Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/8204124/Gau-45004.inp" -scrdir="/scratch/8204124/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 45009. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 25-Nov-2017 ****************************************** %mem=24gb %nprocshared=8 Will use up to 8 processors via shared memory. %chk=23-hp-ss-avtz-16ooh-15-p408.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 0.35611 -2.75308 -0.37597 6 1.18931 -2.06047 -0.20937 1 1.50233 -2.13637 0.83651 1 2.02623 -2.36363 -0.84635 6 0.76544 -0.63381 -0.54183 1 0.55373 -0.54548 -1.61524 6 -0.47444 -0.17016 0.25858 1 -0.39728 -0.51773 1.29899 6 -1.76459 -0.61174 -0.33612 1 -1.81228 -0.75789 -1.41342 6 -3.03995 -0.54032 0.43299 1 -2.89015 -0.77059 1.49583 1 -3.79282 -1.2283 0.03028 1 -3.47508 0.47302 0.38872 8 1.84927 0.305 -0.41006 8 2.23146 0.4015 0.99069 1 1.61853 1.10638 1.28611 8 -0.42465 1.2764 0.49145 8 -0.4391 1.96751 -0.788 1 0.5203 1.98925 -0.98371 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0962 estimate D2E/DX2 ! ! R2 R(2,3) 1.0943 estimate D2E/DX2 ! ! R3 R(2,4) 1.0946 estimate D2E/DX2 ! ! R4 R(2,5) 1.525 estimate D2E/DX2 ! ! R5 R(5,6) 1.0976 estimate D2E/DX2 ! ! R6 R(5,7) 1.5469 estimate D2E/DX2 ! ! R7 R(5,15) 1.4399 estimate D2E/DX2 ! ! R8 R(7,8) 1.0996 estimate D2E/DX2 ! ! R9 R(7,9) 1.4877 estimate D2E/DX2 ! ! R10 R(7,18) 1.466 estimate D2E/DX2 ! ! R11 R(9,10) 1.0882 estimate D2E/DX2 ! ! R12 R(9,11) 1.491 estimate D2E/DX2 ! ! R13 R(11,12) 1.0978 estimate D2E/DX2 ! ! R14 R(11,13) 1.0965 estimate D2E/DX2 ! ! R15 R(11,14) 1.1037 estimate D2E/DX2 ! ! R16 R(15,16) 1.4552 estimate D2E/DX2 ! ! R17 R(16,17) 0.9797 estimate D2E/DX2 ! ! R18 R(18,19) 1.4542 estimate D2E/DX2 ! ! R19 R(19,20) 0.9794 estimate D2E/DX2 ! ! A1 A(1,2,3) 108.5922 estimate D2E/DX2 ! ! A2 A(1,2,4) 108.5254 estimate D2E/DX2 ! ! A3 A(1,2,5) 110.285 estimate D2E/DX2 ! ! A4 A(3,2,4) 108.5575 estimate D2E/DX2 ! ! A5 A(3,2,5) 110.655 estimate D2E/DX2 ! ! A6 A(4,2,5) 110.1674 estimate D2E/DX2 ! ! A7 A(2,5,6) 110.0039 estimate D2E/DX2 ! ! A8 A(2,5,7) 112.9781 estimate D2E/DX2 ! ! A9 A(2,5,15) 112.3823 estimate D2E/DX2 ! ! A10 A(6,5,7) 109.1043 estimate D2E/DX2 ! ! A11 A(6,5,15) 100.4981 estimate D2E/DX2 ! ! A12 A(7,5,15) 111.1331 estimate D2E/DX2 ! ! A13 A(5,7,8) 109.7897 estimate D2E/DX2 ! ! A14 A(5,7,9) 113.5342 estimate D2E/DX2 ! ! A15 A(5,7,18) 110.5308 estimate D2E/DX2 ! ! A16 A(8,7,9) 110.1974 estimate D2E/DX2 ! ! A17 A(8,7,18) 99.1613 estimate D2E/DX2 ! ! A18 A(9,7,18) 112.6957 estimate D2E/DX2 ! ! A19 A(7,9,10) 118.2688 estimate D2E/DX2 ! ! A20 A(7,9,11) 121.4246 estimate D2E/DX2 ! ! A21 A(10,9,11) 118.6592 estimate D2E/DX2 ! ! A22 A(9,11,12) 111.8785 estimate D2E/DX2 ! ! A23 A(9,11,13) 111.58 estimate D2E/DX2 ! ! A24 A(9,11,14) 111.1317 estimate D2E/DX2 ! ! A25 A(12,11,13) 108.5214 estimate D2E/DX2 ! ! A26 A(12,11,14) 106.5719 estimate D2E/DX2 ! ! A27 A(13,11,14) 106.8968 estimate D2E/DX2 ! ! A28 A(5,15,16) 109.2095 estimate D2E/DX2 ! ! A29 A(15,16,17) 100.0009 estimate D2E/DX2 ! ! A30 A(7,18,19) 109.1982 estimate D2E/DX2 ! ! A31 A(18,19,20) 100.173 estimate D2E/DX2 ! ! D1 D(1,2,5,6) -65.6806 estimate D2E/DX2 ! ! D2 D(1,2,5,7) 56.5066 estimate D2E/DX2 ! ! D3 D(1,2,5,15) -176.7573 estimate D2E/DX2 ! ! D4 D(3,2,5,6) 174.1476 estimate D2E/DX2 ! ! D5 D(3,2,5,7) -63.6653 estimate D2E/DX2 ! ! D6 D(3,2,5,15) 63.0709 estimate D2E/DX2 ! ! D7 D(4,2,5,6) 54.0954 estimate D2E/DX2 ! ! D8 D(4,2,5,7) 176.2826 estimate D2E/DX2 ! ! D9 D(4,2,5,15) -56.9813 estimate D2E/DX2 ! ! D10 D(2,5,7,8) 41.0146 estimate D2E/DX2 ! ! D11 D(2,5,7,9) -82.8287 estimate D2E/DX2 ! ! D12 D(2,5,7,18) 149.4017 estimate D2E/DX2 ! ! D13 D(6,5,7,8) 163.7045 estimate D2E/DX2 ! ! D14 D(6,5,7,9) 39.8612 estimate D2E/DX2 ! ! D15 D(6,5,7,18) -87.9085 estimate D2E/DX2 ! ! D16 D(15,5,7,8) -86.3816 estimate D2E/DX2 ! ! D17 D(15,5,7,9) 149.7751 estimate D2E/DX2 ! ! D18 D(15,5,7,18) 22.0054 estimate D2E/DX2 ! ! D19 D(2,5,15,16) -66.6485 estimate D2E/DX2 ! ! D20 D(6,5,15,16) 176.4432 estimate D2E/DX2 ! ! D21 D(7,5,15,16) 61.0716 estimate D2E/DX2 ! ! D22 D(5,7,9,10) -28.9641 estimate D2E/DX2 ! ! D23 D(5,7,9,11) 165.8639 estimate D2E/DX2 ! ! D24 D(8,7,9,10) -152.5853 estimate D2E/DX2 ! ! D25 D(8,7,9,11) 42.2427 estimate D2E/DX2 ! ! D26 D(18,7,9,10) 97.6756 estimate D2E/DX2 ! ! D27 D(18,7,9,11) -67.4964 estimate D2E/DX2 ! ! D28 D(5,7,18,19) 61.6361 estimate D2E/DX2 ! ! D29 D(8,7,18,19) 176.888 estimate D2E/DX2 ! ! D30 D(9,7,18,19) -66.5917 estimate D2E/DX2 ! ! D31 D(7,9,11,12) -36.3967 estimate D2E/DX2 ! ! D32 D(7,9,11,13) -158.196 estimate D2E/DX2 ! ! D33 D(7,9,11,14) 82.5973 estimate D2E/DX2 ! ! D34 D(10,9,11,12) 158.4874 estimate D2E/DX2 ! ! D35 D(10,9,11,13) 36.6881 estimate D2E/DX2 ! ! D36 D(10,9,11,14) -82.5186 estimate D2E/DX2 ! ! D37 D(5,15,16,17) -88.0673 estimate D2E/DX2 ! ! D38 D(7,18,19,20) -87.8633 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 0.356108 -2.753080 -0.375970 2 6 0 1.189309 -2.060473 -0.209369 3 1 0 1.502325 -2.136372 0.836505 4 1 0 2.026231 -2.363632 -0.846347 5 6 0 0.765441 -0.633805 -0.541830 6 1 0 0.553733 -0.545480 -1.615242 7 6 0 -0.474442 -0.170157 0.258582 8 1 0 -0.397275 -0.517734 1.298987 9 6 0 -1.764593 -0.611735 -0.336115 10 1 0 -1.812277 -0.757890 -1.413420 11 6 0 -3.039954 -0.540315 0.432986 12 1 0 -2.890154 -0.770587 1.495826 13 1 0 -3.792816 -1.228298 0.030283 14 1 0 -3.475082 0.473019 0.388721 15 8 0 1.849267 0.304998 -0.410059 16 8 0 2.231462 0.401504 0.990692 17 1 0 1.618530 1.106385 1.286114 18 8 0 -0.424650 1.276401 0.491452 19 8 0 -0.439102 1.967513 -0.787995 20 1 0 0.520295 1.989245 -0.983707 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.096214 0.000000 3 H 1.778830 1.094346 0.000000 4 H 1.778267 1.094571 1.777109 0.000000 5 C 2.164807 1.524984 2.168067 2.162088 0.000000 6 H 2.539360 2.162323 3.072756 2.462748 1.097650 7 C 2.786388 2.561316 2.847386 3.505077 1.546913 8 H 2.893067 2.678139 2.538180 3.726014 2.180364 9 C 3.014020 3.292483 3.791083 4.207116 2.538479 10 H 3.123936 3.486543 4.236621 4.199300 2.723912 11 C 4.133277 4.539842 4.831410 5.534203 3.929381 12 H 4.239353 4.605813 4.646929 5.674012 4.187377 13 H 4.438871 5.056829 5.432597 5.993227 4.632326 14 H 5.066605 5.341614 5.637731 6.311610 4.480292 15 O 3.403311 2.463996 2.763074 2.709843 1.439928 16 O 3.916136 2.930454 2.645039 3.326080 2.360022 17 H 4.387676 3.528412 3.275840 4.093242 2.664095 18 O 4.195083 3.772366 3.934376 4.587632 2.476464 19 O 4.804802 4.383058 4.821827 4.983983 2.877217 20 H 4.783926 4.177008 4.615005 4.608063 2.671281 6 7 8 9 10 6 H 0.000000 7 C 2.170075 0.000000 8 H 3.065602 1.099640 0.000000 9 C 2.648621 1.487664 2.133531 0.000000 10 H 2.384083 2.220546 3.068722 1.088219 0.000000 11 C 4.136406 2.597939 2.781047 1.491027 2.227946 12 H 4.646480 2.779740 2.513389 2.155952 3.102530 13 H 4.697497 3.490471 3.693807 2.151299 2.495616 14 H 4.613519 3.071555 3.359028 2.151244 2.743678 15 O 1.963208 2.464240 2.940183 3.729055 3.942508 16 O 3.240748 2.860891 2.801839 4.330765 4.845180 17 H 3.504328 2.658179 2.588706 4.126631 4.746940 18 O 2.952057 1.466028 1.967685 2.458734 3.113260 19 O 2.825808 2.380379 3.245566 2.934901 3.115219 20 H 2.612429 2.682499 3.512488 3.522100 3.629366 11 12 13 14 15 11 C 0.000000 12 H 1.097768 0.000000 13 H 1.096491 1.781043 0.000000 14 H 1.103695 1.764760 1.767459 0.000000 15 O 5.032868 5.220287 5.863275 5.386555 0.000000 16 O 5.383854 5.278249 6.314314 5.738652 1.455160 17 H 5.014072 4.888275 6.025821 5.210696 1.890096 18 O 3.184916 3.358219 4.222646 3.156123 2.631928 19 O 3.813716 4.326741 4.704273 3.582645 2.853669 20 H 4.591412 5.039436 5.475736 4.488378 2.220794 16 17 18 19 20 16 O 0.000000 17 H 0.979703 0.000000 18 O 2.840707 2.198858 0.000000 19 O 3.570437 3.045869 1.454245 0.000000 20 H 3.057330 2.671638 1.891339 0.979397 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 -0.356108 2.753080 -0.375970 2 6 0 -1.189309 2.060473 -0.209369 3 1 0 -1.502325 2.136372 0.836505 4 1 0 -2.026231 2.363632 -0.846347 5 6 0 -0.765441 0.633805 -0.541830 6 1 0 -0.553733 0.545480 -1.615242 7 6 0 0.474442 0.170157 0.258582 8 1 0 0.397275 0.517734 1.298987 9 6 0 1.764593 0.611735 -0.336115 10 1 0 1.812277 0.757890 -1.413420 11 6 0 3.039954 0.540315 0.432986 12 1 0 2.890154 0.770587 1.495826 13 1 0 3.792816 1.228298 0.030283 14 1 0 3.475082 -0.473019 0.388721 15 8 0 -1.849267 -0.304998 -0.410059 16 8 0 -2.231462 -0.401504 0.990692 17 1 0 -1.618530 -1.106385 1.286114 18 8 0 0.424650 -1.276401 0.491452 19 8 0 0.439102 -1.967513 -0.787995 20 1 0 -0.520295 -1.989245 -0.983707 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1424736 1.2120747 0.9260564 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 507.8773321142 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 = 507.8654933827 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.14D-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) = -497.835964535 A.U. after 17 cycles NFock= 17 Conv=0.42D-08 -V/T= 2.0064 = 0.0000 = 0.0000 = 0.5000 = 0.7550 S= 0.5025 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7550, after 0.7500 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.32437 -19.32397 -19.31247 -19.31145 -10.35934 Alpha occ. eigenvalues -- -10.35901 -10.31521 -10.29238 -10.28866 -1.23517 Alpha occ. eigenvalues -- -1.21699 -1.02676 -1.01494 -0.90018 -0.85863 Alpha occ. eigenvalues -- -0.79148 -0.71828 -0.69226 -0.62635 -0.59780 Alpha occ. eigenvalues -- -0.58974 -0.58492 -0.57249 -0.53487 -0.51732 Alpha occ. eigenvalues -- -0.50791 -0.49247 -0.49143 -0.48309 -0.46879 Alpha occ. eigenvalues -- -0.45810 -0.43345 -0.39781 -0.39237 -0.38454 Alpha occ. eigenvalues -- -0.36256 -0.29934 Alpha virt. eigenvalues -- 0.02774 0.03357 0.03734 0.04078 0.05115 Alpha virt. eigenvalues -- 0.05385 0.05735 0.05990 0.06255 0.07726 Alpha virt. eigenvalues -- 0.08034 0.08715 0.08993 0.10253 0.11037 Alpha virt. eigenvalues -- 0.11212 0.11553 0.11799 0.12208 0.12421 Alpha virt. eigenvalues -- 0.12919 0.13945 0.14389 0.14503 0.14851 Alpha virt. eigenvalues -- 0.15344 0.15764 0.16100 0.16668 0.17501 Alpha virt. eigenvalues -- 0.18289 0.19114 0.19538 0.19807 0.20273 Alpha virt. eigenvalues -- 0.20920 0.21403 0.21763 0.22070 0.22907 Alpha virt. eigenvalues -- 0.23583 0.23859 0.24289 0.24848 0.25588 Alpha virt. eigenvalues -- 0.25836 0.26380 0.26641 0.26942 0.27662 Alpha virt. eigenvalues -- 0.27917 0.28292 0.29424 0.29826 0.30010 Alpha virt. eigenvalues -- 0.30752 0.31318 0.31610 0.31838 0.32513 Alpha virt. eigenvalues -- 0.33573 0.33798 0.33851 0.34465 0.35192 Alpha virt. eigenvalues -- 0.35624 0.36263 0.37030 0.37248 0.37759 Alpha virt. eigenvalues -- 0.38260 0.38594 0.38792 0.39193 0.40045 Alpha virt. eigenvalues -- 0.40526 0.41272 0.41952 0.42245 0.42316 Alpha virt. eigenvalues -- 0.43447 0.43619 0.43987 0.44351 0.44677 Alpha virt. eigenvalues -- 0.45172 0.45894 0.45991 0.46760 0.46943 Alpha virt. eigenvalues -- 0.47615 0.47940 0.48223 0.48741 0.49994 Alpha virt. eigenvalues -- 0.50103 0.50319 0.51018 0.51661 0.51881 Alpha virt. eigenvalues -- 0.52380 0.53233 0.53499 0.54687 0.55255 Alpha virt. eigenvalues -- 0.55932 0.56066 0.56166 0.56809 0.57229 Alpha virt. eigenvalues -- 0.58084 0.58465 0.59048 0.60137 0.60357 Alpha virt. eigenvalues -- 0.60921 0.62039 0.62691 0.63512 0.63781 Alpha virt. eigenvalues -- 0.65390 0.65742 0.66139 0.67621 0.68338 Alpha virt. eigenvalues -- 0.69114 0.70033 0.70986 0.71159 0.72775 Alpha virt. eigenvalues -- 0.73262 0.73479 0.74830 0.75624 0.75767 Alpha virt. eigenvalues -- 0.76439 0.77403 0.77757 0.78038 0.78937 Alpha virt. eigenvalues -- 0.79873 0.80792 0.81203 0.81770 0.82955 Alpha virt. eigenvalues -- 0.83488 0.84287 0.84746 0.84945 0.86114 Alpha virt. eigenvalues -- 0.86734 0.87131 0.87737 0.87992 0.88826 Alpha virt. eigenvalues -- 0.89554 0.89893 0.90291 0.90879 0.92312 Alpha virt. eigenvalues -- 0.92852 0.93315 0.94127 0.94614 0.95987 Alpha virt. eigenvalues -- 0.96461 0.97306 0.97576 0.98115 0.98663 Alpha virt. eigenvalues -- 0.98881 0.99874 1.00723 1.01364 1.01644 Alpha virt. eigenvalues -- 1.02178 1.02744 1.03202 1.03886 1.04599 Alpha virt. eigenvalues -- 1.05041 1.05517 1.06569 1.07035 1.07306 Alpha virt. eigenvalues -- 1.07938 1.08670 1.09042 1.09632 1.10297 Alpha virt. eigenvalues -- 1.11111 1.12580 1.12769 1.13362 1.13920 Alpha virt. eigenvalues -- 1.15058 1.16094 1.16204 1.16582 1.17079 Alpha virt. eigenvalues -- 1.18129 1.18290 1.19826 1.20105 1.21822 Alpha virt. eigenvalues -- 1.22386 1.23130 1.23533 1.23621 1.24442 Alpha virt. eigenvalues -- 1.24923 1.26591 1.27150 1.27597 1.28285 Alpha virt. eigenvalues -- 1.29280 1.29986 1.30823 1.31144 1.31680 Alpha virt. eigenvalues -- 1.32943 1.33489 1.35805 1.35873 1.36711 Alpha virt. eigenvalues -- 1.37174 1.37931 1.38086 1.38665 1.39889 Alpha virt. eigenvalues -- 1.41103 1.41862 1.42281 1.43931 1.44949 Alpha virt. eigenvalues -- 1.45660 1.46153 1.47287 1.48332 1.48995 Alpha virt. eigenvalues -- 1.49591 1.50901 1.51146 1.51812 1.52712 Alpha virt. eigenvalues -- 1.53072 1.54350 1.54971 1.55640 1.56671 Alpha virt. eigenvalues -- 1.57248 1.57540 1.58215 1.58877 1.59097 Alpha virt. eigenvalues -- 1.60295 1.61493 1.61780 1.63029 1.63421 Alpha virt. eigenvalues -- 1.63919 1.64521 1.65503 1.66836 1.67336 Alpha virt. eigenvalues -- 1.67698 1.69469 1.70185 1.70472 1.71005 Alpha virt. eigenvalues -- 1.71668 1.72516 1.73086 1.74001 1.74840 Alpha virt. eigenvalues -- 1.75273 1.76341 1.77350 1.77400 1.78350 Alpha virt. eigenvalues -- 1.79345 1.80669 1.81625 1.83154 1.83164 Alpha virt. eigenvalues -- 1.84583 1.85167 1.85484 1.86198 1.87624 Alpha virt. eigenvalues -- 1.89267 1.90282 1.91294 1.92399 1.94413 Alpha virt. eigenvalues -- 1.95196 1.95531 1.96554 1.97436 1.98661 Alpha virt. eigenvalues -- 1.99575 2.01476 2.02430 2.02977 2.04837 Alpha virt. eigenvalues -- 2.05239 2.06724 2.07972 2.09318 2.09407 Alpha virt. eigenvalues -- 2.11121 2.11285 2.12055 2.13003 2.13111 Alpha virt. eigenvalues -- 2.14410 2.14597 2.15695 2.16073 2.18096 Alpha virt. eigenvalues -- 2.19263 2.21244 2.21780 2.23911 2.25172 Alpha virt. eigenvalues -- 2.25816 2.26135 2.26811 2.27788 2.29590 Alpha virt. eigenvalues -- 2.31476 2.32281 2.34652 2.35450 2.36332 Alpha virt. eigenvalues -- 2.37902 2.38811 2.39545 2.41959 2.42649 Alpha virt. eigenvalues -- 2.44476 2.46768 2.48531 2.49545 2.50425 Alpha virt. eigenvalues -- 2.50846 2.53977 2.54847 2.56565 2.59784 Alpha virt. eigenvalues -- 2.60938 2.63130 2.65372 2.66359 2.67727 Alpha virt. eigenvalues -- 2.69417 2.71834 2.73919 2.74292 2.75175 Alpha virt. eigenvalues -- 2.77159 2.78661 2.80684 2.81167 2.84600 Alpha virt. eigenvalues -- 2.85510 2.86966 2.88515 2.92597 2.93620 Alpha virt. eigenvalues -- 2.93960 2.94903 2.95925 2.98642 3.00362 Alpha virt. eigenvalues -- 3.02669 3.03554 3.04509 3.07449 3.10192 Alpha virt. eigenvalues -- 3.11783 3.13415 3.14028 3.15492 3.16860 Alpha virt. eigenvalues -- 3.18474 3.19764 3.21710 3.22493 3.23625 Alpha virt. eigenvalues -- 3.23912 3.27233 3.28325 3.30186 3.31187 Alpha virt. eigenvalues -- 3.32623 3.34347 3.36341 3.38339 3.39287 Alpha virt. eigenvalues -- 3.40424 3.41429 3.43463 3.44360 3.45779 Alpha virt. eigenvalues -- 3.47090 3.47647 3.48307 3.50410 3.51267 Alpha virt. eigenvalues -- 3.52033 3.53373 3.54848 3.57424 3.58041 Alpha virt. eigenvalues -- 3.58518 3.62190 3.62802 3.64011 3.66149 Alpha virt. eigenvalues -- 3.66752 3.67145 3.68635 3.70776 3.71698 Alpha virt. eigenvalues -- 3.72519 3.73930 3.75210 3.77708 3.78030 Alpha virt. eigenvalues -- 3.78903 3.80007 3.80540 3.81684 3.82596 Alpha virt. eigenvalues -- 3.82827 3.86483 3.87124 3.88084 3.89312 Alpha virt. eigenvalues -- 3.90794 3.91618 3.94020 3.95146 3.97689 Alpha virt. eigenvalues -- 3.98324 3.99131 4.01956 4.02805 4.03983 Alpha virt. eigenvalues -- 4.04346 4.06629 4.07938 4.08491 4.08968 Alpha virt. eigenvalues -- 4.10029 4.11956 4.12350 4.13936 4.15530 Alpha virt. eigenvalues -- 4.16074 4.17687 4.22030 4.22760 4.23683 Alpha virt. eigenvalues -- 4.24659 4.25433 4.28556 4.29159 4.30635 Alpha virt. eigenvalues -- 4.33621 4.34076 4.35187 4.36373 4.39627 Alpha virt. eigenvalues -- 4.40925 4.42465 4.43036 4.44100 4.45273 Alpha virt. eigenvalues -- 4.46550 4.47212 4.48577 4.51384 4.51618 Alpha virt. eigenvalues -- 4.54367 4.55915 4.57837 4.58791 4.59599 Alpha virt. eigenvalues -- 4.60469 4.61320 4.62049 4.64206 4.64364 Alpha virt. eigenvalues -- 4.65103 4.69185 4.70261 4.72670 4.74832 Alpha virt. eigenvalues -- 4.75366 4.76361 4.78609 4.79680 4.81460 Alpha virt. eigenvalues -- 4.82390 4.86571 4.88301 4.89425 4.91448 Alpha virt. eigenvalues -- 4.92785 4.94374 4.96524 4.97271 4.98617 Alpha virt. eigenvalues -- 5.01102 5.03539 5.04739 5.05786 5.06930 Alpha virt. eigenvalues -- 5.07706 5.08391 5.10952 5.13065 5.14158 Alpha virt. eigenvalues -- 5.14267 5.15883 5.17233 5.18325 5.20975 Alpha virt. eigenvalues -- 5.21769 5.23907 5.24371 5.27052 5.29079 Alpha virt. eigenvalues -- 5.32124 5.34599 5.36152 5.38705 5.39454 Alpha virt. eigenvalues -- 5.41148 5.43969 5.47960 5.48075 5.50395 Alpha virt. eigenvalues -- 5.52955 5.56345 5.59995 5.62155 5.65795 Alpha virt. eigenvalues -- 5.69413 5.71600 5.75709 5.79306 5.82204 Alpha virt. eigenvalues -- 5.84366 5.89401 5.90602 5.92253 5.94987 Alpha virt. eigenvalues -- 5.98526 6.00940 6.05316 6.10745 6.13957 Alpha virt. eigenvalues -- 6.16732 6.29595 6.31569 6.33318 6.35314 Alpha virt. eigenvalues -- 6.40246 6.44246 6.45584 6.49482 6.51207 Alpha virt. eigenvalues -- 6.52163 6.54302 6.55236 6.55921 6.56763 Alpha virt. eigenvalues -- 6.60603 6.60914 6.67354 6.70740 6.71637 Alpha virt. eigenvalues -- 6.76183 6.77492 6.78823 6.83616 6.84928 Alpha virt. eigenvalues -- 6.89014 6.91111 6.91703 6.93417 6.96696 Alpha virt. eigenvalues -- 6.97022 6.99167 7.00998 7.01394 7.03073 Alpha virt. eigenvalues -- 7.05684 7.07533 7.09586 7.13628 7.16140 Alpha virt. eigenvalues -- 7.25773 7.27983 7.37194 7.40141 7.43467 Alpha virt. eigenvalues -- 7.45927 7.61364 7.62645 7.68445 7.70401 Alpha virt. eigenvalues -- 7.76822 7.81436 8.15123 8.18353 8.31201 Alpha virt. eigenvalues -- 8.34362 14.96864 15.02451 15.30175 15.56865 Alpha virt. eigenvalues -- 16.22062 17.11154 17.50592 18.41511 19.37539 Beta occ. eigenvalues -- -19.32396 -19.32234 -19.31246 -19.31148 -10.35987 Beta occ. eigenvalues -- -10.35925 -10.30427 -10.29304 -10.28858 -1.23403 Beta occ. eigenvalues -- -1.21535 -1.02567 -1.01257 -0.88610 -0.85206 Beta occ. eigenvalues -- -0.78894 -0.71227 -0.68047 -0.62388 -0.59504 Beta occ. eigenvalues -- -0.58475 -0.58247 -0.56628 -0.53225 -0.51380 Beta occ. eigenvalues -- -0.49638 -0.49022 -0.48584 -0.48129 -0.46654 Beta occ. eigenvalues -- -0.45423 -0.43239 -0.39624 -0.39110 -0.38194 Beta occ. eigenvalues -- -0.36050 Beta virt. eigenvalues -- -0.00990 0.02960 0.03494 0.03847 0.04267 Beta virt. eigenvalues -- 0.05288 0.05574 0.05830 0.06162 0.06450 Beta virt. eigenvalues -- 0.07871 0.08172 0.08750 0.09218 0.10391 Beta virt. eigenvalues -- 0.11071 0.11379 0.11706 0.11963 0.12314 Beta virt. eigenvalues -- 0.12680 0.13122 0.14057 0.14436 0.14635 Beta virt. eigenvalues -- 0.14915 0.15451 0.15899 0.16359 0.16823 Beta virt. eigenvalues -- 0.17633 0.18374 0.19236 0.19614 0.19962 Beta virt. eigenvalues -- 0.20397 0.21204 0.21671 0.21941 0.22202 Beta virt. eigenvalues -- 0.23087 0.23683 0.24070 0.24445 0.24925 Beta virt. eigenvalues -- 0.25657 0.25947 0.26480 0.26781 0.27085 Beta virt. eigenvalues -- 0.27824 0.28116 0.28462 0.29654 0.29994 Beta virt. eigenvalues -- 0.30136 0.30836 0.31409 0.31839 0.31874 Beta virt. eigenvalues -- 0.32728 0.33627 0.33949 0.34146 0.34533 Beta virt. eigenvalues -- 0.35329 0.35806 0.36494 0.37152 0.37369 Beta virt. eigenvalues -- 0.37838 0.38281 0.38703 0.38941 0.39369 Beta virt. eigenvalues -- 0.40111 0.40632 0.41330 0.42328 0.42396 Beta virt. eigenvalues -- 0.42587 0.43602 0.43762 0.44033 0.44470 Beta virt. eigenvalues -- 0.44788 0.45268 0.45930 0.46060 0.46925 Beta virt. eigenvalues -- 0.47071 0.47685 0.48023 0.48361 0.48871 Beta virt. eigenvalues -- 0.50107 0.50175 0.50418 0.51064 0.51677 Beta virt. eigenvalues -- 0.51967 0.52500 0.53297 0.53521 0.54757 Beta virt. eigenvalues -- 0.55315 0.55985 0.56189 0.56211 0.56968 Beta virt. eigenvalues -- 0.57410 0.58299 0.58463 0.59173 0.60240 Beta virt. eigenvalues -- 0.60360 0.60975 0.61960 0.62643 0.63535 Beta virt. eigenvalues -- 0.63843 0.65408 0.65832 0.66240 0.67763 Beta virt. eigenvalues -- 0.68489 0.69170 0.70082 0.71006 0.71248 Beta virt. eigenvalues -- 0.72778 0.73252 0.73519 0.74844 0.75689 Beta virt. eigenvalues -- 0.75995 0.76497 0.77451 0.77900 0.78170 Beta virt. eigenvalues -- 0.78957 0.79900 0.80878 0.81203 0.81800 Beta virt. eigenvalues -- 0.83121 0.83513 0.84379 0.84736 0.85002 Beta virt. eigenvalues -- 0.86112 0.86942 0.87155 0.87789 0.88025 Beta virt. eigenvalues -- 0.88867 0.89545 0.89857 0.90289 0.91017 Beta virt. eigenvalues -- 0.92340 0.92953 0.93272 0.94195 0.94635 Beta virt. eigenvalues -- 0.96004 0.96487 0.97528 0.97663 0.98183 Beta virt. eigenvalues -- 0.98788 0.98978 0.99954 1.00737 1.01424 Beta virt. eigenvalues -- 1.01840 1.02175 1.02845 1.03235 1.03940 Beta virt. eigenvalues -- 1.04554 1.05229 1.05476 1.06636 1.07082 Beta virt. eigenvalues -- 1.07367 1.07955 1.08664 1.09110 1.09691 Beta virt. eigenvalues -- 1.10343 1.11177 1.12580 1.12851 1.13532 Beta virt. eigenvalues -- 1.13939 1.15074 1.16110 1.16259 1.16609 Beta virt. eigenvalues -- 1.17064 1.18109 1.18319 1.20011 1.20454 Beta virt. eigenvalues -- 1.21885 1.22427 1.23133 1.23507 1.23694 Beta virt. eigenvalues -- 1.24535 1.24909 1.26541 1.27143 1.27593 Beta virt. eigenvalues -- 1.28338 1.29312 1.29952 1.30842 1.31366 Beta virt. eigenvalues -- 1.31765 1.32928 1.33545 1.35783 1.35809 Beta virt. eigenvalues -- 1.36785 1.37157 1.38047 1.38158 1.38736 Beta virt. eigenvalues -- 1.40003 1.41138 1.41864 1.42271 1.43982 Beta virt. eigenvalues -- 1.45007 1.45711 1.46188 1.47298 1.48428 Beta virt. eigenvalues -- 1.49172 1.49764 1.50866 1.51356 1.51803 Beta virt. eigenvalues -- 1.52915 1.53212 1.54390 1.55143 1.55718 Beta virt. eigenvalues -- 1.56743 1.57371 1.57615 1.58265 1.59035 Beta virt. eigenvalues -- 1.59159 1.60370 1.61594 1.61934 1.63184 Beta virt. eigenvalues -- 1.63590 1.64101 1.64658 1.65547 1.67001 Beta virt. eigenvalues -- 1.67406 1.67899 1.69574 1.70403 1.70631 Beta virt. eigenvalues -- 1.71101 1.71921 1.72585 1.73195 1.74063 Beta virt. eigenvalues -- 1.74916 1.75336 1.76633 1.77422 1.77452 Beta virt. eigenvalues -- 1.78571 1.79620 1.80909 1.81679 1.83185 Beta virt. eigenvalues -- 1.83371 1.84719 1.85421 1.85614 1.86277 Beta virt. eigenvalues -- 1.87654 1.89482 1.90519 1.91546 1.92609 Beta virt. eigenvalues -- 1.94510 1.95206 1.95727 1.96745 1.97528 Beta virt. eigenvalues -- 1.98896 1.99799 2.01576 2.02578 2.03182 Beta virt. eigenvalues -- 2.04971 2.05364 2.07015 2.08077 2.09375 Beta virt. eigenvalues -- 2.09582 2.11203 2.11462 2.12114 2.13037 Beta virt. eigenvalues -- 2.13345 2.14681 2.14709 2.15837 2.16278 Beta virt. eigenvalues -- 2.18192 2.19339 2.21427 2.22092 2.24241 Beta virt. eigenvalues -- 2.25299 2.25908 2.26308 2.26968 2.27963 Beta virt. eigenvalues -- 2.29862 2.31580 2.32466 2.34731 2.35479 Beta virt. eigenvalues -- 2.36512 2.38090 2.38899 2.39905 2.42093 Beta virt. eigenvalues -- 2.42800 2.44685 2.47114 2.48673 2.49722 Beta virt. eigenvalues -- 2.50589 2.50911 2.54049 2.54891 2.56625 Beta virt. eigenvalues -- 2.60056 2.61038 2.63234 2.65475 2.66508 Beta virt. eigenvalues -- 2.67915 2.69478 2.71920 2.73995 2.74416 Beta virt. eigenvalues -- 2.75245 2.77240 2.78813 2.80817 2.81737 Beta virt. eigenvalues -- 2.84781 2.85608 2.87297 2.88727 2.92932 Beta virt. eigenvalues -- 2.93899 2.94156 2.95022 2.96157 2.98812 Beta virt. eigenvalues -- 3.00512 3.03000 3.04166 3.04664 3.07840 Beta virt. eigenvalues -- 3.10417 3.12240 3.13672 3.14606 3.15660 Beta virt. eigenvalues -- 3.16951 3.19157 3.19914 3.21982 3.23078 Beta virt. eigenvalues -- 3.24065 3.24599 3.27574 3.28730 3.30444 Beta virt. eigenvalues -- 3.32100 3.32998 3.34757 3.36950 3.38955 Beta virt. eigenvalues -- 3.39803 3.40670 3.41927 3.43907 3.44805 Beta virt. eigenvalues -- 3.45931 3.47342 3.48406 3.48536 3.50773 Beta virt. eigenvalues -- 3.51884 3.52542 3.53765 3.55205 3.57961 Beta virt. eigenvalues -- 3.58323 3.59377 3.62443 3.63692 3.64194 Beta virt. eigenvalues -- 3.66716 3.67360 3.67463 3.68880 3.71286 Beta virt. eigenvalues -- 3.72160 3.73016 3.74540 3.75487 3.78184 Beta virt. eigenvalues -- 3.78500 3.79483 3.80452 3.80742 3.82122 Beta virt. eigenvalues -- 3.83136 3.83728 3.86895 3.87686 3.88470 Beta virt. eigenvalues -- 3.90143 3.91235 3.92375 3.94619 3.95685 Beta virt. eigenvalues -- 3.98098 3.98809 3.99326 4.02437 4.03218 Beta virt. eigenvalues -- 4.04282 4.04553 4.06798 4.08338 4.08683 Beta virt. eigenvalues -- 4.09342 4.10305 4.12104 4.12713 4.14321 Beta virt. eigenvalues -- 4.15682 4.16568 4.18119 4.22335 4.23124 Beta virt. eigenvalues -- 4.23902 4.24954 4.25655 4.28746 4.29810 Beta virt. eigenvalues -- 4.30993 4.33826 4.34224 4.35523 4.36770 Beta virt. eigenvalues -- 4.40026 4.41237 4.42805 4.43294 4.44407 Beta virt. eigenvalues -- 4.45430 4.46751 4.47705 4.48924 4.51780 Beta virt. eigenvalues -- 4.51870 4.54591 4.56162 4.58045 4.59068 Beta virt. eigenvalues -- 4.59834 4.60602 4.61627 4.62418 4.64501 Beta virt. eigenvalues -- 4.64646 4.65318 4.69434 4.70471 4.72850 Beta virt. eigenvalues -- 4.75051 4.75520 4.76541 4.78773 4.79989 Beta virt. eigenvalues -- 4.81652 4.82517 4.86793 4.88642 4.89599 Beta virt. eigenvalues -- 4.91637 4.92968 4.94747 4.96752 4.97652 Beta virt. eigenvalues -- 4.98897 