31428 4.33784 4.35849 4.36304 4.39127 Beta virt. eigenvalues -- 4.40869 4.43146 4.45207 4.45855 4.47361 Beta virt. eigenvalues -- 4.47412 4.49008 4.50638 4.52250 4.52694 Beta virt. eigenvalues -- 4.53899 4.55007 4.56366 4.57804 4.58239 Beta virt. eigenvalues -- 4.61769 4.63050 4.63977 4.64250 4.66657 Beta virt. eigenvalues -- 4.67046 4.68463 4.71316 4.73668 4.74352 Beta virt. eigenvalues -- 4.76098 4.76312 4.79196 4.79569 4.84216 Beta virt. eigenvalues -- 4.84577 4.86519 4.88691 4.91807 4.93245 Beta virt. eigenvalues -- 4.94348 4.95640 4.96421 4.99095 5.00113 Beta virt. eigenvalues -- 5.00894 5.02979 5.03317 5.05474 5.07622 Beta virt. eigenvalues -- 5.10040 5.11473 5.11921 5.13921 5.15418 Beta virt. eigenvalues -- 5.17285 5.19465 5.20054 5.22121 5.23816 Beta virt. eigenvalues -- 5.24203 5.24528 5.26421 5.27966 5.28819 Beta virt. eigenvalues -- 5.30465 5.31099 5.34434 5.35200 5.38920 Beta virt. eigenvalues -- 5.41933 5.43755 5.47255 5.48299 5.51678 Beta virt. eigenvalues -- 5.53516 5.57303 5.63255 5.63556 5.65976 Beta virt. eigenvalues -- 5.69691 5.73436 5.75428 5.80333 5.82467 Beta virt. eigenvalues -- 5.86049 5.88370 5.94955 5.95613 5.96446 Beta virt. eigenvalues -- 5.98001 6.00107 6.01501 6.02754 6.10185 Beta virt. eigenvalues -- 6.14143 6.16262 6.27438 6.30056 6.32806 Beta virt. eigenvalues -- 6.36534 6.40552 6.42615 6.46064 6.48697 Beta virt. eigenvalues -- 6.49475 6.50273 6.53132 6.55277 6.56305 Beta virt. eigenvalues -- 6.57335 6.60748 6.64449 6.64714 6.73472 Beta virt. eigenvalues -- 6.76250 6.77613 6.77904 6.79576 6.83405 Beta virt. eigenvalues -- 6.88367 6.90603 6.93999 6.96773 6.97763 Beta virt. eigenvalues -- 7.00706 7.01692 7.01794 7.04709 7.07535 Beta virt. eigenvalues -- 7.08833 7.09396 7.11459 7.15895 7.19342 Beta virt. eigenvalues -- 7.21221 7.27194 7.29955 7.36006 7.41567 Beta virt. eigenvalues -- 7.46348 7.50336 7.60483 7.69266 7.72013 Beta virt. eigenvalues -- 7.76413 7.82078 7.86028 8.20358 8.21947 Beta virt. eigenvalues -- 8.35084 8.37582 15.08031 15.24958 15.51979 Beta virt. eigenvalues -- 15.67782 16.49836 17.12305 17.88475 18.28777 Beta virt. eigenvalues -- 19.46263 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.379472 0.350733 0.000766 -0.032327 -0.010227 0.006359 2 C 0.350733 6.141189 0.393371 0.442111 -0.167321 -0.096084 3 H 0.000766 0.393371 0.388350 0.002274 0.003062 -0.005293 4 H -0.032327 0.442111 0.002274 0.419793 -0.025149 -0.027560 5 C -0.010227 -0.167321 0.003062 -0.025149 5.704713 0.306152 6 H 0.006359 -0.096084 -0.005293 -0.027560 0.306152 0.582393 7 C -0.006750 0.004005 -0.038887 -0.014881 -0.049322 -0.024599 8 H 0.010991 0.026210 0.004346 -0.004269 -0.052525 -0.014380 9 C -0.013449 -0.039095 -0.022286 0.008393 0.003190 -0.017900 10 H 0.016604 -0.030380 -0.000970 -0.003814 -0.005418 -0.022425 11 C -0.000194 -0.011619 0.001090 -0.002062 -0.034780 0.005624 12 H -0.000153 -0.000704 0.000166 -0.000186 0.002480 0.000468 13 H -0.000973 0.000884 0.000111 0.000247 0.003917 -0.000161 14 H 0.000272 0.000302 0.000049 -0.000018 -0.002752 0.000977 15 O -0.007424 0.015854 -0.000545 0.021386 -0.031865 -0.156684 16 O -0.000512 0.000537 -0.002300 0.000336 -0.128967 0.007383 17 H 0.000536 -0.006708 -0.000392 -0.001174 -0.001635 0.022867 18 O 0.006634 0.014182 0.014467 0.000011 0.043988 0.002339 19 O 0.000445 -0.010091 -0.000437 -0.000798 -0.021175 -0.003679 20 H -0.000959 0.013143 0.000644 0.002250 -0.042854 -0.000606 7 8 9 10 11 12 1 H -0.006750 0.010991 -0.013449 0.016604 -0.000194 -0.000153 2 C 0.004005 0.026210 -0.039095 -0.030380 -0.011619 -0.000704 3 H -0.038887 0.004346 -0.022286 -0.000970 0.001090 0.000166 4 H -0.014881 -0.004269 0.008393 -0.003814 -0.002062 -0.000186 5 C -0.049322 -0.052525 0.003190 -0.005418 -0.034780 0.002480 6 H -0.024599 -0.014380 -0.017900 -0.022425 0.005624 0.000468 7 C 5.903369 0.415472 -0.903693 -0.035609 0.037816 0.008325 8 H 0.415472 0.873132 -0.513577 0.014444 0.011382 -0.005268 9 C -0.903693 -0.513577 8.308807 0.072691 -0.159380 -0.019046 10 H -0.035609 0.014444 0.072691 0.739596 -0.078498 -0.010533 11 C 0.037816 0.011382 -0.159380 -0.078498 6.041678 0.392197 12 H 0.008325 -0.005268 -0.019046 -0.010533 0.392197 0.338812 13 H -0.036729 -0.006263 0.043240 -0.031812 0.388875 0.004462 14 H -0.016900 -0.012383 0.013827 -0.001958 0.388936 0.010802 15 O -0.019184 0.024723 0.017914 0.010030 0.002784 -0.000176 16 O 0.082369 -0.061333 -0.005785 -0.002946 -0.002727 -0.000217 17 H 0.011219 0.005872 -0.002975 -0.000885 0.000405 0.000089 18 O -0.038499 -0.135103 -0.000480 0.000478 -0.002933 0.006557 19 O -0.070143 0.004603 0.003144 0.002160 0.006910 -0.001810 20 H 0.000053 -0.018067 0.020912 -0.000192 -0.004041 -0.000353 13 14 15 16 17 18 1 H -0.000973 0.000272 -0.007424 -0.000512 0.000536 0.006634 2 C 0.000884 0.000302 0.015854 0.000537 -0.006708 0.014182 3 H 0.000111 0.000049 -0.000545 -0.002300 -0.000392 0.014467 4 H 0.000247 -0.000018 0.021386 0.000336 -0.001174 0.000011 5 C 0.003917 -0.002752 -0.031865 -0.128967 -0.001635 0.043988 6 H -0.000161 0.000977 -0.156684 0.007383 0.022867 0.002339 7 C -0.036729 -0.016900 -0.019184 0.082369 0.011219 -0.038499 8 H -0.006263 -0.012383 0.024723 -0.061333 0.005872 -0.135103 9 C 0.043240 0.013827 0.017914 -0.005785 -0.002975 -0.000480 10 H -0.031812 -0.001958 0.010030 -0.002946 -0.000885 0.000478 11 C 0.388875 0.388936 0.002784 -0.002727 0.000405 -0.002933 12 H 0.004462 0.010802 -0.000176 -0.000217 0.000089 0.006557 13 H 0.381173 -0.008406 -0.000751 0.000390 0.000072 0.002523 14 H -0.008406 0.354233 -0.000253 -0.000246 -0.000189 0.008054 15 O -0.000751 -0.000253 8.805807 -0.165859 -0.001948 -0.013074 16 O 0.000390 -0.000246 -0.165859 8.375010 0.174713 -0.005106 17 H 0.000072 -0.000189 -0.001948 0.174713 0.658315 0.000589 18 O 0.002523 0.008054 -0.013074 -0.005106 0.000589 8.778889 19 O -0.000945 0.000813 0.002119 0.006872 -0.001800 -0.253009 20 H 0.000030 -0.000716 0.005407 0.008023 -0.001366 0.035323 19 20 1 H 0.000445 -0.000959 2 C -0.010091 0.013143 3 H -0.000437 0.000644 4 H -0.000798 0.002250 5 C -0.021175 -0.042854 6 H -0.003679 -0.000606 7 C -0.070143 0.000053 8 H 0.004603 -0.018067 9 C 0.003144 0.020912 10 H 0.002160 -0.000192 11 C 0.006910 -0.004041 12 H -0.001810 -0.000353 13 H -0.000945 0.000030 14 H 0.000813 -0.000716 15 O 0.002119 0.005407 16 O 0.006872 0.008023 17 H -0.001800 -0.001366 18 O -0.253009 0.035323 19 O 8.569885 0.178853 20 H 0.178853 0.579889 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H -0.001252 0.001391 -0.000163 0.000713 0.001481 -0.000802 2 C 0.001391 0.026067 0.002575 -0.003117 0.000458 -0.002450 3 H -0.000163 0.002575 -0.002590 0.001255 0.000309 -0.001047 4 H 0.000713 -0.003117 0.001255 -0.001519 -0.000412 0.001011 5 C 0.001481 0.000458 0.000309 -0.000412 0.037635 -0.000132 6 H -0.000802 -0.002450 -0.001047 0.001011 -0.000132 -0.006121 7 C -0.006112 -0.015654 -0.005750 0.002048 -0.028783 0.001946 8 H -0.000840 -0.003987 -0.000777 0.000204 -0.016571 -0.001682 9 C 0.004683 -0.005089 0.001840 0.000138 0.014411 0.008083 10 H -0.002196 -0.004413 -0.000894 -0.000047 -0.000432 0.000912 11 C 0.000228 -0.000078 -0.000313 0.000015 -0.001326 -0.000614 12 H 0.000403 0.000241 -0.000019 -0.000007 -0.000009 -0.000152 13 H -0.000097 -0.000108 -0.000008 0.000003 -0.000282 0.000032 14 H 0.000121 0.000159 0.000050 -0.000023 0.000785 -0.000078 15 O -0.000388 -0.000762 0.000276 0.000116 -0.000285 0.001142 16 O 0.000121 0.000172 0.000129 -0.000119 0.000915 0.000334 17 H 0.000042 0.000313 0.000041 -0.000011 0.000047 -0.000182 18 O 0.000286 0.004546 -0.000536 0.000350 0.014934 -0.000048 19 O 0.000025 -0.001674 0.000062 -0.000113 -0.002652 0.000004 20 H 0.000032 -0.000005 0.000203 -0.000074 0.001164 0.000008 7 8 9 10 11 12 1 H -0.006112 -0.000840 0.004683 -0.002196 0.000228 0.000403 2 C -0.015654 -0.003987 -0.005089 -0.004413 -0.000078 0.000241 3 H -0.005750 -0.000777 0.001840 -0.000894 -0.000313 -0.000019 4 H 0.002048 0.000204 0.000138 -0.000047 0.000015 -0.000007 5 C -0.028783 -0.016571 0.014411 -0.000432 -0.001326 -0.000009 6 H 0.001946 -0.001682 0.008083 0.000912 -0.000614 -0.000152 7 C 0.037778 0.068782 -0.095380 0.035930 0.000094 0.000514 8 H 0.068782 0.083144 -0.067638 0.004626 0.001697 0.000041 9 C -0.095380 -0.067638 1.345661 -0.058358 -0.076964 -0.018060 10 H 0.035930 0.004626 -0.058358 -0.073844 -0.001683 -0.000339 11 C 0.000094 0.001697 -0.076964 -0.001683 -0.023253 0.021003 12 H 0.000514 0.000041 -0.018060 -0.000339 0.021003 0.036405 13 H 0.000895 -0.000718 0.007550 0.000193 0.002931 -0.002562 14 H -0.002923 0.000401 -0.009437 -0.001673 0.010530 0.001576 15 O 0.002719 0.000415 -0.001043 -0.000341 0.000288 0.000006 16 O -0.001947 -0.003706 0.001545 -0.000094 -0.000100 0.000005 17 H -0.000921 -0.000321 0.000693 -0.000046 -0.000059 0.000002 18 O -0.043197 -0.028542 0.010717 -0.002807 0.003134 0.000056 19 O 0.011438 0.006072 -0.005132 0.000841 0.000612 -0.000262 20 H -0.001124 -0.000752 -0.000486 0.000053 0.000115 -0.000015 13 14 15 16 17 18 1 H -0.000097 0.000121 -0.000388 0.000121 0.000042 0.000286 2 C -0.000108 0.000159 -0.000762 0.000172 0.000313 0.004546 3 H -0.000008 0.000050 0.000276 0.000129 0.000041 -0.000536 4 H 0.000003 -0.000023 0.000116 -0.000119 -0.000011 0.000350 5 C -0.000282 0.000785 -0.000285 0.000915 0.000047 0.014934 6 H 0.000032 -0.000078 0.001142 0.000334 -0.000182 -0.000048 7 C 0.000895 -0.002923 0.002719 -0.001947 -0.000921 -0.043197 8 H -0.000718 0.000401 0.000415 -0.003706 -0.000321 -0.028542 9 C 0.007550 -0.009437 -0.001043 0.001545 0.000693 0.010717 10 H 0.000193 -0.001673 -0.000341 -0.000094 -0.000046 -0.002807 11 C 0.002931 0.010530 0.000288 -0.000100 -0.000059 0.003134 12 H -0.002562 0.001576 0.000006 0.000005 0.000002 0.000056 13 H 0.006832 0.001652 0.000026 -0.000008 -0.000003 0.000061 14 H 0.001652 0.002519 -0.000055 0.000043 0.000014 0.000715 15 O 0.000026 -0.000055 -0.001240 0.000164 -0.000182 -0.000713 16 O -0.000008 0.000043 0.000164 0.000428 0.000827 0.000783 17 H -0.000003 0.000014 -0.000182 0.000827 -0.000304 0.000103 18 O 0.000061 0.000715 -0.000713 0.000783 0.000103 0.071161 19 O -0.000063 -0.000142 0.000133 -0.000328 0.000011 -0.004672 20 H 0.000003 -0.000007 -0.000109 0.000074 0.000021 0.001028 19 20 1 H 0.000025 0.000032 2 C -0.001674 -0.000005 3 H 0.000062 0.000203 4 H -0.000113 -0.000074 5 C -0.002652 0.001164 6 H 0.000004 0.000008 7 C 0.011438 -0.001124 8 H 0.006072 -0.000752 9 C -0.005132 -0.000486 10 H 0.000841 0.000053 11 C 0.000612 0.000115 12 H -0.000262 -0.000015 13 H -0.000063 0.000003 14 H -0.000142 -0.000007 15 O 0.000133 -0.000109 16 O -0.000328 0.000074 17 H 0.000011 0.000021 18 O -0.004672 0.001028 19 O 0.007418 -0.000286 20 H -0.000286 0.000324 Mulliken charges and spin densities: 1 2 1 H 0.300156 -0.002324 2 C -1.040521 -0.001415 3 H 0.262414 -0.005358 4 H 0.215439 0.000410 5 C 0.506487 0.021255 6 H 0.434810 0.000162 7 C 0.792568 -0.039646 8 H 0.431994 0.039848 9 C -0.794454 1.057732 10 H 0.369438 -0.104613 11 C -0.981462 -0.063744 12 H 0.274089 0.038827 13 H 0.260112 0.016329 14 H 0.265555 0.004228 15 O -0.508259 0.000168 16 O -0.279636 -0.000763 17 H 0.144393 0.000086 18 O -0.465831 0.027360 19 O -0.411918 0.011292 20 H 0.224626 0.000165 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.262512 -0.008687 5 C 0.941297 0.021418 7 C 1.224562 0.000202 9 C -0.425016 0.953119 11 C -0.181705 -0.004360 15 O -0.508259 0.000168 16 O -0.135243 -0.000676 18 O -0.465831 0.027360 19 O -0.187292 0.011457 Electronic spatial extent (au): = 1347.3219 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.0471 Y= 3.1891 Z= 1.6880 Tot= 3.7572 Quadrupole moment (field-independent basis, Debye-Ang): XX= -47.6919 YY= -57.0009 ZZ= -54.4949 XY= -0.0739 XZ= 1.0899 YZ= -0.6084 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.3707 YY= -3.9383 ZZ= -1.4323 XY= -0.0739 XZ= 1.0899 YZ= -0.6084 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 28.7789 YYY= 1.2521 ZZZ= 1.6532 XYY= 7.6210 XXY= -1.0891 XXZ= 14.5702 XZZ= 15.4233 YZZ= -1.5182 YYZ= 1.9179 XYZ= 5.1670 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -881.2911 YYYY= -466.3029 ZZZZ= -275.1582 XXXY= 1.3553 XXXZ= 62.9689 YYYX= -7.8206 YYYZ= 0.0130 ZZZX= 28.6196 ZZZY= 3.8227 XXYY= -231.2362 XXZZ= -180.2943 YYZZ= -125.2108 XXYZ= 11.7384 YYXZ= -4.2237 ZZXY= 0.6352 N-N= 5.086091341939D+02 E-N=-2.184663644401D+03 KE= 4.949955983279D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00041 1.81575 0.64790 0.60567 2 C(13) 0.00200 2.25273 0.80383 0.75143 3 H(1) 0.00001 0.03847 0.01373 0.01283 4 H(1) 0.00016 0.69378 0.24756 0.23142 5 C(13) 0.00033 0.36591 0.13057 0.12205 6 H(1) 0.00044 1.98611 0.70869 0.66249 7 C(13) -0.02208 -24.82011 -8.85643 -8.27910 8 H(1) 0.01935 86.49563 30.86379 28.85184 9 C(13) 0.02888 32.46122 11.58297 10.82790 10 H(1) -0.01349 -60.28886 -21.51257 -20.11020 11 C(13) -0.02640 -29.67917 -10.59026 -9.89990 12 H(1) 0.02888 129.09573 46.06456 43.06170 13 H(1) 0.00597 26.67222 9.51731 8.89689 14 H(1) 0.00960 42.92947 15.31830 14.31973 15 O(17) -0.00007 0.03943 0.01407 0.01315 16 O(17) 0.00315 -1.90756 -0.68067 -0.63629 17 H(1) 0.00014 0.64642 0.23066 0.21562 18 O(17) 0.07280 -44.12981 -15.74661 -14.72012 19 O(17) -0.00216 1.30816 0.46678 0.43636 20 H(1) -0.00007 -0.33375 -0.11909 -0.11133 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.001678 0.000445 -0.002123 2 Atom 0.007088 -0.003566 -0.003522 3 Atom 0.001775 -0.002883 0.001108 4 Atom 0.002082 -0.000881 -0.001201 5 Atom 0.014307 -0.008098 -0.006209 6 Atom 0.009554 -0.004802 -0.004751 7 Atom 0.004738 0.010477 -0.015215 8 Atom 0.003191 0.001107 -0.004298 9 Atom -0.529839 -0.536196 1.066035 10 Atom -0.073205 0.070924 0.002282 11 Atom 0.001445 -0.012387 0.010942 12 Atom 0.007880 -0.005723 -0.002157 13 Atom 0.014856 -0.007673 -0.007183 14 Atom 0.000114 0.007910 -0.008025 15 Atom -0.002990 0.003632 -0.000642 16 Atom 0.004773 -0.002363 -0.002411 17 Atom 0.002324 -0.001181 -0.001143 18 Atom -0.082561 -0.047650 0.130211 19 Atom -0.003582 0.024170 -0.020588 20 Atom 0.002234 0.000159 -0.002392 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.006190 -0.005467 -0.005566 2 Atom 0.001390 -0.004281 -0.001844 3 Atom 0.000860 -0.004713 -0.000647 4 Atom 0.002146 -0.001800 -0.001053 5 Atom 0.005349 0.000999 0.003104 6 Atom 0.005103 0.001430 0.001157 7 Atom -0.011230 -0.001489 0.001336 8 Atom -0.013692 0.003048 -0.003205 9 Atom -0.018803 0.198033 -0.153523 10 Atom 0.001454 0.010821 0.006512 11 Atom 0.011038 0.001651 -0.001343 12 Atom 0.009335 0.008930 0.004389 13 Atom 0.001019 -0.006050 -0.001447 14 Atom 0.010462 -0.003617 -0.003091 15 Atom -0.000887 -0.000329 0.002215 16 Atom -0.001219 0.000153 -0.000386 17 Atom -0.000400 0.000791 -0.000053 18 Atom -0.003634 0.004735 0.039894 19 Atom -0.026965 -0.008896 0.013225 20 Atom -0.002300 -0.002295 0.001547 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0066 -3.536 -1.262 -1.179 0.1736 0.5108 0.8420 1 H(1) Bbb -0.0051 -2.696 -0.962 -0.899 0.7515 -0.6213 0.2219 Bcc 0.0117 6.232 2.224 2.079 0.6365 0.5943 -0.4917 Baa -0.0058 -0.784 -0.280 -0.261 0.2138 0.5329 0.8187 2 C(13) Bbb -0.0031 -0.411 -0.146 -0.137 -0.3085 0.8320 -0.4610 Bcc 0.0089 1.194 0.426 0.398 0.9269 0.1540 -0.3423 Baa -0.0033 -1.773 -0.633 -0.591 0.6695 -0.3345 0.6632 3 H(1) Bbb -0.0030 -1.584 -0.565 -0.528 0.1493 0.9352 0.3210 Bcc 0.0063 3.357 1.198 1.120 0.7276 0.1159 -0.6761 Baa -0.0021 -1.125 -0.401 -0.375 -0.0647 0.7124 0.6988 4 H(1) Bbb -0.0019 -1.029 -0.367 -0.343 0.5686 -0.5491 0.6125 Bcc 0.0040 2.154 0.769 0.718 0.8201 0.4369 -0.3696 Baa -0.0110 -1.475 -0.526 -0.492 -0.1580 0.8431 -0.5141 5 C(13) Bbb -0.0047 -0.624 -0.223 -0.208 -0.1823 0.4867 0.8543 Bcc 0.0156 2.100 0.749 0.700 0.9705 0.2287 0.0768 Baa -0.0067 -3.566 -1.272 -1.189 -0.2521 0.9010 -0.3531 6 H(1) Bbb -0.0047 -2.498 -0.891 -0.833 -0.2035 0.3073 0.9296 Bcc 0.0114 6.064 2.164 2.023 0.9461 0.3062 0.1059 Baa -0.0153 -2.058 -0.734 -0.687 0.0596 -0.0257 0.9979 7 C(13) Bbb -0.0040 -0.533 -0.190 -0.178 0.7878 0.6152 -0.0312 Bcc 0.0193 2.591 0.925 0.864 -0.6131 0.7880 0.0569 Baa -0.0116 -6.186 -2.207 -2.064 0.6741 0.7374 0.0423 8 H(1) Bbb -0.0052 -2.780 -0.992 -0.927 -0.1792 0.1077 0.9779 Bcc 0.0168 8.966 3.199 2.991 0.7165 -0.6668 0.2048 Baa -0.5540 -74.348 -26.529 -24.800 0.9927 0.0112 -0.1203 9 C(13) Bbb -0.5508 -73.909 -26.372 -24.653 0.0002 0.9955 0.0945 Bcc 1.1048 148.256 52.902 49.453 0.1208 -0.0938 0.9882 Baa -0.0747 -39.871 -14.227 -13.300 0.9903 -0.0037 -0.1388 10 H(1) Bbb 0.0031 1.680 0.600 0.561 0.1378 -0.0977 0.9856 Bcc 0.0716 38.191 13.627 12.739 0.0172 0.9952 0.0962 Baa -0.0186 -2.500 -0.892 -0.834 -0.4850 0.8720 0.0667 11 C(13) Bbb 0.0074 0.991 0.354 0.331 0.8477 0.4875 -0.2094 Bcc 0.0112 1.509 0.538 0.503 0.2151 0.0450 0.9755 Baa -0.0105 -5.590 -1.995 -1.865 -0.4661 0.8841 0.0339 12 H(1) Bbb -0.0072 -3.818 -1.362 -1.273 -0.3835 -0.2364 0.8928 Bcc 0.0176 9.407 3.357 3.138 0.7973 0.4031 0.4492 Baa -0.0095 -5.063 -1.807 -1.689 0.1799 0.5490 0.8162 13 H(1) Bbb -0.0070 -3.731 -1.331 -1.245 -0.1831 0.8340 -0.5206 Bcc 0.0165 8.794 3.138 2.934 0.9665 0.0558 -0.2505 Baa -0.0095 -5.070 -1.809 -1.691 0.4636 -0.1228 0.8775 14 H(1) Bbb -0.0066 -3.498 -1.248 -1.167 0.6798 -0.5859 -0.4412 Bcc 0.0161 8.568 3.057 2.858 0.5683 0.8010 -0.1881 Baa -0.0031 0.225 0.080 0.075 0.9921 0.1235 0.0215 15 O(17) Bbb -0.0016 0.114 0.041 0.038 0.0282 -0.3868 0.9217 Bcc 0.0047 -0.339 -0.121 -0.113 -0.1222 0.9139 0.3872 Baa -0.0029 0.207 0.074 0.069 0.1101 0.7682 0.6307 16 O(17) Bbb -0.0021 0.154 0.055 0.051 -0.1264 -0.6185 0.7755 Bcc 0.0050 -0.360 -0.129 -0.120 0.9858 -0.1651 0.0290 Baa -0.0013 -0.707 -0.252 -0.236 -0.2337 -0.3099 0.9216 17 H(1) Bbb -0.0012 -0.648 -0.231 -0.216 0.0339 0.9447 0.3262 Bcc 0.0025 1.355 0.484 0.452 0.9717 -0.1075 0.2102 Baa -0.0834 6.034 2.153 2.013 0.9862 0.1575 -0.0513 18 O(17) Bbb -0.0554 4.011 1.431 1.338 -0.1647 0.9652 -0.2032 Bcc 0.1388 -10.045 -3.584 -3.351 0.0175 0.2089 0.9778 Baa -0.0246 1.779 0.635 0.593 0.2495 -0.1225 0.9606 19 O(17) Bbb -0.0199 1.442 0.515 0.481 0.8244 0.5474 -0.1443 Bcc 0.0445 -3.221 -1.149 -1.074 -0.5081 0.8279 0.2376 Baa -0.0035 -1.846 -0.659 -0.616 0.2892 -0.2149 0.9328 20 H(1) Bbb -0.0013 -0.708 -0.252 -0.236 0.5521 0.8335 0.0208 Bcc 0.0048 2.554 0.911 0.852 0.7820 -0.5089 -0.3597 --------------------------------------------------------------------------------- 1\1\GINC-NODE119\FOpt\UwB97XD\Aug-CC-pVTZ\C5H11O4(2)\ROOT\24-Nov-2017\ 0\\# opt freq int=ultrafine wb97xd/aug-cc-pvtz\\Titel\\0,2\H,0.1613142 419,-2.4111866189,-1.0322369744\C,-0.7204318761,-1.7729956835,-1.04226 30001\H,-0.692320408,-1.1727605873,-1.9497025851\H,-1.6070060857,-2.40 38817442,-1.0567006267\C,-0.7280137996,-0.8794264259,0.1825882459\H,-0 .7891735242,-1.4765552366,1.0981086807\C,0.4936480396,0.0399456526,0.2 796411454\H,0.3263737048,0.7637247592,1.0858147536\C,1.7560583065,-0.7 012220455,0.5176594568\H,1.7300969139,-1.7776327552,0.6203782366\C,3.0 544924311,0.0118363241,0.5534827153\H,3.4585274615,0.1559378836,-0.455 0076299\H,3.7983608587,-0.539334846,1.1281719139\H,2.9439600472,1.0102 505424,0.9819131822\O,-1.9314003361,-0.1162376295,0.0607502784\O,-2.15 57172438,0.5788996506,1.2854604478\H,-2.922594547,0.1081612602,1.62703 45831\O,0.6524639579,0.8012163437,-0.9249362944\O,-0.1447980796,1.9786 435546,-0.8475627555\H,-1.038944063,1.6291746016,-0.9574907736\\Versio n=EM64L-G09RevD.01\State=2-A\HF=-497.8363352\S2=0.754888\S2-1=0.\S2A=0 .750018\RMSD=5.950e-09\RMSF=8.748e-06\Dipole=-0.4023031,-1.2365722,0.7 02907\Quadrupole=3.9765086,-2.9016919,-1.0748167,-0.057783,-0.8604266, 0.5024698\PG=C01 [X(C5H11O4)]\\@ THOSE WHO TRY TO PASS CHEMISTRY OFF AS A NEW SCIENCE SHOW HOW LITTLE KNOWLEDGE THEY HAVE OF THE CHARACTER AND LITERATURE OF THE ANCIENTS. -- NICOLAS LEFEVRE "COURS DE CHYMIE" J.-N.LELOUP, PARIS, 1751 Job cpu time: 3 days 21 hours 56 minutes 17.3 seconds. File lengths (MBytes): RWF= 472 Int= 0 D2E= 0 Chk= 39 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 24 09:16:41 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-p213.chk" ----- Titel ----- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. H,0,0.1613142419,-2.4111866189,-1.0322369744 C,0,-0.7204318761,-1.7729956835,-1.0422630001 H,0,-0.692320408,-1.1727605873,-1.9497025851 H,0,-1.6070060857,-2.4038817442,-1.0567006267 C,0,-0.7280137996,-0.8794264259,0.1825882459 H,0,-0.7891735242,-1.4765552366,1.0981086807 C,0,0.4936480396,0.0399456526,0.2796411454 H,0,0.3263737048,0.7637247592,1.0858147536 C,0,1.7560583065,-0.7012220455,0.5176594568 H,0,1.7300969139,-1.7776327552,0.6203782366 C,0,3.0544924311,0.0118363241,0.5534827153 H,0,3.4585274615,0.1559378836,-0.4550076299 H,0,3.7983608587,-0.539334846,1.1281719139 H,0,2.9439600472,1.0102505424,0.9819131822 O,0,-1.9314003361,-0.1162376295,0.0607502784 O,0,-2.1557172438,0.5788996506,1.2854604478 H,0,-2.922594547,0.1081612602,1.6270345831 O,0,0.6524639579,0.8012163437,-0.9249362944 O,0,-0.1447980796,1.9786435546,-0.8475627555 H,0,-1.038944063,1.6291746016,-0.9574907736 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0885 calculate D2E/DX2 analytically ! ! R2 R(2,3) 1.0884 calculate D2E/DX2 analytically ! ! R3 R(2,4) 1.0882 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.5162 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.0948 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.532 calculate D2E/DX2 analytically ! ! R7 R(5,15) 1.4302 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0962 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.4831 calculate D2E/DX2 analytically ! ! R10 R(7,18) 1.4338 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.0816 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.4818 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.0959 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.0897 calculate D2E/DX2 analytically ! ! R15 R(11,14) 1.0921 calculate D2E/DX2 analytically ! ! R16 R(15,16) 1.426 calculate D2E/DX2 analytically ! ! R17 R(16,17) 0.9625 calculate D2E/DX2 analytically ! ! R18 R(18,19) 1.4241 calculate D2E/DX2 analytically ! ! R19 R(19,20) 0.9663 calculate D2E/DX2 analytically ! ! A1 A(1,2,3) 108.0654 calculate D2E/DX2 analytically ! ! A2 A(1,2,4) 108.6729 calculate D2E/DX2 analytically ! ! A3 A(1,2,5) 110.0078 calculate D2E/DX2 analytically ! ! A4 A(3,2,4) 109.2512 calculate D2E/DX2 analytically ! ! A5 A(3,2,5) 110.4055 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 110.3844 calculate D2E/DX2 analytically ! ! A7 A(2,5,6) 110.7574 calculate D2E/DX2 analytically ! ! A8 A(2,5,7) 113.6321 calculate D2E/DX2 analytically ! ! A9 A(2,5,15) 104.4707 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 108.596 calculate D2E/DX2 analytically ! ! A11 A(6,5,15) 108.379 calculate D2E/DX2 analytically ! ! A12 A(7,5,15) 110.8623 calculate D2E/DX2 analytically ! ! A13 A(5,7,8) 108.7305 calculate D2E/DX2 analytically ! ! A14 A(5,7,9) 112.8935 calculate D2E/DX2 analytically ! ! A15 A(5,7,18) 110.7154 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 109.9867 calculate D2E/DX2 analytically ! ! A17 A(8,7,18) 106.5099 calculate D2E/DX2 analytically ! ! A18 A(9,7,18) 107.811 calculate D2E/DX2 analytically ! ! A19 A(7,9,10) 119.4814 calculate D2E/DX2 analytically ! ! A20 A(7,9,11) 120.6147 calculate D2E/DX2 analytically ! ! A21 A(10,9,11) 119.844 calculate D2E/DX2 analytically ! ! A22 A(9,11,12) 111.351 calculate D2E/DX2 analytically ! ! A23 A(9,11,13) 111.5633 calculate D2E/DX2 analytically ! ! A24 A(9,11,14) 111.146 calculate D2E/DX2 analytically ! ! A25 A(12,11,13) 107.4667 calculate D2E/DX2 analytically ! ! A26 A(12,11,14) 106.1477 calculate D2E/DX2 analytically ! ! A27 A(13,11,14) 108.9429 calculate D2E/DX2 analytically ! ! A28 A(5,15,16) 108.6222 calculate D2E/DX2 analytically ! ! A29 A(15,16,17) 101.0528 calculate D2E/DX2 analytically ! ! A30 A(7,18,19) 109.3498 calculate D2E/DX2 analytically ! ! A31 A(18,19,20) 102.2893 calculate D2E/DX2 analytically ! ! D1 D(1,2,5,6) -62.6627 calculate D2E/DX2 analytically ! ! D2 D(1,2,5,7) 59.8908 calculate D2E/DX2 analytically ! ! D3 D(1,2,5,15) -179.1531 calculate D2E/DX2 analytically ! ! D4 D(3,2,5,6) 178.1562 calculate D2E/DX2 analytically ! ! D5 D(3,2,5,7) -59.2903 calculate D2E/DX2 analytically ! ! D6 D(3,2,5,15) 61.6657 calculate D2E/DX2 analytically ! ! D7 D(4,2,5,6) 57.2577 calculate D2E/DX2 analytically ! ! D8 D(4,2,5,7) 179.8112 calculate D2E/DX2 analytically ! ! D9 D(4,2,5,15) -59.2328 calculate D2E/DX2 analytically ! ! D10 D(2,5,7,8) 170.3129 calculate D2E/DX2 analytically ! ! D11 D(2,5,7,9) -67.3456 calculate D2E/DX2 analytically ! ! D12 D(2,5,7,18) 53.6305 calculate D2E/DX2 analytically ! ! D13 D(6,5,7,8) -65.9499 calculate D2E/DX2 analytically ! ! D14 D(6,5,7,9) 56.3915 calculate D2E/DX2 analytically ! ! D15 D(6,5,7,18) 177.3677 calculate D2E/DX2 analytically ! ! D16 D(15,5,7,8) 53.0127 calculate D2E/DX2 analytically ! ! D17 D(15,5,7,9) 175.3541 calculate D2E/DX2 analytically ! ! D18 D(15,5,7,18) -63.6697 calculate D2E/DX2 analytically ! ! D19 D(2,5,15,16) 169.4659 calculate D2E/DX2 analytically ! ! D20 D(6,5,15,16) 51.3381 calculate D2E/DX2 analytically ! ! D21 D(7,5,15,16) -67.7553 calculate D2E/DX2 analytically ! ! D22 D(5,7,9,10) -1.124 calculate D2E/DX2 analytically ! ! D23 D(5,7,9,11) 176.0573 