5.01396 5.03672 5.05438 5.05913 Beta virt. eigenvalues -- 5.07134 5.07836 5.08723 5.11055 5.13162 Beta virt. eigenvalues -- 5.14368 5.14607 5.16162 5.17565 5.18506 Beta virt. eigenvalues -- 5.21114 5.22030 5.24089 5.24510 5.27226 Beta virt. eigenvalues -- 5.29182 5.32420 5.34720 5.36223 5.39032 Beta virt. eigenvalues -- 5.39644 5.41342 5.44181 5.48168 5.48388 Beta virt. eigenvalues -- 5.50670 5.53130 5.56493 5.60174 5.62190 Beta virt. eigenvalues -- 5.65885 5.69493 5.71797 5.76135 5.79693 Beta virt. eigenvalues -- 5.82545 5.84502 5.89584 5.90642 5.92493 Beta virt. eigenvalues -- 5.95223 5.98838 6.01305 6.05440 6.10811 Beta virt. eigenvalues -- 6.14082 6.16808 6.29692 6.31763 6.33399 Beta virt. eigenvalues -- 6.35666 6.40272 6.44305 6.45634 6.49705 Beta virt. eigenvalues -- 6.51245 6.52211 6.54340 6.55330 6.55994 Beta virt. eigenvalues -- 6.56812 6.60648 6.60983 6.67426 6.70973 Beta virt. eigenvalues -- 6.71670 6.76343 6.77646 6.78859 6.83723 Beta virt. eigenvalues -- 6.85059 6.89088 6.91179 6.91747 6.93546 Beta virt. eigenvalues -- 6.96792 6.97246 6.99318 7.01025 7.01502 Beta virt. eigenvalues -- 7.03107 7.05706 7.07638 7.09636 7.13689 Beta virt. eigenvalues -- 7.16240 7.25880 7.28048 7.37461 7.40279 Beta virt. eigenvalues -- 7.43743 7.46062 7.61438 7.62726 7.68519 Beta virt. eigenvalues -- 7.70456 7.77126 7.81574 8.15200 8.18415 Beta virt. eigenvalues -- 8.31297 8.34418 14.97001 15.02504 15.30233 Beta virt. eigenvalues -- 15.57092 16.23474 17.11148 17.50600 18.41578 Beta virt. eigenvalues -- 19.37907 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.357733 0.367843 0.001425 -0.010670 -0.015169 -0.006347 2 C 0.367843 6.165186 0.391889 0.457309 -0.125948 -0.130273 3 H 0.001425 0.391889 0.361521 -0.001046 -0.020544 0.001374 4 H -0.010670 0.457309 -0.001046 0.377874 -0.025219 -0.019392 5 C -0.015169 -0.125948 -0.020544 -0.025219 6.088760 0.181255 6 H -0.006347 -0.130273 0.001374 -0.019392 0.181255 0.592967 7 C -0.043047 0.042312 -0.017400 0.010776 -0.115267 -0.079583 8 H 0.005631 -0.016646 -0.001034 0.001461 -0.064382 0.005244 9 C 0.010225 -0.004313 0.004641 -0.008820 -0.060191 0.029422 10 H 0.004837 0.009333 0.002862 0.000096 -0.021080 -0.002607 11 C 0.000572 0.002354 -0.002168 -0.000594 -0.030040 0.011527 12 H -0.000287 0.001996 0.000059 -0.000084 0.002032 0.001635 13 H 0.000149 -0.001402 -0.000209 -0.000164 -0.001219 0.000301 14 H -0.000238 -0.001261 -0.000110 -0.000063 0.003906 0.001153 15 O -0.000801 0.024049 0.002165 -0.002375 -0.232557 -0.009857 16 O 0.002759 0.013114 0.006361 -0.001228 -0.165934 0.010087 17 H -0.001059 -0.003958 -0.000736 0.000138 0.045037 0.004472 18 O 0.003719 0.008112 0.001804 -0.002103 -0.000171 0.008599 19 O 0.000332 0.000519 0.000048 0.000827 -0.003449 0.006754 20 H -0.000149 -0.002219 -0.001070 0.000685 0.029584 -0.007730 7 8 9 10 11 12 1 H -0.043047 0.005631 0.010225 0.004837 0.000572 -0.000287 2 C 0.042312 -0.016646 -0.004313 0.009333 0.002354 0.001996 3 H -0.017400 -0.001034 0.004641 0.002862 -0.002168 0.000059 4 H 0.010776 0.001461 -0.008820 0.000096 -0.000594 -0.000084 5 C -0.115267 -0.064382 -0.060191 -0.021080 -0.030040 0.002032 6 H -0.079583 0.005244 0.029422 -0.002607 0.011527 0.001635 7 C 6.151079 0.130183 -0.522881 -0.049965 -0.030401 -0.009173 8 H 0.130183 0.823647 -0.329215 0.042945 -0.039521 -0.024318 9 C -0.522881 -0.329215 7.571095 0.192810 -0.087121 0.002868 10 H -0.049965 0.042945 0.192810 0.545744 -0.108303 -0.009666 11 C -0.030401 -0.039521 -0.087121 -0.108303 6.048120 0.413312 12 H -0.009173 -0.024318 0.002868 -0.009666 0.413312 0.374350 13 H 0.009532 -0.005058 -0.038396 -0.018571 0.420729 -0.009751 14 H -0.018902 -0.003803 -0.012786 -0.007610 0.389614 0.010539 15 O -0.028659 -0.011822 0.026193 -0.001176 0.007499 0.000666 16 O -0.017439 0.030275 0.009917 0.001287 0.002226 0.000829 17 H 0.000488 -0.029584 -0.000837 -0.001085 0.002111 0.000779 18 O -0.242405 0.105930 -0.073381 0.003322 -0.010929 -0.013493 19 O -0.145703 0.013775 0.027118 0.005829 -0.002595 -0.002452 20 H 0.012435 -0.000726 -0.008357 -0.003019 0.001291 -0.000222 13 14 15 16 17 18 1 H 0.000149 -0.000238 -0.000801 0.002759 -0.001059 0.003719 2 C -0.001402 -0.001261 0.024049 0.013114 -0.003958 0.008112 3 H -0.000209 -0.000110 0.002165 0.006361 -0.000736 0.001804 4 H -0.000164 -0.000063 -0.002375 -0.001228 0.000138 -0.002103 5 C -0.001219 0.003906 -0.232557 -0.165934 0.045037 -0.000171 6 H 0.000301 0.001153 -0.009857 0.010087 0.004472 0.008599 7 C 0.009532 -0.018902 -0.028659 -0.017439 0.000488 -0.242405 8 H -0.005058 -0.003803 -0.011822 0.030275 -0.029584 0.105930 9 C -0.038396 -0.012786 0.026193 0.009917 -0.000837 -0.073381 10 H -0.018571 -0.007610 -0.001176 0.001287 -0.001085 0.003322 11 C 0.420729 0.389614 0.007499 0.002226 0.002111 -0.010929 12 H -0.009751 0.010539 0.000666 0.000829 0.000779 -0.013493 13 H 0.379040 -0.003187 -0.000071 0.000079 0.000177 0.001258 14 H -0.003187 0.351558 0.000244 0.000210 -0.000080 0.006526 15 O -0.000071 0.000244 8.844622 -0.141997 0.033206 0.001145 16 O 0.000079 0.000210 -0.141997 8.498770 0.180694 -0.000411 17 H 0.000177 -0.000080 0.033206 0.180694 0.527693 -0.001635 18 O 0.001258 0.006526 0.001145 -0.000411 -0.001635 8.816917 19 O -0.000427 0.003194 0.003080 0.003725 0.000439 -0.169748 20 H -0.000124 0.000171 0.001377 -0.001549 0.003854 0.042133 19 20 1 H 0.000332 -0.000149 2 C 0.000519 -0.002219 3 H 0.000048 -0.001070 4 H 0.000827 0.000685 5 C -0.003449 0.029584 6 H 0.006754 -0.007730 7 C -0.145703 0.012435 8 H 0.013775 -0.000726 9 C 0.027118 -0.008357 10 H 0.005829 -0.003019 11 C -0.002595 0.001291 12 H -0.002452 -0.000222 13 H -0.000427 -0.000124 14 H 0.003194 0.000171 15 O 0.003080 0.001377 16 O 0.003725 -0.001549 17 H 0.000439 0.003854 18 O -0.169748 0.042133 19 O 8.524920 0.167572 20 H 0.167572 0.527205 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H -0.000576 0.002249 -0.000976 0.000200 0.000864 -0.001643 2 C 0.002249 0.016109 0.000114 0.001453 -0.006303 -0.002996 3 H -0.000976 0.000114 0.002217 -0.000986 0.000340 0.001393 4 H 0.000200 0.001453 -0.000986 0.001642 -0.002888 -0.001708 5 C 0.000864 -0.006303 0.000340 -0.002888 0.016804 0.001891 6 H -0.001643 -0.002996 0.001393 -0.001708 0.001891 0.018605 7 C 0.003025 0.006136 -0.005192 0.003088 -0.019507 -0.030321 8 H 0.000633 0.002008 -0.002613 0.000241 -0.009373 -0.004016 9 C -0.004912 -0.005630 0.005762 0.000048 -0.002474 0.010717 10 H -0.000835 -0.003043 0.000020 -0.000177 0.002448 -0.002021 11 C 0.000295 -0.001166 -0.000589 -0.000222 -0.002350 -0.001512 12 H -0.000085 -0.000796 -0.000035 -0.000024 0.000791 0.000141 13 H 0.000274 0.000199 -0.000039 -0.000007 -0.000384 -0.000332 14 H -0.000188 0.000095 0.000033 0.000000 0.000367 0.000291 15 O -0.000208 0.000768 -0.000047 0.000299 0.001802 -0.000270 16 O 0.000064 0.000080 0.000154 -0.000046 0.000299 -0.000167 17 H -0.000010 -0.000002 0.000031 0.000039 0.000188 0.000025 18 O -0.000612 0.000131 0.000761 -0.000436 0.017682 0.008436 19 O 0.000092 0.000157 -0.000113 0.000099 -0.003856 -0.002120 20 H 0.000048 0.000104 -0.000049 0.000031 -0.000227 -0.000420 7 8 9 10 11 12 1 H 0.003025 0.000633 -0.004912 -0.000835 0.000295 -0.000085 2 C 0.006136 0.002008 -0.005630 -0.003043 -0.001166 -0.000796 3 H -0.005192 -0.002613 0.005762 0.000020 -0.000589 -0.000035 4 H 0.003088 0.000241 0.000048 -0.000177 -0.000222 -0.000024 5 C -0.019507 -0.009373 -0.002474 0.002448 -0.002350 0.000791 6 H -0.030321 -0.004016 0.010717 -0.002021 -0.001512 0.000141 7 C 0.083497 0.039780 -0.102928 0.022505 0.033846 0.002204 8 H 0.039780 0.039750 -0.041397 0.001806 0.003553 -0.000280 9 C -0.102928 -0.041397 1.375198 -0.054275 -0.102800 -0.011532 10 H 0.022505 0.001806 -0.054275 -0.066330 0.009810 -0.000289 11 C 0.033846 0.003553 -0.102800 0.009810 -0.046664 0.001812 12 H 0.002204 -0.000280 -0.011532 -0.000289 0.001812 -0.002174 13 H 0.006354 -0.000019 -0.006681 0.001683 0.008496 0.001943 14 H -0.007949 -0.000592 -0.004640 -0.000782 0.018110 0.003863 15 O -0.002683 0.000070 0.000782 -0.000204 0.000060 -0.000042 16 O -0.000479 -0.001137 0.000435 0.000019 0.000005 0.000009 17 H 0.000573 -0.000261 -0.000526 0.000045 0.000118 0.000001 18 O -0.067923 -0.015268 0.000620 -0.005017 0.001961 0.001106 19 O 0.007896 0.001904 0.000524 0.001503 0.000013 -0.000156 20 H 0.001534 0.000286 -0.000226 -0.000075 -0.000235 -0.000044 13 14 15 16 17 18 1 H 0.000274 -0.000188 -0.000208 0.000064 -0.000010 -0.000612 2 C 0.000199 0.000095 0.000768 0.000080 -0.000002 0.000131 3 H -0.000039 0.000033 -0.000047 0.000154 0.000031 0.000761 4 H -0.000007 0.000000 0.000299 -0.000046 0.000039 -0.000436 5 C -0.000384 0.000367 0.001802 0.000299 0.000188 0.017682 6 H -0.000332 0.000291 -0.000270 -0.000167 0.000025 0.008436 7 C 0.006354 -0.007949 -0.002683 -0.000479 0.000573 -0.067923 8 H -0.000019 -0.000592 0.000070 -0.001137 -0.000261 -0.015268 9 C -0.006681 -0.004640 0.000782 0.000435 -0.000526 0.000620 10 H 0.001683 -0.000782 -0.000204 0.000019 0.000045 -0.005017 11 C 0.008496 0.018110 0.000060 0.000005 0.000118 0.001961 12 H 0.001943 0.003863 -0.000042 0.000009 0.000001 0.001106 13 H 0.013889 -0.007335 0.000012 -0.000007 0.000008 -0.001029 14 H -0.007335 0.043638 0.000002 0.000014 -0.000009 0.002204 15 O 0.000012 0.000002 0.000827 0.000121 -0.000146 0.000513 16 O -0.000007 0.000014 0.000121 0.000629 0.000475 0.000099 17 H 0.000008 -0.000009 -0.000146 0.000475 -0.000794 -0.000085 18 O -0.001029 0.002204 0.000513 0.000099 -0.000085 0.120978 19 O 0.000187 -0.000475 0.000320 -0.000005 0.000135 -0.002314 20 H 0.000032 -0.000063 -0.000373 0.000074 -0.000005 0.000180 19 20 1 H 0.000092 0.000048 2 C 0.000157 0.000104 3 H -0.000113 -0.000049 4 H 0.000099 0.000031 5 C -0.003856 -0.000227 6 H -0.002120 -0.000420 7 C 0.007896 0.001534 8 H 0.001904 0.000286 9 C 0.000524 -0.000226 10 H 0.001503 -0.000075 11 C 0.000013 -0.000235 12 H -0.000156 -0.000044 13 H 0.000187 0.000032 14 H -0.000475 -0.000063 15 O 0.000320 -0.000373 16 O -0.000005 0.000074 17 H 0.000135 -0.000005 18 O -0.002314 0.000180 19 O -0.001521 0.000548 20 H 0.000548 -0.000412 Mulliken charges and spin densities: 1 2 1 H 0.322541 -0.002302 2 C -1.197995 0.009667 3 H 0.270168 0.000185 4 H 0.222592 0.000645 5 C 0.530596 -0.003886 6 H 0.401000 -0.006028 7 C 0.964018 -0.026544 8 H 0.367019 0.015074 9 C -0.727992 1.056065 10 H 0.414018 -0.093208 11 C -0.987681 -0.077460 12 H 0.260382 -0.003587 13 H 0.267316 0.017245 14 H 0.280924 0.046584 15 O -0.514930 0.001602 16 O -0.431771 0.000635 17 H 0.239885 -0.000199 18 O -0.485188 0.061985 19 O -0.433759 0.002817 20 H 0.238857 0.000708 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.382693 0.008197 5 C 0.931596 -0.009914 7 C 1.331037 -0.011469 9 C -0.313973 0.962857 11 C -0.179059 -0.017218 15 O -0.514930 0.001602 16 O -0.191887 0.000436 18 O -0.485188 0.061985 19 O -0.194903 0.003525 Electronic spatial extent (au): = 1349.5537 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3967 Y= 1.8768 Z= -0.2531 Tot= 2.3532 Quadrupole moment (field-independent basis, Debye-Ang): XX= -58.7599 YY= -55.5192 ZZ= -52.1621 XY= 3.0321 XZ= 1.4558 YZ= -0.9208 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.2795 YY= -0.0388 ZZ= 3.3183 XY= 3.0321 XZ= 1.4558 YZ= -0.9208 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 16.8191 YYY= -12.6284 ZZZ= 1.5153 XYY= -15.9738 XXY= -0.9256 XXZ= -2.2772 XZZ= -5.8418 YZZ= -5.9865 YYZ= -0.2212 XYZ= 0.1181 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1022.9887 YYYY= -532.8464 ZZZZ= -180.7375 XXXY= -4.0147 XXXZ= 2.5339 YYYX= 16.3806 YYYZ= 2.0896 ZZZX= -6.0563 ZZZY= 1.0456 XXYY= -244.8543 XXZZ= -200.8781 YYZZ= -113.5523 XXYZ= -5.7170 YYXZ= 0.6564 ZZXY= 8.3275 N-N= 5.078654933827D+02 E-N=-2.182705216252D+03 KE= 4.946576116398D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00078 3.47887 1.24135 1.16043 2 C(13) 0.00197 2.21739 0.79122 0.73964 3 H(1) 0.00024 1.06277 0.37922 0.35450 4 H(1) 0.00013 0.56855 0.20287 0.18965 5 C(13) 0.00154 1.72610 0.61591 0.57576 6 H(1) -0.00027 -1.20121 -0.42862 -0.40068 7 C(13) -0.01559 -17.53042 -6.25529 -5.84752 8 H(1) 0.00660 29.51943 10.53327 9.84662 9 C(13) 0.03938 44.26527 15.79495 14.76530 10 H(1) -0.01243 -55.56135 -19.82567 -18.53327 11 C(13) -0.02595 -29.17423 -10.41009 -9.73148 12 H(1) 0.00640 28.62752 10.21501 9.54911 13 H(1) 0.00762 34.08082 12.16088 11.36814 14 H(1) 0.02939 131.36340 46.87373 43.81812 15 O(17) -0.00022 0.13317 0.04752 0.04442 16 O(17) 0.00078 -0.47503 -0.16950 -0.15845 17 H(1) -0.00004 -0.19265 -0.06874 -0.06426 18 O(17) 0.05533 -33.54166 -11.96850 -11.18829 19 O(17) 0.00423 -2.56282 -0.91448 -0.85486 20 H(1) -0.00001 -0.06446 -0.02300 -0.02150 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.005254 0.001780 -0.007033 2 Atom 0.011774 -0.005170 -0.006604 3 Atom 0.003335 -0.001879 -0.001456 4 Atom 0.003001 -0.001327 -0.001674 5 Atom 0.012757 -0.006753 -0.006004 6 Atom 0.007401 -0.005255 -0.002147 7 Atom 0.013990 -0.012316 -0.001674 8 Atom 0.002127 -0.005782 0.003656 9 Atom -0.512789 0.993272 -0.480483 10 Atom -0.069645 0.000092 0.069554 11 Atom 0.001835 0.009160 -0.010996 12 Atom -0.001225 -0.007976 0.009201 13 Atom 0.015339 -0.007829 -0.007510 14 Atom 0.006894 -0.000308 -0.006587 15 Atom 0.009188 -0.004531 -0.004657 16 Atom 0.004906 -0.002190 -0.002716 17 Atom 0.003065 -0.001313 -0.001752 18 Atom -0.084820 0.155126 -0.070306 19 Atom 0.001810 0.018672 -0.020483 20 Atom 0.000601 0.001062 -0.001663 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.007220 0.000374 -0.000621 2 Atom -0.001164 -0.003310 -0.000825 3 Atom -0.002426 -0.002083 0.000767 4 Atom -0.002017 0.001051 -0.000595 5 Atom 0.001127 0.002922 0.000068 6 Atom 0.000600 0.008190 0.000696 7 Atom 0.001485 -0.009065 -0.005021 8 Atom 0.002051 -0.015136 -0.002180 9 Atom -0.234553 -0.048100 0.313275 10 Atom -0.009151 -0.009954 -0.010573 11 Atom -0.007853 0.010347 0.000157 12 Atom 0.000989 0.011347 -0.000483 13 Atom 0.005695 0.003139 0.001499 14 Atom -0.009686 0.007133 -0.002518 15 Atom 0.000743 0.000883 0.000107 16 Atom -0.000406 -0.000395 -0.000687 17 Atom 0.001279 -0.002176 -0.000823 18 Atom 0.156665 -0.085991 -0.148217 19 Atom 0.009226 0.003290 0.004072 20 Atom 0.004683 0.002109 0.001998 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0071 -3.777 -1.348 -1.260 0.0204 0.0865 0.9960 1 H(1) Bbb -0.0039 -2.075 -0.740 -0.692 0.6198 0.7806 -0.0805 Bcc 0.0110 5.852 2.088 1.952 0.7845 -0.6190 0.0377 Baa -0.0076 -1.021 -0.364 -0.341 0.1777 0.3901 0.9035 2 C(13) Bbb -0.0048 -0.644 -0.230 -0.215 -0.0142 0.9190 -0.3941 Bcc 0.0124 1.665 0.594 0.555 0.9840 -0.0572 -0.1688 Baa -0.0028 -1.513 -0.540 -0.505 0.3854 0.9201 0.0702 3 H(1) Bbb -0.0022 -1.179 -0.421 -0.393 0.2730 -0.1864 0.9438 Bcc 0.0050 2.693 0.961 0.898 0.8814 -0.3445 -0.3231 Baa -0.0022 -1.182 -0.422 -0.394 0.2290 0.8445 0.4841 4 H(1) Bbb -0.0018 -0.977 -0.349 -0.326 -0.3491 -0.3930 0.8507 Bcc 0.0040 2.159 0.770 0.720 0.9087 -0.3638 0.2048 Baa -0.0068 -0.918 -0.328 -0.306 -0.0915 0.9662 0.2412 5 C(13) Bbb -0.0064 -0.862 -0.308 -0.287 -0.1313 -0.2518 0.9588 Bcc 0.0133 1.780 0.635 0.594 0.9871 0.0561 0.1499 Baa -0.0069 -3.687 -1.316 -1.230 -0.4822 -0.1853 0.8562 6 H(1) Bbb -0.0052 -2.796 -0.998 -0.933 -0.1350 0.9814 0.1364 Bcc 0.0122 6.483 2.313 2.162 0.8656 0.0498 0.4983 Baa -0.0145 -1.943 -0.693 -0.648 0.0850 0.9057 0.4153 7 C(13) Bbb -0.0041 -0.544 -0.194 -0.181 0.4364 -0.4085 0.8016 Bcc 0.0185 2.486 0.887 0.829 0.8957 0.1131 -0.4300 Baa -0.0123 -6.543 -2.335 -2.183 0.7245 0.0026 0.6892 8 H(1) Bbb -0.0062 -3.283 -1.171 -1.095 -0.0865 0.9924 0.0872 Bcc 0.0184 9.826 3.506 3.278 -0.6838 -0.1228 0.7193 Baa -0.5485 -73.606 -26.264 -24.552 0.9865 0.1299 0.0994 9 C(13) Bbb -0.5443 -73.038 -26.062 -24.363 -0.0706 -0.2095 0.9753 Bcc 1.0928 146.644 52.326 48.915 -0.1475 0.9691 0.1975 Baa -0.0717 -38.269 -13.655 -12.765 0.9873 0.1376 0.0799 10 H(1) Bbb 0.0001 0.043 0.015 0.014 -0.1470 0.9808 0.1282 Bcc 0.0716 38.226 13.640 12.751 -0.0607 -0.1383 0.9885 Baa -0.0174 -2.333 -0.833 -0.778 -0.5173 -0.1580 0.8411 11 C(13) Bbb 0.0019 0.256 0.091 0.085 0.5978 0.6366 0.4872 Bcc 0.0155 2.078 0.741 0.693 -0.6124 0.7549 -0.2348 Baa -0.0094 -4.995 -1.782 -1.666 0.6625 -0.6194 -0.4211 12 H(1) Bbb -0.0071 -3.796 -1.354 -1.266 0.5192 0.7850 -0.3379 Bcc 0.0165 8.791 3.137 2.932 0.5399 0.0052 0.8417 Baa -0.0095 -5.075 -1.811 -1.693 -0.1493 0.8896 -0.4317 13 H(1) Bbb -0.0076 -4.066 -1.451 -1.356 -0.2201 0.3958 0.8916 Bcc 0.0171 9.141 3.262 3.049 0.9640 0.2282 0.1367 Baa -0.0101 -5.403 -1.928 -1.802 -0.5058 -0.2906 0.8123 14 H(1) Bbb -0.0059 -3.134 -1.118 -1.045 0.3329 0.8029 0.4945 Bcc 0.0160 8.538 3.046 2.848 0.7959 -0.5205 0.3094 Baa -0.0047 0.343 0.122 0.114 -0.0412 -0.3430 0.9384 15 O(17) Bbb -0.0045 0.329 0.117 0.110 -0.0726 0.9378 0.3396 Bcc 0.0093 -0.672 -0.240 -0.224 0.9965 0.0541 0.0635 Baa -0.0032 0.233 0.083 0.078 0.0682 0.5695 0.8191 16 O(17) Bbb -0.0017 0.124 0.044 0.041 0.0162 0.8203 -0.5717 Bcc 0.0049 -0.358 -0.128 -0.119 0.9975 -0.0523 -0.0467 Baa -0.0027 -1.431 -0.511 -0.477 0.2829 0.2863 0.9154 17 H(1) Bbb -0.0016 -0.863 -0.308 -0.288 -0.3379 0.9230 -0.1842 Bcc 0.0043 2.294 0.818 0.765 0.8977 0.2572 -0.3579 Baa -0.1676 12.128 4.328 4.046 0.8768 -0.2322 0.4211 18 O(17) Bbb -0.1419 10.267 3.663 3.425 -0.2470 0.5338 0.8087 Bcc 0.3095 -22.395 -7.991 -7.470 0.4126 0.8131 -0.4107 Baa -0.0212 1.531 0.546 0.511 -0.1116 -0.0754 0.9909 19 O(17) Bbb -0.0022 0.156 0.056 0.052 0.9069 -0.4154 0.0705 Bcc 0.0233 -1.688 -0.602 -0.563 0.4063 0.9065 0.1148 Baa -0.0039 -2.067 -0.738 -0.690 0.7432 -0.6594 -0.1130 20 H(1) Bbb -0.0027 -1.426 -0.509 -0.476 -0.1430 -0.3216 0.9360 Bcc 0.0065 3.493 1.246 1.165 0.6536 0.6795 0.3333 --------------------------------------------------------------------------------- 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 0.002382706 0.002905390 0.000523753 2 6 -0.000445662 0.000995327 -0.000123771 3 1 -0.001375925 0.000882273 -0.003312673 4 1 -0.003224350 0.001461101 0.002163690 5 6 0.004154889 0.003872232 0.000871460 6 1 -0.000087030 -0.000339988 0.003381798 7 6 0.000762811 0.006761576 0.000976957 8 1 0.000102141 0.000182206 -0.003166340 9 6 -0.000095564 0.001587554 0.000370428 10 1 0.000510805 0.000203166 0.003697152 11 6 0.000489437 0.000135162 0.000063200 12 1 0.000119708 0.000781685 -0.003936076 13 1 0.003204025 0.002546116 0.001235417 14 1 0.002342571 -0.003655889 -0.000169624 15 8 -0.002086897 -0.005222130 0.015235060 16 8 -0.011689820 0.006479774 -0.012613374 17 1 0.006584863 -0.008553308 -0.003784309 18 8 -0.001270479 -0.001693343 -0.016126596 19 8 0.010832585 -0.008338331 0.012187888 20 1 -0.011210812 -0.000990572 0.002525961 ------------------------------------------------------------------- Cartesian Forces: Max 0.016126596 RMS 0.005297564 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017371483 RMS 0.004065463 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 0.00435 0.00565 0.00577 0.00818 Eigenvalues --- 0.00885 0.00929 0.01002 0.01164 0.03742 Eigenvalues --- 0.04226 0.04571 0.05139 0.05659 0.05711 Eigenvalues --- 0.07111 0.07288 0.07714 0.08458 0.15546 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.17494 0.18501 Eigenvalues --- 0.20376 0.20486 0.22077 0.25000 0.25000 Eigenvalues --- 0.27915 0.29892 0.33277 0.33337 0.33707 Eigenvalues --- 0.33722 0.33930 0.33943 0.34073 0.34104 Eigenvalues --- 0.34290 0.34315 0.35019 0.36220 0.37577 Eigenvalues --- 0.37694 0.39595 0.51443 0.51502 RFO step: Lambda=-4.23224337D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05836736 RMS(Int)= 0.00136623 Iteration 2 RMS(Cart)= 0.00177905 RMS(Int)= 0.00001531 Iteration 3 RMS(Cart)= 0.00000408 RMS(Int)= 0.00001512 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001512 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07154 -0.00373 0.00000 -0.01079 -0.01079 2.06075 R2 2.06801 -0.00362 0.00000 -0.01041 -0.01041 2.05760 R3 2.06844 -0.00413 0.00000 -0.01190 -0.01190 2.05654 R4 2.88180 -0.00674 0.00000 -0.02223 -0.02223 2.85957 R5 2.07426 -0.00332 0.00000 -0.00966 -0.00966 2.06460 R6 2.92324 -0.00660 0.00000 -0.02330 -0.02330 2.89994 R7 2.72107 -0.01028 0.00000 -0.02568 -0.02568 2.69539 R8 2.07802 -0.00305 0.00000 -0.00892 -0.00892 2.06909 R9 2.81128 -0.00667 0.00000 -0.01955 -0.01955 2.79173 R10 2.77039 -0.01116 0.00000 -0.03045 -0.03045 2.73994 R11 2.05644 -0.00371 0.00000 -0.01046 -0.01046 2.04597 R12 2.81763 -0.00673 0.00000 -0.01992 -0.01992 2.79771 R13 2.07448 -0.00396 0.00000 -0.01153 -0.01153 2.06295 R14 2.07207 -0.00425 0.00000 -0.01232 -0.01232 2.05974 R15 2.08568 -0.00427 0.00000 -0.01267 -0.01267 2.07301 R16 2.74985 -0.01726 0.00000 -0.04543 -0.04543 2.70443 R17 1.85137 -0.01141 0.00000 -0.02201 -0.02201 1.82936 R18 2.74813 -0.01737 0.00000 -0.04557 -0.04557 2.70255 R19 1.85079 -0.01151 0.00000 -0.02216 -0.02216 1.82863 A1 1.89529 0.00062 0.00000 0.00209 0.00207 1.89736 A2 1.89413 0.00057 0.00000 0.00402 0.00402 1.89814 A3 1.92484 -0.00081 0.00000 -0.00558 -0.00559 1.91925 A4 1.89469 0.00064 0.00000 0.00510 0.00510 1.89979 A5 1.93129 -0.00079 0.00000 -0.00509 -0.00510 1.92619 A6 1.92278 -0.00017 0.00000 -0.00018 -0.00017 1.92261 A7 1.91993 0.00069 0.00000 0.00374 0.00371 1.92364 A8 1.97184 -0.00200 0.00000 -0.01379 -0.01381 1.95803 A9 1.96144 0.00025 0.00000 -0.00089 -0.00092 1.96052 A10 1.90423 0.00022 0.00000 -0.00032 -0.00034 1.90389 A11 1.75402 0.00013 0.00000 0.01165 0.01164 1.76566 A12 1.93964 0.00098 0.00000 0.00269 0.00264 1.94227 A13 1.91619 -0.00012 0.00000 -0.00115 -0.00119 1.91500 A14 1.98155 -0.00138 0.00000 -0.01036 -0.01038 1.97117 A15 1.92913 0.00126 0.00000 0.00496 0.00491 1.93404 A16 1.92331 0.00059 0.00000 0.00210 0.00209 1.92539 A17 1.73069 0.00037 0.00000 0.01203 0.01202 1.74271 A18 1.96691 -0.00046 0.00000 -0.00458 -0.00458 1.96233 A19 2.06418 0.00052 0.00000 0.00199 0.00199 2.06617 A20 2.11926 -0.00165 0.00000 -0.00720 -0.00720 2.11205 A21 2.07099 0.00110 0.00000 0.00560 0.00560 2.07659 A22 1.95265 -0.00069 0.00000 -0.00433 -0.00434 1.94831 A23 1.94744 -0.00024 0.00000 -0.00102 -0.00102 1.94642 A24 1.93961 -0.00091 0.00000 -0.00584 -0.00585 1.93376 A25 1.89406 0.00061 0.00000 0.00426 0.00426 1.89832 A26 1.86003 0.00069 0.00000 0.00330 0.00329 1.86332 A27 1.86570 0.00067 0.00000 0.00438 0.00437 1.87008 A28 1.90607 -0.00316 0.00000 -0.01243 -0.01243 1.89363 A29 1.74534 -0.00094 0.00000 -0.00571 -0.00571 1.73964 A30 1.90587 -0.00362 0.00000 -0.01425 -0.01425 1.89162 A31 1.74835 -0.00103 0.00000 -0.00628 -0.00628 1.74207 D1 -1.14634 0.00031 0.00000 0.00484 0.00486 -1.14148 D2 0.98623 -0.00029 0.00000 -0.00245 -0.00246 0.98376 D3 -3.08500 -0.00039 0.00000 -0.01097 -0.01096 -3.09595 D4 3.03945 0.00057 0.00000 0.00915 0.00915 3.04860 D5 -1.11117 -0.00003 0.00000 0.00186 0.00183 -1.10934 D6 1.10079 -0.00013 0.00000 -0.00667 -0.00666 1.09413 D7 0.94414 0.00039 0.00000 0.00618 0.00618 0.95033 D8 3.07671 -0.00021 0.00000 -0.00112 -0.00113 3.07558 D9 -0.99451 -0.00031 0.00000 -0.00964 -0.00963 -1.00414 D10 0.71584 -0.00025 0.00000 0.02870 0.02870 0.74454 D11 -1.44563 0.00007 0.00000 0.03435 0.03433 -1.41130 D12 2.60755 0.00077 0.00000 0.04481 0.04481 2.65236 D13 2.85718 -0.00056 0.00000 0.02385 0.02386 2.88104 D14 0.69571 -0.00024 0.00000 0.02949 0.02949 0.72520 D15 -1.53429 0.00045 0.00000 0.03995 0.03997 -1.49433 D16 -1.50764 0.00021 0.00000 0.03886 0.03887 -1.46878 D17 2.61407 0.00054 0.00000 0.04451 0.04450 2.65856 D18 0.38407 0.00123 0.00000 0.05497 0.05497 0.43904 D19 -1.16324 0.00095 0.00000 0.01291 0.01293 -1.15030 D20 3.07952 -0.00003 0.00000 0.00247 0.00248 3.08200 D21 1.06590 -0.00074 0.00000 -0.00421 -0.00424 1.06166 D22 -0.50552 -0.00017 0.00000 0.00830 0.00827 -0.49724 D23 2.89487 -0.00022 0.00000 0.00575 0.00573 2.90060 D24 -2.66312 0.00055 0.00000 0.01578 0.01578 -2.64734 D25 0.73727 0.00049 0.00000 0.01323 0.01323 0.75051 D26 1.70476 0.00001 0.00000 0.00247 0.00249 1.70726 D27 -1.17803 -0.00005 0.00000 -0.00007 -0.00005 -1.17809 D28 1.07575 -0.00035 0.00000 0.01075 0.01072 1.08647 D29 3.08728 0.00015 0.00000 0.01711 0.01715 3.10442 D30 -1.16224 0.00085 0.00000 0.02434 0.02434 -1.13790 D31 -0.63524 0.00007 0.00000 0.00007 0.00006 -0.63518 D32 -2.76104 -0.00006 0.00000 -0.00162 -0.00161 -2.76266 D33 1.44160 -0.00014 0.00000 -0.00256 -0.00256 1.43904 D34 2.76613 0.00009 0.00000 -0.00196 -0.00196 2.76416 D35 0.64033 -0.00004 0.00000 -0.00364 -0.00364 0.63669 D36 -1.44022 -0.00011 0.00000 -0.00459 -0.00458 -1.44480 D37 -1.53706 0.00098 0.00000 0.09879 0.09879 -1.43827 D38 -1.53350 0.00098 0.00000 0.09754 0.09754 -1.43597 Item Value Threshold Converged? Maximum Force 0.017371 0.000450 NO RMS Force 0.004065 0.000300 NO Maximum Displacement 0.229203 0.001800 NO RMS Displacement 0.058086 0.001200 NO Predicted change in Energy=-2.213445D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.319174 -2.693318 -0.396305 2 6 0 1.163530 -2.026978 -0.216720 3 1 0 1.461300 -2.113963 0.826989 4 1 0 1.994762 -2.337870 -0.846590 5 6 0 0.772763 -0.600294 -0.535637 6 1 0 0.565394 -0.495273 -1.603163 7 6 0 -0.456616 -0.144168 0.261556 8 1 0 -0.372181 -0.485696 1.298414 9 6 0 -1.729589 -0.606360 -0.328688 10 1 0 -1.771694 -0.769662 -1.398155 11 6 0 -2.994992 -0.536596 0.436639 12 1 0 -2.836976 -0.749139 1.495690 13 1 0 -3.737305 -1.232729 0.046250 14 1 0 -3.431167 0.468198 0.377296 15 8 0 1.860420 0.308330 -0.374868 16 8 0 2.212670 0.354110 1.011470 17 1 0 1.549770 0.985096 1.326995 18 8 0 -0.432116 1.290448 0.470178 19 8 0 -0.484364 1.932793 -0.806510 20 1 0 0.449575 1.882576 -1.054747 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090503 0.000000 3 H 1.771031 1.088835 0.000000 4 H 1.771073 1.088272 1.770758 0.000000 5 C 2.146137 1.513220 2.149891 2.146892 0.000000 6 H 2.519629 2.150839 3.054250 2.451664 1.092539 7 C 2.744594 2.529544 2.806815 3.471249 1.534581 8 H 2.867688 2.651338 2.497028 3.692426 2.165127 9 C 2.925303 3.225032 3.713521 4.139703 2.510902 10 H 3.012620 3.404728 4.148574 4.117000 2.692003 11 C 4.040908 4.465582 4.743311 5.457922 3.891703 12 H 4.161822 4.535336 4.559067 5.599647 4.144715 13 H 4.334074 4.971738 5.330256 5.905514 4.591218 14 H 4.965752 5.262129 5.550317 6.229978 4.432623 15 O 3.374284 2.442198 2.733361 2.691272 1.426339 16 O 3.854085 2.877277 2.586499 3.278205 2.319000 17 H 4.244391 3.406586 3.140382 3.995572 2.566437 18 O 4.145554 3.744760 3.911822 4.559419 2.457295 19 O 4.713262 4.329341 4.778092 4.938242 2.840822 20 H 4.624863 4.061605 4.531760 4.499233 2.557062 6 7 8 9 10 6 H 0.000000 7 C 2.155216 0.000000 8 H 3.049309 1.094918 0.000000 9 C 2.627466 1.477319 2.122399 0.000000 10 H 2.362054 2.208012 3.051353 1.082682 0.000000 11 C 4.103517 2.574492 2.761229 1.480485 2.217486 12 H 4.609063 2.748671 2.486671 2.138936 3.083762 13 H 4.666651 3.463271 3.667428 2.136315 2.482814 14 H 4.563223 3.039136 3.334032 2.132711 2.727339 15 O 1.957441 2.445086 2.900838 3.704991 3.924466 16 O 3.204882 2.817044 2.732959 4.273164 4.790022 17 H 3.427289 2.536924 2.420319 4.003525 4.640878 18 O 2.912485 1.449912 1.960677 2.433003 3.086939 19 O 2.762636 2.335659 3.208174 2.868135 3.051316 20 H 2.443019 2.580994 3.438221 3.386845 3.476540 11 12 13 14 15 11 C 0.000000 12 H 1.091666 0.000000 13 H 1.089970 1.773507 0.000000 14 H 1.096987 1.756638 1.759677 0.000000 15 O 4.994744 5.165536 5.821231 5.347168 0.000000 16 O 5.314464 5.191392 6.233130 5.680501 1.431122 17 H 4.874745 4.720124 5.874710 5.096945 1.857647 18 O 3.147626 3.315863 4.179763 3.111115 2.633321 19 O 3.734508 4.245900 4.618371 3.497154 2.884997 20 H 4.465609 4.922609 5.333600 4.371656 2.220579 16 17 18 19 20 16 O 0.000000 17 H 0.968057 0.000000 18 O 2.857379 2.180653 0.000000 19 O 3.615423 3.096397 1.430129 0.000000 20 H 3.116723 2.772832 1.858330 0.967671 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 -0.358662 2.684705 -0.427787 2 6 0 -1.193713 2.007166 -0.246604 3 1 0 -1.499256 2.099932 0.794357 4 1 0 -2.025732 2.298817 -0.884587 5 6 0 -0.778967 0.583607 -0.548763 6 1 0 -0.563387 0.471167 -1.613903 7 6 0 0.452351 0.154596 0.260400 8 1 0 0.356221 0.505104 1.293235 9 6 0 1.721661 0.630575 -0.326767 10 1 0 1.767864 0.783830 -1.397552 11 6 0 2.983223 0.588102 0.446856 12 1 0 2.815379 0.808727 1.502739 13 1 0 3.717091 1.291741 0.053967 14 1 0 3.435239 -0.410343 0.400278 15 8 0 -1.853423 -0.340139 -0.385423 16 8 0 -2.213510 -0.377542 0.999152 17 1 0 -1.542903 -0.994982 1.325019 18 8 0 0.448739 -1.278074 0.483314 19 8 0 0.518824 -1.932241 -0.786497 20 1 0 -0.414223 -1.899005 -1.040868 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1933297 1.2317003 0.9484649 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 513.2390680705 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 513.2271031293 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.92D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-15-p408.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999954 0.004670 0.001742 -0.008149 Ang= 1.09 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) = -497.837469785 A.U. after 13 cycles NFock= 13 Conv=0.98D-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 0.000175206 -0.000170092 0.000087503 2 6 -0.000577473 -0.001318072 -0.000566923 3 1 -0.000062475 -0.000097640 -0.000200235 4 1 -0.000036095 -0.000279126 0.000120413 5 6 0.002712065 0.000634091 -0.001064898 6 1 -0.000493633 -0.000512999 -0.000132937 7 6 -0.000706697 0.003384396 0.001770645 8 1 -0.000117567 -0.001120575 -0.000100468 9 6 -0.001169788 -0.001200401 -0.000466971 10 1 0.000107965 -0.000381481 0.000120817 11 6 -0.000245681 -0.000188833 -0.000095671 12 1 -0.000036240 0.000025796 -0.000003305 13 1 -0.000183866 0.000183617 0.000141160 14 1 -0.000093658 0.000066695 0.000112924 15 8 -0.000261176 -0.002089667 0.004118021 16 8 -0.002787827 0.002132740 -0.004722345 17 1 0.002326087 0.001615241 0.001560446 18 8 -0.001393499 -0.001518357 -0.004294158 19 8 0.003068237 -0.002298709 0.004563228 20 1 -0.000223884 0.003133377 -0.000947246 ------------------------------------------------------------------- Cartesian Forces: Max 0.004722345 RMS 0.001669597 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008807287 RMS 0.001764315 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= -1.51D-03 DEPred=-2.21D-03 R= 6.80D-01 TightC=F SS= 1.41D+00 RLast= 2.14D-01 DXNew= 5.0454D-01 6.4346D-01 Trust test= 6.80D-01 RLast= 2.14D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00248 0.00435 0.00571 0.00746 0.00883 Eigenvalues --- 0.00905 0.00937 0.01001 0.01187 0.03878 Eigenvalues --- 0.04329 0.04655 0.05189 0.05701 0.05743 Eigenvalues --- 0.07141 0.07339 0.07592 0.08377 0.15408 Eigenvalues --- 0.15578 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16226 0.17306 0.18398 Eigenvalues --- 0.19097 0.20406 0.21912 0.22993 0.25007 Eigenvalues --- 0.28284 0.30245 0.33155 0.33319 0.33465 Eigenvalues --- 0.33736 0.33938 0.33977 0.34090 0.34181 Eigenvalues --- 0.34300 0.34526 0.35050 0.35791 0.36675 Eigenvalues --- 0.37638 0.40154 0.50962 0.51473 RFO step: Lambda=-4.05775417D-03 EMin= 2.48305581D-03 Quartic linear search produced a step of -0.22726. Iteration 1 RMS(Cart)= 0.11398479 RMS(Int)= 0.01572233 Iteration 2 RMS(Cart)= 0.02557795 RMS(Int)= 0.00122374 Iteration 3 RMS(Cart)= 0.00128418 RMS(Int)= 0.00003787 Iteration 4 RMS(Cart)= 0.00000283 RMS(Int)= 0.00003783 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003783 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06075 -0.00005 0.00245 -0.01417 -0.01172 2.04903 R2 2.05760 -0.00020 0.00237 -0.01404 -0.01167 2.04593 R3 2.05654 -0.00002 0.00270 -0.01555 -0.01285 2.04369 R4 2.85957 0.00152 0.00505 -0.02484 -0.01979 2.83979 R5 2.06460 0.00017 0.00219 -0.01217 -0.00998 2.05462 R6 2.89994 0.00123 0.00530 -0.02675 -0.02145 2.87848 R7 2.69539 0.00061 0.00584 -0.03225 -0.02641 2.66898 R8 2.06909 0.00024 0.00203 -0.01104 -0.00901 2.06008 R9 2.79173 0.00194 0.00444 -0.02080 -0.01636 2.77537 R10 2.73994 -0.00075 0.00692 -0.04138 -0.03446 2.70548 R11 2.04597 -0.00007 0.00238 -0.01379 -0.01141 2.03456 R12 2.79771 0.00056 0.00453 -0.02459 -0.02007 2.77764 R13 2.06295 -0.00002 0.00262 -0.01506 -0.01244 2.05051 R14 2.05974 -0.00004 0.00280 -0.01616 -0.01336 2.04639 R15 2.07301 0.00009 0.00288 -0.01628 -0.01340 2.05960 R16 2.70443 -0.00306 0.01032 -0.06582 -0.05550 2.64893 R17 1.82936 -0.00003 0.00500 -0.02880 -0.02380 1.80556 R18 2.70255 -0.00295 0.01036 -0.06578 -0.05542 2.64713 R19 1.82863 -0.00013 0.00504 -0.02917 -0.02413 1.80450 A1 1.89736 -0.00020 -0.00047 0.00149 0.00100 1.89836 A2 1.89814 -0.00030 -0.00091 0.00388 0.00297 1.90111 A3 1.91925 0.00027 0.00127 -0.00585 -0.00459 1.91466 A4 1.89979 -0.00020 -0.00116 0.00558 0.00442 1.90421 A5 1.92619 0.00002 0.00116 -0.00657 -0.00542 1.92077 A6 1.92261 0.00038 0.00004 0.00174 0.00178 1.92439 A7 1.92364 -0.00013 -0.00084 -0.00266 -0.00364 1.92000 A8 1.95803 -0.00154 0.00314 -0.02021 -0.01715 1.94088 A9 1.96052 0.00150 0.00021 0.01084 0.01112 1.97164 A10 1.90389 0.00043 0.00008 -0.00393 -0.00398 1.89990 A11 1.76566 -0.00096 -0.00264 0.00589 0.00327 1.76893 A12 1.94227 0.00078 -0.00060 0.01234 0.01181 1.95409 A13 1.91500 0.00025 0.00027 -0.00484 -0.00469 1.91031 A14 1.97117 -0.00113 0.00236 -0.01479 -0.01250 1.95866 A15 1.93404 0.00087 -0.00112 0.01464 0.01356 1.94760 A16 1.92539 -0.00024 -0.00047 -0.00509 -0.00568 1.91972 A17 1.74271 -0.00075 -0.00273 0.00886 0.00614 1.74886 A18 1.96233 0.00106 0.00104 0.00376 0.00486 1.96719 A19 2.06617 0.00002 -0.00045 0.00275 0.00230 2.06847 A20 2.11205 -0.00007 0.00164 -0.00954 -0.00790 2.10415 A21 2.07659 0.00006 -0.00127 0.00758 0.00631 2.08290 A22 1.94831 -0.00004 0.00099 -0.00588 -0.00490 1.94341 A23 1.94642 0.00039 0.00023 0.00080 0.00104 1.94746 A24 1.93376 0.00007 0.00133 -0.00738 -0.00606 1.92770 A25 1.89832 -0.00012 -0.00097 0.00516 0.00420 1.90251 A26 1.86332 -0.00011 -0.00075 0.00330 0.00253 1.86585 A27 1.87008 -0.00021 -0.00099 0.00468 0.00369 1.87377 A28 1.89363 0.00881 0.00283 0.01224 0.01506 1.90869 A29 1.73964 0.00397 0.00130 0.01247 0.01376 1.75340 A30 1.89162 0.00790 0.00324 0.00696 0.01020 1.90182 A31 1.74207 0.00424 0.00143 0.01306 0.01449 1.75656 D1 -1.14148 0.00003 -0.00110 0.00700 0.00587 -1.13561 D2 0.98376 -0.00057 0.00056 -0.01377 -0.01316 0.97060 D3 -3.09595 0.00044 0.00249 -0.00471 -0.00223 -3.09819 D4 3.04860 0.00009 -0.00208 0.01303 0.01092 3.05952 D5 -1.10934 -0.00052 -0.00042 -0.00773 -0.00811 -1.11745 D6 1.09413 0.00049 0.00151 0.00132 0.00282 1.09695 D7 0.95033 0.00007 -0.00141 0.00919 0.00776 0.95808 D8 3.07558 -0.00053 0.00026 -0.01158 -0.01128 3.06430 D9 -1.00414 0.00048 0.00219 -0.00252 -0.00035 -1.00449 D10 0.74454 -0.00014 -0.00652 -0.06626 -0.07280 0.67174 D11 -1.41130 0.00078 -0.00780 -0.04554 -0.05342 -1.46472 D12 2.65236 -0.00045 -0.01018 -0.05080 -0.06102 2.59134 D13 2.88104 -0.00104 -0.00542 -0.08592 -0.09129 2.78975 D14 0.72520 -0.00012 -0.00670 -0.06520 -0.07190 0.65329 D15 -1.49433 -0.00135 -0.00908 -0.07046 -0.07951 -1.57383 D16 -1.46878 -0.00155 -0.00883 -0.07466 -0.08346 -1.55224 D17 2.65856 -0.00063 -0.01011 -0.05394 -0.06407 2.59449 D18 0.43904 -0.00186 -0.01249 -0.05920 -0.07167 0.36737 D19 -1.15030 -0.00145 -0.00294 -0.07101 -0.07400 -1.22430 D20 3.08200 -0.00141 -0.00056 -0.07597 -0.07653 3.00547 D21 1.06166 -0.00171 0.00096 -0.07959 -0.07857 0.98308 D22 -0.49724 -0.00042 -0.00188 0.00968 0.00784 -0.48940 D23 2.90060 -0.00045 -0.00130 0.00502 0.00376 2.90436 D24 -2.64734 0.00025 -0.00359 0.03044 0.02682 -2.62052 D25 0.75051 0.00021 -0.00301 0.02577 0.02274 0.77324 D26 1.70726 0.00071 -0.00057 0.02057 0.02000 1.72725 D27 -1.17809 0.00068 0.00001 0.01591 0.01591 -1.16217 D28 1.08647 -0.00149 -0.00244 -0.08073 -0.08315 1.00332 D29 3.10442 -0.00126 -0.00390 -0.07626 -0.08014 3.02428 D30 -1.13790 -0.00152 -0.00553 -0.07574 -0.08131 -1.21921 D31 -0.63518 0.00004 -0.00001 -0.00088 -0.00091 -0.63609 D32 -2.76266 -0.00005 0.00037 -0.00394 -0.00357 -2.76622 D33 1.43904 -0.00008 0.00058 -0.00545 -0.00486 1.43417 D34 2.76416 0.00001 0.00045 -0.00486 -0.00443 2.75974 D35 0.63669 -0.00008 0.00083 -0.00792 -0.00709 0.62960 D36 -1.44480 -0.00011 0.00104 -0.00943 -0.00838 -1.45319 D37 -1.43827 -0.00432 -0.02245 -0.27251 -0.29496 -1.73324 D38 -1.43597 -0.00417 -0.02217 -0.25663 -0.27879 -1.71476 Item Value Threshold Converged? Maximum Force 0.008807 0.000450 NO RMS Force 0.001764 0.000300 NO Maximum Displacement 0.567799 0.001800 NO RMS Displacement 0.129820 0.001200 NO Predicted change in Energy=-2.710267D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.287127 -2.712425 -0.326361 2 6 0 1.134265 -2.050040 -0.187383 3 1 0 1.447847 -2.098062 0.847755 4 1 0 1.946714 -2.382365 -0.819103 5 6 0 0.741184 -0.643619 -0.541962 6 1 0 0.505994 -0.578991 -1.601510 7 6 0 -0.472401 -0.191905 0.260153 8 1 0 -0.398412 -0.575867 1.277761 9 6 0 -1.735183 -0.627468 -0.350282 10 1 0 -1.767603 -0.771946 -1.416695 11 6 0 -2.993808 -0.557825 0.405705 12 1 0 -2.838710 -0.792828 1.453618 13 1 0 -3.739732 -1.230007 0.000189 14 1 0 -3.407376 0.449721 0.364696 15 8 0 1.812682 0.270718 -0.438756 16 8 0 2.138457 0.454254 0.912204 17 1 0 1.684787 1.276135 1.089974 18 8 0 -0.439510 1.216092 0.517366 19 8 0 -0.370625 1.900353 -0.702995 20 1 0 0.566660 2.075582 -0.754281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.084302 0.000000 3 H 1.761607 1.082659 0.000000 4 H 1.762375 1.081473 1.762984 0.000000 5 C 2.128993 1.502750 2.132156 2.133857 0.000000 6 H 2.495085 2.135055 3.032088 2.437210 1.087259 7 C 2.697017 2.496864 2.768765 3.437299 1.523228 8 H 2.758269 2.582428 2.431184 3.627656 2.148176 9 C 2.904712 3.206864 3.705349 4.105584 2.483827 10 H 3.029225 3.400819 4.150354 4.092276 2.660008 11 C 3.992838 4.429385 4.721868 5.407205 3.854297 12 H 4.077258 4.478616 4.521645 5.531019 4.101249 13 H 4.303463 4.946057 5.327557 5.859594 4.551526 14 H 4.911830 5.213454 5.504338 6.171578 4.384971 15 O 3.352476 2.430916 2.720171 2.683557 1.412364 16 O 3.871605 2.913586 2.644884 3.328753 2.296148 17 H 4.457361 3.605296 3.391168 4.134949 2.690549 18 O 4.083274 3.693380 3.828171 4.519857 2.444328 19 O 4.674635 4.258656 4.658217 4.870854 2.780979 20 H 4.815211 4.202892 4.556568 4.667123 2.733055 6 7 8 9 10 6 H 0.000000 7 C 2.138430 0.000000 8 H 3.017973 1.090150 0.000000 9 C 2.567254 1.468661 2.107164 0.000000 10 H 2.289243 2.196774 3.028734 1.076644 0.000000 11 C 4.034597 2.551975 2.738044 1.469866 2.206937 12 H 4.535039 2.717514 2.456227 2.121125 3.063724 13 H 4.584261 3.438123 3.636552 2.122287 2.471169 14 H 4.498742 3.006109 3.307474 2.113708 2.711951 15 O 1.944591 2.433948 2.924393 3.660862 3.855121 16 O 3.170377 2.767539 2.762334 4.215339 4.710058 17 H 3.474928 2.738102 2.793724 4.170640 4.732549 18 O 2.933587 1.431676 1.947051 2.414601 3.075178 19 O 2.779018 2.305549 3.171093 2.894185 3.098726 20 H 2.787155 2.692623 3.477174 3.573258 3.741121 11 12 13 14 15 11 C 0.000000 12 H 1.085082 0.000000 13 H 1.082901 1.765056 0.000000 14 H 1.089894 1.747301 1.750660 0.000000 15 O 4.949944 5.132997 5.768375 5.284561 0.000000 16 O 5.255568 5.159509 6.182363 5.572796 1.401752 17 H 5.071576 4.987471 6.074025 5.209521 1.834185 18 O 3.111863 3.266265 4.140331 3.069017 2.623027 19 O 3.762040 4.242128 4.652366 3.530744 2.737219 20 H 4.577917 4.969822 5.480981 4.437171 2.215776 16 17 18 19 20 16 O 0.000000 17 H 0.955462 0.000000 18 O 2.717022 2.200936 0.000000 19 O 3.315956 2.798053 1.400799 0.000000 20 H 2.806497 2.300130 1.835261 0.954902 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 -0.196465 2.715393 -0.247534 2 6 0 -1.066369 2.081355 -0.117251 3 1 0 -1.367203 2.112009 0.922321 4 1 0 -1.872274 2.461235 -0.730270 5 6 0 -0.730007 0.671762 -0.514954 6 1 0 -0.508381 0.628120 -1.578490 7 6 0 0.474014 0.152927 0.260524 8 1 0 0.425011 0.510733 1.289115 9 6 0 1.745861 0.558126 -0.351997 10 1 0 1.772644 0.731098 -1.414318 11 6 0 3.008743 0.420562 0.387403 12 1 0 2.873418 0.631740 1.443099 13 1 0 3.775119 1.075616 -0.007877 14 1 0 3.383782 -0.600130 0.313903 15 8 0 -1.833922 -0.204606 -0.424824 16 8 0 -2.152358 -0.413648 0.924179 17 1 0 -1.728019 -1.256494 1.074026 18 8 0 0.390997 -1.259521 0.479146 19 8 0 0.283873 -1.906308 -0.758767 20 1 0 -0.659804 -2.045038 -0.804195 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2403409 1.2807245 0.9660253 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 519.2651388337 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 519.2531772134 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.82D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-15-p408.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999493 -0.016963 -0.006058 0.026245 Ang= -3.65 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.832248486 A.U. after 13 cycles NFock= 13 Conv=0.68D-08 -V/T= 2.0050 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, 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 -0.002776610 -0.003113826 -0.000268387 2 6 0.001780322 -0.001720514 -0.000012707 3 1 0.001611170 -0.001156418 0.004246822 4 1 0.003508995 -0.002355851 -0.002334880 5 6 -0.002129737 0.000665675 -0.003226959 6 1 -0.000333554 0.000534233 -0.003200272 7 6 0.002175711 -0.000688741 0.002648962 8 1 0.000309421 -0.001058929 0.003056680 9 6 -0.001814937 -0.001943441 -0.001824676 10 1 -0.000425104 -0.000943745 -0.004179877 11 6 -0.001161572 -0.000497693 -0.000177763 12 1 -0.000108524 -0.000857924 0.004415775 13 1 -0.003890413 -0.002558140 -0.001258811 14 1 -0.002677213 0.004226720 0.000476973 15 8 0.003947727 0.000950480 -0.012494111 16 8 0.013614000 -0.005360207 0.011696789 17 1 -0.005431272 0.004593894 0.007543039 18 8 -0.002813134 0.000326830 0.012609446 19 8 -0.011849862 0.010445134 -0.011027358 20 1 0.008464586 0.000512462 -0.006688683 ------------------------------------------------------------------- Cartesian Forces: Max 0.013614000 RMS 0.005004697 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020623782 RMS 0.005627655 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= 5.22D-03 DEPred=-2.71D-03 R=-1.93D+00 Trust test=-1.93D+00 RLast= 5.17D-01 DXMaxT set to 2.52D-01 ITU= -1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.77923. Iteration 1 RMS(Cart)= 0.09245105 RMS(Int)= 0.00850233 Iteration 2 RMS(Cart)= 0.01262642 RMS(Int)= 0.00023179 Iteration 3 RMS(Cart)= 0.00028733 RMS(Int)= 0.00000659 Iteration 4 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000659 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04903 0.00410 0.00913 0.00000 0.00913 2.05817 R2 2.04593 0.00458 0.00909 0.00000 0.00909 2.05502 R3 2.04369 0.00472 0.01001 0.00000 0.01001 2.05370 R4 2.83979 0.00928 0.01542 0.00000 0.01542 2.85520 R5 2.05462 0.00322 0.00777 0.00000 0.00777 2.06240 R6 2.87848 0.01201 0.01672 0.00000 0.01672 2.89520 R7 2.66898 0.00982 0.02058 0.00000 0.02058 2.68956 R8 2.06008 0.00325 0.00702 0.00000 0.00702 2.06711 R9 2.77537 0.01050 0.01275 0.00000 0.01275 2.78812 R10 2.70548 0.01004 0.02685 0.00000 0.02685 2.73233 R11 2.03456 0.00428 0.00889 0.00000 0.00889 2.04345 R12 2.77764 0.00850 0.01564 0.00000 0.01564 2.79328 R13 2.05051 0.00443 0.00969 0.00000 0.00969 2.06020 R14 2.04639 0.00474 0.01041 0.00000 0.01041 2.05679 R15 2.05960 0.00491 0.01045 0.00000 0.01045 2.07005 R16 2.64893 0.02035 0.04325 0.00000 0.04325 2.69217 R17 1.80556 0.00794 0.01855 0.00000 0.01855 1.82411 R18 2.64713 0.02062 0.04319 0.00000 0.04319 2.69032 R19 1.80450 0.00876 0.01880 0.00000 0.01880 1.82331 A1 1.89836 -0.00088 -0.00078 0.00000 -0.00078 1.89758 A2 1.90111 -0.00092 -0.00231 0.00000 -0.00231 1.89880 A3 1.91466 0.00070 0.00358 0.00000 0.00358 1.91823 A4 1.90421 -0.00105 -0.00345 0.00000 -0.00345 1.90076 A5 1.92077 0.00105 0.00423 0.00000 0.00423 1.92500 A6 1.92439 0.00104 -0.00139 0.00000 -0.00139 1.92300 A7 1.92000 -0.00009 0.00284 0.00000 0.00286 1.92286 A8 1.94088 0.00516 0.01336 0.00000 0.01338 1.95426 A9 1.97164 -0.00772 -0.00867 0.00000 -0.00868 1.96296 A10 1.89990 -0.00378 0.00310 0.00000 0.00313 1.90303 A11 1.76893 0.00356 -0.00255 0.00000 -0.00255 1.76638 A12 1.95409 0.00258 -0.00921 0.00000 -0.00922 1.94487 A13 1.91031 -0.00371 0.00366 0.00000 0.00368 1.91399 A14 1.95866 0.00460 0.00974 0.00000 0.00976 1.96842 A15 1.94760 0.00255 -0.01057 0.00000 -0.01057 1.93703 A16 1.91972 -0.00039 0.00442 0.00000 0.00444 1.92416 A17 1.74886 0.00346 -0.00479 0.00000 -0.00479 1.74407 A18 1.96719 -0.00683 -0.00379 0.00000 -0.00380 1.96339 A19 2.06847 -0.00044 -0.00179 0.00000 -0.00179 2.06668 A20 2.10415 0.00163 0.00616 0.00000 0.00616 2.11031 A21 2.08290 -0.00114 -0.00492 0.00000 -0.00492 2.07798 A22 1.94341 0.00063 0.00382 0.00000 0.00382 1.94723 A23 1.94746 0.00082 -0.00081 0.00000 -0.00081 1.94665 A24 1.92770 0.00120 0.00472 0.00000 0.00473 1.93242 A25 1.90251 -0.00081 -0.00327 0.00000 -0.00327 1.89924 A26 1.86585 -0.00096 -0.00197 0.00000 -0.00197 1.86388 A27 1.87377 -0.00104 -0.00288 0.00000 -0.00288 1.87089 A28 1.90869 -0.00182 -0.01174 0.00000 -0.01174 1.89696 A29 1.75340 0.00949 -0.01072 0.00000 -0.01072 1.74268 A30 1.90182 -0.00031 -0.00795 0.00000 -0.00795 1.89387 A31 1.75656 0.00895 -0.01129 0.00000 -0.01129 1.74527 D1 -1.13561 0.00042 -0.00457 0.00000 -0.00457 -1.14019 D2 0.97060 -0.00102 0.01026 0.00000 0.01025 0.98085 D3 -3.09819 0.00051 0.00174 0.00000 0.00174 -3.09644 D4 3.05952 0.00042 -0.00851 0.00000 -0.00850 3.05102 D5 -1.11745 -0.00102 0.00632 0.00000 0.00632 -1.11113 D6 1.09695 0.00051 -0.00219 0.00000 -0.00219 1.09476 D7 0.95808 0.00038 -0.00604 0.00000 -0.00604 0.95205 D8 3.06430 -0.00106 0.00879 0.00000 0.00878 3.07308 D9 -1.00449 0.00047 0.00027 0.00000 0.00027 -1.00421 D10 0.67174 0.00089 0.05673 0.00000 0.05673 0.72847 D11 -1.46472 0.00091 0.04162 0.00000 0.04164 -1.42308 D12 2.59134 0.00432 0.04755 0.00000 0.04755 2.63889 D13 2.78975 0.00156 0.07114 0.00000 0.07113 2.86088 D14 0.65329 0.00157 0.05603 0.00000 0.05603 0.70933 D15 -1.57383 0.00498 0.06195 0.00000 0.06195 -1.51189 D16 -1.55224 0.00503 0.06503 0.00000 0.06503 -1.48721 D17 2.59449 0.00505 0.04993 0.00000 0.04993 2.64442 D18 0.36737 0.00846 0.05585 0.00000 0.05584 0.42321 D19 -1.22430 0.00628 0.05766 0.00000 0.05767 -1.16663 D20 3.00547 0.00778 0.05964 0.00000 0.05964 3.06510 D21 0.98308 0.00913 0.06123 0.00000 0.06122 1.04430 D22 -0.48940 -0.00106 -0.00611 0.00000 -0.00611 -0.49552 D23 2.90436 -0.00109 -0.00293 0.00000 -0.00293 2.90142 D24 -2.62052 0.00082 -0.02090 0.00000 -0.02089 -2.64141 D25 0.77324 0.00079 -0.01772 0.00000 -0.01771 0.75553 D26 1.72725 0.00059 -0.01558 0.00000 -0.01558 1.71167 D27 -1.16217 0.00056 -0.01240 0.00000 -0.01240 -1.17457 D28 1.00332 0.00857 0.06480 0.00000 0.06480 1.06811 D29 3.02428 0.00714 0.06245 0.00000 0.06244 3.08673 D30 -1.21921 0.00579 0.06336 0.00000 0.06336 -1.15585 D31 -0.63609 0.00000 0.00071 0.00000 0.00071 -0.63538 D32 -2.76622 0.00001 0.00278 0.00000 0.00278 -2.76344 D33 1.43417 -0.00001 0.00379 0.00000 0.00379 1.43796 D34 2.75974 -0.00014 0.00345 0.00000 0.00345 2.76319 D35 0.62960 -0.00013 0.00552 0.00000 0.00552 0.63512 D36 -1.45319 -0.00015 0.00653 0.00000 0.00653 -1.44666 D37 -1.73324 0.00731 0.22984 0.00000 0.22984 -1.50339 D38 -1.71476 0.00693 0.21724 0.00000 0.21724 -1.49751 Item Value Threshold Converged? Maximum Force 0.020624 0.000450 NO RMS Force 0.005628 0.000300 NO Maximum Displacement 0.447038 0.001800 NO RMS Displacement 0.100754 0.001200 NO Predicted change in Energy=-2.991051D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.311532 -2.698219 -0.381701 2 6 0 1.156677 -2.032688 -0.211372 3 1 0 1.458475 -2.111295 0.830421 4 1 0 1.983439 -2.348175 -0.842247 5 6 0 0.765314 -0.610298 -0.537693 6 1 0 0.551235 -0.513949 -1.603518 7 6 0 -0.460215 -0.155330 0.261267 8 1 0 -0.377554 -0.506575 1.293902 9 6 0 -1.731242 -0.611558 -0.333017 10 1 0 -1.771713 -0.770414 -1.401868 11 6 0 -2.994798 -0.542053 0.430852 12 1 0 -2.836904 -0.759841 1.487356 13 1 0 -3.738113 -1.232844 0.037247 14 1 0 -3.426024 0.463423 0.375997 15 8 0 1.849605 0.299728 -0.389992 16 8 0 2.196732 0.376116 0.989595 17 1 0 1.576062 1.056570 1.278576 18 8 0 -0.433739 1.273502 0.481097 19 8 0 -0.459412 1.925995 -0.783965 20 1 0 0.482999 1.927412 -0.990843 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089134 0.000000 3 H 1.768954 1.087472 0.000000 4 H 1.769154 1.086771 1.769045 0.000000 5 C 2.142351 1.510909 2.145974 2.144015 0.000000 6 H 2.514226 2.147370 3.049370 2.448495 1.091373 7 C 2.734097 2.522340 2.798412 3.463778 1.532075 8 H 2.843553 2.636046 2.482125 3.678167 2.161399 9 C 2.920523 3.220945 3.711751 4.132071 2.504932 10 H 3.016137 3.403834 4.149120 4.111408 2.684947 11 C 4.030027 4.457486 4.738546 5.446623 3.883449 12 H 4.142866 4.522666 4.550635 5.584404 4.135113 13 H 4.326947 4.965937 5.329665 5.895221 4.582463 14 H 4.953728 5.251354 5.540217 6.217033 4.422105 15 O 3.369485 2.439717 2.730463 2.689580 1.423254 16 O 3.858234 2.885545 2.599533 3.289817 2.313996 17 H 4.295812 3.455335 3.201568 4.031890 2.595109 18 O 4.132121 3.733608 3.893502 4.550883 2.454457 19 O 4.705266 4.314021 4.752288 4.923357 2.827257 20 H 4.668717 4.091920 4.536487 4.533657 2.593264 6 7 8 9 10 6 H 0.000000 7 C 2.151525 0.000000 8 H 3.042654 1.093865 0.000000 9 C 2.614077 1.475407 2.119047 0.000000 10 H 2.345746 2.205533 3.046386 1.081349 0.000000 11 C 4.088251 2.569518 2.756098 1.478141 2.215164 12 H 4.592761 2.741784 2.479914 2.135003 3.079345 13 H 4.648379 3.457721 3.660602 2.133219 2.480246 14 H 4.548881 3.031837 3.328155 2.128514 2.723950 15 O 1.954605 2.442640 2.906177 3.695424 3.909353 16 O 3.197516 2.805755 2.738374 4.260725 4.773068 17 H 3.438498 2.578768 2.502053 4.039572 4.661572 18 O 2.917323 1.445886 1.957672 2.428939 3.084368 19 O 2.765212 2.329040 3.200254 2.874035 3.061791 20 H 2.517989 2.606770 3.447449 3.432487 3.539906 11 12 13 14 15 11 C 0.000000 12 H 1.090212 0.000000 13 H 1.088409 1.771645 0.000000 14 H 1.095421 1.754581 1.757690 0.000000 15 O 4.985040 5.158536 5.809811 5.333460 0.000000 16 O 5.301623 5.184173 6.222387 5.656810 1.424638 17 H 4.915993 4.776736 5.918003 5.117356 1.852500 18 O 3.139711 3.304881 4.171050 3.101780 2.630721 19 O 3.741019 4.245596 4.626287 3.505056 2.851581 20 H 4.496059 4.938072 5.372334 4.392263 2.208617 16 17 18 19 20 16 O 0.000000 17 H 0.965277 0.000000 18 O 2.825464 2.173093 0.000000 19 O 3.550033 3.025414 1.423654 0.000000 20 H 3.043934 2.665224 1.853272 0.964852 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 -0.322991 2.693860 -0.386575 2 6 0 -1.165937 2.025309 -0.217175 3 1 0 -1.469993 2.103803 0.823970 4 1 0 -1.992694 2.337050 -0.849917 5 6 0 -0.768593 0.604086 -0.541347 6 1 0 -0.552143 0.507496 -1.606671 7 6 0 0.457137 0.154538 0.260369 8 1 0 0.371204 0.506486 1.292497 9 6 0 1.727550 0.614977 -0.331976 10 1 0 1.769436 0.772932 -1.400906 11 6 0 2.989917 0.550998 0.434338 12 1 0 2.829211 0.769229 1.490326 13 1 0 3.731360 1.244202 0.041446 14 1 0 3.425038 -0.452896 0.381292 15 8 0 -1.849718 -0.309882 -0.394783 16 8 0 -2.199153 -0.386221 0.984224 17 1 0 -1.576465 -1.064040 1.275048 18 8 0 0.435640 -1.274166 0.481567 19 8 0 0.466160 -1.927804 -0.782797 20 1 0 -0.475847 -1.932984 -0.991446 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2026550 1.2425961 0.9524502 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 514.5489321131 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 514.5369547527 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 Lowest energy guess from the checkpoint file: "23-hp-ss-avtz-16ooh-15-p408.