calculate D2E/DX2 analytically ! ! D24 D(8,7,9,10) 120.5108 calculate D2E/DX2 analytically ! ! D25 D(8,7,9,11) -62.308 calculate D2E/DX2 analytically ! ! D26 D(18,7,9,10) -123.7377 calculate D2E/DX2 analytically ! ! D27 D(18,7,9,11) 53.4435 calculate D2E/DX2 analytically ! ! D28 D(5,7,18,19) 85.8397 calculate D2E/DX2 analytically ! ! D29 D(8,7,18,19) -32.2055 calculate D2E/DX2 analytically ! ! D30 D(9,7,18,19) -150.2188 calculate D2E/DX2 analytically ! ! D31 D(7,9,11,12) -83.9129 calculate D2E/DX2 analytically ! ! D32 D(7,9,11,13) 156.0207 calculate D2E/DX2 analytically ! ! D33 D(7,9,11,14) 34.2102 calculate D2E/DX2 analytically ! ! D34 D(10,9,11,12) 93.2582 calculate D2E/DX2 analytically ! ! D35 D(10,9,11,13) -26.8083 calculate D2E/DX2 analytically ! ! D36 D(10,9,11,14) -148.6187 calculate D2E/DX2 analytically ! ! D37 D(5,15,16,17) -109.9917 calculate D2E/DX2 analytically ! ! D38 D(7,18,19,20) -73.0044 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 0.161314 -2.411187 -1.032237 2 6 0 -0.720432 -1.772996 -1.042263 3 1 0 -0.692320 -1.172761 -1.949703 4 1 0 -1.607006 -2.403882 -1.056701 5 6 0 -0.728014 -0.879426 0.182588 6 1 0 -0.789174 -1.476555 1.098109 7 6 0 0.493648 0.039946 0.279641 8 1 0 0.326374 0.763725 1.085815 9 6 0 1.756058 -0.701222 0.517659 10 1 0 1.730097 -1.777633 0.620378 11 6 0 3.054492 0.011836 0.553483 12 1 0 3.458527 0.155938 -0.455008 13 1 0 3.798361 -0.539335 1.128172 14 1 0 2.943960 1.010251 0.981913 15 8 0 -1.931400 -0.116238 0.060750 16 8 0 -2.155717 0.578900 1.285460 17 1 0 -2.922595 0.108161 1.627035 18 8 0 0.652464 0.801216 -0.924936 19 8 0 -0.144798 1.978644 -0.847563 20 1 0 -1.038944 1.629175 -0.957491 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088515 0.000000 3 H 1.761855 1.088356 0.000000 4 H 1.768505 1.088228 1.774757 0.000000 5 C 2.147788 1.516174 2.152669 2.152308 0.000000 6 H 2.513033 2.161896 3.064445 2.484349 1.094752 7 C 2.799914 2.551113 2.801277 3.488674 1.532032 8 H 3.820137 3.472674 3.741935 4.285097 2.151162 9 C 2.805239 3.116899 3.507817 4.085078 2.512895 10 H 2.365081 2.961332 3.583196 3.786956 2.653440 11 C 4.093413 4.470132 4.659164 5.491626 3.903750 12 H 4.218405 4.639974 4.607504 5.707394 4.359545 13 H 4.625938 5.162576 5.480945 6.121127 4.636578 14 H 4.848314 5.027078 5.155817 6.043471 4.206328 15 O 3.292547 2.329792 2.587176 2.566563 1.430189 16 O 4.436324 3.606903 3.959308 3.831943 2.319780 17 H 4.788458 3.938708 4.405443 3.904301 2.806767 18 O 3.251503 2.919790 2.599072 3.923674 2.440674 19 O 4.404364 3.800534 3.383170 4.624751 3.093528 20 H 4.215534 3.418099 2.992570 4.074074 2.773001 6 7 8 9 10 6 H 0.000000 7 C 2.148324 0.000000 8 H 2.502689 1.096245 0.000000 9 C 2.723283 1.483126 2.124351 0.000000 10 H 2.581782 2.224522 2.940335 1.081612 0.000000 11 C 4.157607 2.575598 2.879470 1.481778 2.227262 12 H 4.808344 3.056742 3.543152 2.139908 2.807601 13 H 4.682388 3.460737 3.708700 2.137740 2.463524 14 H 4.487092 2.727399 2.631222 2.134427 3.062101 15 O 2.057002 2.439911 2.631090 3.761426 4.059554 16 O 2.475366 2.884663 2.496957 4.186910 4.592944 17 H 2.709718 3.672987 3.358344 4.876024 5.120265 18 O 3.370352 1.433793 2.037366 2.357186 3.193705 19 O 4.017369 2.331684 2.331519 3.557916 4.447437 20 H 3.732751 2.530807 2.605416 3.926685 4.665147 11 12 13 14 15 11 C 0.000000 12 H 1.095930 0.000000 13 H 1.089678 1.762200 0.000000 14 H 1.092063 1.749106 1.775558 0.000000 15 O 5.011818 5.421384 5.843677 5.087893 0.000000 16 O 5.291846 5.893036 6.060217 5.126881 1.425991 17 H 6.073497 6.712369 6.770477 5.970461 1.867101 18 O 2.928922 2.917398 3.988609 2.988432 2.913701 19 O 4.008331 4.057131 5.078607 3.718225 2.899225 20 H 4.653498 4.759219 5.696661 4.473017 2.209017 16 17 18 19 20 16 O 0.000000 17 H 0.962480 0.000000 18 O 3.580665 4.446788 0.000000 19 O 3.248518 4.163951 1.424060 0.000000 20 H 2.716816 3.541383 1.883464 0.966287 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 -0.168428 2.381834 -1.105995 2 6 0 0.711812 1.741489 -1.107008 3 1 0 0.673319 1.116268 -1.997027 4 1 0 1.599539 2.369590 -1.147875 5 6 0 0.729780 0.882386 0.142153 6 1 0 0.801394 1.504648 1.040008 7 6 0 -0.492802 -0.030978 0.276987 8 1 0 -0.318989 -0.732410 1.101326 9 6 0 -1.751179 0.719573 0.506815 10 1 0 -1.721896 1.798363 0.579207 11 6 0 -3.050704 0.010920 0.575457 12 1 0 -3.465144 -0.160257 -0.424544 13 1 0 -3.787593 0.579684 1.141937 14 1 0 -2.938006 -0.975430 1.030444 15 8 0 1.930255 0.113202 0.029657 16 8 0 2.165368 -0.548073 1.270982 17 1 0 2.936635 -0.069847 1.591630 18 8 0 -0.665317 -0.825139 -0.904246 19 8 0 0.130171 -2.001869 -0.802015 20 1 0 1.023911 -1.657755 -0.930557 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0906586 1.1370334 0.9864183 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 508.6206559104 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 = 508.6091341939 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.79D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-15-p213.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5024 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.836335158 A.U. after 1 cycles NFock= 1 Conv=0.39D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7549, after 0.7500 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 667 NBasis= 667 NAE= 37 NBE= 36 NFC= 0 NFV= 0 NROrb= 667 NOA= 37 NOB= 36 NVA= 630 NVB= 631 **** Warning!!: The largest alpha MO coefficient is 0.82103619D+02 **** Warning!!: The largest beta MO coefficient is 0.89803415D+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= 6.17D+01 1.45D+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 2.65D-01. 60 vectors produced by pass 2 Test12= 7.31D-14 1.59D-09 XBig12= 4.57D-01 1.42D-01. 60 vectors produced by pass 3 Test12= 7.31D-14 1.59D-09 XBig12= 9.04D-03 1.62D-02. 60 vectors produced by pass 4 Test12= 7.31D-14 1.59D-09 XBig12= 1.38D-04 1.10D-03. 60 vectors produced by pass 5 Test12= 7.31D-14 1.59D-09 XBig12= 1.63D-06 9.98D-05. 60 vectors produced by pass 6 Test12= 7.31D-14 1.59D-09 XBig12= 1.96D-08 1.06D-05. 50 vectors produced by pass 7 Test12= 7.31D-14 1.59D-09 XBig12= 1.96D-10 8.31D-07. 5 vectors produced by pass 8 Test12= 7.31D-14 1.59D-09 XBig12= 1.82D-12 7.96D-08. 3 vectors produced by pass 9 Test12= 7.31D-14 1.59D-09 XBig12= 2.72D-14 1.12D-08. 3 vectors produced by pass 10 Test12= 7.31D-14 1.59D-09 XBig12= 5.33D-15 4.83D-09. 3 vectors produced by pass 11 Test12= 7.31D-14 1.59D-09 XBig12= 2.61D-15 3.08D-09. 3 vectors produced by pass 12 Test12= 7.31D-14 1.59D-09 XBig12= 5.50D-15 4.94D-09. 3 vectors produced by pass 13 Test12= 7.31D-14 1.59D-09 XBig12= 4.52D-15 4.34D-09. 3 vectors produced by pass 14 Test12= 7.31D-14 1.59D-09 XBig12= 1.69D-15 2.57D-09. 3 vectors produced by pass 15 Test12= 7.31D-14 1.59D-09 XBig12= 9.94D-15 6.25D-09. 3 vectors produced by pass 16 Test12= 7.31D-14 1.59D-09 XBig12= 3.38D-15 4.46D-09. 3 vectors produced by pass 17 Test12= 7.31D-14 1.59D-09 XBig12= 3.53D-15 5.39D-09. 3 vectors produced by pass 18 Test12= 7.31D-14 1.59D-09 XBig12= 6.68D-15 4.64D-09. 3 vectors produced by pass 19 Test12= 7.31D-14 1.59D-09 XBig12= 1.73D-15 2.85D-09. 3 vectors produced by pass 20 Test12= 7.31D-14 1.59D-09 XBig12= 8.10D-15 5.69D-09. 3 vectors produced by pass 21 Test12= 7.31D-14 1.59D-09 XBig12= 4.26D-15 3.35D-09. 3 vectors produced by pass 22 Test12= 7.31D-14 1.59D-09 XBig12= 8.71D-15 7.29D-09. 1 vectors produced by pass 23 Test12= 7.31D-14 1.59D-09 XBig12= 1.09D-15 2.24D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 518 with 63 vectors. Isotropic polarizability for W= 0.000000 84.36 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 -- -19.32982 -19.32400 -19.30491 -19.29425 -10.35345 Alpha occ. eigenvalues -- -10.34218 -10.30611 -10.28644 -10.28142 -1.25242 Alpha occ. eigenvalues -- -1.22422 -1.03780 -1.00721 -0.88994 -0.85632 Alpha occ. eigenvalues -- -0.79292 -0.71521 -0.67879 -0.64479 -0.62292 Alpha occ. eigenvalues -- -0.59623 -0.57633 -0.55124 -0.53225 -0.52860 Alpha occ. eigenvalues -- -0.49998 -0.49767 -0.48801 -0.47380 -0.45948 Alpha occ. eigenvalues -- -0.45217 -0.43430 -0.41303 -0.39192 -0.36624 Alpha occ. eigenvalues -- -0.34711 -0.28540 Alpha virt. eigenvalues -- 0.02455 0.03239 0.03603 0.04171 0.05369 Alpha virt. eigenvalues -- 0.05545 0.05677 0.06114 0.06659 0.07829 Alpha virt. eigenvalues -- 0.07964 0.09187 0.09762 0.10955 0.11266 Alpha virt. eigenvalues -- 0.11592 0.12006 0.12404 0.12494 0.12586 Alpha virt. eigenvalues -- 0.13258 0.13897 0.14345 0.15138 0.15404 Alpha virt. eigenvalues -- 0.15464 0.15848 0.16187 0.16574 0.17299 Alpha virt. eigenvalues -- 0.18143 0.19083 0.20142 0.20590 0.21121 Alpha virt. eigenvalues -- 0.21678 0.22078 0.22261 0.22635 0.22859 Alpha virt. eigenvalues -- 0.23720 0.24378 0.24513 0.24941 0.25181 Alpha virt. eigenvalues -- 0.25515 0.26208 0.26725 0.26938 0.27542 Alpha virt. eigenvalues -- 0.28188 0.29461 0.29917 0.30643 0.31363 Alpha virt. eigenvalues -- 0.31891 0.32128 0.32572 0.32816 0.32845 Alpha virt. eigenvalues -- 0.33158 0.33875 0.34562 0.35665 0.36176 Alpha virt. eigenvalues -- 0.36887 0.37136 0.37182 0.37584 0.38323 Alpha virt. eigenvalues -- 0.38832 0.39134 0.39702 0.40210 0.40365 Alpha virt. eigenvalues -- 0.40839 0.41897 0.42066 0.42348 0.42627 Alpha virt. eigenvalues -- 0.43203 0.43411 0.44207 0.44356 0.44979 Alpha virt. eigenvalues -- 0.45217 0.46251 0.46640 0.47125 0.47544 Alpha virt. eigenvalues -- 0.47681 0.48228 0.48646 0.48907 0.49304 Alpha virt. eigenvalues -- 0.50055 0.50722 0.51201 0.52227 0.52766 Alpha virt. eigenvalues -- 0.53089 0.53809 0.54060 0.54821 0.55053 Alpha virt. eigenvalues -- 0.55299 0.55776 0.56318 0.56535 0.57552 Alpha virt. eigenvalues -- 0.58463 0.59054 0.59951 0.60387 0.61458 Alpha virt. eigenvalues -- 0.61781 0.62521 0.63097 0.64115 0.65226 Alpha virt. eigenvalues -- 0.66628 0.67124 0.67996 0.68171 0.68736 Alpha virt. eigenvalues -- 0.69032 0.71500 0.71755 0.73829 0.74339 Alpha virt. eigenvalues -- 0.74852 0.75334 0.76235 0.76578 0.76719 Alpha virt. eigenvalues -- 0.77557 0.77782 0.78415 0.79007 0.79369 Alpha virt. eigenvalues -- 0.80072 0.80481 0.81255 0.81864 0.82009 Alpha virt. eigenvalues -- 0.83895 0.84008 0.85004 0.86030 0.86382 Alpha virt. eigenvalues -- 0.87011 0.87261 0.87772 0.88648 0.89106 Alpha virt. eigenvalues -- 0.90729 0.91349 0.91603 0.91969 0.92061 Alpha virt. eigenvalues -- 0.92920 0.93407 0.94079 0.94762 0.95225 Alpha virt. eigenvalues -- 0.95539 0.96289 0.96724 0.97127 0.98006 Alpha virt. eigenvalues -- 0.98162 0.99240 1.00087 1.00944 1.01068 Alpha virt. eigenvalues -- 1.01864 1.02419 1.03185 1.04139 1.04690 Alpha virt. eigenvalues -- 1.05429 1.05767 1.06616 1.06983 1.07286 Alpha virt. eigenvalues -- 1.07952 1.08871 1.09431 1.09729 1.11158 Alpha virt. eigenvalues -- 1.11723 1.12271 1.12564 1.13555 1.13878 Alpha virt. eigenvalues -- 1.15022 1.15675 1.16037 1.16209 1.17705 Alpha virt. eigenvalues -- 1.17883 1.18464 1.19927 1.20254 1.20801 Alpha virt. eigenvalues -- 1.22281 1.23909 1.24006 1.24708 1.25341 Alpha virt. eigenvalues -- 1.25827 1.26925 1.28308 1.28534 1.28870 Alpha virt. eigenvalues -- 1.29967 1.30694 1.31174 1.32408 1.32686 Alpha virt. eigenvalues -- 1.33715 1.34680 1.35629 1.35727 1.37081 Alpha virt. eigenvalues -- 1.37684 1.39063 1.40660 1.41263 1.42051 Alpha virt. eigenvalues -- 1.42685 1.42810 1.43787 1.44297 1.45238 Alpha virt. eigenvalues -- 1.45667 1.46568 1.48077 1.48328 1.48487 Alpha virt. eigenvalues -- 1.49721 1.50618 1.51058 1.52082 1.53199 Alpha virt. eigenvalues -- 1.53967 1.54478 1.55282 1.55971 1.56684 Alpha virt. eigenvalues -- 1.57195 1.57385 1.59122 1.59423 1.59715 Alpha virt. eigenvalues -- 1.60449 1.61491 1.62873 1.63074 1.63260 Alpha virt. eigenvalues -- 1.64241 1.65433 1.65912 1.66906 1.67605 Alpha virt. eigenvalues -- 1.68938 1.69315 1.69622 1.70573 1.72237 Alpha virt. eigenvalues -- 1.73739 1.74198 1.74539 1.74936 1.76102 Alpha virt. eigenvalues -- 1.77145 1.77373 1.79358 1.79670 1.80678 Alpha virt. eigenvalues -- 1.81157 1.81887 1.82900 1.82969 1.85016 Alpha virt. eigenvalues -- 1.85624 1.86578 1.87519 1.88054 1.88794 Alpha virt. eigenvalues -- 1.89324 1.90951 1.91897 1.92407 1.95272 Alpha virt. eigenvalues -- 1.95532 1.96617 1.98167 1.98864 1.99574 Alpha virt. eigenvalues -- 2.00144 2.01272 2.02655 2.04331 2.05192 Alpha virt. eigenvalues -- 2.05412 2.06731 2.08332 2.08697 2.10358 Alpha virt. eigenvalues -- 2.10724 2.11497 2.12242 2.14278 2.15134 Alpha virt. eigenvalues -- 2.15993 2.16231 2.17147 2.18406 2.18895 Alpha virt. eigenvalues -- 2.20354 2.20712 2.22696 2.23156 2.24304 Alpha virt. eigenvalues -- 2.25494 2.26970 2.27938 2.29872 2.30298 Alpha