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999974 -0.004056 -0.001452 0.005802 Ang= -0.83 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999697 0.012917 0.004623 -0.020447 Ang= 2.82 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.837973021 A.U. after 10 cycles NFock= 10 Conv=0.72D-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 -0.000459798 -0.000802380 -0.000019366 2 6 -0.000045789 -0.001324556 -0.000395360 3 1 0.000287466 -0.000352889 0.000777730 4 1 0.000739364 -0.000722072 -0.000422743 5 6 0.001471474 0.000521155 -0.001630833 6 1 -0.000460925 -0.000200621 -0.000759038 7 6 -0.000051238 0.002292582 0.002024205 8 1 0.000053362 -0.001041190 0.000562401 9 6 -0.001288127 -0.001323707 -0.000764208 10 1 -0.000012403 -0.000512735 -0.000813787 11 6 -0.000419935 -0.000257422 -0.000116116 12 1 -0.000051132 -0.000151553 0.000962598 13 1 -0.000985504 -0.000425519 -0.000149721 14 1 -0.000674183 0.000964096 0.000179029 15 8 0.000456960 -0.000684484 0.000910543 16 8 0.001103821 0.000620624 -0.001631376 17 1 -0.000218689 0.001785581 0.002741278 18 8 -0.000946343 -0.000743490 -0.000897989 19 8 -0.000331875 0.000671508 0.001722238 20 1 0.001833494 0.001687071 -0.002279485 ------------------------------------------------------------------- Cartesian Forces: Max 0.002741278 RMS 0.001032307 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005779381 RMS 0.001415706 Search for a local minimum. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 4 ITU= 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00264 0.00435 0.00571 0.00754 0.00884 Eigenvalues --- 0.00925 0.01000 0.01055 0.03425 0.04121 Eigenvalues --- 0.04446 0.04953 0.05700 0.05750 0.05776 Eigenvalues --- 0.07145 0.07350 0.07567 0.08378 0.14981 Eigenvalues --- 0.15551 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16003 0.16066 0.17336 0.18463 Eigenvalues --- 0.20406 0.21213 0.22084 0.25003 0.26840 Eigenvalues --- 0.28145 0.30142 0.33148 0.33320 0.33450 Eigenvalues --- 0.33742 0.33940 0.33985 0.34090 0.34186 Eigenvalues --- 0.34305 0.34498 0.35052 0.36538 0.37082 Eigenvalues --- 0.37648 0.40115 0.51472 0.52194 RFO step: Lambda=-8.43287189D-04 EMin= 2.64153223D-03 Quartic linear search produced a step of 0.04272. Iteration 1 RMS(Cart)= 0.05673615 RMS(Int)= 0.00168805 Iteration 2 RMS(Cart)= 0.00187122 RMS(Int)= 0.00000796 Iteration 3 RMS(Cart)= 0.00000313 RMS(Int)= 0.00000777 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000777 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05817 0.00085 -0.00011 0.00143 0.00132 2.05949 R2 2.05502 0.00085 -0.00011 0.00147 0.00136 2.05639 R3 2.05370 0.00102 -0.00012 0.00178 0.00166 2.05536 R4 2.85520 0.00314 -0.00019 0.00805 0.00786 2.86307 R5 2.06240 0.00081 -0.00009 0.00142 0.00132 2.06372 R6 2.89520 0.00286 -0.00020 0.00805 0.00785 2.90305 R7 2.68956 0.00233 -0.00025 0.00336 0.00311 2.69267 R8 2.06711 0.00087 -0.00008 0.00166 0.00158 2.06868 R9 2.78812 0.00377 -0.00015 0.00894 0.00879 2.79690 R10 2.73233 0.00138 -0.00032 0.00099 0.00066 2.73299 R11 2.04345 0.00088 -0.00011 0.00148 0.00138 2.04483 R12 2.79328 0.00228 -0.00019 0.00476 0.00458 2.79786 R13 2.06020 0.00095 -0.00012 0.00167 0.00155 2.06175 R14 2.05679 0.00100 -0.00013 0.00171 0.00158 2.05838 R15 2.07005 0.00114 -0.00013 0.00216 0.00203 2.07208 R16 2.69217 0.00142 -0.00052 -0.00007 -0.00059 2.69158 R17 1.82411 0.00222 -0.00022 0.00199 0.00177 1.82588 R18 2.69032 0.00155 -0.00052 0.00024 -0.00028 2.69003 R19 1.82331 0.00228 -0.00023 0.00212 0.00189 1.82519 A1 1.89758 -0.00034 0.00001 -0.00214 -0.00213 1.89545 A2 1.89880 -0.00044 0.00003 -0.00210 -0.00207 1.89673 A3 1.91823 0.00035 -0.00004 0.00148 0.00144 1.91967 A4 1.90076 -0.00038 0.00004 -0.00161 -0.00157 1.89919 A5 1.92500 0.00024 -0.00005 0.00095 0.00089 1.92589 A6 1.92300 0.00053 0.00002 0.00328 0.00329 1.92630 A7 1.92286 -0.00032 -0.00003 -0.00536 -0.00540 1.91746 A8 1.95426 0.00029 -0.00016 0.00148 0.00129 1.95555 A9 1.96296 0.00032 0.00010 0.00425 0.00434 1.96730 A10 1.90303 -0.00027 -0.00004 -0.00636 -0.00641 1.89662 A11 1.76638 0.00003 0.00003 0.00140 0.00145 1.76783 A12 1.94487 -0.00012 0.00011 0.00393 0.00402 1.94889 A13 1.91399 -0.00034 -0.00004 -0.00637 -0.00643 1.90756 A14 1.96842 0.00046 -0.00012 0.00219 0.00204 1.97046 A15 1.93703 -0.00015 0.00013 0.00391 0.00402 1.94104 A16 1.92416 -0.00046 -0.00005 -0.00704 -0.00710 1.91705 A17 1.74407 0.00021 0.00006 0.00359 0.00367 1.74773 A18 1.96339 0.00021 0.00005 0.00328 0.00331 1.96670 A19 2.06668 -0.00008 0.00002 0.00023 0.00025 2.06693 A20 2.11031 0.00030 -0.00007 0.00081 0.00074 2.11105 A21 2.07798 -0.00020 0.00006 -0.00020 -0.00015 2.07784 A22 1.94723 0.00010 -0.00005 0.00017 0.00013 1.94735 A23 1.94665 0.00048 0.00001 0.00297 0.00298 1.94963 A24 1.93242 0.00032 -0.00006 0.00122 0.00116 1.93358 A25 1.89924 -0.00027 0.00004 -0.00095 -0.00091 1.89833 A26 1.86388 -0.00030 0.00002 -0.00189 -0.00186 1.86202 A27 1.87089 -0.00040 0.00003 -0.00184 -0.00181 1.86908 A28 1.89696 0.00578 0.00014 0.02039 0.02053 1.91749 A29 1.74268 0.00429 0.00013 0.02558 0.02571 1.76839 A30 1.89387 0.00557 0.00010 0.01946 0.01955 1.91343 A31 1.74527 0.00439 0.00014 0.02604 0.02618 1.77144 D1 -1.14019 0.00010 0.00006 0.00088 0.00093 -1.13925 D2 0.98085 -0.00027 -0.00012 -0.00996 -0.01009 0.97077 D3 -3.09644 0.00007 -0.00002 -0.00004 -0.00005 -3.09650 D4 3.05102 0.00014 0.00010 0.00200 0.00210 3.05312 D5 -1.11113 -0.00022 -0.00008 -0.00884 -0.00892 -1.12005 D6 1.09476 0.00011 0.00003 0.00108 0.00111 1.09587 D7 0.95205 0.00012 0.00007 0.00129 0.00136 0.95340 D8 3.07308 -0.00025 -0.00011 -0.00955 -0.00966 3.06342 D9 -1.00421 0.00009 0.00000 0.00037 0.00037 -1.00384 D10 0.72847 0.00016 -0.00069 0.05891 0.05823 0.78670 D11 -1.42308 0.00068 -0.00050 0.07116 0.07066 -1.35242 D12 2.63889 0.00015 -0.00058 0.06178 0.06120 2.70009 D13 2.86088 -0.00024 -0.00086 0.04870 0.04785 2.90872 D14 0.70933 0.00028 -0.00068 0.06095 0.06028 0.76960 D15 -1.51189 -0.00025 -0.00075 0.05157 0.05082 -1.46106 D16 -1.48721 -0.00041 -0.00079 0.04890 0.04811 -1.43910 D17 2.64442 0.00011 -0.00060 0.06115 0.06054 2.70497 D18 0.42321 -0.00042 -0.00068 0.05178 0.05109 0.47430 D19 -1.16663 -0.00018 -0.00070 0.01857 0.01787 -1.14876 D20 3.06510 0.00004 -0.00072 0.02216 0.02144 3.08654 D21 1.04430 0.00037 -0.00074 0.02712 0.02639 1.07069 D22 -0.49552 -0.00010 0.00007 0.00865 0.00873 -0.48679 D23 2.90142 -0.00014 0.00004 0.00495 0.00499 2.90641 D24 -2.64141 0.00035 0.00025 0.02057 0.02082 -2.62059 D25 0.75553 0.00032 0.00021 0.01687 0.01708 0.77261 D26 1.71167 0.00025 0.00019 0.01850 0.01870 1.73037 D27 -1.17457 0.00022 0.00015 0.01480 0.01496 -1.15962 D28 1.06811 0.00033 -0.00078 0.02937 0.02858 1.09670 D29 3.08673 -0.00001 -0.00076 0.02543 0.02468 3.11140 D30 -1.15585 -0.00034 -0.00077 0.02061 0.01984 -1.13601 D31 -0.63538 0.00003 -0.00001 -0.00240 -0.00241 -0.63778 D32 -2.76344 -0.00004 -0.00003 -0.00341 -0.00345 -2.76689 D33 1.43796 -0.00007 -0.00005 -0.00385 -0.00390 1.43406 D34 2.76319 -0.00002 -0.00004 -0.00619 -0.00623 2.75696 D35 0.63512 -0.00009 -0.00007 -0.00720 -0.00727 0.62785 D36 -1.44666 -0.00012 -0.00008 -0.00764 -0.00772 -1.45438 D37 -1.50339 -0.00097 -0.00278 -0.07434 -0.07713 -1.58052 D38 -1.49751 -0.00114 -0.00263 -0.09789 -0.10052 -1.59804 Item Value Threshold Converged? Maximum Force 0.005779 0.000450 NO RMS Force 0.001416 0.000300 NO Maximum Displacement 0.238104 0.001800 NO RMS Displacement 0.057139 0.001200 NO Predicted change in Energy=-4.449279D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.279108 -2.689424 -0.419250 2 6 0 1.135784 -2.044742 -0.223730 3 1 0 1.420112 -2.152654 0.821104 4 1 0 1.965209 -2.368783 -0.848256 5 6 0 0.779299 -0.603672 -0.526503 6 1 0 0.582635 -0.486570 -1.594321 7 6 0 -0.458946 -0.139516 0.255358 8 1 0 -0.373713 -0.468056 1.296110 9 6 0 -1.726438 -0.635756 -0.325832 10 1 0 -1.761002 -0.839866 -1.387923 11 6 0 -2.995631 -0.552871 0.432021 12 1 0 -2.839242 -0.730264 1.497115 13 1 0 -3.732593 -1.264867 0.062689 14 1 0 -3.438712 0.445973 0.340945 15 8 0 1.878691 0.284699 -0.346277 16 8 0 2.244870 0.328698 1.029470 17 1 0 1.697676 1.058487 1.348146 18 8 0 -0.453931 1.294878 0.439994 19 8 0 -0.518760 1.940401 -0.827074 20 1 0 0.417940 2.053411 -1.033691 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089833 0.000000 3 H 1.768754 1.088194 0.000000 4 H 1.769122 1.087649 1.769352 0.000000 5 C 2.147570 1.515070 2.150821 2.150703 0.000000 6 H 2.515051 2.147648 3.051472 2.451703 1.092074 7 C 2.738950 2.530331 2.811344 3.473345 1.536228 8 H 2.881512 2.659781 2.506254 3.698868 2.160960 9 C 2.872019 3.191862 3.676577 4.111516 2.513964 10 H 2.919116 3.346407 4.089340 4.063678 2.692762 11 C 4.001679 4.441203 4.712693 5.435677 3.895054 12 H 4.151490 4.526587 4.541176 5.591803 4.147878 13 H 4.284317 4.938759 5.283345 5.874811 4.597989 14 H 4.922479 5.239135 5.530966 6.208012 4.432363 15 O 3.377780 2.448106 2.741124 2.701932 1.424902 16 O 3.882276 2.904101 2.623118 3.298555 2.332008 17 H 4.379824 3.523712 3.265921 4.079452 2.668425 18 O 4.141293 3.757764 3.942431 4.575395 2.461598 19 O 4.715739 4.356938 4.819628 4.973894 2.871865 20 H 4.784485 4.238656 4.704849 4.688734 2.729086 6 7 8 9 10 6 H 0.000000 7 C 2.150964 0.000000 8 H 3.044591 1.094700 0.000000 9 C 2.638775 1.480058 2.118651 0.000000 10 H 2.379086 2.210478 3.044149 1.082078 0.000000 11 C 4.112717 2.576207 2.761937 1.480562 2.217853 12 H 4.617965 2.748955 2.487566 2.137850 3.081892 13 H 4.687496 3.467031 3.665829 2.138081 2.484366 14 H 4.559180 3.037948 3.337964 2.132279 2.730765 15 O 1.957609 2.450809 2.887455 3.720834 3.949309 16 O 3.211225 2.851157 2.750072 4.305612 4.822483 17 H 3.505514 2.698224 2.573654 4.170997 4.801278 18 O 2.895939 1.446238 1.961455 2.435798 3.099492 19 O 2.773433 2.345483 3.213972 2.888998 3.096385 20 H 2.606326 2.690633 3.523136 3.511558 3.639275 11 12 13 14 15 11 C 0.000000 12 H 1.091032 0.000000 13 H 1.089246 1.772414 0.000000 14 H 1.096496 1.754886 1.758057 0.000000 15 O 5.006624 5.165959 5.835659 5.364052 0.000000 16 O 5.347612 5.214239 6.261324 5.726336 1.424325 17 H 5.046077 4.879083 6.044683 5.269926 1.871519 18 O 3.142369 3.302789 4.176635 3.104734 2.660791 19 O 3.733178 4.233077 4.625380 3.481911 2.953013 20 H 4.538004 4.976250 5.425859 4.398551 2.394718 16 17 18 19 20 16 O 0.000000 17 H 0.966213 0.000000 18 O 2.926519 2.347346 0.000000 19 O 3.698918 3.228304 1.423505 0.000000 20 H 3.250991 2.881102 1.872773 0.965851 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 -0.318069 2.670546 -0.467612 2 6 0 -1.167194 2.015035 -0.275190 3 1 0 -1.469629 2.134537 0.763279 4 1 0 -1.991815 2.315668 -0.917530 5 6 0 -0.782771 0.575458 -0.549554 6 1 0 -0.567467 0.444974 -1.612212 7 6 0 0.450354 0.143898 0.258628 8 1 0 0.343466 0.487172 1.292604 9 6 0 1.718655 0.651730 -0.310661 10 1 0 1.766624 0.839808 -1.375189 11 6 0 2.976941 0.601476 0.467961 12 1 0 2.800972 0.792855 1.527564 13 1 0 3.708031 1.319615 0.098852 14 1 0 3.437470 -0.391268 0.399580 15 8 0 -1.870375 -0.327897 -0.372320 16 8 0 -2.257394 -0.356452 0.998119 17 1 0 -1.703570 -1.072121 1.336741 18 8 0 0.465594 -1.287335 0.465853 19 8 0 0.560762 -1.951371 -0.789680 20 1 0 -0.370625 -2.082924 -1.008954 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1650372 1.2201527 0.9361129 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 511.0026753641 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 510.9907086041 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.91D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-15-p408.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999952 0.005833 0.005033 -0.006058 Ang= 1.12 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.838089193 A.U. after 13 cycles NFock= 13 Conv=0.53D-08 -V/T= 2.0058 = 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 -0.000203531 -0.000251049 -0.000002784 2 6 -0.000204112 -0.000012429 0.000158066 3 1 0.000156738 -0.000200265 0.000502650 4 1 0.000388534 -0.000060187 -0.000178527 5 6 -0.000078285 0.001032482 0.000727060 6 1 0.000353032 0.000576840 -0.000385173 7 6 0.001254873 0.001791729 -0.000449800 8 1 0.000213165 0.000363532 0.000495002 9 6 -0.000171194 -0.000274559 -0.000417141 10 1 0.000037184 -0.000410031 -0.000418868 11 6 0.000055094 0.000192524 -0.000163196 12 1 0.000019424 -0.000088407 0.000448341 13 1 -0.000289696 -0.000250387 -0.000157334 14 1 -0.000219924 0.000417037 0.000104558 15 8 -0.000562853 0.000471095 -0.000525950 16 8 -0.001238456 -0.000752301 -0.000408498 17 1 -0.000322091 -0.000023173 -0.000753924 18 8 0.000641379 -0.000748992 0.000777340 19 8 0.000066291 -0.001162242 -0.000011355 20 1 0.000104429 -0.000611218 0.000659533 ------------------------------------------------------------------- Cartesian Forces: Max 0.001791729 RMS 0.000533881 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003766594 RMS 0.000842247 Search for a local minimum. Step number 5 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 3 2 4 5 DE= -1.16D-04 DEPred=-4.45D-04 R= 2.61D-01 Trust test= 2.61D-01 RLast= 2.31D-01 DXMaxT set to 2.52D-01 ITU= 0 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00308 0.00436 0.00574 0.00831 0.00877 Eigenvalues --- 0.00903 0.00997 0.01087 0.03665 0.04099 Eigenvalues --- 0.04584 0.05003 0.05684 0.05732 0.06238 Eigenvalues --- 0.07125 0.07336 0.07523 0.08330 0.14639 Eigenvalues --- 0.15561 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16002 0.16004 0.16026 0.17724 0.19149 Eigenvalues --- 0.20499 0.21412 0.22084 0.25003 0.28209 Eigenvalues --- 0.29489 0.31050 0.33274 0.33389 0.33698 Eigenvalues --- 0.33778 0.33945 0.33994 0.34092 0.34169 Eigenvalues --- 0.34302 0.34564 0.35082 0.36991 0.37643 Eigenvalues --- 0.37841 0.42868 0.51163 0.51476 RFO step: Lambda=-1.53218753D-04 EMin= 3.08203117D-03 Quartic linear search produced a step of -0.43298. Iteration 1 RMS(Cart)= 0.04592147 RMS(Int)= 0.00109935 Iteration 2 RMS(Cart)= 0.00128153 RMS(Int)= 0.00000324 Iteration 3 RMS(Cart)= 0.00000227 RMS(Int)= 0.00000296 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000296 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05949 0.00031 -0.00057 0.00165 0.00108 2.06056 R2 2.05639 0.00054 -0.00059 0.00206 0.00147 2.05786 R3 2.05536 0.00042 -0.00072 0.00205 0.00133 2.05669 R4 2.86307 0.00063 -0.00340 0.00620 0.00280 2.86587 R5 2.06372 0.00037 -0.00057 0.00165 0.00107 2.06479 R6 2.90305 -0.00118 -0.00340 0.00302 -0.00038 2.90267 R7 2.69267 -0.00204 -0.00135 -0.00004 -0.00139 2.69129 R8 2.06868 0.00038 -0.00068 0.00177 0.00109 2.06977 R9 2.79690 0.00086 -0.00381 0.00688 0.00308 2.79998 R10 2.73299 -0.00232 -0.00029 -0.00169 -0.00198 2.73101 R11 2.04483 0.00049 -0.00060 0.00193 0.00133 2.04616 R12 2.79786 0.00051 -0.00198 0.00412 0.00214 2.79999 R13 2.06175 0.00045 -0.00067 0.00203 0.00136 2.06311 R14 2.05838 0.00041 -0.00069 0.00202 0.00133 2.05971 R15 2.07208 0.00046 -0.00088 0.00236 0.00148 2.07356 R16 2.69158 -0.00155 0.00026 -0.00024 0.00002 2.69160 R17 1.82588 -0.00008 -0.00077 0.00176 0.00099 1.82687 R18 2.69003 -0.00139 0.00012 0.00015 0.00027 2.69031 R19 1.82519 -0.00011 -0.00082 0.00184 0.00102 1.82621 A1 1.89545 -0.00014 0.00092 -0.00157 -0.00065 1.89480 A2 1.89673 0.00001 0.00090 -0.00115 -0.00025 1.89648 A3 1.91967 0.00012 -0.00062 0.00137 0.00075 1.92043 A4 1.89919 -0.00009 0.00068 -0.00148 -0.00080 1.89839 A5 1.92589 0.00019 -0.00039 0.00128 0.00090 1.92679 A6 1.92630 -0.00011 -0.00143 0.00143 0.00000 1.92630 A7 1.91746 0.00001 0.00234 0.00096 0.00329 1.92076 A8 1.95555 0.00001 -0.00056 0.00169 0.00113 1.95668 A9 1.96730 0.00096 -0.00188 0.00249 0.00062 1.96792 A10 1.89662 0.00055 0.00277 0.00026 0.00303 1.89965 A11 1.76783 -0.00029 -0.00063 -0.00116 -0.00179 1.76604 A12 1.94889 -0.00125 -0.00174 -0.00450 -0.00623 1.94266 A13 1.90756 0.00059 0.00278 -0.00066 0.00212 1.90967 A14 1.97046 -0.00018 -0.00088 0.00167 0.00080 1.97126 A15 1.94104 -0.00121 -0.00174 -0.00344 -0.00517 1.93587 A16 1.91705 0.00004 0.00308 -0.00065 0.00242 1.91948 A17 1.74773 -0.00034 -0.00159 -0.00046 -0.00206 1.74567 A18 1.96670 0.00112 -0.00143 0.00319 0.00177 1.96847 A19 2.06693 0.00010 -0.00011 0.00029 0.00019 2.06711 A20 2.11105 -0.00015 -0.00032 0.00035 0.00003 2.11108 A21 2.07784 0.00005 0.00006 -0.00023 -0.00017 2.07767 A22 1.94735 0.00003 -0.00005 0.00027 0.00022 1.94757 A23 1.94963 -0.00003 -0.00129 0.00156 0.00027 1.94990 A24 1.93358 0.00015 -0.00050 0.00141 0.00091 1.93449 A25 1.89833 -0.00002 0.00039 -0.00080 -0.00041 1.89792 A26 1.86202 -0.00010 0.00081 -0.00150 -0.00070 1.86132 A27 1.86908 -0.00003 0.00078 -0.00115 -0.00037 1.86871 A28 1.91749 -0.00377 -0.00889 0.00187 -0.00702 1.91047 A29 1.76839 -0.00148 -0.01113 0.00895 -0.00219 1.76620 A30 1.91343 -0.00350 -0.00847 0.00226 -0.00621 1.90722 A31 1.77144 -0.00158 -0.01133 0.00876 -0.00257 1.76888 D1 -1.13925 -0.00015 -0.00040 0.00047 0.00007 -1.13918 D2 0.97077 0.00056 0.00437 0.00258 0.00695 0.97772 D3 -3.09650 -0.00035 0.00002 -0.00009 -0.00007 -3.09657 D4 3.05312 -0.00018 -0.00091 0.00073 -0.00018 3.05294 D5 -1.12005 0.00053 0.00386 0.00284 0.00671 -1.11334 D6 1.09587 -0.00037 -0.00048 0.00017 -0.00031 1.09556 D7 0.95340 -0.00013 -0.00059 0.00083 0.00024 0.95364 D8 3.06342 0.00058 0.00418 0.00294 0.00712 3.07054 D9 -1.00384 -0.00032 -0.00016 0.00027 0.00010 -1.00374 D10 0.78670 0.00010 -0.02521 -0.02540 -0.05061 0.73609 D11 -1.35242 -0.00024 -0.03059 -0.02522 -0.05582 -1.40824 D12 2.70009 -0.00061 -0.02650 -0.02806 -0.05456 2.64554 D13 2.90872 0.00050 -0.02072 -0.02292 -0.04364 2.86509 D14 0.76960 0.00015 -0.02610 -0.02275 -0.04885 0.72076 D15 -1.46106 -0.00021 -0.02200 -0.02559 -0.04759 -1.50865 D16 -1.43910 -0.00018 -0.02083 -0.02647 -0.04730 -1.48640 D17 2.70497 -0.00053 -0.02621 -0.02629 -0.05251 2.65246 D18 0.47430 -0.00089 -0.02212 -0.02913 -0.05125 0.42305 D19 -1.14876 -0.00048 -0.00774 -0.00587 -0.01360 -1.16237 D20 3.08654 -0.00075 -0.00928 -0.00743 -0.01670 3.06984 D21 1.07069 -0.00071 -0.01143 -0.00526 -0.01669 1.05400 D22 -0.48679 0.00065 -0.00378 0.01465 0.01088 -0.47591 D23 2.90641 0.00065 -0.00216 0.01283 0.01067 2.91708 D24 -2.62059 -0.00001 -0.00901 0.01482 0.00581 -2.61478 D25 0.77261 0.00000 -0.00739 0.01300 0.00561 0.77822 D26 1.73037 -0.00022 -0.00809 0.01403 0.00593 1.73630 D27 -1.15962 -0.00022 -0.00648 0.01221 0.00573 -1.15389 D28 1.09670 -0.00069 -0.01238 -0.00934 -0.02172 1.07497 D29 3.11140 -0.00065 -0.01068 -0.01165 -0.02233 3.08907 D30 -1.13601 -0.00034 -0.00859 -0.01136 -0.01995 -1.15596 D31 -0.63778 -0.00005 0.00104 -0.00358 -0.00254 -0.64032 D32 -2.76689 -0.00002 0.00149 -0.00385 -0.00236 -2.76925 D33 1.43406 -0.00006 0.00169 -0.00436 -0.00267 1.43139 D34 2.75696 -0.00005 0.00270 -0.00549 -0.00279 2.75417 D35 0.62785 -0.00003 0.00315 -0.00576 -0.00261 0.62524 D36 -1.45438 -0.00007 0.00334 -0.00627 -0.00293 -1.45731 D37 -1.58052 0.00016 0.03339 0.03330 0.06670 -1.51382 D38 -1.59804 0.00044 0.04352 0.04322 0.08675 -1.51129 Item Value Threshold Converged? Maximum Force 0.003767 0.000450 NO RMS Force 0.000842 0.000300 NO Maximum Displacement 0.168718 0.001800 NO RMS Displacement 0.045765 0.001200 NO Predicted change in Energy=-1.386761D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.316526 -2.708125 -0.391515 2 6 0 1.161658 -2.041571 -0.217053 3 1 0 1.462195 -2.128487 0.826012 4 1 0 1.990401 -2.357608 -0.847781 5 6 0 0.770253 -0.611746 -0.536944 6 1 0 0.556570 -0.511576 -1.603795 7 6 0 -0.461399 -0.157303 0.260485 8 1 0 -0.376345 -0.509708 1.294025 9 6 0 -1.737034 -0.625125 -0.330521 10 1 0 -1.774218 -0.809720 -1.396805 11 6 0 -3.006237 -0.537752 0.429022 12 1 0 -2.853470 -0.739332 1.491070 13 1 0 -3.754629 -1.230928 0.045081 14 1 0 -3.434565 0.470030 0.358804 15 8 0 1.851532 0.302534 -0.384694 16 8 0 2.215260 0.382646 0.990083 17 1 0 1.608394 1.065975 1.305295 18 8 0 -0.436378 1.271053 0.478988 19 8 0 -0.467873 1.939345 -0.777663 20 1 0 0.471714 1.966906 -1.001998 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090403 0.000000 3 H 1.769437 1.088972 0.000000 4 H 1.769999 1.088353 1.770051 0.000000 5 C 2.149842 1.516552 2.153355 2.152537 0.000000 6 H 2.520331 2.151760 3.055899 2.456677 1.092641 7 C 2.745353 2.532355 2.811690 3.475761 1.536027 8 H 2.855547 2.644884 2.493935 3.688299 2.162764 9 C 2.925700 3.228252 3.719238 4.142804 2.515806 10 H 2.997625 3.395385 4.141791 4.107279 2.693119 11 C 4.052721 4.477748 4.759718 5.468865 3.898774 12 H 4.179611 4.553544 4.582251 5.617128 4.154575 13 H 4.352819 4.989562 5.350768 5.922160 4.603987 14 H 4.973362 5.269252 5.563168 6.235514 4.433182 15 O 3.379402 2.449257 2.743585 2.703718 1.424167 16 O 3.881606 2.905870 2.626750 3.307158 2.325655 17 H 4.334965 3.489120 3.233524 4.062337 2.628892 18 O 4.142281 3.743216 3.909204 4.562538 2.456218 19 O 4.728992 4.337896 4.779560 4.950942 2.845868 20 H 4.717275 4.142469 4.592920 4.586023 2.637204 6 7 8 9 10 6 H 0.000000 7 C 2.153442 0.000000 8 H 3.044289 1.095275 0.000000 9 C 2.625784 1.481685 2.122251 0.000000 10 H 2.358879 2.212635 3.047068 1.082783 0.000000 11 C 4.102027 2.578632 2.768637 1.481693 2.219342 12 H 4.610687 2.752290 2.495537 2.139548 3.083758 13 H 4.671477 3.470509 3.673258 2.139804 2.485655 14 H 4.554614 3.040219 3.344733 2.134513 2.734351 15 O 1.955992 2.444863 2.905386 3.706925 3.925244 16 O 3.206101 2.826369 2.757734 4.287217 4.799470 17 H 3.472435 2.621466 2.534185 4.089939 4.718225 18 O 2.915767 1.445189 1.959337 2.437724 3.104518 19 O 2.781904 2.339600 3.209070 2.896068 3.106000 20 H 2.551907 2.641369 3.482032 3.471033 3.593012 11 12 13 14 15 11 C 0.000000 12 H 1.091750 0.000000 13 H 1.089952 1.773312 0.000000 14 H 1.097279 1.755635 1.759012 0.000000 15 O 4.996612 5.171172 5.827971 5.340755 0.000000 16 O 5.331600 5.215540 6.255895 5.685655 1.424335 17 H 4.963327 4.816833 5.968745 5.165504 1.870300 18 O 3.142999 3.302770 4.178393 3.105673 2.630306 19 O 3.746383 4.244235 4.640076 3.500243 2.865870 20 H 4.518547 4.959432 5.402267 4.399027 2.248353 16 17 18 19 20 16 O 0.000000 17 H 0.966739 0.000000 18 O 2.842828 2.214935 0.000000 19 O 3.570355 3.067959 1.423649 0.000000 20 H 3.085161 2.725311 1.871407 0.966390 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 -0.327794 2.705475 -0.388145 2 6 0 -1.170804 2.035121 -0.218032 3 1 0 -1.475031 2.118273 0.824269 4 1 0 -1.998778 2.349389 -0.850650 5 6 0 -0.772649 0.607662 -0.540155 6 1 0 -0.555145 0.510968 -1.606553 7 6 0 0.458250 0.156191 0.260121 8 1 0 0.368469 0.505714 1.294240 9 6 0 1.733890 0.630560 -0.325633 10 1 0 1.773754 0.817921 -1.391338 11 6 0 3.000989 0.546398 0.437774 12 1 0 2.844010 0.744757 1.499814 13 1 0 3.747826 1.243502 0.057938 14 1 0 3.433574 -0.459488 0.366474 15 8 0 -1.850738 -0.311305 -0.393619 16 8 0 -2.218552 -0.396247 0.979781 17 1 0 -1.609967 -1.077916 1.295274 18 8 0 0.438251 -1.272786 0.475052 19 8 0 0.476454 -1.937858 -0.783119 20 1 0 -0.462291 -1.968625 -1.010544 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1871496 1.2330631 0.9433201 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 512.7970101695 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 = 512.7850597699 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.96D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-15-p408.