virt. eigenvalues -- 2.31841 2.32760 2.34230 2.36480 2.38671 Alpha virt. eigenvalues -- 2.40915 2.41460 2.42377 2.43338 2.43926 Alpha virt. eigenvalues -- 2.44773 2.45822 2.48095 2.50833 2.51988 Alpha virt. eigenvalues -- 2.52777 2.56081 2.58393 2.58835 2.60766 Alpha virt. eigenvalues -- 2.61236 2.62468 2.63995 2.65136 2.68022 Alpha virt. eigenvalues -- 2.69229 2.70355 2.72547 2.73459 2.75215 Alpha virt. eigenvalues -- 2.76221 2.78574 2.81579 2.83088 2.83678 Alpha virt. eigenvalues -- 2.84077 2.85148 2.88661 2.89353 2.90940 Alpha virt. eigenvalues -- 2.94965 2.95397 2.98394 2.98816 3.01493 Alpha virt. eigenvalues -- 3.02413 3.05371 3.06027 3.07134 3.09894 Alpha virt. eigenvalues -- 3.11394 3.15876 3.17646 3.17898 3.18856 Alpha virt. eigenvalues -- 3.19791 3.21731 3.22982 3.24140 3.24988 Alpha virt. eigenvalues -- 3.26312 3.27730 3.29003 3.30810 3.31936 Alpha virt. eigenvalues -- 3.34000 3.35705 3.37855 3.39035 3.40126 Alpha virt. eigenvalues -- 3.41217 3.42717 3.44526 3.46834 3.47336 Alpha virt. eigenvalues -- 3.48349 3.50009 3.50765 3.51717 3.52777 Alpha virt. eigenvalues -- 3.54014 3.54982 3.56882 3.58147 3.59764 Alpha virt. eigenvalues -- 3.60601 3.63548 3.64733 3.65393 3.67076 Alpha virt. eigenvalues -- 3.68354 3.69657 3.70107 3.71650 3.72919 Alpha virt. eigenvalues -- 3.74351 3.74978 3.76055 3.76657 3.76757 Alpha virt. eigenvalues -- 3.78719 3.80489 3.81316 3.82692 3.84562 Alpha virt. eigenvalues -- 3.86850 3.88163 3.89065 3.91272 3.93584 Alpha virt. eigenvalues -- 3.95196 3.96063 3.96355 3.98014 3.99235 Alpha virt. eigenvalues -- 4.00759 4.01980 4.03364 4.04674 4.05639 Alpha virt. eigenvalues -- 4.06643 4.08039 4.08927 4.10639 4.12037 Alpha virt. eigenvalues -- 4.13837 4.15111 4.16275 4.16768 4.17900 Alpha virt. eigenvalues -- 4.19938 4.20763 4.21342 4.22211 4.23613 Alpha virt. eigenvalues -- 4.25628 4.28643 4.29295 4.30653 4.31205 Alpha virt. eigenvalues -- 4.33578 4.35482 4.36006 4.38427 4.40720 Alpha virt. eigenvalues -- 4.42966 4.44859 4.45597 4.46945 4.47144 Alpha virt. eigenvalues -- 4.48860 4.50349 4.52072 4.52136 4.53721 Alpha virt. eigenvalues -- 4.54564 4.56068 4.57509 4.58038 4.61576 Alpha virt. eigenvalues -- 4.62766 4.63811 4.63982 4.66391 4.66697 Alpha virt. eigenvalues -- 4.68196 4.71155 4.73438 4.74169 4.75618 Alpha virt. eigenvalues -- 4.76094 4.79044 4.79315 4.84044 4.84291 Alpha virt. eigenvalues -- 4.86372 4.88474 4.91361 4.92829 4.94223 Alpha virt. eigenvalues -- 4.95267 4.96250 4.98690 4.99895 5.00439 Alpha virt. eigenvalues -- 5.02884 5.03115 5.05312 5.07127 5.09476 Alpha virt. eigenvalues -- 5.11122 5.11808 5.13778 5.15215 5.17067 Alpha virt. eigenvalues -- 5.19271 5.19858 5.21886 5.23533 5.23988 Alpha virt. eigenvalues -- 5.24306 5.26194 5.27723 5.28661 5.30141 Alpha virt. eigenvalues -- 5.30972 5.34275 5.34804 5.38710 5.41638 Alpha virt. eigenvalues -- 5.43606 5.46969 5.48007 5.51515 5.53367 Alpha virt. eigenvalues -- 5.56927 5.63079 5.63413 5.65757 5.69548 Alpha virt. eigenvalues -- 5.73294 5.75220 5.79942 5.81927 5.85772 Alpha virt. eigenvalues -- 5.88214 5.94740 5.95516 5.96262 5.97659 Alpha virt. eigenvalues -- 5.99939 6.01144 6.02591 6.10094 6.14128 Alpha virt. eigenvalues -- 6.16162 6.27414 6.29895 6.32771 6.36269 Alpha virt. eigenvalues -- 6.40474 6.42576 6.45963 6.48651 6.49351 Alpha virt. eigenvalues -- 6.50106 6.52962 6.55242 6.56212 6.57283 Alpha virt. eigenvalues -- 6.60712 6.64424 6.64620 6.73434 6.76149 Alpha virt. eigenvalues -- 6.77526 6.77889 6.79520 6.83302 6.88352 Alpha virt. eigenvalues -- 6.90597 6.93946 6.96708 6.97716 7.00660 Alpha virt. eigenvalues -- 7.01671 7.01773 7.04616 7.07476 7.08775 Alpha virt. eigenvalues -- 7.09340 7.11308 7.15839 7.19245 7.21182 Alpha virt. eigenvalues -- 7.27171 7.29899 7.35986 7.41435 7.46112 Alpha virt. eigenvalues -- 7.50312 7.60471 7.69172 7.71999 7.76281 Alpha virt. eigenvalues -- 7.82023 7.85908 8.20280 8.21915 8.35064 Alpha virt. eigenvalues -- 8.37505 15.07836 15.24837 15.51967 15.67676 Alpha virt. eigenvalues -- 16.48442 17.12255 17.88457 18.28708 19.45967 Beta occ. eigenvalues -- -19.32983 -19.32397 -19.30382 -19.29408 -10.35335 Beta occ. eigenvalues -- -10.34299 -10.29515 -10.28639 -10.28211 -1.25234 Beta occ. eigenvalues -- -1.22255 -1.03741 -1.00420 -0.87703 -0.84951 Beta occ. eigenvalues -- -0.79074 -0.70846 -0.66517 -0.64380 -0.61841 Beta occ. eigenvalues -- -0.59315 -0.57441 -0.54718 -0.52940 -0.52484 Beta occ. eigenvalues -- -0.49406 -0.48873 -0.48515 -0.46859 -0.45789 Beta occ. eigenvalues -- -0.45026 -0.42942 -0.41197 -0.39159 -0.36518 Beta occ. eigenvalues -- -0.34388 Beta virt. eigenvalues -- 0.00196 0.02570 0.03449 0.03812 0.04414 Beta virt. eigenvalues -- 0.05587 0.05769 0.05957 0.06296 0.06780 Beta virt. eigenvalues -- 0.08063 0.08153 0.09237 0.09888 0.11076 Beta virt. eigenvalues -- 0.11483 0.11903 0.12270 0.12534 0.12641 Beta virt. eigenvalues -- 0.13063 0.13475 0.14039 0.14595 0.15220 Beta virt. eigenvalues -- 0.15528 0.15571 0.15955 0.16656 0.16721 Beta virt. eigenvalues -- 0.17583 0.18317 0.19207 0.20243 0.20807 Beta virt. eigenvalues -- 0.21237 0.21874 0.22308 0.22441 0.22720 Beta virt. eigenvalues -- 0.23053 0.23834 0.24669 0.24771 0.25068 Beta virt. eigenvalues -- 0.25369 0.25640 0.26436 0.26854 0.27095 Beta virt. eigenvalues -- 0.27691 0.28320 0.29570 0.30244 0.30841 Beta virt. eigenvalues -- 0.31515 0.31943 0.32391 0.32684 0.32901 Beta virt. eigenvalues -- 0.32944 0.33330 0.33967 0.34786 0.36067 Beta virt. eigenvalues -- 0.36357 0.37056 0.37260 0.37339 0.37831 Beta virt. eigenvalues -- 0.38447 0.38954 0.39220 0.39801 0.40300 Beta virt. eigenvalues -- 0.40671 0.40954 0.42041 0.42121 0.42462 Beta virt. eigenvalues -- 0.42747 0.43492 0.43601 0.44303 0.44490 Beta virt. eigenvalues -- 0.45193 0.45388 0.46346 0.46791 0.47360 Beta virt. eigenvalues -- 0.47719 0.47843 0.48316 0.48750 0.48986 Beta virt. eigenvalues -- 0.49489 0.50202 0.50844 0.51328 0.52341 Beta virt. eigenvalues -- 0.52858 0.53104 0.53835 0.54099 0.54914 Beta virt. eigenvalues -- 0.55021 0.55629 0.55942 0.56463 0.56635 Beta virt. eigenvalues -- 0.57601 0.58510 0.59146 0.60014 0.60390 Beta virt. eigenvalues -- 0.61559 0.61899 0.62561 0.63150 0.64127 Beta virt. eigenvalues -- 0.65342 0.66892 0.67322 0.67950 0.68274 Beta virt. eigenvalues -- 0.68981 0.69102 0.71561 0.71824 0.73895 Beta virt. eigenvalues -- 0.74339 0.74886 0.75369 0.76432 0.76622 Beta virt. eigenvalues -- 0.76715 0.77612 0.77751 0.78482 0.78951 Beta virt. eigenvalues -- 0.79432 0.80157 0.80614 0.81458 0.81878 Beta virt. eigenvalues -- 0.82077 0.83909 0.84079 0.85084 0.86074 Beta virt. eigenvalues -- 0.86495 0.86998 0.87345 0.87855 0.88702 Beta virt. eigenvalues -- 0.89230 0.90724 0.91460 0.91735 0.91986 Beta virt. eigenvalues -- 0.92216 0.93098 0.93422 0.94105 0.94897 Beta virt. eigenvalues -- 0.95257 0.95659 0.96455 0.96907 0.97285 Beta virt. eigenvalues -- 0.98036 0.98242 0.99416 1.00155 1.00955 Beta virt. eigenvalues -- 1.01121 1.01841 1.02452 1.03241 1.04108 Beta virt. eigenvalues -- 1.04713 1.05449 1.05817 1.06683 1.06942 Beta virt. eigenvalues -- 1.07334 1.08034 1.09079 1.09467 1.09784 Beta virt. eigenvalues -- 1.11237 1.11760 1.12312 1.12587 1.13563 Beta virt. eigenvalues -- 1.13927 1.15027 1.15652 1.16085 1.16294 Beta virt. eigenvalues -- 1.17745 1.17877 1.18597 1.19983 1.20327 Beta virt. eigenvalues -- 1.20776 1.22359 1.24024 1.24045 1.24688 Beta virt. eigenvalues -- 1.25330 1.25802 1.27064 1.28317 1.28596 Beta virt. eigenvalues -- 1.28908 1.29991 1.30547 1.31152 1.32367 Beta virt. eigenvalues -- 1.32697 1.33716 1.34781 1.35673 1.35804 Beta virt. eigenvalues -- 1.37176 1.37749 1.39066 1.40740 1.41292 Beta virt. eigenvalues -- 1.42198 1.42716 1.42964 1.43854 1.44387 Beta virt. eigenvalues -- 1.45233 1.45691 1.46746 1.48234 1.48445 Beta virt. eigenvalues -- 1.48591 1.49948 1.50711 1.51082 1.52186 Beta virt. eigenvalues -- 1.53320 1.54038 1.54659 1.55323 1.56084 Beta virt. eigenvalues -- 1.56788 1.57258 1.57514 1.59226 1.59501 Beta virt. eigenvalues -- 1.59887 1.60529 1.61595 1.62928 1.63257 Beta virt. eigenvalues -- 1.63575 1.64300 1.65497 1.65957 1.66978 Beta virt. eigenvalues -- 1.67729 1.69079 1.69348 1.69955 1.70913 Beta virt. eigenvalues -- 1.72300 1.73747 1.74369 1.74656 1.74961 Beta virt. eigenvalues -- 1.76190 1.77190 1.77439 1.79617 1.79941 Beta virt. eigenvalues -- 1.80981 1.81232 1.82016 1.82984 1.83193 Beta virt. eigenvalues -- 1.85057 1.85729 1.86695 1.87698 1.88278 Beta virt. eigenvalues -- 1.88890 1.89370 1.91174 1.92259 1.92748 Beta virt. eigenvalues -- 1.95346 1.95686 1.96928 1.98444 1.99114 Beta virt. eigenvalues -- 1.99855 2.00299 2.01483 2.02891 2.04479 Beta virt. eigenvalues -- 2.05486 2.05581 2.06976 2.08454 2.08807 Beta virt. eigenvalues -- 2.10482 2.11054 2.11650 2.12349 2.14318 Beta virt. eigenvalues -- 2.15223 2.16051 2.16452 2.17327 2.18700 Beta virt. eigenvalues -- 2.18946 2.20510 2.20949 2.22787 2.23279 Beta virt. eigenvalues -- 2.24430 2.25571 2.27188 2.28173 2.29987 Beta virt. eigenvalues -- 2.30345 2.32055 2.32912 2.34338 2.36489 Beta virt. eigenvalues -- 2.38762 2.41051 2.41627 2.42457 2.43511 Beta virt. eigenvalues -- 2.44233 2.44838 2.46027 2.48149 2.51031 Beta virt. eigenvalues -- 2.52007 2.52926 2.56123 2.58504 2.59078 Beta virt. eigenvalues -- 2.60887 2.61299 2.62619 2.64163 2.65364 Beta virt. eigenvalues -- 2.68372 2.69434 2.70480 2.72621 2.73696 Beta virt. eigenvalues -- 2.75277 2.76371 2.78660 2.81782 2.83238 Beta virt. eigenvalues -- 2.83924 2.84470 2.85489 2.88761 2.89580 Beta virt. eigenvalues -- 2.91132 2.95125 2.95729 2.98609 2.98965 Beta virt. eigenvalues -- 3.01731 3.02763 3.05499 3.06545 3.07397 Beta virt. eigenvalues -- 3.10194 3.11741 3.16940 3.17892 3.18700 Beta virt. eigenvalues -- 3.19935 3.20119 3.22084 3.23153 3.24309 Beta virt. eigenvalues -- 3.25456 3.26578 3.28194 3.29517 3.31251 Beta virt. eigenvalues -- 3.32181 3.34240 3.36441 3.38320 3.39687 Beta virt. eigenvalues -- 3.40675 3.41643 3.43033 3.44696 3.47350 Beta virt. eigenvalues -- 3.47999 3.48654 3.50363 3.51307 3.52418 Beta virt. eigenvalues -- 3.53287 3.54307 3.55354 3.58081 3.58478 Beta virt. eigenvalues -- 3.59971 3.61178 3.63750 3.65126 3.65481 Beta virt. eigenvalues -- 3.67561 3.68726 3.70033 3.70399 3.72665 Beta virt. eigenvalues -- 3.73344 3.74967 3.75717 3.76450 3.76878 Beta virt. eigenvalues -- 3.77578 3.79258 3.81174 3.81770 3.83518 Beta virt. eigenvalues -- 3.84925 3.87411 3.88719 3.89387 3.91436 Beta virt. eigenvalues -- 3.94013 3.95707 3.96361 3.96573 3.98343 Beta virt. eigenvalues -- 3.99390 4.01293 4.02236 4.03666 4.04810 Beta virt. eigenvalues -- 4.05870 4.07006 4.08415 4.09596 4.10815 Beta virt. eigenvalues -- 4.12310 4.14059 4.15573 4.16581 4.17249 Beta virt. eigenvalues -- 4.18355 4.20540 4.20926 4.21622 4.22535 Beta virt. eigenvalues -- 4.24135 4.25868 4.29139 4.29775 4.30929 Beta virt. eigenvalues -- 4.31428 4.33784 4.35849 4.36304 4.39127 Beta virt. eigenvalues -- 4.40869 4.43146 4.45207 4.45855 4.47361 Beta virt. eigenvalues -- 4.47412 4.49008 4.50638 4.52250 4.52694 Beta virt. eigenvalues -- 4.53899 4.55007 4.56366 4.57804 4.58239 Beta virt. eigenvalues -- 4.61769 4.63050 4.63977 4.64250 4.66657 Beta virt. eigenvalues -- 4.67046 4.68463 4.71316 4.73668 4.74352 Beta virt. eigenvalues -- 4.76098 4.76312 4.79196 4.79568 4.84216 Beta virt. eigenvalues -- 4.84577 4.86519 4.88691 4.91807 4.93245 Beta virt. eigenvalues -- 4.94348 4.95640 4.96421 4.99095 5.00113 Beta virt. eigenvalues -- 5.00894 5.02979 5.03317 5.05474 5.07622 Beta virt. eigenvalues -- 5.10040 5.11473 5.11921 5.13921 5.15418 Beta virt. eigenvalues -- 5.17285 5.19465 5.20054 5.22121 5.23816 Beta virt. eigenvalues -- 5.24203 5.24528 5.26421 5.27966 5.28819 Beta virt. eigenvalues -- 5.30465 5.31099 5.34434 5.35200 5.38920 Beta virt. eigenvalues -- 5.41933 5.43755 5.47255 5.48299 5.51678 Beta virt. eigenvalues -- 5.53516 5.57303 5.63255 5.63556 5.65976 Beta virt. eigenvalues -- 5.69691 5.73436 5.75428 5.80333 5.82467 Beta virt. eigenvalues -- 5.86049 5.88370 5.94955 5.95613 5.96446 Beta virt. eigenvalues -- 5.98001 6.00107 6.01501 6.02754 6.10185 Beta virt. eigenvalues -- 6.14143 6.16262 6.27438 6.30056 6.32806 Beta virt. eigenvalues -- 6.36534 6.40552 6.42615 6.46064 6.48697 Beta virt. eigenvalues -- 6.49475 6.50273 6.53132 6.55277 6.56305 Beta virt. eigenvalues -- 6.57335 6.60748 6.64449 6.64714 6.73472 Beta virt. eigenvalues -- 6.76250 6.77613 6.77904 6.79576 6.83405 Beta virt. eigenvalues -- 6.88367 6.90603 6.93999 6.96773 6.97763 Beta virt. eigenvalues -- 7.00706 7.01692 7.01794 7.04709 7.07535 Beta virt. eigenvalues -- 7.08833 7.09396 7.11459 7.15895 