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999951 -0.007065 -0.004189 0.005592 Ang= -1.14 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.838255895 A.U. after 13 cycles NFock= 13 Conv=0.34D-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 -0.000063215 0.000097845 -0.000021495 2 6 -0.000074944 0.000246412 -0.000128667 3 1 0.000008564 0.000084290 -0.000028298 4 1 -0.000037272 0.000067530 -0.000005282 5 6 0.000330530 -0.000386231 -0.000174652 6 1 0.000095508 -0.000085841 0.000009185 7 6 -0.000507257 0.000737834 0.000274499 8 1 -0.000037339 -0.000120924 -0.000001029 9 6 -0.000089244 0.000014016 0.000011634 10 1 0.000081908 -0.000302962 0.000120348 11 6 0.000146632 0.000193709 -0.000101979 12 1 0.000013403 -0.000031953 -0.000001215 13 1 0.000104653 0.000033719 -0.000037929 14 1 0.000103828 -0.000032821 0.000057160 15 8 0.000021932 0.000243066 0.000899873 16 8 0.000486733 -0.000933656 -0.000419452 17 1 -0.000339387 0.000539614 -0.000572387 18 8 0.000229507 -0.000021237 -0.000761529 19 8 -0.001107548 -0.000274075 0.000228122 20 1 0.000633008 -0.000068335 0.000653095 ------------------------------------------------------------------- Cartesian Forces: Max 0.001107548 RMS 0.000347291 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001328521 RMS 0.000322670 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= -1.67D-04 DEPred=-1.39D-04 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 1.94D-01 DXNew= 4.2426D-01 5.8268D-01 Trust test= 1.20D+00 RLast= 1.94D-01 DXMaxT set to 4.24D-01 ITU= 1 0 0 -1 1 0 Eigenvalues --- 0.00312 0.00436 0.00573 0.00784 0.00883 Eigenvalues --- 0.00893 0.00997 0.01167 0.03577 0.04086 Eigenvalues --- 0.04587 0.04940 0.05678 0.05725 0.05828 Eigenvalues --- 0.07123 0.07326 0.07635 0.08381 0.15561 Eigenvalues --- 0.15965 0.15993 0.16000 0.16000 0.16000 Eigenvalues --- 0.16002 0.16006 0.17078 0.17887 0.20258 Eigenvalues --- 0.20860 0.21303 0.22343 0.25000 0.26729 Eigenvalues --- 0.28942 0.30662 0.33274 0.33447 0.33705 Eigenvalues --- 0.33806 0.33944 0.33992 0.34097 0.34178 Eigenvalues --- 0.34299 0.34598 0.35110 0.37337 0.37639 Eigenvalues --- 0.38151 0.42584 0.51467 0.51722 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-2.12481705D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.77721 0.22279 Iteration 1 RMS(Cart)= 0.01719125 RMS(Int)= 0.00025759 Iteration 2 RMS(Cart)= 0.00028018 RMS(Int)= 0.00000069 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000069 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06056 -0.00001 -0.00024 0.00038 0.00014 2.06071 R2 2.05786 -0.00003 -0.00033 0.00059 0.00026 2.05812 R3 2.05669 -0.00005 -0.00030 0.00044 0.00014 2.05683 R4 2.86587 -0.00055 -0.00062 0.00019 -0.00043 2.86543 R5 2.06479 -0.00004 -0.00024 0.00035 0.00011 2.06490 R6 2.90267 0.00060 0.00008 0.00123 0.00131 2.90398 R7 2.69129 0.00002 0.00031 -0.00138 -0.00108 2.69021 R8 2.06977 0.00003 -0.00024 0.00055 0.00031 2.07008 R9 2.79998 -0.00029 -0.00069 0.00120 0.00052 2.80050 R10 2.73101 -0.00035 0.00044 -0.00278 -0.00234 2.72867 R11 2.04616 -0.00007 -0.00030 0.00042 0.00013 2.04629 R12 2.79999 -0.00035 -0.00048 0.00020 -0.00027 2.79972 R13 2.06311 0.00000 -0.00030 0.00057 0.00027 2.06337 R14 2.05971 -0.00008 -0.00030 0.00035 0.00006 2.05977 R15 2.07356 -0.00007 -0.00033 0.00047 0.00014 2.07370 R16 2.69160 -0.00094 0.00000 -0.00318 -0.00318 2.68842 R17 1.82687 0.00041 -0.00022 0.00055 0.00032 1.82720 R18 2.69031 -0.00093 -0.00006 -0.00298 -0.00304 2.68727 R19 1.82621 0.00046 -0.00023 0.00064 0.00042 1.82663 A1 1.89480 0.00011 0.00014 -0.00001 0.00014 1.89494 A2 1.89648 0.00009 0.00006 0.00027 0.00032 1.89680 A3 1.92043 -0.00014 -0.00017 -0.00025 -0.00042 1.92000 A4 1.89839 0.00006 0.00018 -0.00014 0.00004 1.89843 A5 1.92679 -0.00007 -0.00020 0.00011 -0.00009 1.92670 A6 1.92630 -0.00004 0.00000 0.00002 0.00002 1.92632 A7 1.92076 0.00005 -0.00073 0.00030 -0.00043 1.92033 A8 1.95668 -0.00032 -0.00025 -0.00066 -0.00091 1.95576 A9 1.96792 -0.00020 -0.00014 -0.00015 -0.00028 1.96763 A10 1.89965 0.00005 -0.00067 0.00141 0.00074 1.90039 A11 1.76604 -0.00009 0.00040 -0.00070 -0.00030 1.76574 A12 1.94266 0.00056 0.00139 -0.00010 0.00129 1.94395 A13 1.90967 0.00008 -0.00047 0.00085 0.00038 1.91005 A14 1.97126 -0.00045 -0.00018 -0.00119 -0.00137 1.96989 A15 1.93587 0.00064 0.00115 0.00071 0.00186 1.93773 A16 1.91948 0.00006 -0.00054 -0.00040 -0.00094 1.91854 A17 1.74567 -0.00015 0.00046 -0.00068 -0.00023 1.74545 A18 1.96847 -0.00013 -0.00039 0.00081 0.00042 1.96889 A19 2.06711 0.00013 -0.00004 0.00074 0.00070 2.06781 A20 2.11108 -0.00028 -0.00001 -0.00100 -0.00100 2.11008 A21 2.07767 0.00015 0.00004 0.00073 0.00076 2.07843 A22 1.94757 0.00000 -0.00005 -0.00005 -0.00010 1.94748 A23 1.94990 -0.00010 -0.00006 -0.00011 -0.00017 1.94972 A24 1.93449 -0.00003 -0.00020 0.00033 0.00013 1.93462 A25 1.89792 0.00005 0.00009 0.00000 0.00009 1.89802 A26 1.86132 0.00001 0.00016 -0.00045 -0.00029 1.86103 A27 1.86871 0.00009 0.00008 0.00027 0.00035 1.86906 A28 1.91047 0.00021 0.00156 -0.00267 -0.00111 1.90936 A29 1.76620 -0.00128 0.00049 -0.00536 -0.00488 1.76132 A30 1.90722 0.00029 0.00138 -0.00209 -0.00071 1.90651 A31 1.76888 -0.00133 0.00057 -0.00581 -0.00524 1.76364 D1 -1.13918 -0.00004 -0.00001 -0.00164 -0.00165 -1.14084 D2 0.97772 -0.00016 -0.00155 -0.00008 -0.00163 0.97609 D3 -3.09657 0.00016 0.00002 -0.00088 -0.00087 -3.09743 D4 3.05294 -0.00003 0.00004 -0.00154 -0.00150 3.05144 D5 -1.11334 -0.00016 -0.00149 0.00002 -0.00148 -1.11482 D6 1.09556 0.00017 0.00007 -0.00078 -0.00071 1.09484 D7 0.95364 -0.00004 -0.00005 -0.00145 -0.00151 0.95214 D8 3.07054 -0.00016 -0.00159 0.00010 -0.00148 3.06906 D9 -1.00374 0.00016 -0.00002 -0.00070 -0.00072 -1.00446 D10 0.73609 -0.00008 0.01128 0.01112 0.02239 0.75848 D11 -1.40824 0.00010 0.01244 0.01184 0.02427 -1.38397 D12 2.64554 0.00011 0.01216 0.01111 0.02327 2.66881 D13 2.86509 -0.00020 0.00972 0.01204 0.02176 2.88684 D14 0.72076 -0.00002 0.01088 0.01276 0.02364 0.74440 D15 -1.50865 -0.00001 0.01060 0.01204 0.02264 -1.48602 D16 -1.48640 0.00001 0.01054 0.01192 0.02246 -1.46393 D17 2.65246 0.00018 0.01170 0.01265 0.02435 2.67680 D18 0.42305 0.00019 0.01142 0.01192 0.02334 0.44639 D19 -1.16237 0.00000 0.00303 -0.00382 -0.00079 -1.16315 D20 3.06984 0.00009 0.00372 -0.00371 0.00001 3.06986 D21 1.05400 -0.00015 0.00372 -0.00492 -0.00120 1.05280 D22 -0.47591 -0.00005 -0.00242 0.01681 0.01439 -0.46152 D23 2.91708 -0.00007 -0.00238 0.01457 0.01219 2.92927 D24 -2.61478 0.00012 -0.00130 0.01685 0.01555 -2.59923 D25 0.77822 0.00010 -0.00125 0.01460 0.01335 0.79156 D26 1.73630 0.00034 -0.00132 0.01747 0.01615 1.75245 D27 -1.15389 0.00032 -0.00128 0.01522 0.01394 -1.13995 D28 1.07497 -0.00020 0.00484 -0.00872 -0.00388 1.07109 D29 3.08907 0.00005 0.00498 -0.00783 -0.00286 3.08621 D30 -1.15596 -0.00002 0.00444 -0.00835 -0.00391 -1.15986 D31 -0.64032 -0.00003 0.00057 -0.00448 -0.00392 -0.64424 D32 -2.76925 -0.00002 0.00053 -0.00437 -0.00384 -2.77309 D33 1.43139 -0.00004 0.00060 -0.00485 -0.00426 1.42713 D34 2.75417 -0.00005 0.00062 -0.00674 -0.00612 2.74805 D35 0.62524 -0.00004 0.00058 -0.00663 -0.00605 0.61919 D36 -1.45731 -0.00006 0.00065 -0.00712 -0.00646 -1.46377 D37 -1.51382 -0.00049 -0.01486 -0.02186 -0.03672 -1.55054 D38 -1.51129 -0.00053 -0.01933 -0.01688 -0.03621 -1.54750 Item Value Threshold Converged? Maximum Force 0.001329 0.000450 NO RMS Force 0.000323 0.000300 NO Maximum Displacement 0.068840 0.001800 NO RMS Displacement 0.017247 0.001200 NO Predicted change in Energy=-4.155792D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.305552 -2.701173 -0.408881 2 6 0 1.154484 -2.041803 -0.225333 3 1 0 1.450131 -2.139297 0.818338 4 1 0 1.983902 -2.357816 -0.855317 5 6 0 0.773480 -0.607110 -0.534729 6 1 0 0.566450 -0.496744 -1.601946 7 6 0 -0.460491 -0.153327 0.260825 8 1 0 -0.372191 -0.496127 1.297493 9 6 0 -1.733011 -0.637371 -0.324491 10 1 0 -1.766394 -0.846149 -1.386500 11 6 0 -3.004026 -0.537870 0.430231 12 1 0 -2.853604 -0.720902 1.496109 13 1 0 -3.750810 -1.238342 0.056453 14 1 0 -3.432914 0.468324 0.341844 15 8 0 1.859406 0.298459 -0.369384 16 8 0 2.214672 0.364004 1.006633 17 1 0 1.632756 1.073080 1.312414 18 8 0 -0.447084 1.275751 0.467110 19 8 0 -0.480603 1.931499 -0.794267 20 1 0 0.462649 1.992424 -0.996506 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090479 0.000000 3 H 1.769699 1.089111 0.000000 4 H 1.770327 1.088429 1.770250 0.000000 5 C 2.149394 1.516322 2.153194 2.152410 0.000000 6 H 2.520115 2.151292 3.055594 2.455649 1.092701 7 C 2.743511 2.531963 2.811650 3.475716 1.536721 8 H 2.869369 2.653083 2.500091 3.694814 2.163774 9 C 2.902092 3.212459 3.700573 4.130030 2.515475 10 H 2.947849 3.362949 4.108476 4.078236 2.689538 11 C 4.041942 4.470435 4.749180 5.462990 3.899422 12 H 4.186971 4.557731 4.581850 5.622291 4.158484 13 H 4.337106 4.978641 5.333102 5.913668 4.606208 14 H 4.958369 5.259909 5.556156 6.225926 4.429299 15 O 3.378434 2.448365 2.742417 2.703225 1.423598 16 O 3.878625 2.903385 2.624213 3.305816 2.322906 17 H 4.355378 3.506552 3.255277 4.073500 2.640707 18 O 4.141225 3.748421 3.922415 4.567418 2.457361 19 O 4.714680 4.334088 4.785354 4.947295 2.843347 20 H 4.732847 4.165133 4.619514 4.610720 2.658465 6 7 8 9 10 6 H 0.000000 7 C 2.154638 0.000000 8 H 3.047589 1.095440 0.000000 9 C 2.634235 1.481959 2.121937 0.000000 10 H 2.368684 2.213384 3.044690 1.082851 0.000000 11 C 4.108496 2.578011 2.771361 1.481548 2.219748 12 H 4.620061 2.752282 2.499476 2.139460 3.083367 13 H 4.683908 3.470623 3.675069 2.139578 2.484721 14 H 4.550230 3.037814 3.348352 2.134533 2.737207 15 O 1.955324 2.446057 2.896528 3.712581 3.935870 16 O 3.203468 2.824952 2.741584 4.284723 4.800046 17 H 3.477765 2.644163 2.546065 4.115033 4.745714 18 O 2.906886 1.443951 1.958238 2.437269 3.111095 19 O 2.764965 2.336690 3.206335 2.896258 3.117583 20 H 2.563843 2.652794 3.486012 3.491182 3.630182 11 12 13 14 15 11 C 0.000000 12 H 1.091890 0.000000 13 H 1.089981 1.773509 0.000000 14 H 1.097352 1.755616 1.759322 0.000000 15 O 4.999180 5.170263 5.832463 5.342598 0.000000 16 O 5.327328 5.206153 6.249587 5.687535 1.422650 17 H 4.987299 4.835240 5.991903 5.193145 1.865436 18 O 3.135049 3.291930 4.171799 3.095612 2.640969 19 O 3.736956 4.232279 4.633127 3.485365 2.884958 20 H 4.522808 4.957096 5.412930 4.391978 2.283360 16 17 18 19 20 16 O 0.000000 17 H 0.966911 0.000000 18 O 2.864840 2.254185 0.000000 19 O 3.600665 3.105040 1.422041 0.000000 20 H 3.119920 2.746900 1.866389 0.966611 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 -0.326480 2.693711 -0.413390 2 6 0 -1.171496 2.027918 -0.235029 3 1 0 -1.474236 2.123115 0.806820 4 1 0 -1.999425 2.337669 -0.870061 5 6 0 -0.777750 0.596170 -0.542102 6 1 0 -0.563381 0.487430 -1.608036 7 6 0 0.454747 0.151709 0.260966 8 1 0 0.357527 0.493776 1.297077 9 6 0 1.727111 0.645412 -0.316572 10 1 0 1.765390 0.854491 -1.378357 11 6 0 2.994214 0.555505 0.445892 12 1 0 2.835907 0.737338 1.510833 13 1 0 3.737935 1.261636 0.076681 14 1 0 3.431245 -0.447405 0.360118 15 8 0 -1.857771 -0.317611 -0.383392 16 8 0 -2.220920 -0.385917 0.990432 17 1 0 -1.635525 -1.090579 1.299754 18 8 0 0.450911 -1.277440 0.467157 19 8 0 0.497094 -1.932850 -0.793995 20 1 0 -0.444417 -2.000911 -1.001987 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1846359 1.2305736 0.9432423 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 512.5942150569 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 = 512.5822527880 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.93D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-15-p408.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000655 0.000536 -0.001775 Ang= 0.23 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.838284900 A.U. after 11 cycles NFock= 11 Conv=0.96D-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 0.000062879 0.000069432 0.000014216 2 6 -0.000049239 0.000084670 0.000018502 3 1 -0.000038138 0.000037231 -0.000094078 4 1 -0.000065261 0.000074606 0.000026509 5 6 -0.000274438 -0.000220157 -0.000053952 6 1 -0.000104885 -0.000050833 0.000118656 7 6 -0.000041347 0.000195118 0.000016447 8 1 0.000090306 -0.000190657 -0.000113824 9 6 0.000005479 0.000156192 -0.000136198 10 1 0.000052770 -0.000273369 0.000158715 11 6 0.000016360 0.000182072 -0.000094624 12 1 0.000012700 -0.000020303 -0.000063397 13 1 0.000105812 0.000062322 -0.000002054 14 1 0.000108211 -0.000084897 0.000072082 15 8 -0.000113415 0.000049826 -0.000426293 16 8 0.000066498 0.000334745 0.000513163 17 1 -0.000048069 -0.000153746 0.000082396 18 8 0.000101823 -0.000508904 0.000546818 19 8 0.000161378 0.000345676 -0.000444465 20 1 -0.000049422 -0.000089022 -0.000138618 ------------------------------------------------------------------- Cartesian Forces: Max 0.000546818 RMS 0.000185988 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000628547 RMS 0.000182322 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= -2.90D-05 DEPred=-4.16D-05 R= 6.98D-01 TightC=F SS= 1.41D+00 RLast= 9.50D-02 DXNew= 7.1352D-01 2.8499D-01 Trust test= 6.98D-01 RLast= 9.50D-02 DXMaxT set to 4.24D-01 ITU= 1 1 0 0 -1 1 0 Eigenvalues --- 0.00371 0.00429 0.00460 0.00576 0.00890 Eigenvalues --- 0.00903 0.00995 0.01315 0.03465 0.04072 Eigenvalues --- 0.04618 0.04982 0.05680 0.05726 0.05935 Eigenvalues --- 0.07126 0.07320 0.07662 0.08453 0.15564 Eigenvalues --- 0.15928 0.15984 0.16000 0.16000 0.16001 Eigenvalues --- 0.16003 0.16053 0.16169 0.17889 0.20215 Eigenvalues --- 0.20821 0.21600 0.22829 0.25020 0.28517 Eigenvalues --- 0.30031 0.30974 0.33240 0.33411 0.33654 Eigenvalues --- 0.33815 0.33945 0.34017 0.34089 0.34234 Eigenvalues --- 0.34305 0.34736 0.35048 0.37421 0.37624 Eigenvalues --- 0.40294 0.43994 0.51181 0.51480 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-6.79903319D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.88866 0.25974 -0.14840 Iteration 1 RMS(Cart)= 0.01371404 RMS(Int)= 0.00008208 Iteration 2 RMS(Cart)= 0.00009837 RMS(Int)= 0.00000054 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000054 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06071 -0.00009 0.00014 -0.00013 0.00001 2.06072 R2 2.05812 -0.00011 0.00019 -0.00016 0.00003 2.05815 R3 2.05683 -0.00008 0.00018 -0.00013 0.00006 2.05689 R4 2.86543 -0.00029 0.00046 -0.00099 -0.00053 2.86491 R5 2.06490 -0.00010 0.00015 -0.00020 -0.00006 2.06485 R6 2.90398 -0.00061 -0.00020 -0.00003 -0.00023 2.90375 R7 2.69021 0.00009 -0.00009 0.00025 0.00016 2.69037 R8 2.07008 -0.00004 0.00013 0.00011 0.00024 2.07032 R9 2.80050 -0.00025 0.00040 -0.00008 0.00032 2.80082 R10 2.72867 -0.00025 -0.00003 -0.00151 -0.00155 2.72713 R11 2.04629 -0.00011 0.00018 -0.00023 -0.00005 2.04624 R12 2.79972 -0.00024 0.00035 -0.00074 -0.00039 2.79933 R13 2.06337 -0.00005 0.00017 0.00003 0.00020 2.06357 R14 2.05977 -0.00011 0.00019 -0.00027 -0.00008 2.05968 R15 2.07370 -0.00013 0.00020 -0.00025 -0.00005 2.07365 R16 2.68842 0.00059 0.00036 -0.00044 -0.00009 2.68833 R17 1.82720 -0.00006 0.00011 0.00037 0.00048 1.82768 R18 2.68727 0.00063 0.00038 -0.00027 0.00011 2.68737 R19 1.82663 -0.00003 0.00010 0.00051 0.00062 1.82725 A1 1.89494 0.00002 -0.00011 0.00026 0.00015 1.89509 A2 1.89680 0.00004 -0.00007 0.00029 0.00021 1.89701 A3 1.92000 -0.00001 0.00016 -0.00038 -0.00022 1.91979 A4 1.89843 0.00005 -0.00012 0.00029 0.00016 1.89859 A5 1.92670 -0.00002 0.00014 -0.00024 -0.00010 1.92660 A6 1.92632 -0.00008 0.00000 -0.00020 -0.00020 1.92612 A7 1.92033 -0.00010 0.00054 -0.00077 -0.00023 1.92010 A8 1.95576 0.00022 0.00027 0.00005 0.00032 1.95609 A9 1.96763 0.00024 0.00012 0.00077 0.00089 1.96852 A10 1.90039 0.00001 0.00037 -0.00047 -0.00010 1.90029 A11 1.76574 0.00010 -0.00023 0.00130 0.00106 1.76681 A12 1.94395 -0.00050 -0.00107 -0.00084 -0.00190 1.94205 A13 1.91005 0.00001 0.00027 -0.00071 -0.00044 1.90962 A14 1.96989 0.00014 0.00027 -0.00055 -0.00027 1.96962 A15 1.93773 -0.00047 -0.00097 -0.00019 -0.00116 1.93657 A16 1.91854 -0.00005 0.00046 -0.00094 -0.00048 1.91806 A17 1.74545 0.00011 -0.00028 0.00149 0.00121 1.74666 A18 1.96889 0.00025 0.00022 0.00104 0.00125 1.97014 A19 2.06781 0.00015 -0.00005 0.00130 0.00125 2.06906 A20 2.11008 -0.00026 0.00012 -0.00159 -0.00148 2.10860 A21 2.07843 0.00012 -0.00011 0.00120 0.00109 2.07952 A22 1.94748 -0.00004 0.00004 -0.00038 -0.00034 1.94714 A23 1.94972 -0.00005 0.00006 -0.00019 -0.00013 1.94960 A24 1.93462 0.00000 0.00012 0.00011 0.00023 1.93485 A25 1.89802 0.00003 -0.00007 0.00014 0.00007 1.89808 A26 1.86103 0.00000 -0.00007 -0.00035 -0.00042 1.86061 A27 1.86906 0.00006 -0.00009 0.00071 0.00062 1.86968 A28 1.90936 -0.00004 -0.00092 0.00181 0.00089 1.91025 A29 1.76132 0.00013 0.00022 -0.00084 -0.00062 1.76071 A30 1.90651 -0.00014 -0.00084 0.00161 0.00077 1.90728 A31 1.76364 0.00016 0.00020 -0.00086 -0.00065 1.76299 D1 -1.14084 0.00004 0.00019 -0.00064 -0.00045 -1.14128 D2 0.97609 0.00013 0.00121 -0.00173 -0.00052 0.97557 D3 -3.09743 -0.00016 0.00009 -0.00220 -0.00211 -3.09955 D4 3.05144 0.00003 0.00014 -0.00058 -0.00044 3.05101 D5 -1.11482 0.00012 0.00116 -0.00167 -0.00051 -1.11533 D6 1.09484 -0.00017 0.00003 -0.00213 -0.00210 1.09274 D7 0.95214 0.00004 0.00020 -0.00065 -0.00045 0.95169 D8 3.06906 0.00013 0.00122 -0.00174 -0.00052 3.06854 D9 -1.00446 -0.00017 0.00010 -0.00221 -0.00211 -1.00657 D10 0.75848 0.00002 -0.01000 -0.00264 -0.01264 0.74584 D11 -1.38397 -0.00001 -0.01099 -0.00054 -0.01152 -1.39549 D12 2.66881 -0.00008 -0.01069 -0.00134 -0.01203 2.65678 D13 2.88684 0.00005 -0.00890 -0.00390 -0.01279 2.87405 D14 0.74440 0.00001 -0.00988 -0.00179 -0.01167 0.73272 D15 -1.48602 -0.00005 -0.00958 -0.00260 -0.01218 -1.49819 D16 -1.46393 -0.00008 -0.00952 -0.00304 -0.01256 -1.47649 D17 2.67680 -0.00011 -0.01050 -0.00094 -0.01144 2.66536 D18 0.44639 -0.00018 -0.01020 -0.00174 -0.01195 0.43445 D19 -1.16315 -0.00011 -0.00193 -0.00263 -0.00457 -1.16772 D20 3.06986 -0.00015 -0.00248 -0.00282 -0.00530 3.06455 D21 1.05280 -0.00002 -0.00234 -0.00263 -0.00497 1.04783 D22 -0.46152 0.00024 0.00001 0.02101 0.02103 -0.44050 D23 2.92927 0.00022 0.00023 0.01671 0.01694 2.94621 D24 -2.59923 0.00017 -0.00087 0.02300 0.02213 -2.57710 D25 0.79156 0.00015 -0.00065 0.01870 0.01804 0.80961 D26 1.75245 -0.00007 -0.00092 0.02117 0.02025 1.77270 D27 -1.13995 -0.00009 -0.00070 0.01687 0.01617 -1.12378 D28 1.07109 0.00001 -0.00279 -0.00035 -0.00314 1.06795 D29 3.08621 -0.00010 -0.00300 -0.00046 -0.00346 3.08275 D30 -1.15986 0.00000 -0.00253 -0.00030 -0.00282 -1.16268 D31 -0.64424 -0.00003 0.00006 -0.00535 -0.00529 -0.64953 D32 -2.77309 -0.00001 0.00008 -0.00512 -0.00504 -2.77813 D33 1.42713 -0.00005 0.00008 -0.00597 -0.00589 1.42124 D34 2.74805 -0.00005 0.00027 -0.00969 -0.00942 2.73863 D35 0.61919 -0.00003 0.00029 -0.00946 -0.00917 0.61002 D36 -1.46377 -0.00008 0.00029 -0.01031 -0.01002 -1.47379 D37 -1.55054 0.00028 0.01399 0.00750 0.02149 -1.52905 D38 -1.54750 0.00026 0.01691 -0.00234 0.01456 -1.53294 Item Value Threshold Converged? Maximum Force 0.000629 0.000450 NO RMS Force 0.000182 0.000300 YES Maximum Displacement 0.046967 0.001800 NO RMS Displacement 0.013708 0.001200 NO Predicted change in Energy=-1.583209D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.317028 -2.706109 -0.403978 2 6 0 1.163147 -2.041407 -0.226748 3 1 0 1.465334 -2.134614 0.815456 4 1 0 1.990849 -2.353691 -0.860885 5 6 0 0.771810 -0.610011 -0.537151 6 1 0 0.558497 -0.503499 -1.603492 7 6 0 -0.460608 -0.161648 0.263631 8 1 0 -0.370624 -0.512823 1.297482 9 6 0 -1.734152 -0.641765 -0.323125 10 1 0 -1.764982 -0.862452 -1.382775 11 6 0 -3.006195 -0.527157 0.427301 12 1 0 -2.860418 -0.708176 1.494277 13 1 0 -3.758570 -1.221632 0.053668 14 1 0 -3.424679 0.483024 0.334924 15 8 0 1.851785 0.303842 -0.377793 16 8 0 2.208778 0.380140 0.997175 17 1 0 1.607902 1.073286 1.303619 18 8 0 -0.444903 1.265183 0.479363 19 8 0 -0.475522 1.930400 -0.777183 20 1 0 0.467879 1.978614 -0.983673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090485 0.000000 3 H 1.769811 1.089125 0.000000 4 H 1.770491 1.088458 1.770390 0.000000 5 C 2.148996 1.516043 2.152890 2.152041 0.000000 6 H 2.519649 2.150857 3.055192 2.454854 1.092671 7 C 2.743119 2.531906 2.811825 3.475519 1.536599 8 H 2.859778 2.648075 2.496658 3.691057 2.163441 9 C 2.911252 3.219103 3.709673 4.134671 2.515285 10 H 2.948199 3.361588 4.109204 4.074608 2.685911 11 C 4.059885 4.483765 4.767511 5.474131 3.900046 12 H 4.206099 4.574769 4.605177 5.638200 4.162861 13 H 4.361606 4.997396 5.357521 5.930749 4.609500 14 H 4.971611 5.266534 5.567331 6.229355 4.423320 15 O 3.378752 2.448924 2.742126 2.704663 1.423682 16 O 3.881608 2.907786 2.628634 3.312660 2.323668 17 H 4.343509 3.498734 3.247961 4.071351 2.630775 18 O 4.139080 3.744056 3.914151 4.563486 2.455615 19 O 4.718541 4.331681 4.777840 4.944030 2.840271 20 H 4.722863 4.149326 4.598959 4.593842 2.644379 6 7 8 9 10 6 H 0.000000 7 C 2.154434 0.000000 8 H 3.046145 1.095567 0.000000 9 C 2.629581 1.482130 2.121838 0.000000 10 H 2.361380 2.214311 3.041422 1.082825 0.000000 11 C 4.102647 2.576898 2.775546 1.481341 2.220227 12 H 4.618121 2.751776 2.505188 2.139120 3.082403 13 H 4.679633 3.470477 3.677997 2.139273 2.483299 14 H 4.538323 3.034206 3.353428 2.134493 2.741420 15 O 1.956203 2.444435 2.900446 3.708922 3.930806 16 O 3.204327 2.820858 2.746066 4.281842 4.795723 17 H 3.469697 2.623999 2.535813 4.093534 4.726536 18 O 2.910899 1.443133 1.958606 2.437745 3.120416 19 O 2.770532 2.336703 3.206957 2.899371 3.135199 20 H 2.559936 2.645482 3.480519 3.485922 3.635465 11 12 13 14 15 11 C 0.000000 12 H 1.091996 0.000000 13 H 1.089938 1.773603 0.000000 14 H 1.097327 1.755405 1.759670 0.000000 15 O 4.993867 5.170462 5.830035 5.327396 0.000000 16 O 5.323898 5.208482 6.250209 5.673182 1.422604 17 H 4.961779 4.814130 5.968924 5.158843 1.865119 18 O 3.126566 3.280078 4.164836 3.084105 2.633185 19 O 3.727557 4.220112 4.626449 3.468315 2.867326 20 H 4.509871 4.943343 5.401900 4.373500 2.255470 16 17 18 19 20 16 O 0.000000 17 H 0.967166 0.000000 18 O 2.844898 2.220412 0.000000 19 O 3.571710 3.066763 1.422097 0.000000 20 H 3.083764 2.711268 1.866180 0.966937 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 -0.337821 2.702563 -0.387101 2 6 0 -1.179883 2.030628 -0.218005 3 1 0 -1.486144 2.113419 0.823889 4 1 0 -2.007638 2.342230 -0.852407 5 6 0 -0.777590 0.604499 -0.538479 6 1 0 -0.560028 0.507981 -1.604912 7 6 0 0.455266 0.158296 0.262836 8 1 0 0.359437 0.500575 1.299142 9 6 0 1.727371 0.651884 -0.315807 10 1 0 1.760162 0.881231 -1.373557 11 6 0 2.997700 0.540094 0.437943 12 1 0 2.847151 0.711576 1.505831 13 1 0 3.746460 1.242719 0.072375 14 1 0 3.423493 -0.466397 0.338931 15 8 0 -1.851710 -0.318050 -0.390021 16 8 0 -2.212696 -0.407791 0.983091 17 1 0 -1.608034 -1.099186 1.286021 18 8 0 0.448761 -1.270286 0.467150 19 8 0 0.488143 -1.925223 -0.794542 20 1 0 -0.454214 -1.978315 -1.004570 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1921828 1.2336479 0.9448470 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 513.0491887088 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 513.0372239615 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.93D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-15-p408.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.003139 -0.000775 -0.000116 Ang= -0.37 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.838300878 A.U. after 11 cycles NFock= 11 Conv=0.47D-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 0.000064117 0.000052397 0.000012105 2 6 0.000091103 0.000078422 0.000023938 3 1 -0.000030438 0.000028251 -0.000096190 4 1 -0.000090275 0.000028805 0.000051783 5 6 -0.000221792 -0.000282622 0.000018586 6 1 0.000010722 0.000030208 0.000111721 7 6 -0.000218265 -0.000281234 -0.000310830 8 1 0.000045454 -0.000036372 -0.000061253 9 6 0.000080449 0.000295610 -0.000032882 10 1 0.000043296 -0.000230372 0.000178384 11 6 -0.000088802 0.000099504 -0.000064817 12 1 0.000000565 -0.000008740 -0.000086358 13 1 0.000086252 0.000078931 0.000019543 14 1 0.000111848 -0.000096352 0.000058263 15 8 0.000173373 0.000000083 -0.000516907 16 8 0.000110840 0.000064457 0.000501011 17 1 0.000193363 -0.000102328 0.000129885 18 8 -0.000186978 -0.000040463 0.000641811 19 8 0.000094614 0.000277372 -0.000444123 20 1 -0.000269447 0.000044443 -0.000133669 ------------------------------------------------------------------- Cartesian Forces: Max 0.000641811 RMS 0.000188063 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000685582 RMS 0.000192813 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= -1.60D-05 DEPred=-1.58D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 6.86D-02 DXNew= 7.1352D-01 2.0586D-01 Trust test= 1.01D+00 RLast= 6.86D-02 DXMaxT set to 4.24D-01 ITU= 1 1 1 0 0 -1 1 0 Eigenvalues --- 0.00186 0.00378 0.00437 0.00605 0.00890 Eigenvalues --- 0.00957 0.00992 0.01512 0.03839 0.04098 Eigenvalues --- 0.04645 0.05030 0.05680 0.05729 0.05850 Eigenvalues --- 0.07125 0.07313 0.07660 0.08441 0.15575 Eigenvalues --- 0.15969 0.15993 0.16000 0.16000 0.16002 Eigenvalues --- 0.16003 0.16069 0.17408 0.17885 0.20405 Eigenvalues --- 0.21442 0.21811 0.24650 0.25004 0.29655 Eigenvalues --- 0.30740 0.32216 0.33310 0.33425 0.33635 Eigenvalues --- 0.33818 0.33951 0.34016 0.34090 0.34231 Eigenvalues --- 0.34328 0.34926 0.35858 0.37514 0.37647 Eigenvalues --- 0.40673 0.49113 0.51472 0.55868 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 RFO step: Lambda=-6.07141611D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.98380 0.18920 -0.14838 -0.02462 Iteration 1 RMS(Cart)= 0.01822610 RMS(Int)= 0.00016117 Iteration 2 RMS(Cart)= 0.00023650 RMS(Int)= 0.00000147 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000147 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06072 -0.00008 0.00005 0.00005 0.00010 2.06082 R2 2.05815 -0.00010 0.00008 0.00015 0.00023 2.05838 R3 2.05689 -0.00011 0.00006 0.00011 0.00016 2.05705 R4 2.86491 -0.00017 0.00000 -0.00011 -0.00011 2.86480 R5 2.06485 -0.00011 0.00005 -0.00004 0.00001 2.06485 R6 2.90375 0.00014 0.00022 0.00025 0.00047 2.90422 R7 2.69037 0.00035 -0.00022 0.00007 -0.00015 2.69022 R8 2.07032 -0.00004 0.00008 0.00049 0.00057 2.07089 R9 2.80082 -0.00027 0.00016 0.00086 0.00102 2.80184 R10 2.72713 0.00028 -0.00043 -0.00243 -0.00286 2.72426 R11 2.04624 -0.00013 0.00006 -0.00003 0.00002 2.04627 R12 2.79933 -0.00013 0.00001 -0.00020 -0.00018 2.79914 R13 2.06357 -0.00008 0.00008 0.00035 0.00042 2.06400 R14 2.05968 -0.00012 0.00004 -0.00008 -0.00003 2.05965 R15 2.07365 -0.00014 0.00006 -0.00002 0.00004 2.07369 R16 2.68833 0.00069 -0.00055 -0.00006 -0.00061 2.68772 R17 1.82768 -0.00015 0.00007 0.00037 0.00044 1.82812 R18 2.68737 0.00067 -0.00052 0.00021 -0.00031 2.68707 R19 1.82725 -0.00023 0.00009 0.00038 0.00046 1.82771 A1 1.89509 0.00001 0.00001 -0.00007 -0.00007 1.89502 A2 1.89701 0.00000 0.00005 0.00013 0.00018 1.89719 A3 1.91979 0.00000 -0.00005 0.00001 -0.00004 1.91975 A4 1.89859 0.00001 -0.00002 -0.00002 -0.00003 1.89856 A5 1.92660 -0.00003 0.00001 -0.00003 -0.00002 1.92658 A6 1.92612 0.00000 0.00001 -0.00002 -0.00001 1.92610 A7 1.92010 0.00012 0.00001 0.00024 0.00025 1.92035 A8 1.95609 -0.00001 -0.00014 0.00021 0.00007 1.95616 A9 1.96852 -0.00039 -0.00005 0.00036 0.00032 1.96884 A10 1.90029 -0.00017 0.00020 -0.00046 -0.00026 1.90003 A11 1.76681 0.00003 -0.00011 0.00031 0.00020 1.76700 A12 1.94205 0.00043 0.00010 -0.00068 -0.00058 1.94147 A13 1.90962 -0.00016 0.00012 -0.00093 -0.00081 1.90881 A14 1.96962 -0.00001 -0.00021 -0.00044 -0.00065 1.96897 A15 1.93657 0.00045 0.00021 0.00035 0.00056 1.93713 A16 1.91806 0.00009 -0.00010 -0.00055 -0.00064 1.91742 A17 1.74666 0.00000 -0.00011 0.00044 0.00033 1.74699 A18 1.97014 -0.00038 0.00010 0.00114 0.00123 1.97137 A19 2.06906 0.00006 0.00011 0.00191 0.00201 2.07107 A20 2.10860 -0.00009 -0.00015 -0.00200 -0.00216 2.10644 A21 2.07952 0.00003 0.00011 0.00156 0.00167 2.08118 A22 1.94714 -0.00002 -0.00001 -0.00053 -0.00054 1.94660 A23 1.94960 0.00000 -0.00002 0.00013 0.00011 1.94970 A24 1.93485 -0.00003 0.00004 0.00031 0.00035 1.93519 A25 1.89808 0.00002 0.00000 0.00007 0.00007 1.89816 A26 1.86061 0.00000 -0.00006 -0.00087 -0.00093 1.85968 A27 1.86968 0.00004 0.00004 0.00090 0.00094 1.87062 A28 1.91025 0.00017 -0.00038 0.00092 0.00054 1.91079 A29 1.76071 0.00037 -0.00089 0.00122 0.00033 1.76104 A30 1.90728 0.00002 -0.00029 0.00040 0.00011 1.90739 A31 1.76299 0.00035 -0.00096 0.00101 0.00005 1.76304 D1 -1.14128 0.00000 -0.00028 -0.00094 -0.00121 -1.14250 D2 0.97557 -0.00014 -0.00010 -0.00121 -0.00132 0.97425 D3 -3.09955 0.00012 -0.00012 -0.00167 -0.00178 -3.10133 D4 3.05101 0.00001 -0.00026 -0.00084 -0.00109 3.04991 D5 -1.11533 -0.00013 -0.00008 -0.00111 -0.00120 -1.11652 D6 1.09274 0.00012 -0.00010 -0.00157 -0.00166 1.09108 D7 0.95169 0.00001 -0.00025 -0.00078 -0.00103 0.95066 D8 3.06854 -0.00014 -0.00007 -0.00106 -0.00113 3.06741 D9 -1.00657 0.00012 -0.00009 -0.00151 -0.00160 -1.00817 D10 0.74584 -0.00004 0.00283 -0.00292 -0.00009 0.74575 D11 -1.39549 -0.00004 0.00301 -0.00124 0.00177 -1.39372 D12 2.65678 0.00011 0.00288 -0.00272 0.00016 2.65693 D13 2.87405 -0.00001 0.00290 -0.00280 0.00010 2.87415 D14 0.73272 -0.00001 0.00308 -0.00112 0.00196 0.73468 D15 -1.49819 0.00013 0.00294 -0.00260 0.00035 -1.49785 D16 -1.47649 0.00015 0.00293 -0.00303 -0.00011 -1.47660 D17 2.66536 0.00015 0.00310 -0.00135 0.00176 2.66712 D18 0.43445 0.00030 0.00297 -0.00283 0.00014 0.43459 D19 -1.16772 0.00022 -0.00040 -0.00027 -0.00067 -1.16839 D20 3.06455 0.00024 -0.00032 -0.00089 -0.00121 3.06334 D21 1.04783 0.00024 -0.00054 -0.00025 -0.00079 1.04704 D22 -0.44050 -0.00004 0.00242 0.03740 0.03982 -0.40068 D23 2.94621 -0.00006 0.00210 0.03033 0.03243 2.97864 D24 -2.57710 0.00011 0.00247 0.03931 0.04178 -2.53532 D25 0.80961 0.00008 0.00215 0.03224 0.03439 0.84400 D26 1.77270 0.00025 0.00261 0.03847 0.04109 1.81378 D27 -1.12378 0.00023 0.00229 0.03140 0.03369 -1.09009 D28 1.06795 0.00028 -0.00115 0.00732 0.00617 1.07412 D29 3.08275 0.00026 -0.00099 0.00662 0.00563 3.08838 D30 -1.16268 0.00022 -0.00112 0.00670 0.00558 -1.15711 D31 -0.64953 -0.00001 -0.00065 -0.00941 -0.01006 -0.65959 D32 -2.77813 -0.00001 -0.00064 -0.00921 -0.00985 -2.78798 D33 1.42124 -0.00004 -0.00071 -0.01064 -0.01135 1.40989 D34 2.73863 -0.00004 -0.00098 -0.01657 -0.01754 2.72108 D35 0.61002 -0.00004 -0.00096 -0.01637 -0.01733 0.59269 D36 -1.47379 -0.00007 -0.00103 -0.01780 -0.01883 -1.49262 D37 -1.52905 -0.00006 -0.00506 -0.01116 -0.01622 -1.54527 D38 -1.53294 0.00007 -0.00436 0.00952 0.00515 -1.52779 Item Value Threshold Converged? Maximum Force 0.000686 0.000450 NO RMS Force 0.000193 0.000300 YES Maximum Displacement 0.088099 0.001800 NO RMS Displacement 0.018234 0.001200 NO Predicted change in Energy=-1.536784D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.326091 -2.708575 -0.411094 2 6 0 1.170462 -2.041542 -0.233965 3 1 0 1.476466 -2.137989 0.806956 4 1 0 1.997301 -2.348130 -0.872143 5 6 0 0.772895 -0.610359 -0.537061 6 1 0 0.556685 -0.499648 -1.602393 7 6 0 -0.459701 -0.170235 0.268480 8 1 0 -0.365375 -0.526206 1.300619 9 6 0 -1.732479 -0.655253 -0.317271 10 1 0 -1.756481 -0.909071 -1.369667 11 6 0 -3.008166 -0.511021 0.421579 12 1 0 -2.872041 -0.676510 1.492573 13 1 0 -3.767254 -1.201373 0.053984 14 1 0 -3.411727 0.503399 0.310809 15 8 0 1.849164 0.307343 -0.375468 16 8 0 2.208158 0.380098 0.998837 17 1 0 1.615466 1.080300 1.305912 18 8 0 -0.449824 1.254145 0.490531 19 8 0 -0.494313 1.925079 -0.762372 20 1 0 0.447028 1.975056 -0.978752 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090536 0.000000 3 H 1.769909 1.089246 0.000000 4 H 1.770715 1.088545 1.770538 0.000000 5 C 2.148956 1.515985 2.152916 2.152045 0.000000 6 H 2.520263 2.150990 3.055344 2.454695 1.092674 7 C 2.742710 2.532128 2.812607 3.475789 1.536848 8 H 2.858465 2.647638 2.496783 3.690873 2.163287 9 C 2.909062 3.218043 3.709410 4.133397 2.515397 10 H 2.914477 3.337559 4.086548 4.050839 2.679590 11 C 4.079198 4.498129 4.786175 5.486656 3.901959 12 H 4.240434 4.602833 4.638481 5.665394 4.172452 13 H 4.386733 5.016955 5.379667 5.950030 4.616448 14 H 4.980884 5.269721 5.578308 6.228016 4.412528 15 O 3.378873 2.449066 2.741657 2.705581 1.423603 16 O 3.882007 2.908772 2.629250 3.314853 2.323783 17 H 4.355017 3.509294 3.259703 4.079688 2.639091 18 O 4.137405 3.743231 3.913731 4.563079 2.455069 19 O 4.718814 4.334140 4.780720 4.947778 2.843418 20 H 4.719455 4.148630 4.600613 4.593980 2.643038 6 7 8 9 10 6 H 0.000000 7 C 2.154465 0.000000 8 H 3.046043 1.095866 0.000000 9 C 2.629833 1.482670 2.122073 0.000000 10 H 2.360619 2.216087 3.035158 1.082837 0.000000 11 C 4.099361 2.575703 2.785190 1.481243 2.221199 12 H 4.622365 2.752108 2.518494 2.138829 3.080743 13 H 4.683210 3.471190 3.685475 2.139249 2.481015 14 H 4.518267 3.028206 3.364531 2.134674 2.749348 15 O 1.956293 2.444097 2.899699 3.709197 3.933036 16 O 3.204327 2.820241 2.745092 4.281672 4.794802 17 H 3.474981 2.635607 2.550416 4.105558 4.741977 18 O 2.910186 1.441618 1.957811 2.437940 3.138024 19 O 2.773000 2.335421 3.206455 2.896426 3.161374 20 H 2.554430 2.641973 3.480207 3.479416 3.650542 11 12 13 14 15 11 C 0.000000 12 H 1.092220 0.000000 13 H 1.089921 1.773816 0.000000 14 H 1.097351 1.754997 1.760286 0.000000 15 O 4.989856 5.171781 5.831364 5.309086 0.000000 16 O 5.323284 5.212353 6.252947 5.663188 1.422282 17 H 4.969137 4.822753 5.978882 5.157104 1.865239 18 O 3.108968 3.255558 4.150360 3.060848 2.632819 19 O 3.695373 4.184093 4.599270 3.418216 2.873786 20 H 4.481057 4.914720 5.377399 4.326515 2.260797 16 17 18 19 20 16 O 0.000000 17 H 0.967399 0.000000 18 O 2.843801 2.227216 0.000000 19 O 3.576614 3.072884 1.421934 0.000000 20 H 3.091331 2.717632 1.866239 0.967182 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 -0.366672 2.704436 -0.372786 2 6 0 -1.202524 2.023109 -0.210262 3 1 0 -1.513599 2.097684 0.830953 4 1 0 -2.031132 2.329275 -0.846344 5 6 0 -0.784412 0.602805 -0.536041 6 1 0 -0.562839 0.513168 -1.602252 7 6 0 0.451122 0.165785 0.266686 8 1 0 0.348203 0.502840 1.304339 9 6 0 1.719302 0.677895 -0.305828 10 1 0 1.743676 0.949876 -1.353667 11 6 0 2.994137 0.538414 0.435403 12 1 0 2.851875 0.683806 1.508514 13 1 0 3.745090 1.245140 0.082507 14 1 0 3.411870 -0.468414 0.309010 15 8 0 -1.848670 -0.332010 -0.394198 16 8 0 -2.211640 -0.432984 0.977276 17 1 0 -1.610593 -1.130213 1.274726 18 8 0 0.459826 -1.262169 0.464513 19 8 0 0.518003 -1.911033 -0.799404 20 1 0 -0.421777 -1.970072 -1.020243 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2009471 1.2326677 0.9449786 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 513.1386175360 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 513.1266424129 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.90D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-15-p408.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 -0.003213 0.000480 -0.003940 Ang= -0.59 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.838319722 A.U. after 12 cycles NFock= 12 Conv=0.85D-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 0.000115110 0.000052213 0.000019616 2 6 0.000156098 0.000051121 0.000032464 3 1 -0.000072241 0.000047454 -0.000160881 4 1 -0.000136024 0.000021984 0.000083971 5 6 -0.000369766 -0.000157180 0.000309724 6 1 0.000064639 0.000017880 0.000085833 7 6 -0.000200609 -0.000849208 -0.000469618 8 1 0.000069759 0.000072095 -0.000072608 9 6 0.000207692 0.000476698 0.000058943 10 1 0.000025390 -0.000160975 0.000230821 11 6 -0.000193547 0.000033558 -0.000033585 12 1 -0.000001738 0.000006426 -0.000151369 13 1 0.000116836 0.000107615 0.000047879 14 1 0.000142201 -0.000148456 0.000041622 15 8 0.000165686 0.000044075 -0.000875933 16 8 0.000071797 0.000326242 0.000743985 17 1 0.000230380 -0.000527850 0.000024918 18 8 -0.000366269 0.000220471 0.000827692 19 8 0.000420029 0.000244256 -0.000668133 20 1 -0.000445424 0.000121581 -0.000075343 ------------------------------------------------------------------- Cartesian Forces: Max 0.000875933 RMS 0.000300594 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000829152 RMS 0.000231034 Search for a local minimum. Step number 9 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 DE= -1.88D-05 DEPred=-1.54D-05 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 1.01D-01 DXNew= 7.1352D-01 3.0191D-01 Trust test= 1.23D+00 RLast= 1.01D-01 DXMaxT set to 4.24D-01 ITU= 1 1 1 1 0 0 -1 1 0 Eigenvalues --- 0.00052 0.00387 0.00437 0.00780 0.00890 Eigenvalues --- 0.00987 0.01463 0.01769 0.03830 0.04078 Eigenvalues --- 0.04687 0.05015 0.05679 0.05728 0.05779 Eigenvalues --- 0.07127 0.07310 0.07661 0.08462 0.15598 Eigenvalues --- 0.15972 0.15996 0.16000 0.16001 0.16005 Eigenvalues --- 0.16071 0.16091 0.17867 0.18146 0.20434 Eigenvalues --- 0.21353 0.21907 0.24714 0.25288 0.30004 Eigenvalues --- 0.30612 0.32163 0.33358 0.33502 0.33719 Eigenvalues --- 0.33942 0.33969 0.34083 0.34195 0.34253 Eigenvalues --- 0.34331 0.34931 0.36980 0.37633 0.38693 Eigenvalues --- 0.40469 0.48227 0.51576 0.63279 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-8.41512613D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.31893 0.26004 -0.26751 -0.39398 0.08253 Iteration 1 RMS(Cart)= 0.04162060 RMS(Int)= 0.00093794 Iteration 2 RMS(Cart)= 0.00137545 RMS(Int)= 0.00001045 Iteration 3 RMS(Cart)= 0.00000104 RMS(Int)= 0.00001043 Iteration 4 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 2.06082 -0.00013 -0.00001 0.00016 0.00015 2.06097 R2 2.05838 -0.00018 0.00005 0.00031 0.00036 2.05874 R3 2.05705 -0.00016 0.00002 0.00025 0.00027 2.05733 R4 2.86480 -0.00015 -0.00071 0.00058 -0.00012 2.86467 R5 2.06485 -0.00009 -0.00008 0.00015 0.00007 2.06492 R6 2.90422 0.00008 0.00046 0.00077 0.00122 2.90545 R7 2.69022 0.00024 -0.00018 -0.00009 -0.00027 2.68995 R8 2.07089 -0.00009 0.00033 0.00093 0.00125 2.07214 R9 2.80184 -0.00043 0.00042 0.00153 0.00195 2.80379 R10 2.72426 0.00059 -0.00237 -0.00320 -0.00557 2.71869 R11 2.04627 -0.00019 -0.00009 0.00000 -0.00009 2.04618 R12 2.79914 -0.00010 -0.00055 0.00027 -0.00028 2.79886 R13 2.06400 -0.00015 0.00022 0.00063 0.00085 2.06484 R14 2.05965 -0.00016 -0.00015 -0.00003 -0.00018 2.05948 R15 2.07369 -0.00019 -0.00009 0.00006 -0.00003 2.07366 R16 2.68772 0.00081 -0.00124 0.00058 -0.00065 2.68707 R17 1.82812 -0.00051 0.00044 0.00008 0.00052 1.82864 R18 2.68707 0.00083 -0.00101 0.00112 0.00012 2.68718 R19 1.82771 -0.00041 0.00055 0.00028 0.00083 1.82854 A1 1.89502 0.00000 0.00016 -0.00043 -0.00026 1.89476 A2 1.89719 -0.00003 0.00030 -0.00008 0.00022 1.89741 A3 1.91975 0.00004 -0.00033 0.00052 0.00019 1.91994 A4 1.89856 0.00002 0.00016 -0.00022 -0.00006 1.89850 A5 1.92658 -0.00006 -0.00016 -0.00008 -0.00024 1.92634 A6 1.92610 0.00003 -0.00011 0.00026 0.00015 1.92625 A7 1.92035 0.00010 -0.00046 0.00094 0.00048 1.92083 A8 1.95616 0.00009 -0.00017 0.00091 0.00075 1.95691 A9 1.96884 -0.00042 0.00048 -0.00001 0.00047 1.96931 A10 1.90003 -0.00019 -0.00016 -0.00070 -0.00086 1.89917 A11 1.76700 0.00003 0.00073 -0.00107 -0.00033 1.76667 A12 1.94147 0.00039 -0.00037 -0.00028 -0.00066 1.94081 A13 1.90881 -0.00013 -0.00057 -0.00075 -0.00132 1.90749 A14 1.96897 0.00004 -0.00086 -0.00051 -0.00137 1.96760 A15 1.93713 0.00044 0.00051 0.00123 0.00175 1.93888 A16 1.91742 0.00010 -0.00098 -0.00020 -0.00118 1.91623 A17 1.74699 0.00000 0.00091 -0.00076 0.00015 1.74714 A18 1.97137 -0.00045 0.00110 0.00089 0.00199 1.97336 A19 2.07107 0.00001 0.00157 0.00302 0.00453 2.07560 A20 2.10644 0.00002 -0.00186 -0.00267 -0.00459 2.10185 A21 2.08118 -0.00002 0.00141 0.00227 0.00363 2.08481 A22 1.94660 -0.00002 -0.00042 -0.00084 -0.00126 1.94534 A23 1.94970 0.00002 -0.00012 0.00053 0.00042 1.95012 A24 1.93519 -0.00007 0.00021 0.00039 0.00059 1.93579 A25 1.89816 0.00001 0.00012 0.00004 0.00017 1.89832 A26 1.85968 0.00002 -0.00057 -0.00157 -0.00214 1.85754 A27 1.87062 0.00005 0.00080 0.00144 0.00223 1.87285 A28 1.91079 -0.00030 0.00092 -0.00089 0.00004 1.91082 A29 1.76104 0.00028 -0.00159 0.00227 0.00068 1.76172 A30 1.90739 -0.00004 0.00077 -0.00049 0.00028 1.90767 A31 1.76304 0.00040 -0.00178 0.00251 0.00073 1.76377 D1 -1.14250 -0.00001 -0.00117 -0.00154 -0.00271 -1.14520 D2 0.97425 -0.00013 -0.00180 -0.00116 -0.00296 0.97129 D3 -3.10133 0.00013 -0.00206 -0.00080 -0.00285 -3.10418 D4 3.04991 0.00000 -0.00105 -0.00129 -0.00235 3.04756 D5 -1.11652 -0.00012 -0.00169 -0.00091 -0.00260 -1.11913 D6 1.09108 0.00014 -0.00194 -0.00055 -0.00250 1.08858 D7 0.95066 -0.00001 -0.00108 -0.00114 -0.00221 0.94844 D8 3.06741 -0.00012 -0.00171 -0.00076 -0.00247 3.06494 D9 -1.00817 0.00013 -0.00197 -0.00039 -0.00236 -1.01054 D10 0.74575 -0.00002 0.00380 -0.00254 0.00126 0.74700 D11 -1.39372 -0.00008 0.00606 -0.00140 0.00466 -1.38906 D12 2.65693 0.00013 0.00484 -0.00322 0.00162 2.65855 D13 2.87415 0.00003 0.00300 -0.00124 0.00176 2.87591 D14 0.73468 -0.00004 0.00526 -0.00010 0.00516 0.73984 D15 -1.49785 0.00018 0.00404 -0.00192 0.00212 -1.49573 D16 -1.47660 0.00016 0.00359 -0.00304 0.00056 -1.47604 D17 2.66712 0.00009 0.00585 -0.00189 0.00396 2.67108 D18 0.43459 0.00031 0.00463 -0.00371 0.00092 0.43551 D19 -1.16839 0.00028 -0.00198 0.00871 0.00673 -1.16166 D20 3.06334 0.00034 -0.00207 0.00822 0.00615 3.06949 D21 1.04704 0.00039 -0.00213 0.00970 0.00758 1.05462 D22 -0.40068 -0.00002 0.02846 0.06462 0.09309 -0.30759 D23 2.97864 -0.00005 0.02306 0.05177 0.07483 3.05347 D24 -2.53532 0.00004 0.03050 0.06608 0.09658 -2.43874 D25 0.84400 0.00001 0.02511 0.05323 0.07833 0.92233 D26 1.81378 0.00023 0.02937 0.06664 0.09601 1.90980 D27 -1.09009 0.00020 0.02397 0.05379 0.07776 -1.01233 D28 1.07412 0.00013 0.00073 0.00098 0.00172 1.07584 D29 3.08838 0.00015 0.00074 0.00021 0.00096 3.08934 D30 -1.15711 0.00008 0.00057 -0.00008 0.00049 -1.15662 D31 -0.65959 0.00001 -0.00728 -0.01535 -0.02263 -0.68222 D32 -2.78798 0.00000 -0.00706 -0.01518 -0.02225 -2.81023 D33 1.40989 -0.00003 -0.00814 -0.01761 -0.02575 1.38415 D34 2.72108 -0.00003 -0.01272 -0.02837 -0.04109 2.67999 D35 0.59269 -0.00004 -0.01251 -0.02820 -0.04071 0.55198 D36 -1.49262 -0.00006 -0.01358 -0.03063 -0.04421 -1.53682 D37 -1.54527 0.00037 -0.00967 0.01662 0.00695 -1.53832 D38 -1.52779 -0.00008 -0.00836 -0.01575 -0.02411 -1.55190 Item Value Threshold Converged? Maximum Force 0.000829 0.000450 NO RMS Force 0.000231 0.000300 YES Maximum Displacement 0.214262 0.001800 NO RMS Displacement 0.041629 0.001200 NO Predicted change in Energy=-2.891555D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.348604 -2.713819 -0.422073 2 6 0 1.187947 -2.039361 -0.248711 3 1 0 1.504523 -2.139263 0.788917 4 1 0 2.012055 -2.333644 -0.896392 5 6 0 0.773392 -0.610351 -0.538688 6 1 0 0.548419 -0.493798 -1.601617 7 6 0 -0.458716 -0.187809 0.278171 8 1 0 -0.352155 -0.549496 1.307834 9 6 0 -1.729800 -0.688060 -0.301026 10 1 0 -1.740216 -1.022454 -1.330834 11 6 0 -3.012323 -0.475751 0.408695 12 1 0 -2.897185 -0.599990 1.488154 13 1 0 -3.785662 -1.158732 0.057685 14 1 0 -3.382609 0.545194 0.251536 15 8 0 1.840591 0.317821 -0.377991 16 8 0 2.214251 0.378183 0.992642 17 1 0 1.612575 1.063140 1.317012 18 8 0 -0.464772 1.232237 0.508840 19 8 0 -0.528279 1.910873 -0.739154 20 1 0 0.411716 1.994586 -0.952905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090618 0.000000 3 H 1.769961 1.089436 0.000000 4 H 1.771040 1.088690 1.770774 0.000000 5 C 2.149099 1.515920 2.152826 2.152203 0.000000 6 H 2.521853 2.151305 3.055542 2.454506 1.092709 7 C 2.742779 2.533249 2.814843 3.476912 1.537495 8 H 2.857960 2.648480 2.498777 3.692057 2.163378 9 C 2.904843 3.215898 3.708748 4.130845 2.515649 10 H 2.837205 3.283174 4.033477 3.998436 2.667498 11 C 4.122493 4.529826 4.828430 5.513564 3.904777 12 H 4.318841 4.666562 4.715224 5.726452 4.193010 13 H 4.443041 5.060254 5.429751 5.992011 4.630481 14 H 4.999686 5.274482 5.601709 6.221563 4.385440 15 O 3.379173 2.449278 2.740779 2.707102 1.423460 16 O 3.878471 2.904957 2.623500 3.311093 2.323413 17 H 4.345970 3.501043 3.247451 4.073927 2.635986 18 O 4.135159 3.742823 3.914535 4.563426 2.454689 19 O 4.717759 4.334780 4.782352 4.949136 2.844487 20 H 4.738654 4.167871 4.617020 4.614959 2.662345 6 7 8 9 10 6 H 0.000000 7 C 2.154427 0.000000 8 H 3.046151 1.096529 0.000000 9 C 2.630505 1.483703 2.122624 0.000000 10 H 2.364456 2.219859 3.018770 1.082790 0.000000 11 C 4.089078 2.573102 2.808982 1.481095 2.223309 12 H 4.629271 2.753195 2.551910 2.138156 3.076321 13 H 4.688248 3.472733 3.704458 2.139339 2.475965 14 H 4.468407 3.014490 3.390835 2.134951 2.767467 15 O 1.955938 2.443977 2.898685 3.710176 3.940358 16 O 3.203986 2.824105 2.747066 4.285556 4.795637 17 H 3.474892 2.633307 2.541818 4.105632 4.754155 18 O 2.908571 1.438671 1.955926 2.437974 3.177230 19 O 2.772285 2.333293 3.205401 2.896560 3.228511 20 H 2.575183 2.652555 3.488092 3.493941 3.725073 11 12 13 14 15 11 C 0.000000 12 H 1.092668 0.000000 13 H 1.089827 1.774211 0.000000 14 H 1.097333 1.753940 1.761644 0.000000 15 O 4.979900 5.174108 5.833073 5.265912 0.000000 16 O 5.327971 5.227728 6.263801 5.648184 1.421935 17 H 4.958115 4.809701 5.971899 5.133748 1.865617 18 O 3.068756 3.198866 4.116865 3.008655 2.633881 19 O 3.630978 4.108168 4.546203 3.315682 2.877465 20 H 4.436278 4.862038 5.346277 4.236546 2.276786 16 17 18 19 20 16 O 0.000000 17 H 0.967675 0.000000 18 O 2.853181 2.235421 0.000000 19 O 3.587441 3.087026 1.421995 0.000000 20 H 3.105969 2.731699 1.867111 0.967620 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 -0.428862 2.706150 -0.345524 2 6 0 -1.250292 2.004292 -0.196888 3 1 0 -1.572227 2.062256 0.842280 4 1 0 -2.080242 2.297159 -0.837714 5 6 0 -0.796808 0.596933 -0.531115 6 1 0 -0.565928 0.520701 -1.596430 7 6 0 0.443976 0.181367 0.276135 8 1 0 0.324985 0.506751 1.316492 9 6 0 1.702753 0.733760 -0.282182 10 1 0 1.706978 1.101285 -1.300681 11 6 0 2.988587 0.533037 0.424913 12 1 0 2.867253 0.619350 1.507387 13 1 0 3.744288 1.247366 0.098760 14 1 0 3.386525 -0.472069 0.236378 15 8 0 -1.839177 -0.364092 -0.404091 16 8 0 -2.214778 -0.478494 0.962560 17 1 0 -1.595837 -1.157227 1.266911 18 8 0 0.487466 -1.244700 0.461118 19 8 0 0.572501 -1.880878 -0.807785 20 1 0 -0.364333 -1.982736 -1.027454 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2220270 1.2298368 0.9447043 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 513.3060368404 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 513.2940355816 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.87D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-15-p408.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999952 -0.005655 0.000799 -0.007901 Ang= -1.12 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) = -497.838333608 A.U. after 13 cycles NFock= 13 Conv=0.62D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7548, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000201632 0.000062279 0.000014434 2 6 0.000181116 -0.000010448 0.000141783 3 1 -0.000129793 0.000036942 -0.000292450 4 1 -0.000219510 0.000042006 0.000136142 5 6 -0.000426813 0.000065825 0.000252634 6 1 0.000064741 0.000030286 0.000150819 7 6 -0.000005236 -0.001926769 -0.001098155 8 1 0.000042555 0.000187716 -0.000006188 9 6 0.000367454 0.000891932 0.000232298 10 1 0.000065640 0.000008835 0.000294223 11 6 -0.000375498 -0.000099367 0.000030959 12 1 -0.000020546 0.000020199 -0.000244205 13 1 0.000180319 0.000147380 0.000094102 14 1 0.000178909 -0.000242831 0.000014887 15 8 0.000129635 -0.000058588 -0.000988161 16 8 -0.000270045 0.000571486 0.001090882 17 1 0.000531803 -0.000591715 -0.000124144 18 8 -0.000328645 0.000677682 0.001121728 19 8 0.000810833 0.000506530 -0.000828781 20 1 -0.000978553 -0.000319382 0.000007193 ------------------------------------------------------------------- Cartesian Forces: Max 0.001926769 RMS 0.000494408 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000998934 RMS 0.000294113 Search for a local minimum. Step number 10 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 DE= -1.39D-05 DEPred=-2.89D-05 R= 4.80D-01 Trust test= 4.80D-01 RLast= 2.30D-01 DXMaxT set to 4.24D-01 ITU= 0 1 1 1 1 0 0 -1 1 0 Eigenvalues --- 0.00063 0.00379 0.00438 0.00822 0.00890 Eigenvalues --- 0.00987 0.01309 0.02038 0.03568 0.04123 Eigenvalues --- 0.04559 0.05017 0.05682 0.05731 0.06048 Eigenvalues --- 0.07128 0.07312 0.07665 0.08458 0.15624 Eigenvalues --- 0.15845 0.15997 0.16000 0.16002 0.16046 Eigenvalues --- 0.16053 0.16080 0.17295 0.17868 0.20591 Eigenvalues --- 0.21183 0.22053 0.23792 0.25376 0.27721 Eigenvalues --- 0.29739 0.31081 0.33320 0.33500 0.33704 Eigenvalues --- 0.33942 0.33946 0.34055 0.34122 0.34245 Eigenvalues --- 0.34309 0.34927 0.36609 0.37661 0.38854 Eigenvalues --- 0.39849 0.47195 0.51605 0.64241 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-1.26492046D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.83391 0.35660 -0.59944 0.09343 0.31550 Iteration 1 RMS(Cart)= 0.00417251 RMS(Int)= 0.00003682 Iteration 2 RMS(Cart)= 0.00003555 RMS(Int)= 0.00000273 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000273 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06097 -0.00020 -0.00006 -0.00024 -0.00029 2.06068 R2 2.05874 -0.00032 -0.00011 -0.00055 -0.00066 2.05808 R3 2.05733 -0.00026 -0.00008 -0.00035 -0.00043 2.05689 R4 2.86467 -0.00012 0.00035 -0.00063 -0.00028 2.86440 R5 2.06492 -0.00016 -0.00002 -0.00013 -0.00016 2.06476 R6 2.90545 -0.00019 -0.00043 0.00019 -0.00025 2.90520 R7 2.68995 0.00024 0.00029 0.00072 0.00101 2.69096 R8 2.07214 -0.00006 -0.00030 0.00023 -0.00006 2.07208 R9 2.80379 -0.00075 -0.00043 -0.00142 -0.00184 2.80195 R10 2.71869 0.00090 0.00175 0.00123 0.00298 2.72167 R11 2.04618 -0.00028 0.00000 -0.00052 -0.00052 2.04566 R12 2.79886 -0.00004 0.00026 -0.00019 0.00007 2.79894 R13 2.06484 -0.00024 -0.00023 -0.00021 -0.00043 2.06441 R14 2.05948 -0.00025 0.00004 -0.00045 -0.00041 2.05906 R15 2.07366 -0.00029 -0.00001 -0.00053 -0.00054 2.07312 R16 2.68707 0.00100 0.00103 0.00180 0.00284 2.68990 R17 1.82864 -0.00079 -0.00030 -0.00046 -0.00076 1.82788 R18 2.68718 0.00082 0.00084 0.00166 0.00250 2.68968 R19 1.82854 -0.00098 -0.00043 -0.00044 -0.00088 1.82766 A1 1.89476 -0.00003 -0.00007 0.00007 -0.00001 1.89475 A2 1.89741 -0.00007 -0.00019 -0.00022 -0.00041 1.89700 A3 1.91994 0.00010 0.00018 0.00033 0.00051 1.92045 A4 1.89850 0.00002 -0.00008 0.00026 0.00018 1.89869 A5 1.92634 -0.00004 0.00010 -0.00031 -0.00021 1.92613 A6 1.92625 0.00001 0.00005 -0.00012 -0.00008 1.92618 A7 1.92083 0.00008 0.00020 -0.00058 -0.00038 1.92045 A8 1.95691 0.00000 0.00005 0.00035 0.00040 1.95731 A9 1.96931 -0.00032 -0.00029 -0.00045 -0.00075 1.96857 A10 1.89917 -0.00009 -0.00010 0.00011 0.00001 1.89918 A11 1.76667 0.00001 -0.00025 -0.00062 -0.00086 1.76580 A12 1.94081 0.00032 0.00037 0.00108 0.00145 1.94226 A13 1.90749 -0.00019 0.00012 0.00036 0.00048 1.90797 A14 1.96760 0.00035 0.00065 0.00070 0.00135 1.96895 A15 1.93888 0.00022 -0.00029 0.00069 0.00039 1.93927 A16 1.91623 0.00008 0.00057 0.00045 0.00102 1.91725 A17 1.74714 0.00004 -0.00039 -0.00085 -0.00123 1.74590 A18 1.97336 -0.00054 -0.00074 -0.00147 -0.00221 1.97115 A19 2.07560 -0.00021 -0.00110 0.00048 -0.00060 2.07500 A20 2.10185 0.00032 0.00127 0.00024 0.00152 2.10338 A21 2.08481 -0.00010 -0.00097 0.00081 -0.00014 2.08467 A22 1.94534 0.00000 0.00028 -0.00019 0.00008 1.94543 A23 1.95012 0.00003 0.00006 0.00004 0.00010 1.95022 A24 1.93579 -0.00012 -0.00016 -0.00046 -0.00062 1.93516 A25 1.89832 -0.00001 -0.00007 0.00006 -0.00001 1.89832 A26 1.85754 0.00004 0.00044 -0.00028 0.00016 1.85771 A27 1.87285 0.00006 -0.00056 0.00086 0.00030 1.87316 A28 1.91082 -0.00011 0.00008 -0.00035 -0.00027 1.91055 A29 1.76172 0.00027 0.00174 -0.00232 -0.00057 1.76115 A30 1.90767 -0.00072 -0.00012 -0.00129 -0.00140 1.90626 A31 1.76377 0.00014 0.00181 -0.00260 -0.00079 1.76298 D1 -1.14520 -0.00001 0.00092 0.00002 0.00094 -1.14426 D2 0.97129 -0.00006 0.00097 -0.00001 0.00096 0.97225 D3 -3.10418 0.00011 0.00127 0.00138 0.00265 -3.10153 D4 3.04756 -0.00001 0.00083 -0.00007 0.00076 3.04832 D5 -1.11913 -0.00007 0.00088 -0.00010 0.00078 -1.11835 D6 1.08858 0.00011 0.00118 0.00129 0.00247 1.09105 D7 0.94844 -0.00002 0.00083 -0.00012 0.00071 0.94916 D8 3.06494 -0.00008 0.00088 -0.00014 0.00073 3.06567 D9 -1.01054 0.00010 0.00118 0.00125 0.00242 -1.00811 D10 0.74700 0.00004 -0.00212 0.00255 0.00043 0.74744 D11 -1.38906 -0.00017 -0.00338 0.00124 -0.00214 -1.39120 D12 2.65855 0.00010 -0.00266 0.00209 -0.00057 2.65798 D13 2.87591 0.00008 -0.00191 0.00213 0.00022 2.87613 D14 0.73984 -0.00013 -0.00317 0.00081 -0.00235 0.73749 D15 -1.49573 0.00014 -0.00245 0.00166 -0.00079 -1.49652 D16 -1.47604 0.00020 -0.00206 0.00201 -0.00006 -1.47610 D17 2.67108 0.00000 -0.00333 0.00069 -0.00263 2.66845 D18 0.43551 0.00027 -0.00260 0.00154 -0.00107 0.43444 D19 -1.16166 0.00011 0.00087 0.00012 0.00099 -1.16067 D20 3.06949 0.00015 0.00091 0.00136 0.00227 3.07176 D21 1.05462 0.00012 0.00100 0.00112 0.00212 1.05674 D22 -0.30759 0.00000 -0.02101 0.02184 0.00083 -0.30677 D23 3.05347 -0.00006 -0.01702 0.01381 -0.00321 3.05026 D24 -2.43874 -0.00005 -0.02204 0.02057 -0.00146 -2.44020 D25 0.92233 -0.00011 -0.01805 0.01255 -0.00550 0.91683 D26 1.90980 0.00014 -0.02150 0.02214 0.00064 1.91044 D27 -1.01233 0.00008 -0.01751 0.01411 -0.00339 -1.01572 D28 1.07584 0.00032 0.00340 -0.00420 -0.00080 1.07504 D29 3.08934 0.00021 0.00323 -0.00396 -0.00073 3.08860 D30 -1.15662 0.00011 0.00337 -0.00453 -0.00116 -1.15777 D31 -0.68222 0.00003 0.00524 -0.00277 0.00247 -0.67975 D32 -2.81023 0.00002 0.00509 -0.00274 0.00235 -2.80788 D33 1.38415 0.00000 0.00587 -0.00355 0.00232 1.38647 D34 2.67999 -0.00001 0.00927 -0.01080 -0.00153 2.67846 D35 0.55198 -0.00003 0.00912 -0.01077 -0.00165 0.55033 D36 -1.53682 -0.00004 0.00989 -0.01157 -0.00168 -1.53850 D37 -1.53832 0.00005 -0.00145 0.00083 -0.00061 -1.53893 D38 -1.55190 0.00055 0.01046 0.01007 0.02052 -1.53137 Item Value Threshold Converged? Maximum Force 0.000999 0.000450 NO RMS Force 0.000294 0.000300 YES Maximum Displacement 0.029437 0.001800 NO RMS Displacement 0.004171 0.001200 NO Predicted change in Energy=-1.283555D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.350243 -2.713412 -0.423453 2 6 0 1.188350 -2.038055 -0.248585 3 1 0 1.503659 -2.138252 0.789033 4 1 0 2.013239 -2.331051 -0.895468 5 6 0 0.773021 -0.609292 -0.537910 6 1 0 0.548551 -0.492696 -1.600854 7 6 0 -0.459590 -0.187495 0.278330 8 1 0 -0.353735 -0.548868 1.308140 9 6 0 -1.730582 -0.684371 -0.301475 10 1 0 -1.740668 -1.017258 -1.331487 11 6 0 -3.013424 -0.476118 0.408950 12 1 0 -2.898098 -0.603071 1.487842 13 1 0 -3.785614 -1.159151 0.056195 14 1 0 -3.384693 0.544562 0.254389 15 8 0 1.841148 0.318772 -0.378036 16 8 0 2.217308 0.377424 0.993545 17 1 0 1.616769 1.062351 1.318887 18 8 0 -0.466385 1.233876 0.510646 19 8 0 -0.528206 1.912604 -0.738889 20 1 0 0.411061 1.979008 -0.959705 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090463 0.000000 3 H 1.769548 1.089087 0.000000 4 H 1.770467 1.088461 1.770420 0.000000 5 C 2.149224 1.515774 2.152285 2.151847 0.000000 6 H 2.521345 2.150839 3.054775 2.454064 1.092626 7 C 2.743827 2.533361 2.814359 3.476711 1.537365 8 H 2.859939 2.649357 2.499104 3.692510 2.163592 9 C 2.908903 3.217984 3.709891 4.132866 2.515863 10 H 2.841368 3.285399 4.034711 4.000998 2.667365 11 C 4.124637 4.530662 4.828166 5.514492 3.905310 12 H 4.319526 4.666199 4.713871 5.726021 4.192949 13 H 4.444221 5.060205 5.428821 5.992138 4.629953 14 H 5.002361 5.275947 5.601725 6.223263 4.386993 15 O 3.379201 2.448987 2.740970 2.705349 1.423993 16 O 3.879057 2.904511 2.622927 3.308451 2.324850 17 H 4.346979 3.500433 3.246136 4.071330 2.637042 18 O 4.137693 3.744344 3.915332 4.564471 2.456189 19 O 4.719237 4.335282 4.782516 4.948946 2.844915 20 H 4.723354 4.152911 4.604746 4.598664 2.647305 6 7 8 9 10 6 H 0.000000 7 C 2.154259 0.000000 8 H 3.046231 1.096497 0.000000 9 C 2.630508 1.482727 2.122482 0.000000 10 H 2.363948 2.218373 3.018378 1.082516 0.000000 11 C 4.089897 2.573408 2.808519 1.481133 2.223030 12 H 4.629429 2.753533 2.551277 2.138073 3.075681 13 H 4.687746 3.472160 3.703729 2.139276 2.475399 14 H 4.470821 3.015412 3.390087 2.134325 2.767147 15 O 1.955651 2.445510 2.900603 3.710716 3.939981 16 O 3.205115 2.827799 2.750863 4.288393 4.797550 17 H 3.476226 2.637450 2.545393 4.108694 4.756221 18 O 2.910254 1.440248 1.956238 2.436679 3.175666 19 O 2.772699 2.334494 3.206184 2.895051 3.225729 20 H 2.557205 2.642821 3.481120 3.480444 3.707529 11 12 13 14 15 11 C 0.000000 12 H 1.092440 0.000000 13 H 1.089610 1.773844 0.000000 14 H 1.097049 1.753637 1.761436 0.000000 15 O 4.981773 5.176074 5.833803 5.268810 0.000000 16 O 5.332057 5.231928 6.266958 5.653026 1.423436 17 H 4.963220 4.815205 5.976220 5.139639 1.866227 18 O 3.069499 3.200392 4.117084 3.009542 2.636642 19 O 3.633158 4.111367 4.547367 3.319287 2.878255 20 H 4.430345 4.858822 5.337807 4.235494 2.267128 16 17 18 19 20 16 O 0.000000 17 H 0.967274 0.000000 18 O 2.858131 2.241028 0.000000 19 O 3.591093 3.091648 1.423317 0.000000 20 H 3.105284 2.736051 1.867369 0.967156 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 -0.430976 2.706388 -0.347567 2 6 0 -1.251034 2.003468 -0.197506 3 1 0 -1.571880 2.061800 0.841612 4 1 0 -2.081694 2.294777 -0.837733 5 6 0 -0.796455 0.596414 -0.530864 6 1 0 -0.565901 0.520067 -1.596156 7 6 0 0.444773 0.181950 0.276021 8 1 0 0.326273 0.507113 1.316468 9 6 0 1.703526 0.731183 -0.282875 10 1 0 1.707545 1.097102 -1.301662 11 6 0 2.989500 0.534821 0.425270 12 1 0 2.867724 0.623941 1.507237 13 1 0 3.743964 1.249346 0.097416 14 1 0 3.388634 -0.470017 0.239501 15 8 0 -1.839582 -0.364697 -0.404729 16 8 0 -2.217915 -0.477429 0.962870 17 1 0 -1.600027 -1.156041 1.268349 18 8 0 0.489287 -1.245447 0.462755 19 8 0 0.572962 -1.881820 -0.807622 20 1 0 -0.363538 -1.966345 -1.033928 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2220985 1.2283228 0.9440525 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 513.1601491274 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 513.1481487224 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.87D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-15-p408.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000200 0.000080 -0.000057 Ang= 0.03 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.838349760 A.U. after 10 cycles NFock= 10 Conv=0.53D-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 0.000084447 0.000040872 0.000009971 2 6 0.000051304 0.000006057 0.000090113 3 1 -0.000050259 -0.000002560 -0.000088842 4 1 -0.000092001 0.000030643 0.000057120 5 6 -0.000159862 0.000126244 0.000141620 6 1 0.000009664 0.000016368 0.000056960 7 6 0.000015724 -0.000903059 -0.000435039 8 1 0.000068237 0.000082614 -0.000006259 9 6 0.000193948 0.000395645 0.000090334 10 1 0.000007957 -0.000026999 0.000099077 11 6 -0.000129228 -0.000046106 -0.000004289 12 1 -0.000001058 0.000011491 -0.000103103 13 1 0.000098848 0.000068807 0.000026763 14 1 0.000078929 -0.000098116 0.000010450 15 8 -0.000023484 -0.000154660 -0.000112689 16 8 -0.000369073 0.000289108 0.000103877 17 1 0.000274398 -0.000282023 -0.000031982 18 8 -0.000013174 0.000416178 0.000148898 19 8 0.000369127 -0.000010142 -0.000054321 20 1 -0.000414445 0.000039636 0.000001339 ------------------------------------------------------------------- Cartesian Forces: Max 0.000903059 RMS 0.000197062 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000456480 RMS 0.000116278 Search for a local minimum. Step number 11 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 DE= -1.62D-05 DEPred=-1.28D-05 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 2.47D-02 DXNew= 7.1352D-01 7.3987D-02 Trust test= 1.26D+00 RLast= 2.47D-02 DXMaxT set to 4.24D-01 ITU= 1 0 1 1 1 1 0 0 -1 1 0 Eigenvalues --- 0.00070 0.00382 0.00436 0.00890 0.00944 Eigenvalues --- 0.01032 0.01353 0.02361 0.03776 0.04124 Eigenvalues --- 0.04486 0.04846 0.05684 0.05727 0.06390 Eigenvalues --- 0.07131 0.07315 0.07671 0.08513 0.15679 Eigenvalues --- 0.15830 0.15997 0.16000 0.16002 0.16029 Eigenvalues --- 0.16081 0.16110 0.17541 0.18756 0.20450 Eigenvalues --- 0.20877 0.22063 0.23429 0.25646 0.26804 Eigenvalues --- 0.30584 0.31360 0.33281 0.33493 0.33698 Eigenvalues --- 0.33874 0.33948 0.34021 0.34101 0.34250 Eigenvalues --- 0.34316 0.34943 0.36049 0.37702 0.38511 Eigenvalues --- 0.39263 0.47656 0.51584 0.53035 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-2.53972787D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.18772 -0.11829 -0.00361 -0.12267 0.05686 Iteration 1 RMS(Cart)= 0.00745859 RMS(Int)= 0.00002651 Iteration 2 RMS(Cart)= 0.00003419 RMS(Int)= 0.00000263 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000263 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06068 -0.00009 -0.00004 -0.00027 -0.00031 2.06036 R2 2.05808 -0.00010 -0.00009 -0.00034 -0.00043 2.05765 R3 2.05689 -0.00011 -0.00005 -0.00033 -0.00039 2.05651 R4 2.86440 -0.00006 -0.00004 -0.00028 -0.00031 2.86408 R5 2.06476 -0.00006 -0.00002 -0.00013 -0.00015 2.06461 R6 2.90520 -0.00036 0.00008 -0.00138 -0.00130 2.90390 R7 2.69096 -0.00019 0.00015 -0.00045 -0.00030 2.69065 R8 2.07208 -0.00003 0.00010 0.00005 0.00015 2.07222 R9 2.80195 -0.00036 -0.00016 -0.00124 -0.00140 2.80054 R10 2.72167 0.00046 0.00007 0.00137 0.00145 2.72312 R11 2.04566 -0.00009 -0.00010 -0.00029 -0.00039 2.04527 R12 2.79894 -0.00008 0.00000 -0.00025 -0.00024 2.79870 R13 2.06441 -0.00010 -0.00001 -0.00027 -0.00027 2.06414 R14 2.05906 -0.00012 -0.00009 -0.00040 -0.00049 2.05857 R15 2.07312 -0.00012 -0.00010 -0.00041 -0.00051 2.07261 R16 2.68990 0.00004 0.00045 0.00031 0.00076 2.69067 R17 1.82788 -0.00038 -0.00010 -0.00075 -0.00085 1.82703 R18 2.68968 0.00006 0.00045 0.00038 0.00083 2.69051 R19 1.82766 -0.00040 -0.00011 -0.00074 -0.00085 1.82681 A1 1.89475 -0.00002 -0.00003 -0.00009 -0.00012 1.89463 A2 1.89700 -0.00001 -0.00006 -0.00018 -0.00025 1.89675 A3 1.92045 0.00002 0.00012 0.00019 0.00031 1.92076 A4 1.89869 0.00001 0.00002 0.00017 0.00019 1.89888 A5 1.92613 0.00001 -0.00005 0.00007 0.00002 1.92615 A6 1.92618 -0.00002 0.00001 -0.00016 -0.00015 1.92602 A7 1.92045 0.00004 -0.00001 0.00056 0.00055 1.92100 A8 1.95731 -0.00003 0.00011 -0.00028 -0.00017 1.95714 A9 1.96857 -0.00003 -0.00014 -0.00037 -0.00051 1.96806 A10 1.89918 0.00002 -0.00007 0.00075 0.00069 1.89987 A11 1.76580 0.00001 -0.00023 0.00025 0.00002 1.76582 A12 1.94226 0.00001 0.00030 -0.00078 -0.00048 1.94178 A13 1.90797 -0.00010 -0.00003 -0.00047 -0.00050 1.90746 A14 1.96895 0.00008 0.00013 0.00070 0.00083 1.96978 A15 1.93927 0.00012 0.00030 0.00017 0.00046 1.93973 A16 1.91725 0.00009 0.00009 0.00125 0.00134 1.91860 A17 1.74590 -0.00002 -0.00027 -0.00086 -0.00113 1.74478 A18 1.97115 -0.00017 -0.00027 -0.00093 -0.00119 1.96996 A19 2.07500 -0.00005 0.00026 0.00016 0.00041 2.07541 A20 2.10338 0.00011 -0.00009 0.00055 0.00045 2.10383 A21 2.08467 -0.00005 0.00027 0.00020 0.00046 2.08513 A22 1.94543 0.00000 -0.00009 -0.00009 -0.00018 1.94525 A23 1.95022 -0.00001 0.00006 -0.00008 -0.00002 1.95020 A24 1.93516 -0.00005 -0.00007 -0.00034 -0.00041 1.93476 A25 1.89832 0.00002 0.00001 0.00013 0.00015 1.89846 A26 1.85771 0.00002 -0.00015 -0.00005 -0.00021 1.85750 A27 1.87316 0.00004 0.00024 0.00046 0.00069 1.87385 A28 1.91055 -0.00020 -0.00006 -0.00107 -0.00113 1.90942 A29 1.76115 0.00019 0.00000 0.00035 0.00034 1.76149 A30 1.90626 0.00002 -0.00028 -0.00014 -0.00043 1.90584 A31 1.76298 0.00021 -0.00006 0.00045 0.00039 1.76337 D1 -1.14426 0.00001 -0.00006 0.00110 0.00103 -1.14323 D2 0.97225 0.00003 -0.00008 0.00226 0.00218 0.97443 D3 -3.10153 -0.00001 0.00030 0.00066 0.00097 -3.10056 D4 3.04832 0.00000 -0.00007 0.00104 0.00098 3.04930 D5 -1.11835 0.00003 -0.00008 0.00221 0.00212 -1.11623 D6 1.09105 -0.00001 0.00030 0.00061 0.00091 1.09196 D7 0.94916 0.00000 -0.00006 0.00089 0.00083 0.94999 D8 3.06567 0.00002 -0.00008 0.00205 0.00197 3.06764 D9 -1.00811 -0.00002 0.00031 0.00045 0.00076 -1.00735 D10 0.74744 0.00001 0.00088 -0.00193 -0.00105 0.74639 D11 -1.39120 -0.00008 0.00069 -0.00366 -0.00297 -1.39417 D12 2.65798 -0.00001 0.00070 -0.00311 -0.00242 2.65556 D13 2.87613 0.00004 0.00090 -0.00088 0.00001 2.87614 D14 0.73749 -0.00005 0.00071 -0.00262 -0.00191 0.73558 D15 -1.49652 0.00002 0.00071 -0.00207 -0.00136 -1.49787 D16 -1.47610 0.00007 0.00074 -0.00057 0.00016 -1.47594 D17 2.66845 -0.00002 0.00055 -0.00231 -0.00176 2.66668 D18 0.43444 0.00005 0.00055 -0.00176 -0.00121 0.43323 D19 -1.16067 0.00002 0.00087 -0.00259 -0.00172 -1.16239 D20 3.07176 -0.00001 0.00107 -0.00322 -0.00215 3.06961 D21 1.05674 -0.00004 0.00116 -0.00390 -0.00275 1.05399 D22 -0.30677 -0.00001 0.00804 0.00834 0.01638 -0.29039 D23 3.05026 -0.00004 0.00576 0.00349 0.00925 3.05951 D24 -2.44020 0.00000 0.00792 0.00756 0.01548 -2.42472 D25 0.91683 -0.00003 0.00564 0.00271 0.00835 0.92518 D26 1.91044 0.00007 0.00834 0.00837 0.01671 1.92715 D27 -1.01572 0.00004 0.00606 0.00352 0.00958 -1.00614 D28 1.07504 0.00015 0.00055 0.00883 0.00938 1.08442 D29 3.08860 0.00007 0.00050 0.00791 0.00841 3.09701 D30 -1.15777 0.00009 0.00034 0.00850 0.00884 -1.14893 D31 -0.67975 0.00001 -0.00147 -0.00012 -0.00159 -0.68134 D32 -2.80788 0.00001 -0.00147 -0.00017 -0.00164 -2.80952 D33 1.38647 0.00000 -0.00176 -0.00047 -0.00223 1.38424 D34 2.67846 -0.00001 -0.00376 -0.00499 -0.00875 2.66971 D35 0.55033 -0.00002 -0.00376 -0.00504 -0.00880 0.54153 D36 -1.53850 -0.00002 -0.00405 -0.00534 -0.00939 -1.54790 D37 -1.53893 0.00001 -0.00192 0.00512 0.00319 -1.53573 D38 -1.53137 -0.00003 0.00169 -0.00675 -0.00506 -1.53643 Item Value Threshold Converged? Maximum Force 0.000456 0.000450 NO RMS Force 0.000116 0.000300 YES Maximum Displacement 0.028712 0.001800 NO RMS Displacement 0.007465 0.001200 NO Predicted change in Energy=-4.377757D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.355219 -2.716069 -0.425753 2 6 0 1.191700 -2.039188 -0.250026 3 1 0 1.506568 -2.139546 0.787474 4 1 0 2.017196 -2.330119 -0.896723 5 6 0 0.774048 -0.611116 -0.538549 6 1 0 0.548870 -0.493850 -1.601188 7 6 0 -0.457399 -0.191516 0.279284 8 1 0 -0.349445 -0.554123 1.308525 9 6 0 -1.728831 -0.685986 -0.299713 10 1 0 -1.737498 -1.030674 -1.325633 11 6 0 -3.012204 -0.468903 0.406832 12 1 0 -2.899795 -0.592128 1.486318 13 1 0 -3.786602 -1.149511 0.055029 14 1 0 -3.377532 0.552926 0.247680 15 8 0 1.841069 0.317932 -0.378440 16 8 0 2.214970 0.376833 0.994166 17 1 0 1.611721 1.058824 1.319321 18 8 0 -0.464862 1.230048 0.515126 19 8 0 -0.540701 1.911233 -0.732799 20 1 0 0.395867 1.984439 -0.960837 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090298 0.000000 3 H 1.769153 1.088862 0.000000 4 H 1.770011 1.088256 1.770192 0.000000 5 C 2.149179 1.515608 2.151981 2.151436 0.000000 6 H 2.521390 2.151032 3.054702 2.454411 1.092546 7 C 2.744230 2.532507 2.812516 3.475664 1.536677 8 H 2.859769 2.647570 2.495966 3.690294 2.162675 9 C 2.912110 3.219181 3.709801 4.134285 2.515363 10 H 2.833692 3.279365 4.027255 3.996280 2.665219 11 C 4.133097 4.535424 4.832726 5.518899 3.905083 12 H 4.331542 4.674313 4.722173 5.733785 4.194945 13 H 4.454205 5.066368 5.434547 5.998645 4.630522 14 H 5.007322 5.276803 5.603143 6.222917 4.382780 15 O 3.378632 2.448302 2.740519 2.704037 1.423833 16 O 3.878258 2.903834 2.622350 3.307894 2.324116 17 H 4.344410 3.498134 3.243992 4.069422 2.634781 18 O 4.138795 3.744002 3.913422 4.563848 2.456625 19 O 4.723227 4.340519 4.786580 4.955681 2.851059 20 H 4.731041 4.162713 4.614922 4.609580 2.656737 6 7 8 9 10 6 H 0.000000 7 C 2.154103 0.000000 8 H 3.045822 1.096574 0.000000 9 C 2.630338 1.481984 2.122857 0.000000 10 H 2.364655 2.217791 3.015390 1.082310 0.000000 11 C 4.088278 2.572983 2.812579 1.481006 2.223037 12 H 4.629864 2.753674 2.556822 2.137726 3.074138 13 H 4.687139 3.471547 3.706722 2.138953 2.473697 14 H 4.464380 3.013697 3.394151 2.133719 2.769984 15 O 1.955474 2.444401 2.899083 3.709210 3.939804 16 O 3.204659 2.824116 2.746220 4.284539 4.794220 17 H 3.474164 2.631783 2.539269 4.101819 4.751742 18 O 2.911745 1.441013 1.956034 2.435727 3.181015 19 O 2.779512 2.335124 3.206487 2.888731 3.230881 20 H 2.564249 2.645892 3.485655 3.476004 3.711500 11 12 13 14 15 11 C 0.000000 12 H 1.092296 0.000000 13 H 1.089351 1.773609 0.000000 14 H 1.096780 1.753170 1.761460 0.000000 15 O 4.978958 5.175067 5.831978 5.261278 0.000000 16 O 5.327624 5.228950 6.263431 5.644850 1.423839 17 H 4.954520 4.807006 5.968004 5.128060 1.866524 18 O 3.063840 3.192560 4.111928 3.002278 2.635854 19 O 3.615541 4.093485 4.530420 3.294534 2.887387 20 H 4.416374 4.846510 5.324160 4.212872 2.281456 16 17 18 19 20 16 O 0.000000 17 H 0.966822 0.000000 18 O 2.852885 2.233437 0.000000 19 O 3.595902 3.093657 1.423756 0.000000 20 H 3.116981 2.744847 1.867733 0.966706 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 -0.449798 2.707085 -0.343149 2 6 0 -1.264773 1.998221 -0.194561 3 1 0 -1.585795 2.052181 0.844502 4 1 0 -2.097189 2.285195 -0.834117 5 6 0 -0.800890 0.595111 -0.530959 6 1 0 -0.568897 0.522290 -1.596104 7 6 0 0.440862 0.186535 0.276812 8 1 0 0.318302 0.509318 1.317612 9 6 0 1.697596 0.741119 -0.279366 10 1 0 1.698336 1.121568 -1.292605 11 6 0 2.985118 0.540376 0.424457 12 1 0 2.865594 0.622146 1.507110 13 1 0 3.738451 1.257144 0.099776 14 1 0 3.383349 -0.463132 0.231294 15 8 0 -1.838192 -0.372420 -0.407716 16 8 0 -2.214139 -0.491135 0.960454 17 1 0 -1.590410 -1.164554 1.264121 18 8 0 0.492984 -1.241449 0.462995 19 8 0 0.594270 -1.875829 -0.807588 20 1 0 -0.338796 -1.970755 -1.041890 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2249092 1.2287058 0.9444523 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 513.2331315936 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 513.2211264135 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.85D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-15-p408.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.000964 0.000346 -0.002624 Ang= -0.32 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.838351621 A.U. after 10 cycles NFock= 10 Conv=0.73D-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 -0.000016369 -0.000030500 -0.000002791 2 6 -0.000044774 -0.000044755 -0.000013003 3 1 0.000010629 -0.000001063 0.000040314 4 1 0.000018070 -0.000004974 -0.000011123 5 6 0.000118240 0.000256427 0.000020520 6 1 -0.000034778 -0.000017376 -0.000012763 7 6 -0.000115085 -0.000297089 -0.000111681 8 1 -0.000003808 0.000037636 -0.000003861 9 6 0.000021461 0.000068286 0.000085363 10 1 0.000006591 -0.000019573 -0.000013843 11 6 0.000001690 -0.000024200 -0.000014836 12 1 0.000003759 0.000001268 0.000016367 13 1 -0.000007157 -0.000005475 -0.000016936 14 1 -0.000013196 0.000027862 -0.000003316 15 8 -0.000033816 -0.000026484 0.000230305 16 8 0.000066620 -0.000083130 -0.000230802 17 1 0.000004363 0.000106982 0.000004801 18 8 -0.000145783 0.000222150 -0.000198322 19 8 0.000192263 -0.000192271 0.000270153 20 1 -0.000028920 0.000026278 -0.000034546 ------------------------------------------------------------------- Cartesian Forces: Max 0.000297089 RMS 0.000100901 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000340547 RMS 0.000069887 Search for a local minimum. Step number 12 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 4 5 6 7 8 9 10 11 12 DE= -1.86D-06 DEPred=-4.38D-06 R= 4.25D-01 Trust test= 4.25D-01 RLast= 4.05D-02 DXMaxT set to 4.24D-01 ITU= 0 1 0 1 1 1 1 0 0 -1 1 0 Eigenvalues --- 0.00055 0.00381 0.00434 0.00889 0.00929 Eigenvalues --- 0.01339 0.01350 0.02536 0.03767 0.04229 Eigenvalues --- 0.04560 0.04870 0.05684 0.05726 0.06304 Eigenvalues --- 0.07129 0.07318 0.07682 0.08571 0.15682 Eigenvalues --- 0.15763 0.15995 0.16000 0.16002 0.16035 Eigenvalues --- 0.16110 0.16146 0.18415 0.18633 0.19407 Eigenvalues --- 0.20990 0.21702 0.23399 0.25378 0.29068 Eigenvalues --- 0.30556 0.30630 0.33290 0.33411 0.33715 Eigenvalues --- 0.33925 0.33950 0.34035 0.34118 0.34267 Eigenvalues --- 0.34320 0.34953 0.36349 0.37509 0.37779 Eigenvalues --- 0.40053 0.46654 0.51698 0.53585 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-9.66051611D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.64284 0.46972 -0.07471 0.00380 -0.04164 Iteration 1 RMS(Cart)= 0.00210649 RMS(Int)= 0.00000342 Iteration 2 RMS(Cart)= 0.00000436 RMS(Int)= 0.00000101 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000101 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06036 0.00003 0.00009 -0.00007 0.00002 2.06039 R2 2.05765 0.00004 0.00010 -0.00004 0.00006 2.05771 R3 2.05651 0.00002 0.00011 -0.00010 0.00001 2.05652 R4 2.86408 0.00007 0.00007 0.00003 0.00010 2.86418 R5 2.06461 0.00002 0.00004 -0.00003 0.00001 2.06462 R6 2.90390 0.00002 0.00050 -0.00070 -0.00020 2.90370 R7 2.69065 0.00003 0.00021 -0.00034 -0.00014 2.69052 R8 2.07222 -0.00002 0.00001 -0.00005 -0.00004 2.07219 R9 2.80054 -0.00005 0.00041 -0.00056 -0.00015 2.80040 R10 2.72312 0.00006 -0.00051 0.00059 0.00008 2.72320 R11 2.04527 0.00002 0.00008 -0.00006 0.00002 2.04529 R12 2.79870 0.00000 0.00008 -0.00013 -0.00005 2.79864 R13 2.06414 0.00002 0.00010 -0.00009 0.00001 2.06415 R14 2.05857 0.00001 0.00012 -0.00014 -0.00002 2.05856 R15 2.07261 0.00003 0.00012 -0.00011 0.00002 2.07263 R16 2.69067 -0.00020 0.00000 -0.00050 -0.00050 2.69016 R17 1.82703 0.00007 0.00026 -0.00026 -0.00001 1.82702 R18 2.69051 -0.00030 -0.00002 -0.00059 -0.00062 2.68989 R19 1.82681 -0.00002 0.00026 -0.00035 -0.00010 1.82671 A1 1.89463 0.00000 0.00003 -0.00005 -0.00002 1.89462 A2 1.89675 -0.00001 0.00006 -0.00007 -0.00001 1.89674 A3 1.92076 0.00002 -0.00005 0.00012 0.00008 1.92084 A4 1.89888 0.00000 -0.00005 0.00005 0.00000 1.89888 A5 1.92615 -0.00001 -0.00004 0.00003 -0.00001 1.92614 A6 1.92602 -0.00001 0.00005 -0.00010 -0.00004 1.92598 A7 1.92100 0.00004 -0.00021 0.00011 -0.00010 1.92090 A8 1.95714 -0.00009 0.00014 -0.00030 -0.00016 1.95698 A9 1.96806 -0.00004 0.00013 -0.00005 0.00008 1.96814 A10 1.89987 -0.00004 -0.00029 -0.00018 -0.00047 1.89940 A11 1.76582 -0.00004 -0.00011 0.00016 0.00005 1.76588 A12 1.94178 0.00018 0.00029 0.00029 0.00058 1.94236 A13 1.90746 0.00006 0.00015 0.00010 0.00025 1.90772 A14 1.96978 0.00000 -0.00022 0.00023 0.00001 1.96978 A15 1.93973 -0.00007 -0.00003 -0.00037 -0.00040 1.93933 A16 1.91860 -0.00002 -0.00044 0.00065 0.00021 1.91881 A17 1.74478 -0.00001 0.00028 -0.00028 0.00000 1.74478 A18 1.96996 0.00004 0.00030 -0.00035 -0.00005 1.96992 A19 2.07541 -0.00003 0.00004 -0.00003 0.00001 2.07541 A20 2.10383 0.00005 -0.00025 0.00039 0.00013 2.10396 A21 2.08513 -0.00002 0.00003 -0.00001 0.00001 2.08514 A22 1.94525 0.00000 0.00000 -0.00003 -0.00002 1.94522 A23 1.95020 -0.00001 0.00004 -0.00011 -0.00007 1.95013 A24 1.93476 0.00001 0.00011 -0.00009 0.00003 1.93478 A25 1.89846 0.00001 -0.00004 0.00011 0.00006 1.89852 A26 1.85750 0.00000 -0.00003 0.00001 -0.00001 1.85748 A27 1.87385 0.00000 -0.00009 0.00012 0.00003 1.87388 A28 1.90942 0.00034 0.00040 0.00019 0.00059 1.91001 A29 1.76149 -0.00001 -0.00015 0.00037 0.00022 1.76171 A30 1.90584 -0.00007 0.00001 -0.00012 -0.00011 1.90572 A31 1.76337 0.00009 -0.00020 0.00084 0.00064 1.76401 D1 -1.14323 0.00001 -0.00042 0.00090 0.00048 -1.14274 D2 0.97443 -0.00007 -0.00084 0.00055 -0.00029 0.97414 D3 -3.10056 0.00006 -0.00023 0.00066 0.00043 -3.10013 D4 3.04930 0.00001 -0.00040 0.00086 0.00046 3.04976 D5 -1.11623 -0.00008 -0.00082 0.00051 -0.00031 -1.11654 D6 1.09196 0.00006 -0.00021 0.00062 0.00041 1.09237 D7 0.94999 0.00002 -0.00034 0.00083 0.00049 0.95048 D8 3.06764 -0.00007 -0.00076 0.00048 -0.00028 3.06736 D9 -1.00735 0.00007 -0.00015 0.00059 0.00044 -1.00691 D10 0.74639 0.00002 0.00047 0.00048 0.00095 0.74734 D11 -1.39417 0.00000 0.00107 -0.00059 0.00048 -1.39369 D12 2.65556 0.00000 0.00087 0.00001 0.00088 2.65644 D13 2.87614 -0.00002 0.00009 0.00030 0.00039 2.87654 D14 0.73558 -0.00003 0.00069 -0.00076 -0.00007 0.73551 D15 -1.49787 -0.00004 0.00049 -0.00016 0.00033 -1.49754 D16 -1.47594 0.00000 -0.00005 0.00055 0.00050 -1.47544 D17 2.66668 -0.00002 0.00056 -0.00052 0.00004 2.66672 D18 0.43323 -0.00002 0.00035 0.00008 0.00044 0.43367 D19 -1.16239 0.00004 0.00095 0.00180 0.00275 -1.15963 D20 3.06961 0.00003 0.00120 0.00159 0.00280 3.07241 D21 1.05399 0.00003 0.00147 0.00160 0.00307 1.05706 D22 -0.29039 0.00004 -0.00058 0.00218 0.00161 -0.28878 D23 3.05951 0.00004 0.00052 0.00028 0.00079 3.06031 D24 -2.42472 -0.00002 -0.00030 0.00142 0.00112 -2.42360 D25 0.92518 -0.00002 0.00079 -0.00049 0.00031 0.92549 D26 1.92715 -0.00001 -0.00055 0.00157 0.00102 1.92817 D27 -1.00614 -0.00002 0.00054 -0.00034 0.00020 -1.00593 D28 1.08442 -0.00011 -0.00312 -0.00066 -0.00378 1.08064 D29 3.09701 -0.00008 -0.00282 -0.00083 -0.00365 3.09337 D30 -1.14893 -0.00009 -0.00304 -0.00038 -0.00341 -1.15234 D31 -0.68134 0.00000 -0.00043 0.00036 -0.00007 -0.68141 D32 -2.80952 0.00000 -0.00040 0.00032 -0.00008 -2.80960 D33 1.38424 0.00000 -0.00039 0.00031 -0.00008 1.38416 D34 2.66971 -0.00001 0.00067 -0.00155 -0.00089 2.66882 D35 0.54153 -0.00001 0.00069 -0.00159 -0.00090 0.54064 D36 -1.54790 0.00000 0.00071 -0.00161 -0.00090 -1.54880 D37 -1.53573 -0.00014 -0.00162 -0.00325 -0.00487 -1.54061 D38 -1.53643 -0.00001 0.00342 -0.00140 0.00202 -1.53441 Item Value Threshold Converged? Maximum Force 0.000341 0.000450 YES RMS Force 0.000070 0.000300 YES Maximum Displacement 0.011650 0.001800 NO RMS Displacement 0.002107 0.001200 NO Predicted change in Energy=-1.566668D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.354892 -2.715267 -0.425981 2 6 0 1.191178 -2.038161 -0.250120 3 1 0 1.506168 -2.138747 0.787355 4 1 0 2.016713 -2.328643 -0.896979 5 6 0 0.773136 -0.610055 -0.538187 6 1 0 0.547411 -0.492741 -1.600710 7 6 0 -0.458528 -0.191394 0.279602 8 1 0 -0.350379 -0.553498 1.308978 9 6 0 -1.729550 -0.686643 -0.299432 10 1 0 -1.737641 -1.032655 -1.324921 11 6 0 -3.013270 -0.469708 0.406468 12 1 0 -2.901223 -0.592341 1.486063 13 1 0 -3.787199 -1.150823 0.054645 14 1 0 -3.378955 0.551901 0.246670 15 8 0 1.839954 0.319177 -0.378441 16 8 0 2.217461 0.375779 0.992998 17 1 0 1.617886 1.060007 1.320233 18 8 0 -0.466735 1.230310 0.514837 19 8 0 -0.538031 1.910688 -0.733424 20 1 0 0.399067 1.982317 -0.959561 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090309 0.000000 3 H 1.769179 1.088894 0.000000 4 H 1.770018 1.088262 1.770225 0.000000 5 C 2.149288 1.515661 2.152045 2.151455 0.000000 6 H 2.521245 2.151011 3.054734 2.454510 1.092551 7 C 2.743982 2.532327 2.812477 3.475484 1.536572 8 H 2.860199 2.647907 2.496372 3.690598 2.162754 9 C 2.911397 3.218646 3.709391 4.133728 2.515215 10 H 2.831603 3.277838 4.025847 3.994733 2.664873 11 C 4.132798 4.535254 4.832813 5.518635 3.904989 12 H 4.331860 4.674663 4.722781 5.734084 4.195094 13 H 4.453696 5.066013 5.434390 5.998186 4.630393 14 H 5.006842 5.276490 5.603245 6.222436 4.382466 15 O 3.378687 2.448350 2.740782 2.703900 1.423760 16 O 3.877787 2.902706 2.621272 3.305482 2.324321 17 H 4.347080 3.499532 3.244759 4.069157 2.637505 18 O 4.138574 3.743893 3.913714 4.563648 2.456234 19 O 4.721366 4.337874 4.784291 4.952312 2.848056 20 H 4.727997 4.158724 4.610917 4.604896 2.652899 6 7 8 9 10 6 H 0.000000 7 C 2.153670 0.000000 8 H 3.045653 1.096554 0.000000 9 C 2.629728 1.481907 2.122928 0.000000 10 H 2.364113 2.217734 3.015213 1.082320 0.000000 11 C 4.087510 2.572986 2.812922 1.480977 2.223026 12 H 4.629380 2.753737 2.557278 2.137686 3.073992 13 H 4.686375 3.471478 3.707004 2.138868 2.473429 14 H 4.463232 3.013714 3.394507 2.133720 2.770312 15 O 1.955459 2.444734 2.899398 3.709350 3.939856 16 O 3.204796 2.826930 2.749037 4.286958 4.795755 17 H 3.476902 2.638259 2.545111 4.108457 4.757692 18 O 2.910831 1.441057 1.956060 2.435661 3.181340 19 O 2.776120 2.334800 3.206062 2.890362 3.232987 20 H 2.561052 2.644998 3.484006 3.477086 3.713363 11 12 13 14 15 11 C 0.000000 12 H 1.092300 0.000000 13 H 1.089341 1.773644 0.000000 14 H 1.096789 1.753173 1.761478 0.000000 15 O 4.979177 5.175519 5.832094 5.261363 0.000000 16 O 5.330985 5.232713 6.266335 5.648708 1.423573 17 H 4.962116 4.814571 5.975318 5.136062 1.866450 18 O 3.063763 3.192502 4.111819 3.002196 2.636081 19 O 3.618349 4.095846 4.533321 3.298142 2.883355 20 H 4.418427 4.847871 5.326350 4.215986 2.275937 16 17 18 19 20 16 O 0.000000 17 H 0.966819 0.000000 18 O 2.857231 2.241274 0.000000 19 O 3.595721 3.096634 1.423430 0.000000 20 H 3.114483 2.744747 1.867880 0.966655 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 -0.446382 2.706748 -0.344099 2 6 0 -1.261978 1.998665 -0.195121 3 1 0 -1.583024 2.053563 0.843920 4 1 0 -2.094109 2.285960 -0.834913 5 6 0 -0.799364 0.594865 -0.530625 6 1 0 -0.566950 0.521391 -1.595639 7 6 0 0.442131 0.186045 0.277218 8 1 0 0.319812 0.508796 1.318035 9 6 0 1.699057 0.739743 -0.279203 10 1 0 1.699584 1.121151 -1.292092 11 6 0 2.986716 0.537902 0.423994 12 1 0 2.867712 0.619580 1.506716 13 1 0 3.740390 1.254175 0.099046 14 1 0 3.384117 -0.465881 0.230505 15 8 0 -1.837582 -0.371576 -0.407394 16 8 0 -2.217283 -0.487179 0.959729 17 1 0 -1.597939 -1.163648 1.265576 18 8 0 0.493340 -1.242036 0.463256 19 8 0 0.589266 -1.876268 -0.807453 20 1 0 -0.344504 -1.968684 -1.039733 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2259874 1.2281837 0.9442176 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 513.2286560657 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 513.2166514748 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.85D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-15-p408.