7.19342 Beta virt. eigenvalues -- 7.21221 7.27194 7.29955 7.36006 7.41567 Beta virt. eigenvalues -- 7.46348 7.50336 7.60483 7.69266 7.72013 Beta virt. eigenvalues -- 7.76413 7.82078 7.86028 8.20358 8.21947 Beta virt. eigenvalues -- 8.35084 8.37582 15.08031 15.24958 15.51979 Beta virt. eigenvalues -- 15.67782 16.49836 17.12305 17.88475 18.28777 Beta virt. eigenvalues -- 19.46263 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.379472 0.350733 0.000766 -0.032327 -0.010227 0.006359 2 C 0.350733 6.141190 0.393371 0.442111 -0.167320 -0.096084 3 H 0.000766 0.393371 0.388350 0.002274 0.003062 -0.005293 4 H -0.032327 0.442111 0.002274 0.419793 -0.025149 -0.027560 5 C -0.010227 -0.167320 0.003062 -0.025149 5.704712 0.306152 6 H 0.006359 -0.096084 -0.005293 -0.027560 0.306152 0.582393 7 C -0.006750 0.004005 -0.038887 -0.014881 -0.049322 -0.024599 8 H 0.010991 0.026210 0.004346 -0.004269 -0.052526 -0.014380 9 C -0.013449 -0.039095 -0.022286 0.008393 0.003190 -0.017900 10 H 0.016604 -0.030380 -0.000970 -0.003814 -0.005418 -0.022425 11 C -0.000194 -0.011619 0.001090 -0.002062 -0.034780 0.005624 12 H -0.000153 -0.000704 0.000166 -0.000186 0.002480 0.000468 13 H -0.000973 0.000884 0.000111 0.000247 0.003917 -0.000161 14 H 0.000272 0.000302 0.000049 -0.000018 -0.002752 0.000977 15 O -0.007424 0.015854 -0.000545 0.021386 -0.031865 -0.156684 16 O -0.000512 0.000537 -0.002300 0.000336 -0.128967 0.007383 17 H 0.000536 -0.006708 -0.000392 -0.001174 -0.001635 0.022867 18 O 0.006634 0.014182 0.014467 0.000011 0.043988 0.002339 19 O 0.000445 -0.010091 -0.000437 -0.000798 -0.021175 -0.003679 20 H -0.000959 0.013143 0.000644 0.002250 -0.042854 -0.000606 7 8 9 10 11 12 1 H -0.006750 0.010991 -0.013449 0.016604 -0.000194 -0.000153 2 C 0.004005 0.026210 -0.039095 -0.030380 -0.011619 -0.000704 3 H -0.038887 0.004346 -0.022286 -0.000970 0.001090 0.000166 4 H -0.014881 -0.004269 0.008393 -0.003814 -0.002062 -0.000186 5 C -0.049322 -0.052526 0.003190 -0.005418 -0.034780 0.002480 6 H -0.024599 -0.014380 -0.017900 -0.022425 0.005624 0.000468 7 C 5.903369 0.415472 -0.903693 -0.035609 0.037816 0.008325 8 H 0.415472 0.873132 -0.513577 0.014444 0.011382 -0.005268 9 C -0.903693 -0.513577 8.308808 0.072691 -0.159380 -0.019046 10 H -0.035609 0.014444 0.072691 0.739596 -0.078499 -0.010533 11 C 0.037816 0.011382 -0.159380 -0.078499 6.041678 0.392197 12 H 0.008325 -0.005268 -0.019046 -0.010533 0.392197 0.338812 13 H -0.036729 -0.006263 0.043240 -0.031812 0.388875 0.004462 14 H -0.016900 -0.012384 0.013827 -0.001958 0.388936 0.010802 15 O -0.019184 0.024723 0.017914 0.010030 0.002784 -0.000176 16 O 0.082369 -0.061333 -0.005785 -0.002946 -0.002727 -0.000217 17 H 0.011219 0.005872 -0.002975 -0.000885 0.000405 0.000089 18 O -0.038499 -0.135103 -0.000480 0.000478 -0.002933 0.006557 19 O -0.070143 0.004603 0.003144 0.002160 0.006910 -0.001810 20 H 0.000053 -0.018067 0.020912 -0.000192 -0.004041 -0.000353 13 14 15 16 17 18 1 H -0.000973 0.000272 -0.007424 -0.000512 0.000536 0.006634 2 C 0.000884 0.000302 0.015854 0.000537 -0.006708 0.014182 3 H 0.000111 0.000049 -0.000545 -0.002300 -0.000392 0.014467 4 H 0.000247 -0.000018 0.021386 0.000336 -0.001174 0.000011 5 C 0.003917 -0.002752 -0.031865 -0.128967 -0.001635 0.043988 6 H -0.000161 0.000977 -0.156684 0.007383 0.022867 0.002339 7 C -0.036729 -0.016900 -0.019184 0.082369 0.011219 -0.038499 8 H -0.006263 -0.012384 0.024723 -0.061333 0.005872 -0.135103 9 C 0.043240 0.013827 0.017914 -0.005785 -0.002975 -0.000480 10 H -0.031812 -0.001958 0.010030 -0.002946 -0.000885 0.000478 11 C 0.388875 0.388936 0.002784 -0.002727 0.000405 -0.002933 12 H 0.004462 0.010802 -0.000176 -0.000217 0.000089 0.006557 13 H 0.381173 -0.008406 -0.000751 0.000390 0.000072 0.002523 14 H -0.008406 0.354233 -0.000253 -0.000246 -0.000189 0.008054 15 O -0.000751 -0.000253 8.805807 -0.165858 -0.001948 -0.013074 16 O 0.000390 -0.000246 -0.165858 8.375010 0.174713 -0.005106 17 H 0.000072 -0.000189 -0.001948 0.174713 0.658315 0.000589 18 O 0.002523 0.008054 -0.013074 -0.005106 0.000589 8.778889 19 O -0.000945 0.000813 0.002119 0.006872 -0.001800 -0.253009 20 H 0.000030 -0.000716 0.005407 0.008023 -0.001366 0.035323 19 20 1 H 0.000445 -0.000959 2 C -0.010091 0.013143 3 H -0.000437 0.000644 4 H -0.000798 0.002250 5 C -0.021175 -0.042854 6 H -0.003679 -0.000606 7 C -0.070143 0.000053 8 H 0.004603 -0.018067 9 C 0.003144 0.020912 10 H 0.002160 -0.000192 11 C 0.006910 -0.004041 12 H -0.001810 -0.000353 13 H -0.000945 0.000030 14 H 0.000813 -0.000716 15 O 0.002119 0.005407 16 O 0.006872 0.008023 17 H -0.001800 -0.001366 18 O -0.253009 0.035323 19 O 8.569885 0.178853 20 H 0.178853 0.579889 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H -0.001252 0.001391 -0.000163 0.000713 0.001481 -0.000802 2 C 0.001391 0.026067 0.002575 -0.003117 0.000458 -0.002450 3 H -0.000163 0.002575 -0.002590 0.001255 0.000309 -0.001047 4 H 0.000713 -0.003117 0.001255 -0.001519 -0.000412 0.001011 5 C 0.001481 0.000458 0.000309 -0.000412 0.037635 -0.000132 6 H -0.000802 -0.002450 -0.001047 0.001011 -0.000132 -0.006121 7 C -0.006112 -0.015654 -0.005750 0.002048 -0.028783 0.001946 8 H -0.000840 -0.003987 -0.000777 0.000204 -0.016571 -0.001682 9 C 0.004683 -0.005089 0.001840 0.000138 0.014411 0.008083 10 H -0.002196 -0.004413 -0.000894 -0.000047 -0.000432 0.000912 11 C 0.000228 -0.000078 -0.000313 0.000015 -0.001326 -0.000614 12 H 0.000403 0.000241 -0.000019 -0.000007 -0.000009 -0.000152 13 H -0.000097 -0.000108 -0.000008 0.000003 -0.000282 0.000032 14 H 0.000121 0.000159 0.000050 -0.000023 0.000785 -0.000078 15 O -0.000388 -0.000762 0.000276 0.000116 -0.000285 0.001142 16 O 0.000121 0.000172 0.000129 -0.000119 0.000915 0.000334 17 H 0.000042 0.000313 0.000041 -0.000011 0.000047 -0.000182 18 O 0.000286 0.004546 -0.000536 0.000350 0.014934 -0.000048 19 O 0.000025 -0.001674 0.000062 -0.000113 -0.002652 0.000004 20 H 0.000032 -0.000005 0.000203 -0.000074 0.001164 0.000008 7 8 9 10 11 12 1 H -0.006112 -0.000840 0.004683 -0.002196 0.000228 0.000403 2 C -0.015654 -0.003987 -0.005089 -0.004413 -0.000078 0.000241 3 H -0.005750 -0.000777 0.001840 -0.000894 -0.000313 -0.000019 4 H 0.002048 0.000204 0.000138 -0.000047 0.000015 -0.000007 5 C -0.028783 -0.016571 0.014411 -0.000432 -0.001326 -0.000009 6 H 0.001946 -0.001682 0.008083 0.000912 -0.000614 -0.000152 7 C 0.037779 0.068782 -0.095381 0.035930 0.000094 0.000514 8 H 0.068782 0.083144 -0.067638 0.004626 0.001697 0.000041 9 C -0.095381 -0.067638 1.345662 -0.058359 -0.076965 -0.018060 10 H 0.035930 0.004626 -0.058359 -0.073844 -0.001683 -0.000339 11 C 0.000094 0.001697 -0.076965 -0.001683 -0.023253 0.021003 12 H 0.000514 0.000041 -0.018060 -0.000339 0.021003 0.036405 13 H 0.000895 -0.000718 0.007550 0.000193 0.002930 -0.002562 14 H -0.002923 0.000401 -0.009437 -0.001673 0.010530 0.001576 15 O 0.002719 0.000415 -0.001043 -0.000341 0.000288 0.000006 16 O -0.001947 -0.003706 0.001545 -0.000094 -0.000100 0.000005 17 H -0.000921 -0.000321 0.000693 -0.000046 -0.000059 0.000002 18 O -0.043197 -0.028542 0.010717 -0.002807 0.003134 0.000056 19 O 0.011438 0.006072 -0.005132 0.000841 0.000612 -0.000262 20 H -0.001124 -0.000752 -0.000486 0.000053 0.000115 -0.000015 13 14 15 16 17 18 1 H -0.000097 0.000121 -0.000388 0.000121 0.000042 0.000286 2 C -0.000108 0.000159 -0.000762 0.000172 0.000313 0.004546 3 H -0.000008 0.000050 0.000276 0.000129 0.000041 -0.000536 4 H 0.000003 -0.000023 0.000116 -0.000119 -0.000011 0.000350 5 C -0.000282 0.000785 -0.000285 0.000915 0.000047 0.014934 6 H 0.000032 -0.000078 0.001142 0.000334 -0.000182 -0.000048 7 C 0.000895 -0.002923 0.002719 -0.001947 -0.000921 -0.043197 8 H -0.000718 0.000401 0.000415 -0.003706 -0.000321 -0.028542 9 C 0.007550 -0.009437 -0.001043 0.001545 0.000693 0.010717 10 H 0.000193 -0.001673 -0.000341 -0.000094 -0.000046 -0.002807 11 C 0.002930 0.010530 0.000288 -0.000100 -0.000059 0.003134 12 H -0.002562 0.001576 0.000006 0.000005 0.000002 0.000056 13 H 0.006832 0.001652 0.000026 -0.000008 -0.000003 0.000061 14 H 0.001652 0.002519 -0.000055 0.000043 0.000014 0.000715 15 O 0.000026 -0.000055 -0.001240 0.000164 -0.000182 -0.000713 16 O -0.000008 0.000043 0.000164 0.000428 0.000827 0.000783 17 H -0.000003 0.000014 -0.000182 0.000827 -0.000304 0.000103 18 O 0.000061 0.000715 -0.000713 0.000783 0.000103 0.071161 19 O -0.000063 -0.000142 0.000133 -0.000328 0.000011 -0.004672 20 H 0.000003 -0.000007 -0.000109 0.000074 0.000021 0.001028 19 20 1 H 0.000025 0.000032 2 C -0.001674 -0.000005 3 H 0.000062 0.000203 4 H -0.000113 -0.000074 5 C -0.002652 0.001164 6 H 0.000004 0.000008 7 C 0.011438 -0.001124 8 H 0.006072 -0.000752 9 C -0.005132 -0.000486 10 H 0.000841 0.000053 11 C 0.000612 0.000115 12 H -0.000262 -0.000015 13 H -0.000063 0.000003 14 H -0.000142 -0.000007 15 O 0.000133 -0.000109 16 O -0.000328 0.000074 17 H 0.000011 0.000021 18 O -0.004672 0.001028 19 O 0.007418 -0.000286 20 H -0.000286 0.000324 Mulliken charges and spin densities: 1 2 1 H 0.300157 -0.002324 2 C -1.040521 -0.001415 3 H 0.262414 -0.005358 4 H 0.215439 0.000410 5 C 0.506488 0.021255 6 H 0.434809 0.000162 7 C 0.792568 -0.039646 8 H 0.431994 0.039848 9 C -0.794454 1.057732 10 H 0.369438 -0.104613 11 C -0.981462 -0.063744 12 H 0.274089 0.038827 13 H 0.260112 0.016328 14 H 0.265555 0.004229 15 O -0.508260 0.000168 16 O -0.279636 -0.000763 17 H 0.144393 0.000086 18 O -0.465831 0.027359 19 O -0.411918 0.011293 20 H 0.224626 0.000165 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.262512 -0.008687 5 C 0.941297 0.021417 7 C 1.224562 0.000202 9 C -0.425016 0.953120 11 C -0.181705 -0.004360 15 O -0.508260 0.000168 16 O -0.135243 -0.000676 18 O -0.465831 0.027359 19 O -0.187292 0.011457 APT charges: 1 1 H 0.012753 2 C -0.009497 3 H 0.026797 4 H -0.001175 5 C 0.426618 6 H -0.054076 7 C 0.352055 8 H -0.012170 9 C -0.017777 10 H 0.001397 11 C 0.028566 12 H 0.004003 13 H -0.010601 14 H 0.001745 15 O -0.352512 16 O -0.302347 17 H 0.249869 18 O -0.300687 19 O -0.307033 20 H 0.264070 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 2 C 0.028879 5 C 0.372542 7 C 0.339885 9 C -0.016380 11 C 0.023713 15 O -0.352512 16 O -0.052478 18 O -0.300687 19 O -0.042963 Electronic spatial extent (au): = 1347.3219 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.0471 Y= 3.1891 Z= 1.6880 Tot= 3.7572 Quadrupole moment (field-independent basis, Debye-Ang): XX= -47.6919 YY= -57.0009 ZZ= -54.4949 XY= -0.0739 XZ= 1.0899 YZ= -0.6084 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.3707 YY= -3.9384 ZZ= -1.4323 XY= -0.0739 XZ= 1.0899 YZ= -0.6084 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 28.7788 YYY= 1.2521 ZZZ= 1.6532 XYY= 7.6210 XXY= -1.0891 XXZ= 14.5702 XZZ= 15.4233 YZZ= -1.5182 YYZ= 1.9179 XYZ= 5.1670 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -881.2909 YYYY= -466.3029 ZZZZ= -275.1582 XXXY= 1.3553 XXXZ= 62.9689 YYYX= -7.8206 YYYZ= 0.0130 ZZZX= 28.6196 ZZZY= 3.8227 XXYY= -231.2362 XXZZ= -180.2943 YYZZ= -125.2108 XXYZ= 11.7384 YYXZ= -4.2237 ZZXY= 0.6352 N-N= 5.086091341939D+02 E-N=-2.184663654420D+03 KE= 4.949956030614D+02 Exact polarizability: 93.221 -3.565 83.670 0.074 -1.198 76.185 Approx polarizability: 88.948 -5.148 89.989 1.771 -0.943 85.314 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00041 1.81573 0.64790 0.60566 2 C(13) 0.00200 2.25276 0.80384 0.75144 3 H(1) 0.00001 0.03846 0.01372 0.01283 4 H(1) 0.00016 0.69378 0.24756 0.23142 5 C(13) 0.00033 0.36583 0.13054 0.12203 6 H(1) 0.00044 1.98611 0.70869 0.66250 7 C(13) -0.02208 -24.82001 -8.85640 -8.27907 8 H(1) 0.01935 86.49542 30.86372 28.85177 9 C(13) 0.02888 32.46129 11.58300 10.82792 10 H(1) -0.01349 -60.28897 -21.51260 -20.11023 11 C(13) -0.02640 -29.67918 -10.59027 -9.89991 12 H(1) 0.02888 129.09582 46.06460 43.06173 13 H(1) 0.00597 26.67193 9.51721 8.89680 14 H(1) 0.00960 42.92968 15.31838 14.31980 15 O(17) -0.00007 0.03944 0.01407 0.01316 16 O(17) 0.00315 -1.90755 -0.68066 -0.63629 17 H(1) 0.00014 0.64642 0.23066 0.21562 18 O(17) 0.07280 -44.12976 -15.74660 -14.72010 19 O(17) -0.00216 1.30827 0.46682 0.43639 20 H(1) -0.00007 -0.33379 -0.11910 -0.11134 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.001678 0.000445 -0.002123 2 Atom 0.007088 -0.003566 -0.003522 3 Atom 0.001775 -0.002883 0.001108 4 Atom 0.002082 -0.000881 -0.001201 5 Atom 0.014307 -0.008098 -0.006209 6 Atom 0.009554 -0.004802 -0.004751 7 Atom 0.004738 0.010477 -0.015215 8 Atom 0.003191 0.001107 -0.004298 9 Atom -0.529839 -0.536196 1.066035 10 Atom -0.073205 0.070924 0.002282 11 Atom 0.001445 -0.012387 0.010942 12 Atom 0.007880 -0.005723 -0.002157 13 Atom 0.014856 -0.007673 -0.007183 14 Atom 0.000114 0.007910 -0.008025 15 Atom -0.002990 0.003632 -0.000642 16 Atom 0.004773 -0.002363 -0.002411 17 Atom 0.002324 -0.001181 -0.001143 18 Atom -0.082560 -0.047650 0.130210 19 Atom -0.003583 0.024171 -0.020588 20 Atom 0.002234 0.000159 -0.002392 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.006190 -0.005467 -0.005566 2 Atom 0.001390 -0.004281 -0.001844 3 Atom 0.000860 -0.004713 -0.000647 4 Atom 0.002146 -0.001800 -0.001053 5 Atom 0.005349 0.000999 0.003104 6 Atom 0.005103 0.001430 0.001157 7 Atom -0.011230 -0.001489 0.001336 8 Atom -0.013692 0.003048 -0.003205 9 Atom -0.018803 0.198035 -0.153523 10 Atom 0.001454 0.010821 0.006512 11 Atom 0.011038 0.001651 -0.001343 12 Atom 0.009335 0.008930 0.004389 13 Atom 0.001019 -0.006050 -0.001447 14 Atom 0.010462 -0.003617 -0.003091 15 Atom -0.000887 -0.000329 0.002215 16 Atom -0.001219 0.000153 -0.000386 17 Atom -0.000400 0.000791 -0.000053 18 Atom -0.003634 0.004735 0.039894 19 Atom -0.026966 -0.008896 0.013225 20 Atom -0.002300 -0.002295 0.001547 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0066 -3.536 -1.262 -1.179 0.1736 0.5108 0.8420 1 H(1) Bbb -0.0051 -2.696 -0.962 -0.899 0.7515 -0.6213 0.2219 Bcc 0.0117 6.232 2.224 2.079 0.6365 0.5943 -0.4917 Baa -0.0058 -0.784 -0.280 -0.261 0.2138 0.5329 0.8187 2 C(13) Bbb -0.0031 -0.411 -0.146 -0.137 -0.3085 0.8320 -0.4610 Bcc 0.0089 1.194 0.426 0.398 0.9269 0.1540 -0.3423 Baa -0.0033 -1.773 -0.633 -0.591 0.6695 -0.3345 0.6632 3 H(1) Bbb -0.0030 -1.584 -0.565 -0.528 0.1493 0.9352 0.3210 Bcc 0.0063 3.357 1.198 1.120 0.7276 0.1159 -0.6761 Baa -0.0021 -1.125 -0.401 -0.375 -0.0647 0.7124 0.6988 4 H(1) Bbb -0.0019 -1.029 -0.367 -0.343 0.5686 -0.5491 0.6125 Bcc 0.0040 2.154 0.769 0.718 0.8201 0.4369 -0.3696 Baa -0.0110 -1.475 -0.526 -0.492 -0.1580 0.8431 -0.5141 5 C(13) Bbb -0.0047 -0.624 -0.223 -0.208 -0.1823 0.4867 0.8543 Bcc 0.0156 2.100 0.749 0.700 0.9705 0.2287 0.0768 Baa -0.0067 -3.566 -1.272 -1.189 -0.2521 0.9010 -0.3531 6 H(1) Bbb -0.0047 -2.498 -0.891 -0.833 -0.2035 0.3073 0.9296 Bcc 0.0114 6.064 2.164 2.023 0.9461 0.3062 0.1059 Baa -0.0153 -2.058 -0.734 -0.687 0.0596 -0.0257 0.9979 7 C(13) Bbb -0.0040 -0.533 -0.190 -0.178 0.7878 0.6152 -0.0312 Bcc 0.0193 2.591 0.925 0.864 -0.6131 0.7880 0.0569 Baa -0.0116 -6.186 -2.207 -2.064 0.6741 0.7374 0.0423 8 H(1) Bbb -0.0052 -2.780 -0.992 -0.927 -0.1792 0.1077 0.9779 Bcc 0.0168 8.966 3.199 2.991 0.7165 -0.6668 0.2048 Baa -0.5540 -74.348 -26.529 -24.800 0.9927 0.0112 -0.1203 9 C(13) Bbb -0.5508 -73.909 -26.372 -24.653 0.0002 0.9955 0.0945 Bcc 1.1048 148.256 52.902 49.453 0.1208 -0.0938 0.9882 Baa -0.0747 -39.871 -14.227 -13.300 0.9903 -0.0037 -0.1388 10 H(1) Bbb 0.0031 1.680 0.600 0.561 0.1378 -0.0977 0.9856 Bcc 0.0716 38.191 13.627 12.739 0.0172 0.9952 0.0962 Baa -0.0186 -2.500 -0.892 -0.834 -0.4850 0.8720 0.0667 11 C(13) Bbb 0.0074 0.991 0.354 0.331 0.8476 0.4875 -0.2095 Bcc 0.0112 1.509 0.538 0.503 0.2152 0.0451 0.9755 Baa -0.0105 -5.590 -1.995 -1.865 -0.4661 0.8841 0.0339 12 H(1) Bbb -0.0072 -3.818 -1.362 -1.273 -0.3835 -0.2364 0.8928 Bcc 0.0176 9.407 3.357 3.138 0.7973 0.4031 0.4492 Baa -0.0095 -5.063 -1.807 -1.689 0.1799 0.5490 0.8162 13 H(1) Bbb -0.0070 -3.731 -1.331 -1.245 -0.1831 0.8340 -0.5206 Bcc 0.0165 8.794 3.138 2.934 0.9665 0.0558 -0.2505 Baa -0.0095 -5.070 -1.809 -1.691 0.4636 -0.1228 0.8775 14 H(1) Bbb -0.0066 -3.498 -1.248 -1.167 0.6798 -0.5859 -0.4412 Bcc 0.0161 8.568 3.057 2.858 0.5683 0.8010 -0.1881 Baa -0.0031 0.225 0.080 0.075 0.9921 0.1235 0.0215 15 O(17) Bbb -0.0016 0.114 0.041 0.038 0.0282 -0.3868 0.9217 Bcc 0.0047 -0.339 -0.121 -0.113 -0.1222 0.9138 0.3872 Baa -0.0029 0.207 0.074 0.069 0.1101 0.7682 0.6307 16 O(17) Bbb -0.0021 0.154 0.055 0.051 -0.1264 -0.6186 0.7755 Bcc 0.0050 -0.360 -0.129 -0.120 0.9858 -0.1651 0.0290 Baa -0.0013 -0.707 -0.252 -0.236 -0.2337 -0.3099 0.9216 17 H(1) Bbb -0.0012 -0.648 -0.231 -0.216 0.0339 0.9447 0.3262 Bcc 0.0025 1.355 0.484 0.452 0.9717 -0.1075 0.2102 Baa -0.0834 6.034 2.153 2.013 0.9862 0.1575 -0.0513 18 O(17) Bbb -0.0554 4.011 1.431 1.338 -0.1647 0.9652 -0.2032 Bcc 0.1388 -10.045 -3.584 -3.351 0.0175 0.2089 0.9778 Baa -0.0246 1.779 0.635 0.593 0.2496 -0.1225 0.9606 19 O(17) Bbb -0.0199 1.442 0.515 0.481 0.8244 0.5474 -0.1444 Bcc 0.0445 -3.221 -1.149 -1.074 -0.5081 0.8279 0.2376 Baa -0.0035 -1.846 -0.659 -0.616 0.2892 -0.2149 0.9328 20 H(1) Bbb -0.0013 -0.708 -0.252 -0.236 0.5521 0.8336 0.0208 Bcc 0.0048 2.554 0.911 0.852 0.7820 -0.5089 -0.3597 --------------------------------------------------------------------------------- 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 --- -5.6018 -0.0012 -0.0010 0.0007 4.8955 7.5035 Low frequencies --- 54.4113 76.6449 91.2184 Diagonal vibrational polarizability: 34.3779205 35.9179870 33.9538506 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 -- 54.3755 76.6122 91.2111 Red. masses -- 2.8208 1.4134 1.8810 Frc consts -- 0.0049 0.0049 0.0092 IR Inten -- 0.5611 0.4170 0.2115 Atom AN X Y Z X Y Z X Y Z 1 1 0.08 -0.05 -0.16 -0.04 -0.12 -0.11 0.09 0.16 0.09 2 6 0.08 -0.05 -0.07 0.00 -0.07 -0.05 0.03 0.09 0.04 3 1 0.16 -0.08 -0.05 0.06 -0.11 -0.03 -0.04 0.13 0.01 4 1 0.08 -0.04 -0.02 -0.03 -0.03 -0.05 0.08 0.02 0.05 5 6 0.00 0.00 -0.03 0.00 -0.02 -0.02 0.00 0.03 0.00 6 1 -0.06 0.03 -0.05 -0.02 0.02 -0.04 0.00 0.00 0.03 7 6 -0.01 0.01 -0.07 0.01 -0.02 0.00 -0.01 0.04 -0.03 8 1 -0.03 -0.01 -0.08 0.03 -0.04 -0.01 -0.05 0.07 -0.01 9 6 -0.01 0.00 -0.07 0.02 -0.02 0.06 -0.03 0.02 -0.12 10 1 -0.07 0.03 -0.37 0.04 -0.02 0.11 -0.11 0.04 -0.37 11 6 0.04 -0.05 0.25 -0.01 0.02 0.00 0.01 -0.04 0.07 12 1 -0.05 -0.35 0.34 -0.25 0.54 0.01 -0.32 0.30 0.14 13 1 0.05 0.06 0.16 0.15 -0.19 0.43 0.17 -0.23 0.48 14 1 0.14 0.08 0.51 0.03 -0.20 -0.50 0.17 -0.18 -0.29 15 8 0.00 -0.01 0.07 0.01 0.00 0.03 -0.02 0.01 -0.02 16 8 -0.10 0.02 0.11 0.01 0.06 0.07 -0.05 -0.07 -0.06 17 1 -0.13 0.03 0.16 -0.01 0.09 0.06 -0.04 -0.11 -0.02 18 8 0.00 0.03 -0.09 -0.04 0.00 0.00 0.07 -0.01 -0.02 19 8 0.02 0.04 -0.12 0.00 0.02 -0.08 0.01 -0.04 0.12 20 1 0.02 0.06 -0.07 -0.01 0.05 -0.07 0.02 -0.09 0.11 4 5 6 A A A Frequencies -- 126.3360 146.2865 181.2164 Red. masses -- 5.5810 3.6303 1.6686 Frc consts -- 0.0525 0.0458 0.0323 IR Inten -- 2.6393 3.5131 4.5988 Atom AN X Y Z X Y Z X Y Z 1 1 0.04 0.04 0.05 -0.03 -0.09 -0.21 -0.30 -0.34 -0.21 2 6 0.09 0.09 0.08 0.03 -0.02 -0.13 -0.04 0.03 0.02 3 1 0.20 0.17 0.02 0.09 -0.12 -0.07 0.45 0.02 0.00 4 1 0.05 0.15 0.20 -0.02 0.04 -0.18 -0.28 0.38 0.26 5 6 0.04 0.00 0.01 0.04 0.10 -0.05 -0.02 0.00 0.01 6 1 0.04 -0.07 0.05 0.02 0.19 -0.11 -0.11 -0.01 0.02 7 6 0.02 0.01 -0.06 0.08 0.08 0.02 0.01 -0.06 -0.03 8 1 0.02 -0.05 -0.12 0.17 0.07 0.00 0.02 -0.06 -0.04 9 6 0.01 -0.04 0.00 0.05 -0.02 0.14 0.04 -0.02 -0.01 10 1 -0.05 -0.04 0.03 -0.01 -0.03 0.38 0.13 -0.03 0.09 11 6 0.05 -0.13 -0.02 0.11 -0.16 -0.06 -0.02 0.10 0.04 12 1 0.08 -0.15 -0.03 0.26 -0.14 -0.12 -0.05 0.11 0.05 13 1 0.00 -0.20 -0.02 -0.02 -0.29 -0.10 0.05 0.20 0.03 14 1 0.13 -0.13 -0.03 0.18 -0.18 -0.12 -0.11 0.11 0.08 15 8 0.01 -0.04 0.00 0.05 0.10 0.03 0.04 0.10 0.02 16 8 0.16 0.20 0.10 -0.21 -0.12 -0.04 -0.02 -0.03 -0.04 17 1 0.17 0.29 -0.07 -0.28 -0.17 0.22 -0.16 0.06 0.15 18 8 0.03 0.08 -0.12 0.02 0.09 0.03 0.04 -0.05 -0.04 19 8 -0.37 -0.17 0.02 -0.11 0.01 0.05 -0.01 -0.08 0.01 20 1 -0.25 -0.47 0.05 -0.08 -0.11 -0.05 0.00 -0.13 -0.06 7 8 9 A A A Frequencies -- 194.4074 228.4006 254.5229 Red. masses -- 1.4811 1.6506 1.9932 Frc consts -- 0.0330 0.0507 0.0761 IR Inten -- 5.0215 58.7326 37.1894 Atom AN X Y Z X Y Z X Y Z 1 1 -0.18 -0.36 -0.30 -0.04 0.03 0.05 -0.06 -0.09 -0.03 2 6 0.06 -0.02 -0.01 -0.03 0.04 0.00 -0.08 -0.10 -0.01 3 1 0.55 -0.07 0.00 -0.05 0.08 -0.03 -0.16 -0.22 0.07 4 1 -0.16 0.30 0.23 -0.05 0.06 0.00 -0.07 -0.13 -0.16 5 6 0.00 0.00 0.01 0.00 0.01 -0.03 0.00 0.02 0.08 6 1 0.05 0.00 0.00 0.03 -0.02 -0.01 -0.06 0.08 0.04 7 6 -0.03 0.05 0.02 0.02 -0.02 -0.03 0.01 -0.01 0.05 8 1 -0.05 0.06 0.04 0.05 -0.03 -0.05 -0.05 -0.02 0.05 9 6 -0.05 0.02 -0.01 0.04 -0.02 0.04 -0.01 0.01 -0.07 10 1 -0.12 0.03 -0.09 0.11 -0.04 0.30 -0.07 0.04 -0.45 11 6 -0.01 -0.07 -0.02 0.01 0.04 0.02 0.00 0.00 -0.02 12 1 0.00 -0.07 -0.02 0.01 0.05 0.02 -0.03 -0.01 -0.01 13 1 -0.05 -0.13 0.00 0.03 0.07 0.01 0.01 0.01 -0.01 14 1 0.07 -0.07 -0.04 -0.04 0.03 0.03 0.02 0.01 -0.01 15 8 -0.04 -0.07 -0.03 -0.04 -0.04 -0.03 0.06 0.14 0.08 16 8 0.04 -0.01 -0.01 -0.12 0.07 0.06 0.06 -0.04 0.00 17 1 0.23 -0.18 -0.22 0.50 -0.58 -0.46 0.46 -0.51 -0.27 18 8 -0.03 0.04 0.03 0.06 -0.01 -0.05 0.00 0.03 0.01 19 8 0.02 0.07 0.03 0.03 -0.03 0.01 -0.07 -0.02 -0.05 20 1 0.01 0.12 0.10 0.05 -0.04 0.12 -0.05 -0.08 -0.10 10 11 12 A A A Frequencies -- 267.2086 301.7649 352.6576 Red. masses -- 4.1657 2.6042 2.2930 Frc consts -- 0.1752 0.1397 0.1680 IR Inten -- 15.5929 2.4547 4.5598 Atom AN X Y Z X Y Z X Y Z 1 1 0.18 0.19 0.04 0.34 0.18 -0.14 -0.14 -0.08 0.15 2 6 0.15 0.16 0.04 0.19 -0.02 -0.05 -0.09 -0.02 0.02 3 1 0.23 0.30 -0.07 0.12 -0.07 -0.02 -0.16 0.02 0.00 4 1 0.18 0.13 0.24 0.35 -0.24 -0.01 -0.14 0.05 -0.05 5 6 0.02 0.00 -0.06 -0.04 0.03 -0.01 0.01 -0.05 -0.01 6 1 -0.07 -0.05 -0.01 -0.14 0.05 -0.01 -0.06 -0.08 0.01 7 6 0.02 -0.03 -0.01 -0.06 -0.01 -0.07 -0.04 0.02 -0.11 8 1 0.08 0.09 0.09 0.00 -0.03 -0.09 -0.15 0.02 -0.08 9 6 0.04 0.01 -0.04 -0.10 -0.07 0.07 0.01 0.09 -0.14 10 1 0.01 0.02 -0.20 -0.02 -0.11 0.52 0.14 0.02 0.75 11 6 0.06 -0.03 -0.04 -0.16 -0.01 0.04 0.09 -0.03 0.01 12 1 0.06 -0.04 -0.03 -0.15 0.01 0.03 -0.02 -0.14 0.08 13 1 0.04 -0.07 -0.03 -0.12 0.06 0.02 0.09 -0.13 0.11 14 1 0.11 -0.03 -0.05 -0.25 -0.01 0.06 0.30 -0.01 0.01 15 8 0.07 0.09 0.00 0.03 0.12 0.04 0.07 0.01 0.05 16 8 -0.07 0.05 0.02 0.08 -0.03 -0.05 0.05 -0.04 0.04 17 1 0.20 -0.29 -0.14 0.19 -0.17 -0.11 0.07 -0.07 0.05 18 8 -0.27 -0.20 0.16 -0.01 -0.01 -0.06 -0.10 -0.02 -0.06 19 8 0.00 -0.04 -0.07 0.01 0.01 0.06 0.00 0.06 0.08 20 1 -0.11 0.10 -0.42 0.01 0.02 0.05 -0.03 0.12 0.03 13 14 15 A A A Frequencies -- 413.3867 434.1840 442.8891 Red. masses -- 2.2276 2.3848 1.5132 Frc consts -- 0.2243 0.2649 0.1749 IR Inten -- 1.2966 37.1749 92.8616 Atom AN X Y Z X Y Z X Y Z 1 1 -0.01 0.03 0.05 -0.15 -0.07 0.17 0.06 0.00 -0.06 2 6 -0.02 0.01 0.01 -0.06 0.06 -0.03 0.02 -0.06 0.04 3 1 -0.03 0.08 -0.04 -0.12 0.16 -0.10 0.05 -0.09 0.06 4 1 -0.02 0.00 0.06 -0.17 0.21 -0.10 0.07 -0.13 0.07 5 6 -0.03 -0.07 -0.04 0.13 -0.02 -0.08 -0.05 -0.03 0.04 6 1 -0.11 -0.10 -0.01 0.17 -0.02 -0.08 -0.08 -0.04 0.05 7 6 -0.03 -0.06 -0.08 0.04 0.02 -0.02 -0.02 -0.02 -0.01 8 1 -0.01 -0.15 -0.17 0.08 0.01 -0.04 -0.04 -0.07 -0.06 9 6 0.06 -0.01 0.18 -0.07 -0.08 0.02 0.04 0.03 0.03 10 1 -0.05 0.05 -0.67 -0.15 -0.06 -0.19 0.04 0.03 -0.07 11 6 0.06 0.01 -0.01 -0.15 -0.02 0.01 0.07 0.01 0.00 12 1 0.23 0.10 -0.10 -0.16 0.03 0.01 0.11 0.01 -0.02 13 1 -0.03 -0.02 -0.10 -0.08 0.10 -0.02 0.02 -0.04 -0.01 14 1 -0.02 -0.02 -0.08 -0.29 -0.01 0.04 0.10 0.00 -0.03 15 8 0.05 0.03 0.01 0.15 -0.06 -0.01 -0.08 0.01 -0.01 16 8 0.01 -0.01 0.01 0.00 -0.02 0.07 -0.01 0.03 -0.03 17 1 0.03 -0.05 0.02 0.03 -0.08 0.08 0.02 0.03 -0.09 18 8 -0.09 -0.01 -0.12 0.00 0.04 -0.01 0.02 0.01 -0.05 19 8 0.01 0.07 0.10 -0.01 0.06 0.08 0.02 0.03 0.08 20 1 0.02 0.18 0.48 -0.08 -0.05 -0.67 -0.08 -0.10 -0.91 16 17 18 A A A Frequencies -- 505.7792 577.4291 664.8214 Red. masses -- 5.3143 4.2412 2.9545 Frc consts -- 0.8010 0.8332 0.7694 IR Inten -- 17.0144 2.5653 9.3662 Atom AN X Y Z X Y Z X Y Z 1 1 -0.11 0.13 -0.08 -0.03 -0.13 0.13 -0.11 -0.21 -0.04 2 6 -0.07 0.17 -0.16 0.01 -0.08 0.08 0.01 -0.04 0.09 3 1 -0.10 0.21 -0.19 -0.02 -0.09 0.09 -0.11 -0.46 0.38 4 1 -0.12 0.24 -0.20 -0.03 -0.03 0.01 -0.08 0.05 -0.39 5 6 -0.09 0.15 -0.07 0.09 -0.07 0.01 0.14 0.19 0.15 6 1 -0.17 0.25 -0.13 0.16 -0.12 0.04 0.19 0.03 0.25 7 6 -0.03 0.13 -0.08 -0.12 0.12 -0.01 0.07 0.12 -0.14 8 1 0.10 0.20 -0.04 -0.31 0.13 0.04 0.16 0.09 -0.18 9 6 -0.02 0.09 0.15 -0.16 0.27 0.17 0.03 -0.07 0.01 10 1 -0.10 0.12 -0.14 -0.25 0.28 0.03 -0.07 -0.06 -0.05 11 6 0.04 0.02 0.01 -0.06 -0.01 0.02 -0.02 -0.01 0.00 12 1 0.19 0.05 -0.07 0.17 -0.06 -0.06 -0.02 0.06 -0.01 13 1 -0.10 -0.10 -0.05 -0.35 -0.35 -0.02 0.06 0.12 -0.03 14 1 0.08 -0.01 -0.07 0.23 -0.03 -0.10 -0.17 -0.02 0.02 15 8 -0.15 -0.08 0.17 0.15 0.03 -0.06 -0.05 -0.03 -0.01 16 8 0.20 -0.18 0.11 -0.06 0.06 -0.03 -0.02 0.02 -0.03 17 1 0.16 -0.03 -0.02 -0.03 -0.04 0.06 -0.05 0.07 -0.02 18 8 0.03 -0.10 -0.02 0.06 -0.08 -0.05 -0.12 -0.09 -0.07 19 8 0.06 -0.12 -0.06 0.07 -0.15 -0.08 0.02 -0.03 0.01 20 1 0.02 -0.13 -0.34 0.07 -0.14 -0.06 -0.02 0.08 0.05 19 20 21 A A A Frequencies -- 848.2978 909.3247 951.9235 Red. masses -- 2.6964 2.3781 2.1399 Frc consts -- 1.1432 1.1586 1.1425 IR Inten -- 3.8185 9.8089 36.1903 Atom AN X Y Z X Y Z X Y Z 1 1 0.02 0.21 -0.51 -0.06 -0.23 0.53 0.06 0.10 0.00 2 6 -0.02 0.15 -0.11 0.09 -0.03 -0.06 -0.03 -0.03 0.00 3 1 0.06 -0.19 0.12 -0.15 0.30 -0.27 0.09 0.12 -0.10 4 1 0.07 0.03 -0.31 -0.14 0.29 -0.10 0.04 -0.12 0.28 5 6 0.02 0.10 0.13 0.17 -0.03 0.02 -0.03 0.02 0.00 6 1 0.23 -0.02 0.19 0.17 0.29 -0.19 0.15 0.19 -0.13 7 6 -0.09 -0.16 0.16 -0.01 -0.05 0.14 -0.08 0.12 0.13 8 1 -0.21 -0.36 0.01 -0.08 -0.22 0.00 -0.20 0.03 0.07 9 6 -0.01 0.02 -0.02 0.00 0.02 -0.01 -0.02 -0.07 -0.03 10 1 0.18 0.01 0.02 0.05 0.01 0.00 -0.30 -0.07 0.11 11 6 0.01 0.03 0.00 -0.02 0.01 -0.01 0.13 -0.04 0.01 12 1 0.03 -0.09 0.01 -0.04 -0.07 0.02 0.06 0.26 -0.02 13 1 -0.09 -0.14 0.03 -0.05 -0.07 0.03 0.37 0.40 -0.10 14 1 0.22 0.04 -0.03 0.11 0.03 0.00 -0.38 -0.07 0.04 15 8 0.07 -0.04 -0.06 -0.12 0.04 0.10 0.04 0.00 -0.04 16 8 0.00 -0.01 0.04 -0.01 0.03 -0.08 0.00 -0.01 0.02 17 1 -0.01 -0.01 0.07 -0.01 0.04 -0.08 0.00 -0.02 0.04 18 8 -0.03 -0.02 -0.09 -0.05 -0.01 -0.09 -0.07 0.03 -0.09 19 8 0.01 0.00 0.02 0.02 -0.02 0.02 0.05 -0.08 0.01 20 1 -0.02 0.04 -0.05 0.00 0.04 0.04 0.01 0.02 -0.03 22 23 24 A A A Frequencies -- 971.8235 997.8084 1015.8075 Red. masses -- 1.8816 1.6412 5.6389 Frc consts -- 1.0470 0.9627 3.4282 IR Inten -- 10.8587 3.3348 2.2148 Atom AN X Y Z X Y Z X Y Z 1 1 -0.07 -0.11 0.05 0.04 0.05 0.03 -0.02 -0.20 0.38 2 6 0.05 0.05 -0.04 -0.03 -0.04 0.03 0.07 -0.07 0.05 3 1 -0.10 -0.03 0.01 0.06 0.05 -0.03 -0.08 0.05 -0.03 4 1 -0.06 0.18 -0.32 0.03 -0.11 0.23 -0.06 0.10 0.04 5 6 0.04 -0.04 0.03 -0.01 0.05 -0.02 0.03 0.08 -0.02 6 1 0.00 -0.15 0.11 0.05 0.18 -0.11 0.19 0.31 -0.19 7 6 -0.12 -0.02 -0.06 0.08 -0.01 0.05 -0.11 0.01 0.05 8 1 -0.35 0.07 0.08 0.19 -0.05 -0.02 -0.08 0.05 0.08 9 6 -0.03 -0.04 -0.04 0.02 0.03 -0.10 -0.04 -0.04 0.06 10 1 -0.10 -0.05 0.04 0.11 0.02 0.03 -0.10 -0.03 -0.01 11 6 0.09 -0.01 0.09 -0.06 0.00 0.13 0.06 0.03 -0.07 12 1 0.46 0.36 -0.14 0.52 0.21 -0.16 -0.25 -0.13 0.09 13 1 -0.04 0.12 -0.21 -0.48 -0.24 -0.19 0.28 0.12 0.12 14 1 -0.33 -0.16 -0.15 -0.14 -0.17 -0.25 0.19 0.13 0.13 15 8 0.00 0.00 0.04 -0.01 0.02 -0.05 -0.05 0.13 -0.23 16 8 -0.01 0.03 -0.04 0.01 -0.03 0.05 0.03 -0.11 0.20 17 1 0.00 -0.01 -0.01 0.00 0.02 0.00 -0.01 0.10 -0.01 18 8 0.07 -0.04 0.07 -0.02 -0.03 -0.04 0.14 -0.26 -0.03 19 8 -0.04 0.06 -0.02 -0.01 0.02 0.01 -0.13 0.21 -0.03 20 1 0.00 -0.04 -0.01 -0.01 0.03 0.01 -0.04 -0.04 0.02 25 26 27 A A A Frequencies -- 1024.1678 1068.4035 1102.6017 Red. masses -- 6.1175 2.9269 1.8756 Frc consts -- 3.7806 1.9684 1.3435 IR Inten -- 5.6867 11.7092 11.7097 Atom AN X Y Z X Y Z X Y Z 1 1 0.11 0.28 -0.23 -0.01 -0.14 0.32 -0.13 -0.26 0.07 2 6 -0.11 -0.02 0.01 0.04 -0.08 0.07 0.09 0.04 0.07 3 1 0.18 0.09 -0.07 -0.07 0.04 -0.01 -0.20 -0.27 0.29 4 1 0.08 -0.26 0.44 -0.07 0.07 0.10 -0.04 0.17 -0.41 5 6 -0.05 0.09 0.00 -0.06 0.19 -0.05 -0.11 -0.02 -0.13 6 1 0.05 0.27 -0.13 0.01 0.43 -0.23 -0.25 -0.24 0.04 7 6 0.04 0.08 0.09 -0.15 -0.06 -0.07 0.02 0.01 0.15 8 1 0.13 0.07 0.06 0.02 -0.01 -0.06 0.50 0.08 0.09 9 6 0.00 0.02 0.02 -0.07 -0.15 0.00 -0.06 0.00 -0.03 10 1 -0.11 0.02 0.04 0.22 -0.16 -0.08 -0.16 0.00 0.05 11 6 0.00 0.00 -0.02 0.06 0.13 0.00 0.03 0.02 0.01 12 1 -0.11 -0.04 0.03 0.21 -0.11 -0.02 0.06 0.03 -0.01 13 1 0.08 0.04 0.04 -0.13 -0.18 0.05 0.02 0.03 -0.02 14 1 0.02 0.03 0.05 0.47 0.12 -0.11 0.05 0.02 -0.02 15 8 0.13 -0.19 0.23 0.09 -0.08 0.01 0.02 -0.01 0.02 16 8 -0.03 0.12 -0.23 0.00 0.02 -0.03 0.00 0.00 -0.01 17 1 0.01 -0.16 0.08 0.01 -0.07 0.07 0.01 -0.03 0.01 18 8 0.10 -0.26 -0.09 -0.01 0.08 0.06 -0.01 -0.01 -0.07 19 8 -0.12 0.19 -0.02 0.02 -0.05 0.00 0.00 0.00 0.01 20 1 -0.04 -0.01 0.04 0.00 0.01 -0.05 0.00 0.01 0.00 28 29 30 A A A Frequencies -- 1153.1089 1167.4144 1195.2547 Red. masses -- 2.5340 1.9031 2.2367 Frc consts -- 1.9852 1.5281 1.8827 IR Inten -- 11.7501 2.5184 14.7279 Atom AN X Y Z X Y Z X Y Z 1 1 -0.04 -0.16 0.22 -0.04 -0.05 -0.04 0.03 -0.08 0.33 2 6 0.06 -0.03 0.04 0.01 0.02 0.04 0.07 -0.06 -0.13 3 1 -0.13 -0.02 0.05 -0.04 -0.10 0.12 -0.17 0.35 -0.40 4 1 -0.07 0.15 -0.08 0.00 0.02 -0.10 -0.16 0.27 0.02 5 6 -0.09 0.14 -0.02 -0.02 -0.03 -0.06 -0.15 0.01 0.20 6 1 -0.20 0.32 -0.14 0.08 -0.03 -0.06 -0.28 -0.26 0.39 7 6 -0.02 -0.15 -0.03 -0.11 0.13 0.05 0.04 0.09 0.01 8 1 -0.12 -0.16 -0.02 -0.30 0.29 0.24 0.14 0.12 0.02 9 6 0.09 0.19 0.01 0.17 -0.05 0.00 0.04 -0.02 -0.01 10 1 0.11 0.20 0.00 0.76 -0.06 -0.14 0.07 -0.02 -0.01 11 6 -0.03 -0.16 -0.01 -0.09 -0.05 0.00 -0.03 0.01 0.00 12 1 -0.24 0.17 0.03 -0.04 -0.08 0.00 0.02 -0.04 0.00 13 1 0.17 0.19 -0.08 -0.10 -0.11 0.04 -0.06 -0.05 0.02 14 1 -0.53 -0.14 0.15 -0.06 -0.05 0.00 0.04 0.00 -0.02 15 8 0.04 -0.05 -0.02 0.01 0.01 0.01 0.07 -0.03 -0.06 16 8 0.00 0.01 -0.01 0.00 0.00 0.00 -0.01 0.02 0.00 17 1 0.01 -0.03 0.03 0.01 -0.01 0.01 -0.01 -0.05 0.09 18 8 0.01 0.02 0.02 0.00 -0.01 -0.03 -0.01 -0.02 -0.02 19 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.01 0.02 -0.03 0.00 -0.02 -0.01 -0.01 0.03 0.00 31 32 33 A A A Frequencies -- 1287.6929 1328.1759 1364.7304 Red. masses -- 1.2476 1.3523 1.3083 Frc consts -- 1.2189 1.4055 1.4357 IR Inten -- 1.3185 4.2137 2.8975 Atom AN X Y Z X Y Z X Y Z 1 1 0.04 0.05 0.00 0.06 0.07 0.07 -0.04 -0.09 0.22 2 6 -0.02 -0.02 -0.01 -0.03 -0.04 -0.01 0.01 -0.02 -0.03 3 1 0.03 0.07 -0.08 0.09 0.05 -0.07 -0.05 -0.11 0.04 4 1 -0.02 -0.01 0.07 -0.01 -0.05 0.12 0.02 -0.02 0.22 5 6 0.02 0.00 0.00 0.06 0.07 -0.02 -0.06 0.08 -0.09 6 1 0.37 -0.21 0.12 0.01 -0.28 0.23 0.53 -0.49 0.25 7 6 -0.11 0.01 0.00 -0.01 -0.11 -0.01 0.01 0.00 0.01 8 1 0.66 -0.14 -0.30 0.12 0.63 0.60 -0.28 -0.20 -0.10 9 6 -0.05 0.04 -0.01 -0.03 0.01 0.01 0.07 0.00 -0.01 10 1 0.39 0.03 -0.06 0.04 0.01 -0.01 -0.29 0.00 0.04 11 6 0.02 -0.05 0.00 0.02 -0.01 0.00 -0.01 0.02 0.00 12 1 -0.02 0.13 -0.01 -0.02 0.03 0.01 -0.04 -0.11 0.03 13 1 0.09 0.11 -0.06 0.02 0.02 -0.02 -0.09 -0.10 0.03 14 1 -0.06 -0.02 0.05 -0.03 0.00 0.02 -0.07 -0.01 -0.05 15 8 -0.01 0.02 0.02 -0.01 0.00 0.01 -0.02 0.02 0.03 16 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 17 1 0.00 -0.02 0.04 -0.01 0.05 -0.06 0.01 -0.06 0.10 18 8 0.01 0.00 0.02 -0.01 0.02 -0.05 0.00 0.00 0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 20 1 0.01 -0.02 0.00 -0.04 0.10 -0.02 0.00 -0.01 -0.01 34 35 36 A A A Frequencies -- 1373.5798 1405.5866 1408.5189 Red. masses -- 1.3050 1.2077 1.2173 Frc consts -- 1.4507 1.4059 1.4229 IR Inten -- 6.5568 23.9462 53.5305 Atom AN X Y Z X Y Z X Y Z 1 1 -0.04 -0.06 -0.15 0.06 0.08 -0.14 0.01 -0.02 -0.08 2 6 0.03 0.02 0.02 0.00 -0.02 0.03 0.02 -0.01 0.01 3 1 -0.10 0.08 -0.02 0.01 0.13 -0.08 -0.10 0.06 -0.03 4 1 -0.01 0.05 -0.16 -0.07 0.07 -0.14 -0.05 0.08 -0.05 5 6 -0.10 -0.08 0.06 0.00 -0.01 0.01 -0.07 0.00 0.01 6 1 0.64 0.27 -0.26 0.03 0.04 -0.02 0.34 0.01 -0.04 7 6 0.03 -0.04 -0.05 -0.06 0.00 0.00 0.05 -0.01 -0.01 8 1 0.15 0.29 0.20 0.17 0.01 -0.04 -0.10 0.01 0.03 9 6 0.01 0.01 0.00 0.06 0.00 -0.01 -0.02 0.00 0.00 10 1 -0.14 0.01 0.02 -0.19 0.00 0.02 0.05 0.00 0.00 11 6 0.00 0.01 0.00 0.07 0.05 0.01 -0.05 -0.03 -0.01 12 1 -0.04 -0.04 0.02 -0.34 -0.27 0.21 0.24 0.15 -0.14 13 1 -0.05 -0.05 0.00 -0.28 -0.25 -0.13 0.18 0.15 0.11 14 1 -0.04 -0.01 -0.02 -0.36 -0.10 -0.19 0.23 0.07 0.12 15 8 -0.01 0.01 -0.01 0.03 0.00 0.02 0.04 0.01 0.04 16 8 0.01 0.02 -0.01 -0.02 -0.02 0.01 -0.03 -0.03 0.01 17 1 0.03 -0.23 0.33 -0.04 0.29 -0.43 -0.06 0.43 -0.62 18 8 -0.01 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.03 0.07 -0.01 -0.01 0.02 0.00 -0.04 0.09 0.00 37 38 39 A A A Frequencies -- 1425.8089 1434.7144 1445.7698 Red. masses -- 1.3564 1.7244 1.1126 Frc consts -- 1.6247 2.0913 1.3702 IR Inten -- 8.6733 6.1833 44.4234 Atom AN X Y Z X Y Z X Y Z 1 1 0.20 0.21 -0.40 -0.06 -0.03 0.21 -0.04 -0.05 -0.01 2 6 -0.01 -0.09 0.11 -0.02 0.04 -0.04 0.00 0.01 0.00 3 1 0.04 0.43 -0.27 0.14 -0.16 0.09 -0.01 0.01 0.00 4 1 -0.20 0.17 -0.41 0.10 -0.12 0.09 0.04 -0.05 0.01 5 6 0.02 0.04 -0.05 0.03 -0.02 0.04 0.01 0.00 -0.01 6 1 -0.06 -0.16 0.09 -0.11 0.13 -0.05 -0.05 -0.02 0.01 7 6 -0.02 0.00 0.02 -0.14 -0.01 0.00 0.01 0.02 0.00 8 1 -0.06 -0.08 -0.04 0.41 0.10 -0.01 -0.04 -0.07 -0.06 9 6 0.05 0.00 -0.01 0.16 0.01 -0.03 -0.02 0.00 0.00 10 1 -0.20 0.00 0.04 -0.55 0.02 0.08 0.07 0.00 -0.01 11 6 -0.05 -0.01 -0.01 -0.10 0.00 -0.01 0.01 0.00 0.00 12 1 0.18 0.00 -0.09 0.32 -0.05 -0.15 -0.04 -0.01 0.02 13 1 0.10 0.03 0.14 0.14 -0.02 0.30 -0.02 -0.01 -0.03 14 1 0.09 0.04 0.05 0.09 0.06 0.09 -0.03 -0.01 -0.01 15 8 -0.02 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 16 8 0.01 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 17 1 0.02 -0.13 0.19 -0.01 0.05 -0.07 0.00 -0.03 0.04 18 8 0.01 0.00 0.00 0.02 0.01 0.01 0.05 -0.01 0.00 19 8 0.00 0.00 0.00 0.00 -0.01 0.00 -0.03 -0.05 0.01 20 1 -0.02 0.04 0.00 -0.05 0.11 -0.01 -0.41 0.89 -0.08 40 41 42 A A A Frequencies -- 1476.9286 1488.5600 1492.1019 Red. masses -- 1.0883 1.0632 1.0417 Frc consts -- 1.3987 1.3881 1.3665 IR Inten -- 7.5922 6.5866 10.4539 Atom AN X Y Z X Y Z X Y Z 1 1 0.01 0.01 -0.01 -0.03 -0.04 0.01 0.38 0.50 0.18 2 6 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.03 -0.03 3 1 -0.02 -0.01 0.01 0.06 0.05 -0.03 0.11 -0.36 0.22 4 1 -0.01 0.02 0.01 0.04 -0.07 -0.07 -0.35 0.47 0.06 5 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.03 -0.01 6 1 0.00 0.00 0.00 0.00 -0.01 0.01 0.04 0.05 -0.07 7 6 0.01 0.01 0.00 -0.02 0.01 0.00 0.01 0.00 0.00 8 1 -0.01 -0.01 -0.01 0.00 0.01 0.00 0.00 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 0.07 -0.01 -0.01 -0.17 -0.02 0.04 -0.02 0.00 0.01 11 6 0.05 0.02 -0.06 0.01 -0.04 0.00 0.00 0.00 0.00 12 1 0.13 0.20 -0.10 -0.32 0.56 0.04 -0.03 0.05 0.01 13 1 -0.07 -0.54 0.37 -0.34 -0.06 -0.39 -0.03 0.01 -0.05 14 1 -0.39 0.23 0.53 0.36 0.17 0.31 0.05 0.01 0.02 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 -0.02 0.03 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 -0.01 0.00 0.00 0.00 0.00 -0.03 0.07 -0.01 43 44 45 A A A Frequencies -- 1505.4700 3010.6941 3020.2063 Red. masses -- 1.0674 1.0467 1.0804 Frc consts -- 1.4254 5.5899 5.8063 IR Inten -- 1.6915 14.6533 5.5639 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.05 0.44 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.05 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.68 0.04 -0.05 0.00 0.00 0.00 0.00 0.01 0.01 4 1 0.09 -0.19 -0.51 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 6 1 0.09 -0.01 0.00 0.00 -0.01 -0.02 -0.01 -0.12 -0.17 7 6 0.03 0.00 0.00 0.00 0.00 -0.01 -0.01 0.05 -0.06 8 1 -0.06 -0.03 -0.01 0.01 -0.06 0.07 0.15 -0.62 0.73 9 6 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.08 0.00 -0.02 0.00 0.00 0.00 0.00 0.02 0.00 11 6 0.01 0.00 0.00 -0.04 -0.02 -0.04 0.00 0.00 0.00 12 1 0.02 -0.04 0.00 0.32 0.13 0.80 -0.03 -0.01 -0.07 13 1 0.03 0.00 0.03 0.20 -0.17 -0.18 -0.02 0.02 0.02 14 1 -0.04 -0.01 -0.02 -0.05 0.32 -0.16 0.00 -0.03 0.01 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 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 3040.1042 3070.3633 3072.5473 Red. masses -- 1.0848 1.0352 1.0858 Frc consts -- 5.9073 5.7501 6.0395 IR Inten -- 30.2920 11.8423 15.8965 Atom AN X Y Z X Y Z X Y Z 1 1 0.04 -0.03 0.00 -0.46 0.33 0.01 -0.01 0.01 0.00 2 6 0.00 0.01 0.00 0.00 -0.03 0.04 0.00 0.00 0.00 3 1 0.00 -0.02 -0.02 -0.02 -0.34 -0.46 0.00 -0.01 -0.01 4 1 -0.05 -0.03 0.00 0.49 0.34 -0.01 0.01 0.01 0.00 5 6 -0.01 -0.05 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.08 0.55 0.79 0.00 0.02 0.04 0.00 0.00 0.00 7 6 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.03 -0.14 0.16 0.00 -0.01 0.01 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.03 0.08 12 1 0.00 0.00 0.00 0.00 0.00 0.01 -0.17 -0.08 -0.41 13 1 0.00 0.00 0.00 -0.01 0.01 0.01 0.30 -0.24 -0.22 14 1 0.00 0.00 0.00 0.00 -0.02 0.01 -0.08 0.70 -0.31 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.01 0.00 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 -- 3121.5552 3149.7265 3153.7528 Red. masses -- 1.1014 1.1023 1.1031 Frc consts -- 6.3234 6.4430 6.4643 IR Inten -- 18.0488 15.7680 9.7458 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 0.61 -0.45 0.00 -0.25 0.17 -0.01 2 6 0.00 0.00 0.00 -0.09 0.01 0.01 -0.01 -0.08 -0.05 3 1 0.00 0.00 0.00 -0.02 -0.05 -0.08 0.03 0.46 0.67 4 1 0.00 0.00 0.00 0.51 0.37 -0.02 0.40 0.27 -0.02 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 0.01 0.04 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 0.10 0.00 0.00 0.04 0.00 0.00 -0.03 0.00 11 6 -0.05 0.07 0.02 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.04 0.01 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.56 -0.44 -0.44 -0.01 0.01 0.01 0.00 0.00 0.00 14 1 0.05 -0.47 0.23 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 -- 3197.1799 3771.1287 3831.4612 Red. masses -- 1.0887 1.0678 1.0685 Frc consts -- 6.5570 8.9472 9.2416 IR Inten -- 15.3730 58.7482 43.9357 Atom AN X Y Z X Y Z X Y Z 1 1 -0.04 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.00 0.01 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 -0.08 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.03 0.99 0.07 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.06 0.04 0.04 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.05 -0.03 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 -0.05 -0.03 -0.02 17 1 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.80 0.50 0.32 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 0.06 0.02 -0.01 0.00 0.00 0.00 20 1 0.00 0.00 0.00 -0.92 -0.36 0.14 -0.01 -0.01 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 1 and mass 1.00783 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 8 and mass 15.99491 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 1 and mass 1.00783 Molecular mass: 135.06573 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 863.240521587.236741829.59008 X 0.99976 0.00575 -0.02120 Y -0.00717 0.99769 -0.06756 Z 0.02076 0.06770 0.99749 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.10034 0.05457 0.04734 Rotational constants (GHZ): 2.09066 1.13703 0.98642 Zero-point vibrational energy 428237.9 (Joules/Mol) 102.35131 (Kcal/Mol) Warning -- explicit consideration of 17 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 78.23 110.23 131.23 181.77 210.47 (Kelvin) 260.73 279.71 328.62 366.20 384.45 434.17 507.39 594.77 624.69 637.22 727.70 830.79 956.53 1220.51 1308.31 1369.60 1398.24 1435.62 1461.52 1473.55 1537.19 1586.40 1659.06 1679.65 1719.70 1852.70 1910.95 1963.54 1976.27 2022.32 2026.54 2051.42 2064.23 2080.14 2124.97 2141.70 2146.80 2166.03 4331.71 4345.40 4374.03 4417.56 4420.70 4491.22 4531.75 4537.54 4600.02 5425.81 5512.61 Zero-point correction= 0.163107 (Hartree/Particle) Thermal correction to Energy= 0.174905 Thermal correction to Enthalpy= 0.175849 Thermal correction to Gibbs Free Energy= 0.125058 Sum of electronic and zero-point Energies= -497.673228 Sum of electronic and thermal Energies= -497.661430 Sum of electronic and thermal Enthalpies= -497.660486 Sum of electronic and thermal Free Energies= -497.711277 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 109.754 40.936 106.898 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.614 Rotational 0.889 2.981 29.307 Vibrational 107.977 34.974 35.600 Vibration 1 0.596 1.976 4.652 Vibration 2 0.599 1.965 3.976 Vibration 3 0.602 1.955 3.634 Vibration 4 0.611 1.927 3.001 Vibration 5 0.617 1.907 2.720 Vibration 6 0.630 1.865 2.316 Vibration 7 0.635 1.848 2.185 Vibration 8 0.651 1.798 1.891 Vibration 9 0.665 1.755 1.699 Vibration 10 0.672 1.733 1.614 Vibration 11 0.694 1.670 1.407 Vibration 12 0.729 1.570 1.154 Vibration 13 0.777 1.441 0.915 Vibration 14 0.795 1.396 0.845 Vibration 15 0.803 1.377 0.818 Vibration 16 0.861 1.237 0.644 Vibration 17 0.934 1.080 0.490 Q Log10(Q) Ln(Q) Total Bot 0.300120D-57 -57.522705 -132.450923 Total V=0 0.317130D+18 17.501237 40.298087 Vib (Bot) 0.429123D-71 -71.367418 -164.329553 Vib (Bot) 1 0.380009D+01 0.579793 1.335024 Vib (Bot) 2 0.268951D+01 0.429673 0.989359 Vib (Bot) 3 0.225369D+01 0.352894 0.812569 Vib (Bot) 4 0.161514D+01 0.208210 0.479420 Vib (Bot) 5 0.138758D+01 0.142257 0.327559 Vib (Bot) 6 0.110788D+01 0.044493 0.102449 Vib (Bot) 7 0.102782D+01 0.011918 0.027442 Vib (Bot) 8 0.862939D+00 -0.064020 -0.147411 Vib (Bot) 9 0.765159D+00 -0.116248 -0.267672 Vib (Bot) 10 0.724286D+00 -0.140090 -0.322570 Vib (Bot) 11 0.629588D+00 -0.200944 -0.462690 Vib (Bot) 12 0.522265D+00 -0.282109 -0.649581 Vib (Bot) 13 0.426895D+00 -0.369679 -0.851216 Vib (Bot) 14 0.399988D+00 -0.397953 -0.916320 Vib (Bot) 15 0.389427D+00 -0.409574 -0.943079 Vib (Bot) 16 0.323280D+00 -0.490421 -1.129237 Vib (Bot) 17 0.264577D+00 -0.577448 -1.329624 Vib (V=0) 0.453444D+04 3.656524 8.419457 Vib (V=0) 1 0.433284D+01 0.636773 1.466223 Vib (V=0) 2 0.323559D+01 0.509954 1.174212 Vib (V=0) 3 0.280849D+01 0.448473 1.032646 Vib (V=0) 4 0.219076D+01 0.340595 0.784249 Vib (V=0) 5 0.197491D+01 0.295548 0.680524 Vib (V=0) 6 0.171548D+01 0.234387 0.539695 Vib (V=0) 7 0.164299D+01 0.215634 0.496516 Vib (V=0) 8 0.149733D+01 0.175317 0.403682 Vib (V=0) 9 0.141404D+01 0.150461 0.346450 Vib (V=0) 10 0.138011D+01 0.139913 0.322162 Vib (V=0) 11 0.130398D+01 0.115270 0.265420 Vib (V=0) 12 0.122302D+01 0.087434 0.201325 Vib (V=0) 13 0.115745D+01 0.063502 0.146219 Vib (V=0) 14 0.114031D+01 0.057021 0.131296 Vib (V=0) 15 0.113376D+01 0.054522 0.125541 Vib (V=0) 16 0.109541D+01 0.039576 0.091126 Vib (V=0) 17 0.106569D+01 0.027629 0.063619 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.616983D+08 7.790273 17.937766 Rotational 0.566774D+06 5.753410 13.247716 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000003932 0.000002329 -0.000002959 2 6 -0.000008348 0.000002983 0.000009599 3 1 -0.000000181 0.000000644 -0.000001744 4 1 0.000001604 -0.000002508 0.000000289 5 6 0.000020719 -0.000001241 0.000002878 6 1 -0.000001522 0.000001502 -0.000000650 7 6 0.000002516 -0.000031180 0.000024256 8 1 -0.000000396 0.000004130 -0.000002478 9 6 -0.000001535 0.000009467 -0.000007209 10 1 0.000000866 -0.000000851 0.000000736 11 6 -0.000003673 -0.000001402 0.000002567 12 1 0.000002465 0.000001900 -0.000001539 13 1 0.000002889 0.000001355 -0.000001295 14 1 -0.000000223 0.000002446 -0.000000885 15 8 -0.000013986 0.000004498 -0.000015974 16 8 0.000003983 0.000001156 0.000007539 17 1 -0.000000397 -0.000003731 -0.000000058 18 8 -0.000009180 0.000025284 -0.000012441 19 8 0.000005367 -0.000024200 -0.000002926 20 1 -0.000004900 0.000007421 0.000002293 ------------------------------------------------------------------- Cartesian Forces: Max 0.000031180 RMS 0.000008747 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000016168 RMS 0.000004428 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 --- 0.00040 0.00114 0.00161 0.00554 0.00625 Eigenvalues --- 0.00646 0.01039 0.01421 0.02701 0.04096 Eigenvalues --- 0.04245 0.04435 0.04549 0.05500 0.05622 Eigenvalues --- 0.05807 0.06290 0.06658 0.07556 0.11205 Eigenvalues --- 0.12054 0.12438 0.13413 0.13657 0.14088 Eigenvalues --- 0.14843 0.16121 0.17185 0.18047 0.18899 Eigenvalues --- 0.19734 0.20132 0.21397 0.25907 0.28051 Eigenvalues --- 0.29175 0.30423 0.31110 0.32118 0.32576 Eigenvalues --- 0.33239 0.33583 0.33926 0.34180 0.34539 Eigenvalues --- 0.34603 0.35031 0.35127 0.36041 0.36175 Eigenvalues --- 0.42551 0.45246 0.51053 0.52636 Angle between quadratic step and forces= 78.65 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00037543 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05699 0.00000 0.00000 0.00001 0.00001 2.05700 R2 2.05669 0.00000 0.00000 0.00001 0.00001 2.05670 R3 2.05645 0.00000 0.00000 0.00000 0.00000 2.05645 R4 2.86515 -0.00001 0.00000 -0.00002 -0.00002 2.86513 R5 2.06878 0.00000 0.00000 -0.00001 -0.00001 2.06877 R6 2.89512 -0.00001 0.00000 -0.00006 -0.00006 2.89506 R7 2.70267 0.00001 0.00000 0.00006 0.00006 2.70273 R8 2.07160 0.00000 0.00000 0.00000 0.00000 2.07160 R9 2.80270 0.00000 0.00000 -0.00004 -0.00004 2.80266 R10 2.70948 0.00002 0.00000 0.00011 0.00011 2.70959 R11 2.04395 0.00000 0.00000 0.00001 0.00001 2.04396 R12 2.80016 0.00000 0.00000 0.00000 0.00000 2.80015 R13 2.07101 0.00000 0.00000 0.00001 0.00001 2.07102 R14 2.05919 0.00000 0.00000 0.00001 0.00001 2.05920 R15 2.06370 0.00000 0.00000 -0.00001 -0.00001 2.06369 R16 2.69473 0.00000 0.00000 0.00002 0.00002 2.69476 R17 1.81882 0.00000 0.00000 0.00000 0.00000 1.81883 R18 2.69108 -0.00002 0.00000 -0.00007 -0.00007 2.69102 R19 1.82602 0.00000 0.00000 0.00000 0.00000 1.82602 A1 1.88610 0.00000 0.00000 -0.00006 -0.00006 1.88603 A2 1.89670 0.00000 0.00000 0.00003 0.00003 1.89673 A3 1.92000 0.00000 0.00000 0.00002 0.00002 1.92002 A4 1.90679 0.00000 0.00000 0.00000 0.00000 1.90679 A5 1.92694 0.00000 0.00000 -0.00003 -0.00003 1.92691 A6 1.92657 0.00000 0.00000 0.00004 0.00004 1.92662 A7 1.93308 0.00000 0.00000 0.00003 0.00003 1.93311 A8 1.98325 0.00000 0.00000 0.00002 0.00002 1.98328 A9 1.82336 0.00000 0.00000 -0.00005 -0.00005 1.82331 A10 1.89536 0.00000 0.00000 0.00003 0.00003 1.89539 A11 1.89157 0.00000 0.00000 -0.00003 -0.00003 1.89154 A12 1.93491 0.00000 0.00000 -0.00002 -0.00002 1.93489 A13 1.89771 0.00000 0.00000 0.00003 0.00003 1.89773 A14 1.97036 0.00001 0.00000 0.00009 0.00009 1.97045 A15 1.93235 -0.00001 0.00000 -0.00008 -0.00008 1.93227 A16 1.91963 0.00000 0.00000 0.00002 0.00002 1.91965 A17 1.85895 0.00000 0.00000 -0.00007 -0.00007 1.85888 A18 1.88166 0.00000 0.00000 0.00001 0.00001 1.88166 A19 2.08534 0.00000 0.00000 0.00001 0.00001 2.08535 A20 2.10512 0.00000 0.00000 0.00002 0.00002 2.10515 A21 2.09167 0.00000 0.00000 -0.00003 -0.00003 2.09165 A22 1.94344 0.00000 0.00000 0.00001 0.00001 1.94346 A23 1.94715 0.00000 0.00000 0.00001 0.00001 1.94715 A24 1.93986 0.00000 0.00000 0.00001 0.00001 1.93987 A25 1.87565 0.00000 0.00000 -0.00005 -0.00005 1.87560 A26 1.85263 0.00000 0.00000 0.00001 0.00001 1.85264 A27 1.90141 0.00000 0.00000 0.00001 0.00001 1.90142 A28 1.89581 -0.00001 0.00000 -0.00004 -0.00004 1.89577 A29 1.76370 0.00000 0.00000 -0.00002 -0.00002 1.76369 A30 1.90851 0.00000 0.00000 0.00001 0.00001 1.90852 A31 1.78528 0.00002 0.00000 0.00008 0.00008 1.78537 D1 -1.09367 0.00000 0.00000 -0.00096 -0.00096 -1.09463 D2 1.04529 0.00000 0.00000 -0.00088 -0.00088 1.04441 D3 -3.12681 0.00000 0.00000 -0.00092 -0.00092 -3.12773 D4 3.10941 0.00000 0.00000 -0.00088 -0.00088 3.10853 D5 -1.03481 0.00000 0.00000 -0.00079 -0.00079 -1.03561 D6 1.07627 0.00000 0.00000 -0.00084 -0.00084 1.07543 D7 0.99934 0.00000 0.00000 -0.00089 -0.00089 0.99845 D8 3.13830 0.00000 0.00000 -0.00080 -0.00080 3.13749 D9 -1.03381 0.00000 0.00000 -0.00085 -0.00085 -1.03465 D10 2.97252 0.00000 0.00000 -0.00012 -0.00012 2.97240 D11 -1.17540 0.00000 0.00000 -0.00002 -0.00002 -1.17542 D12 0.93603 0.00000 0.00000 -0.00001 -0.00001 0.93602 D13 -1.15104 0.00000 0.00000 -0.00004 -0.00004 -1.15108 D14 0.98422 0.00000 0.00000 0.00006 0.00006 0.98428 D15 3.09565 0.00000 0.00000 0.00007 0.00007 3.09572 D16 0.92525 0.00000 0.00000 -0.00006 -0.00006 0.92518 D17 3.06051 0.00000 0.00000 0.00004 0.00004 3.06055 D18 -1.11125 0.00001 0.00000 0.00005 0.00005 -1.11119 D19 2.95774 0.00000 0.00000 -0.00016 -0.00016 2.95758 D20 0.89602 0.00000 0.00000 -0.00015 -0.00015 0.89587 D21 -1.18255 0.00000 0.00000 -0.00017 -0.00017 -1.18272 D22 -0.01962 0.00000 0.00000 0.00028 0.00028 -0.01933 D23 3.07278 0.00000 0.00000 0.00037 0.00037 3.07315 D24 2.10331 0.00000 0.00000 0.00040 0.00040 2.10371 D25 -1.08748 0.00000 0.00000 0.00048 0.00048 -1.08700 D26 -2.15963 0.00000 0.00000 0.00032 0.00032 -2.15931 D27 0.93277 0.00000 0.00000 0.00041 0.00041 0.93317 D28 1.49819 0.00000 0.00000 0.00004 0.00004 1.49823 D29 -0.56209 0.00000 0.00000 0.00009 0.00009 -0.56200 D30 -2.62181 0.00000 0.00000 0.00011 0.00011 -2.62171 D31 -1.46456 0.00000 0.00000 -0.00059 -0.00059 -1.46514 D32 2.72307 0.00000 0.00000 -0.00054 -0.00054 2.72253 D33 0.59708 0.00000 0.00000 -0.00056 -0.00056 0.59652 D34 1.62766 0.00000 0.00000 -0.00051 -0.00051 1.62716 D35 -0.46789 0.00000 0.00000 -0.00046 -0.00046 -0.46835 D36 -2.59389 0.00000 0.00000 -0.00048 -0.00048 -2.59436 D37 -1.91972 0.00000 0.00000 0.00001 0.00001 -1.91971 D38 -1.27417 0.00000 0.00000 0.00011 0.00011 -1.27406 Item Value Threshold Converged? 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233,0.00000296,0.00000835,-0.00000298,-0.00000960,0.00000018,-0.000000 64,0.00000174,-0.00000160,0.00000251,-0.00000029,-0.00002072,0.0000012 4,-0.00000288,0.00000152,-0.00000150,0.00000065,-0.00000252,0.00003118 ,-0.00002426,0.00000040,-0.00000413,0.00000248,0.00000153,-0.00000947, 0.00000721,-0.00000087,0.00000085,-0.00000074,0.00000367,0.00000140,-0 .00000257,-0.00000247,-0.00000190,0.00000154,-0.00000289,-0.00000136,0 .00000129,0.00000022,-0.00000245,0.00000089,0.00001399,-0.00000450,0.0 0001597,-0.00000398,-0.00000116,-0.00000754,0.00000040,0.00000373,0.00 000006,0.00000918,-0.00002528,0.00001244,-0.00000537,0.00002420,0.0000 0293,0.00000490,-0.00000742,-0.00000229\\\@ IT IS WELL TO REMEMBER THAT MAN IS A PART OF NATURE AND THAT HIS WORKS, WHATEVER THEY MAY BE, ARE NO MORE "UNNATURAL" THAN THE FLIGHT OF AN EAGLE OR THE PASSAGE OF A TORNADO. -- CHARLES MCCARRY IN "THE GREAT SOUTHWEST" Job cpu time: 2 days 19 hours 11 minutes 55.4 seconds. File lengths (MBytes): RWF= 1054 Int= 0 D2E= 0 Chk= 44 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 24 17:41:00 2017.