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000150 0.000004 0.000601 Ang= 0.07 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.838353188 A.U. after 8 cycles NFock= 8 Conv=0.98D-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 -0.000011516 -0.000010015 -0.000002813 2 6 -0.000008110 -0.000031329 -0.000010555 3 1 0.000002668 -0.000004383 0.000015462 4 1 0.000020009 -0.000011832 -0.000006838 5 6 0.000049954 0.000071773 0.000018408 6 1 0.000011085 -0.000007745 -0.000008865 7 6 -0.000023853 -0.000136122 -0.000033905 8 1 -0.000003316 0.000020683 0.000009653 9 6 0.000016326 0.000024910 0.000038337 10 1 -0.000000405 -0.000010130 -0.000015402 11 6 0.000000378 -0.000010177 -0.000011154 12 1 -0.000001206 0.000000850 0.000017171 13 1 -0.000015099 -0.000007331 -0.000011348 14 1 -0.000011241 0.000021148 -0.000000396 15 8 0.000021609 -0.000049331 0.000036700 16 8 -0.000021141 -0.000014418 -0.000085051 17 1 -0.000020849 0.000032389 0.000011064 18 8 -0.000009469 0.000158020 -0.000063460 19 8 -0.000032126 -0.000048796 0.000092408 20 1 0.000036299 0.000011837 0.000010584 ------------------------------------------------------------------- Cartesian Forces: Max 0.000158020 RMS 0.000039123 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000127199 RMS 0.000027289 Search for a local minimum. Step number 13 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 4 5 6 7 8 9 10 11 12 13 DE= -1.57D-06 DEPred=-1.57D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.03D-02 DXNew= 7.1352D-01 3.0970D-02 Trust test= 1.00D+00 RLast= 1.03D-02 DXMaxT set to 4.24D-01 ITU= 1 0 1 0 1 1 1 1 0 0 -1 1 0 Eigenvalues --- 0.00062 0.00376 0.00431 0.00883 0.00924 Eigenvalues --- 0.01358 0.01679 0.02638 0.03775 0.04317 Eigenvalues --- 0.04547 0.04866 0.05685 0.05725 0.06145 Eigenvalues --- 0.07128 0.07318 0.07703 0.08553 0.15692 Eigenvalues --- 0.15833 0.15988 0.16002 0.16004 0.16037 Eigenvalues --- 0.16109 0.16199 0.18076 0.18834 0.19170 Eigenvalues --- 0.20991 0.21462 0.23410 0.26290 0.28973 Eigenvalues --- 0.30183 0.30960 0.33060 0.33315 0.33721 Eigenvalues --- 0.33930 0.33962 0.34036 0.34127 0.34273 Eigenvalues --- 0.34332 0.34965 0.35462 0.37787 0.38155 Eigenvalues --- 0.39291 0.47056 0.51721 0.54839 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-1.18900823D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.99294 0.02034 -0.04250 0.01827 0.01095 Iteration 1 RMS(Cart)= 0.00049586 RMS(Int)= 0.00000030 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06039 0.00001 0.00000 0.00003 0.00003 2.06041 R2 2.05771 0.00001 0.00001 0.00002 0.00003 2.05774 R3 2.05652 0.00002 0.00000 0.00004 0.00005 2.05657 R4 2.86418 0.00005 0.00000 0.00016 0.00017 2.86435 R5 2.06462 0.00001 0.00000 0.00000 0.00000 2.06463 R6 2.90370 0.00006 -0.00002 0.00018 0.00016 2.90386 R7 2.69052 -0.00004 -0.00003 -0.00008 -0.00011 2.69041 R8 2.07219 0.00000 -0.00001 0.00000 -0.00001 2.07217 R9 2.80040 0.00000 0.00001 -0.00011 -0.00009 2.80030 R10 2.72320 0.00013 -0.00001 0.00042 0.00041 2.72362 R11 2.04529 0.00002 0.00001 0.00002 0.00003 2.04532 R12 2.79864 0.00002 0.00000 0.00005 0.00005 2.79869 R13 2.06415 0.00002 0.00000 0.00003 0.00003 2.06418 R14 2.05856 0.00002 0.00001 0.00003 0.00003 2.05859 R15 2.07263 0.00002 0.00001 0.00003 0.00004 2.07267 R16 2.69016 -0.00008 -0.00006 -0.00015 -0.00021 2.68995 R17 1.82702 0.00004 0.00001 0.00002 0.00003 1.82705 R18 2.68989 -0.00011 -0.00006 -0.00026 -0.00032 2.68958 R19 1.82671 0.00003 0.00001 -0.00002 -0.00001 1.82670 A1 1.89462 0.00000 0.00000 -0.00002 -0.00002 1.89460 A2 1.89674 0.00000 0.00001 -0.00003 -0.00002 1.89672 A3 1.92084 0.00000 -0.00001 0.00003 0.00002 1.92086 A4 1.89888 -0.00001 0.00000 -0.00003 -0.00003 1.89886 A5 1.92614 0.00000 0.00001 -0.00001 0.00000 1.92614 A6 1.92598 0.00001 0.00000 0.00004 0.00004 1.92602 A7 1.92090 -0.00001 0.00001 -0.00023 -0.00021 1.92068 A8 1.95698 -0.00003 -0.00002 -0.00004 -0.00006 1.95691 A9 1.96814 0.00001 0.00001 0.00004 0.00005 1.96819 A10 1.89940 0.00002 0.00002 0.00000 0.00002 1.89942 A11 1.76588 -0.00002 0.00003 -0.00016 -0.00013 1.76575 A12 1.94236 0.00002 -0.00005 0.00037 0.00032 1.94268 A13 1.90772 0.00000 -0.00001 0.00003 0.00002 1.90774 A14 1.96978 -0.00001 -0.00001 0.00012 0.00011 1.96989 A15 1.93933 0.00004 -0.00002 0.00023 0.00021 1.93954 A16 1.91881 0.00001 0.00000 0.00004 0.00004 1.91885 A17 1.74478 -0.00003 0.00002 -0.00033 -0.00031 1.74447 A18 1.96992 -0.00001 0.00003 -0.00014 -0.00011 1.96981 A19 2.07541 -0.00002 -0.00003 -0.00004 -0.00007 2.07534 A20 2.10396 0.00003 0.00001 0.00020 0.00022 2.10417 A21 2.08514 -0.00002 -0.00003 -0.00004 -0.00006 2.08508 A22 1.94522 0.00000 0.00001 0.00001 0.00002 1.94524 A23 1.95013 0.00000 -0.00001 -0.00002 -0.00003 1.95010 A24 1.93478 0.00001 0.00001 0.00003 0.00004 1.93482 A25 1.89852 0.00000 0.00000 0.00002 0.00002 1.89854 A26 1.85748 0.00000 0.00002 -0.00004 -0.00002 1.85746 A27 1.87388 0.00000 -0.00002 0.00000 -0.00002 1.87386 A28 1.91001 0.00000 -0.00001 0.00006 0.00005 1.91006 A29 1.76171 0.00000 0.00001 0.00010 0.00012 1.76183 A30 1.90572 0.00006 0.00003 0.00005 0.00009 1.90581 A31 1.76401 -0.00002 0.00002 0.00004 0.00005 1.76406 D1 -1.14274 -0.00001 0.00001 0.00037 0.00038 -1.14237 D2 0.97414 0.00000 0.00004 0.00018 0.00021 0.97435 D3 -3.10013 0.00001 -0.00004 0.00067 0.00063 -3.09950 D4 3.04976 0.00000 0.00001 0.00037 0.00039 3.05015 D5 -1.11654 0.00000 0.00004 0.00018 0.00022 -1.11632 D6 1.09237 0.00001 -0.00004 0.00068 0.00064 1.09301 D7 0.95048 0.00000 0.00001 0.00038 0.00039 0.95087 D8 3.06736 0.00000 0.00003 0.00019 0.00023 3.06759 D9 -1.00691 0.00001 -0.00004 0.00069 0.00065 -1.00626 D10 0.74734 0.00001 -0.00005 0.00054 0.00049 0.74783 D11 -1.39369 0.00001 -0.00003 0.00039 0.00035 -1.39333 D12 2.65644 0.00000 -0.00004 0.00028 0.00024 2.65668 D13 2.87654 -0.00001 -0.00003 0.00022 0.00019 2.87673 D14 0.73551 -0.00001 -0.00001 0.00007 0.00006 0.73557 D15 -1.49754 -0.00001 -0.00002 -0.00004 -0.00006 -1.49760 D16 -1.47544 -0.00001 -0.00001 0.00022 0.00022 -1.47522 D17 2.66672 -0.00001 0.00001 0.00007 0.00008 2.66680 D18 0.43367 -0.00001 0.00000 -0.00003 -0.00003 0.43364 D19 -1.15963 -0.00003 -0.00014 -0.00100 -0.00114 -1.16077 D20 3.07241 -0.00002 -0.00018 -0.00066 -0.00084 3.07157 D21 1.05706 -0.00004 -0.00020 -0.00072 -0.00093 1.05614 D22 -0.28878 -0.00001 -0.00084 0.00102 0.00018 -0.28860 D23 3.06031 -0.00001 -0.00061 0.00034 -0.00027 3.06004 D24 -2.42360 -0.00001 -0.00082 0.00087 0.00005 -2.42354 D25 0.92549 -0.00001 -0.00059 0.00019 -0.00040 0.92509 D26 1.92817 0.00002 -0.00086 0.00132 0.00046 1.92863 D27 -1.00593 0.00002 -0.00063 0.00064 0.00002 -1.00592 D28 1.08064 -0.00001 0.00016 -0.00013 0.00003 1.08067 D29 3.09337 0.00000 0.00015 -0.00017 -0.00003 3.09334 D30 -1.15234 -0.00001 0.00017 -0.00037 -0.00020 -1.15254 D31 -0.68141 0.00000 0.00016 -0.00020 -0.00005 -0.68146 D32 -2.80960 0.00000 0.00015 -0.00022 -0.00006 -2.80966 D33 1.38416 0.00000 0.00019 -0.00022 -0.00004 1.38412 D34 2.66882 0.00000 0.00038 -0.00088 -0.00050 2.66832 D35 0.54064 0.00000 0.00038 -0.00090 -0.00051 0.54012 D36 -1.54880 0.00000 0.00041 -0.00090 -0.00049 -1.54929 D37 -1.54061 -0.00001 0.00002 0.00051 0.00053 -1.54008 D38 -1.53441 -0.00003 -0.00042 -0.00003 -0.00045 -1.53485 Item Value Threshold Converged? Maximum Force 0.000127 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.001647 0.001800 YES RMS Displacement 0.000496 0.001200 YES Predicted change in Energy=-1.504452D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0903 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0889 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0883 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5157 -DE/DX = 0.0001 ! ! R5 R(5,6) 1.0926 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5366 -DE/DX = 0.0001 ! ! R7 R(5,15) 1.4238 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0966 -DE/DX = 0.0 ! ! R9 R(7,9) 1.4819 -DE/DX = 0.0 ! ! R10 R(7,18) 1.4411 -DE/DX = 0.0001 ! ! R11 R(9,10) 1.0823 -DE/DX = 0.0 ! ! R12 R(9,11) 1.481 -DE/DX = 0.0 ! ! R13 R(11,12) 1.0923 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0893 -DE/DX = 0.0 ! ! R15 R(11,14) 1.0968 -DE/DX = 0.0 ! ! R16 R(15,16) 1.4236 -DE/DX = -0.0001 ! ! R17 R(16,17) 0.9668 -DE/DX = 0.0 ! ! R18 R(18,19) 1.4234 -DE/DX = -0.0001 ! ! R19 R(19,20) 0.9667 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.5535 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.6754 -DE/DX = 0.0 ! ! A3 A(1,2,5) 110.056 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.798 -DE/DX = 0.0 ! ! A5 A(3,2,5) 110.3596 -DE/DX = 0.0 ! ! A6 A(4,2,5) 110.3504 -DE/DX = 0.0 ! ! A7 A(2,5,6) 110.0594 -DE/DX = 0.0 ! ! A8 A(2,5,7) 112.1267 -DE/DX = 0.0 ! ! A9 A(2,5,15) 112.7659 -DE/DX = 0.0 ! ! A10 A(6,5,7) 108.8278 -DE/DX = 0.0 ! ! A11 A(6,5,15) 101.1772 -DE/DX = 0.0 ! ! A12 A(7,5,15) 111.2888 -DE/DX = 0.0 ! ! A13 A(5,7,8) 109.3042 -DE/DX = 0.0 ! ! A14 A(5,7,9) 112.8603 -DE/DX = 0.0 ! ! A15 A(5,7,18) 111.1154 -DE/DX = 0.0 ! ! A16 A(8,7,9) 109.9397 -DE/DX = 0.0 ! ! A17 A(8,7,18) 99.9687 -DE/DX = 0.0 ! ! A18 A(9,7,18) 112.8678 -DE/DX = 0.0 ! ! A19 A(7,9,10) 118.9124 -DE/DX = 0.0 ! ! A20 A(7,9,11) 120.5479 -DE/DX = 0.0 ! ! A21 A(10,9,11) 119.4698 -DE/DX = 0.0 ! ! A22 A(9,11,12) 111.4531 -DE/DX = 0.0 ! ! A23 A(9,11,13) 111.7341 -DE/DX = 0.0 ! ! A24 A(9,11,14) 110.8548 -DE/DX = 0.0 ! ! A25 A(12,11,13) 108.7774 -DE/DX = 0.0 ! ! A26 A(12,11,14) 106.426 -DE/DX = 0.0 ! ! A27 A(13,11,14) 107.3654 -DE/DX = 0.0 ! ! A28 A(5,15,16) 109.4353 -DE/DX = 0.0 ! ! A29 A(15,16,17) 100.9385 -DE/DX = 0.0 ! ! A30 A(7,18,19) 109.19 -DE/DX = 0.0001 ! ! A31 A(18,19,20) 101.0702 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) -65.4744 -DE/DX = 0.0 ! ! D2 D(1,2,5,7) 55.8141 -DE/DX = 0.0 ! ! D3 D(1,2,5,15) -177.6246 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) 174.7384 -DE/DX = 0.0 ! ! D5 D(3,2,5,7) -63.973 -DE/DX = 0.0 ! ! D6 D(3,2,5,15) 62.5882 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 54.4582 -DE/DX = 0.0 ! ! D8 D(4,2,5,7) 175.7468 -DE/DX = 0.0 ! ! D9 D(4,2,5,15) -57.6919 -DE/DX = 0.0 ! ! D10 D(2,5,7,8) 42.8192 -DE/DX = 0.0 ! ! D11 D(2,5,7,9) -79.8525 -DE/DX = 0.0 ! ! D12 D(2,5,7,18) 152.2029 -DE/DX = 0.0 ! ! D13 D(6,5,7,8) 164.8134 -DE/DX = 0.0 ! ! D14 D(6,5,7,9) 42.1417 -DE/DX = 0.0 ! ! D15 D(6,5,7,18) -85.8029 -DE/DX = 0.0 ! ! D16 D(15,5,7,8) -84.5363 -DE/DX = 0.0 ! ! D17 D(15,5,7,9) 152.792 -DE/DX = 0.0 ! ! D18 D(15,5,7,18) 24.8474 -DE/DX = 0.0 ! ! D19 D(2,5,15,16) -66.4422 -DE/DX = 0.0 ! ! D20 D(6,5,15,16) 176.036 -DE/DX = 0.0 ! ! D21 D(7,5,15,16) 60.5652 -DE/DX = 0.0 ! ! D22 D(5,7,9,10) -16.5458 -DE/DX = 0.0 ! ! D23 D(5,7,9,11) 175.3426 -DE/DX = 0.0 ! ! D24 D(8,7,9,10) -138.8618 -DE/DX = 0.0 ! ! D25 D(8,7,9,11) 53.0266 -DE/DX = 0.0 ! ! D26 D(18,7,9,10) 110.4758 -DE/DX = 0.0 ! ! D27 D(18,7,9,11) -57.6357 -DE/DX = 0.0 ! ! D28 D(5,7,18,19) 61.9161 -DE/DX = 0.0 ! ! D29 D(8,7,18,19) 177.2368 -DE/DX = 0.0 ! ! D30 D(9,7,18,19) -66.0244 -DE/DX = 0.0 ! ! D31 D(7,9,11,12) -39.0421 -DE/DX = 0.0 ! ! D32 D(7,9,11,13) -160.978 -DE/DX = 0.0 ! ! D33 D(7,9,11,14) 79.3064 -DE/DX = 0.0 ! ! D34 D(10,9,11,12) 152.9121 -DE/DX = 0.0 ! ! D35 D(10,9,11,13) 30.9761 -DE/DX = 0.0 ! ! D36 D(10,9,11,14) -88.7395 -DE/DX = 0.0 ! ! D37 D(5,15,16,17) -88.2703 -DE/DX = 0.0 ! ! D38 D(7,18,19,20) -87.9151 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.354892 -2.715267 -0.425981 2 6 0 1.191178 -2.038161 -0.250120 3 1 0 1.506168 -2.138747 0.787355 4 1 0 2.016713 -2.328643 -0.896979 5 6 0 0.773136 -0.610055 -0.538187 6 1 0 0.547411 -0.492741 -1.600710 7 6 0 -0.458528 -0.191394 0.279602 8 1 0 -0.350379 -0.553498 1.308978 9 6 0 -1.729550 -0.686643 -0.299432 10 1 0 -1.737641 -1.032655 -1.324921 11 6 0 -3.013270 -0.469708 0.406468 12 1 0 -2.901223 -0.592341 1.486063 13 1 0 -3.787199 -1.150823 0.054645 14 1 0 -3.378955 0.551901 0.246670 15 8 0 1.839954 0.319177 -0.378441 16 8 0 2.217461 0.375779 0.992998 17 1 0 1.617886 1.060007 1.320233 18 8 0 -0.466735 1.230310 0.514837 19 8 0 -0.538031 1.910688 -0.733424 20 1 0 0.399067 1.982317 -0.959561 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090309 0.000000 3 H 1.769179 1.088894 0.000000 4 H 1.770018 1.088262 1.770225 0.000000 5 C 2.149288 1.515661 2.152045 2.151455 0.000000 6 H 2.521245 2.151011 3.054734 2.454510 1.092551 7 C 2.743982 2.532327 2.812477 3.475484 1.536572 8 H 2.860199 2.647907 2.496372 3.690598 2.162754 9 C 2.911397 3.218646 3.709391 4.133728 2.515215 10 H 2.831603 3.277838 4.025847 3.994733 2.664873 11 C 4.132798 4.535254 4.832813 5.518635 3.904989 12 H 4.331860 4.674663 4.722781 5.734084 4.195094 13 H 4.453696 5.066013 5.434390 5.998186 4.630393 14 H 5.006842 5.276490 5.603245 6.222436 4.382466 15 O 3.378687 2.448350 2.740782 2.703900 1.423760 16 O 3.877787 2.902706 2.621272 3.305482 2.324321 17 H 4.347080 3.499532 3.244759 4.069157 2.637505 18 O 4.138574 3.743893 3.913714 4.563648 2.456234 19 O 4.721366 4.337874 4.784291 4.952312 2.848056 20 H 4.727997 4.158724 4.610917 4.604896 2.652899 6 7 8 9 10 6 H 0.000000 7 C 2.153670 0.000000 8 H 3.045653 1.096554 0.000000 9 C 2.629728 1.481907 2.122928 0.000000 10 H 2.364113 2.217734 3.015213 1.082320 0.000000 11 C 4.087510 2.572986 2.812922 1.480977 2.223026 12 H 4.629380 2.753737 2.557278 2.137686 3.073992 13 H 4.686375 3.471478 3.707004 2.138868 2.473429 14 H 4.463232 3.013714 3.394507 2.133720 2.770312 15 O 1.955459 2.444734 2.899398 3.709350 3.939856 16 O 3.204796 2.826930 2.749037 4.286958 4.795755 17 H 3.476902 2.638259 2.545111 4.108457 4.757692 18 O 2.910831 1.441057 1.956060 2.435661 3.181340 19 O 2.776120 2.334800 3.206062 2.890362 3.232987 20 H 2.561052 2.644998 3.484006 3.477086 3.713363 11 12 13 14 15 11 C 0.000000 12 H 1.092300 0.000000 13 H 1.089341 1.773644 0.000000 14 H 1.096789 1.753173 1.761478 0.000000 15 O 4.979177 5.175519 5.832094 5.261363 0.000000 16 O 5.330985 5.232713 6.266335 5.648708 1.423573 17 H 4.962116 4.814571 5.975318 5.136062 1.866450 18 O 3.063763 3.192502 4.111819 3.002196 2.636081 19 O 3.618349 4.095846 4.533321 3.298142 2.883355 20 H 4.418427 4.847871 5.326350 4.215986 2.275937 16 17 18 19 20 16 O 0.000000 17 H 0.966819 0.000000 18 O 2.857231 2.241274 0.000000 19 O 3.595721 3.096634 1.423430 0.000000 20 H 3.114483 2.744747 1.867880 0.966655 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 -0.446382 2.706748 -0.344099 2 6 0 -1.261978 1.998665 -0.195121 3 1 0 -1.583024 2.053563 0.843920 4 1 0 -2.094109 2.285960 -0.834913 5 6 0 -0.799364 0.594865 -0.530625 6 1 0 -0.566950 0.521391 -1.595639 7 6 0 0.442131 0.186045 0.277218 8 1 0 0.319812 0.508796 1.318035 9 6 0 1.699057 0.739743 -0.279203 10 1 0 1.699584 1.121151 -1.292092 11 6 0 2.986716 0.537902 0.423994 12 1 0 2.867712 0.619580 1.506716 13 1 0 3.740390 1.254175 0.099046 14 1 0 3.384117 -0.465881 0.230505 15 8 0 -1.837582 -0.371576 -0.407394 16 8 0 -2.217283 -0.487179 0.959729 17 1 0 -1.597939 -1.163648 1.265576 18 8 0 0.493340 -1.242036 0.463256 19 8 0 0.589266 -1.876268 -0.807453 20 1 0 -0.344504 -1.968684 -1.039733 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2259874 1.2281837 0.9442176 ********************************************************************** 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 -- -19.32348 -19.32269 -19.31179 -19.31139 -10.35429 Alpha occ. eigenvalues -- -10.35404 -10.31009 -10.28710 -10.28485 -1.25173 Alpha occ. eigenvalues -- -1.23482 -1.03039 -1.01729 -0.90172 -0.86050 Alpha occ. eigenvalues -- -0.79223 -0.72142 -0.69619 -0.63340 -0.60445 Alpha occ. eigenvalues -- -0.59766 -0.59069 -0.57647 -0.53848 -0.52113 Alpha occ. eigenvalues -- -0.50905 -0.49355 -0.49177 -0.48385 -0.47046 Alpha occ. eigenvalues -- -0.45770 -0.43463 -0.39586 -0.39074 -0.38306 Alpha occ. eigenvalues -- -0.36015 -0.29502 Alpha virt. eigenvalues -- 0.02803 0.03367 0.03766 0.04021 0.05201 Alpha virt. eigenvalues -- 0.05475 0.05782 0.06075 0.06310 0.07818 Alpha virt. eigenvalues -- 0.08120 0.09266 0.10106 0.10448 0.11112 Alpha virt. eigenvalues -- 0.11259 0.11583 0.11947 0.12281 0.12399 Alpha virt. eigenvalues -- 0.13318 0.14095 0.14410 0.14699 0.14930 Alpha virt. eigenvalues -- 0.15477 0.15846 0.16132 0.16784 0.17679 Alpha virt. eigenvalues -- 0.18408 0.19337 0.19672 0.20005 0.20440 Alpha virt. eigenvalues -- 0.21132 0.21578 0.21982 0.22517 0.23275 Alpha virt. eigenvalues -- 0.23604 0.23931 0.24368 0.25102 0.25538 Alpha virt. eigenvalues -- 0.25921 0.26481 0.26682 0.27083 0.27854 Alpha virt. eigenvalues -- 0.27914 0.28716 0.29739 0.29974 0.30476 Alpha virt. eigenvalues -- 0.30831 0.31809 0.31845 0.31982 0.32613 Alpha virt. eigenvalues -- 0.33560 0.34055 0.34344 0.34910 0.35562 Alpha virt. eigenvalues -- 0.35790 0.36048 0.37084 0.37445 0.37733 Alpha virt. eigenvalues -- 0.38479 0.39123 0.39180 0.40094 0.40473 Alpha virt. eigenvalues -- 0.41055 0.41632 0.42093 0.42511 0.42691 Alpha virt. eigenvalues -- 0.43601 0.43887 0.44330 0.44584 0.44993 Alpha virt. eigenvalues -- 0.45129 0.45806 0.46180 0.46880 0.47075 Alpha virt. eigenvalues -- 0.47664 0.48114 0.48514 0.48653 0.50439 Alpha virt. eigenvalues -- 0.50737 0.50853 0.51290 0.51664 0.52060 Alpha virt. eigenvalues -- 0.52454 0.53364 0.53660 0.54799 0.55267 Alpha virt. eigenvalues -- 0.55809 0.56255 0.56457 0.57283 0.57722 Alpha virt. eigenvalues -- 0.58273 0.58927 0.59461 0.60582 0.60799 Alpha virt. eigenvalues -- 0.60879 0.62201 0.63259 0.63955 0.64385 Alpha virt. eigenvalues -- 0.65483 0.66112 0.66720 0.68213 0.68792 Alpha virt. eigenvalues -- 0.69470 0.69905 0.70828 0.70952 0.73052 Alpha virt. eigenvalues -- 0.73703 0.74494 0.74856 0.75635 0.75943 Alpha virt. eigenvalues -- 0.77068 0.77655 0.78452 0.78569 0.78875 Alpha virt. eigenvalues -- 0.79855 0.80062 0.81609 0.82451 0.83450 Alpha virt. eigenvalues -- 0.83831 0.84398 0.84740 0.85468 0.86046 Alpha virt. eigenvalues -- 0.87026 0.87358 0.87720 0.88201 0.89181 Alpha virt. eigenvalues -- 0.89486 0.90333 0.90532 0.91482 0.91990 Alpha virt. eigenvalues -- 0.93148 0.93583 0.94604 0.94982 0.96410 Alpha virt. eigenvalues -- 0.96903 0.97946 0.98083 0.98663 0.98987 Alpha virt. eigenvalues -- 0.99942 1.00115 1.00833 1.01717 1.02211 Alpha virt. eigenvalues -- 1.02754 1.03361 1.03523 1.04449 1.05015 Alpha virt. eigenvalues -- 1.05179 1.05872 1.06770 1.07081 1.07443 Alpha virt. eigenvalues -- 1.08651 1.09133 1.09236 1.10278 1.10944 Alpha virt. eigenvalues -- 1.11739 1.12518 1.12953 1.13185 1.14453 Alpha virt. eigenvalues -- 1.15846 1.16502 1.16919 1.17015 1.17947 Alpha virt. eigenvalues -- 1.18506 1.19096 1.19682 1.21215 1.22260 Alpha virt. eigenvalues -- 1.22423 1.23273 1.24028 1.24485 1.24878 Alpha virt. eigenvalues -- 1.26230 1.27265 1.28278 1.28650 1.29824 Alpha virt. eigenvalues -- 1.30546 1.30999 1.31363 1.32549 1.33141 Alpha virt. eigenvalues -- 1.33925 1.35213 1.36263 1.36520 1.36775 Alpha virt. eigenvalues -- 1.37960 1.38584 1.39316 1.40098 1.40840 Alpha virt. eigenvalues -- 1.42087 1.42198 1.43483 1.44239 1.45068 Alpha virt. eigenvalues -- 1.45702 1.46126 1.47006 1.48711 1.49686 Alpha virt. eigenvalues -- 1.50010 1.50199 1.51782 1.51887 1.53493 Alpha virt. eigenvalues -- 1.53646 1.54460 1.55475 1.55732 1.57299 Alpha virt. eigenvalues -- 1.57619 1.58307 1.58614 1.59343 1.60313 Alpha virt. eigenvalues -- 1.61195 1.61788 1.62364 1.63779 1.63987 Alpha virt. eigenvalues -- 1.64652 1.65526 1.66603 1.67205 1.68218 Alpha virt. eigenvalues -- 1.69205 1.69853 1.71092 1.71659 1.71827 Alpha virt. eigenvalues -- 1.72096 1.73194 1.73616 1.75174 1.75814 Alpha virt. eigenvalues -- 1.76710 1.77461 1.77943 1.78604 1.79366 Alpha virt. eigenvalues -- 1.79782 1.81759 1.82728 1.84071 1.84457 Alpha virt. eigenvalues -- 1.85498 1.85714 1.86427 1.87465 1.88516 Alpha virt. eigenvalues -- 1.89855 1.91180 1.92766 1.93844 1.94930 Alpha virt. eigenvalues -- 1.95690 1.97028 1.97847 1.98290 1.99749 Alpha virt. eigenvalues -- 2.00254 2.01695 2.03253 2.03817 2.05444 Alpha virt. eigenvalues -- 2.06381 2.07881 2.08598 2.09587 2.10549 Alpha virt. eigenvalues -- 2.11770 2.12057 2.12883 2.13933 2.14771 Alpha virt. eigenvalues -- 2.15297 2.15960 2.16513 2.18073 2.19435 Alpha virt. eigenvalues -- 2.19873 2.21928 2.23524 2.24890 2.25219 Alpha virt. eigenvalues -- 2.25845 2.26636 2.27375 2.28724 2.30876 Alpha virt. eigenvalues -- 2.31972 2.32959 2.36201 2.36612 2.37801 Alpha virt. eigenvalues -- 2.39247 2.39479 2.40111 2.42068 2.43765 Alpha virt. eigenvalues -- 2.47148 2.47523 2.49281 2.50407 2.51082 Alpha virt. eigenvalues -- 2.53068 2.54025 2.56596 2.58213 2.61308 Alpha virt. eigenvalues -- 2.62119 2.64440 2.65001 2.66993 2.68800 Alpha virt. eigenvalues -- 2.70516 2.73782 2.74135 2.75912 2.76363 Alpha virt. eigenvalues -- 2.77466 2.81379 2.81719 2.82383 2.84675 Alpha virt. eigenvalues -- 2.87084 2.88975 2.90263 2.93631 2.95068 Alpha virt. eigenvalues -- 2.95170 2.97132 3.00399 3.01230 3.01796 Alpha virt. eigenvalues -- 3.04259 3.05980 3.06798 3.09850 3.12329 Alpha virt. eigenvalues -- 3.12690 3.14878 3.16119 3.16780 3.18181 Alpha virt. eigenvalues -- 3.18947 3.20521 3.22348 3.23292 3.24484 Alpha virt. eigenvalues -- 3.25172 3.27808 3.30189 3.31896 3.32509 Alpha virt. eigenvalues -- 3.34357 3.36470 3.37759 3.38590 3.39823 Alpha virt. eigenvalues -- 3.41514 3.42824 3.44419 3.44962 3.46940 Alpha virt. eigenvalues -- 3.47867 3.47975 3.49966 3.50865 3.53888 Alpha virt. eigenvalues -- 3.54489 3.55405 3.56416 3.58237 3.59144 Alpha virt. eigenvalues -- 3.60274 3.62730 3.64800 3.65503 3.66560 Alpha virt. eigenvalues -- 3.67980 3.68164 3.69327 3.70658 3.72476 Alpha virt. eigenvalues -- 3.75283 3.75878 3.76232 3.77313 3.79674 Alpha virt. eigenvalues -- 3.80660 3.81322 3.81547 3.82871 3.83642 Alpha virt. eigenvalues -- 3.85681 3.87798 3.88178 3.89487 3.90826 Alpha virt. eigenvalues -- 3.92017 3.93698 3.95323 3.97294 3.99269 Alpha virt. eigenvalues -- 4.00075 4.00862 4.03591 4.04538 4.05942 Alpha virt. eigenvalues -- 4.06540 4.08673 4.09050 4.10427 4.10923 Alpha virt. eigenvalues -- 4.12242 4.12714 4.14407 4.16632 4.17382 Alpha virt. eigenvalues -- 4.18771 4.19888 4.23111 4.25280 4.25779 Alpha virt. eigenvalues -- 4.26893 4.27567 4.29552 4.31377 4.32041 Alpha virt. eigenvalues -- 4.34886 4.36447 4.37360 4.38572 4.41651 Alpha virt. eigenvalues -- 4.43516 4.44510 4.45603 4.47213 4.48517 Alpha virt. eigenvalues -- 4.49127 4.49860 4.50549 4.52305 4.52796 Alpha virt. eigenvalues -- 4.56085 4.57198 4.59302 4.60587 4.61308 Alpha virt. eigenvalues -- 4.62223 4.63830 4.63866 4.65625 4.66802 Alpha virt. eigenvalues -- 4.67082 4.71549 4.72263 4.75038 4.76376 Alpha virt. eigenvalues -- 4.77928 4.78902 4.80264 4.81476 4.83786 Alpha virt. eigenvalues -- 4.84762 4.88045 4.88703 4.92569 4.93922 Alpha virt. eigenvalues -- 4.94194 4.96945 4.98467 5.00088 5.01793 Alpha virt. eigenvalues -- 5.03660 5.05934 5.06652 5.08338 5.09542 Alpha virt. eigenvalues -- 5.11128 5.11928 5.13212 5.14654 5.16716 Alpha virt. eigenvalues -- 5.17745 5.18858 5.19892 5.20507 5.22883 Alpha virt. eigenvalues -- 5.25935 5.26597 5.26795 5.30381 5.31003 Alpha virt. eigenvalues -- 5.33430 5.37830 5.38350 5.40349 5.42086 Alpha virt. eigenvalues -- 5.44566 5.46842 5.50031 5.51982 5.53361 Alpha virt. eigenvalues -- 5.57932 5.59523 5.64928 5.66818 5.69686 Alpha virt. eigenvalues -- 5.74029 5.74314 5.78199 5.83217 5.84691 Alpha virt. eigenvalues -- 5.88585 5.92221 5.93506 5.96639 5.97819 Alpha virt. eigenvalues -- 6.00473 6.01845 6.07651 6.12950 6.16034 Alpha virt. eigenvalues -- 6.19959 6.29131 6.30631 6.34680 6.37350 Alpha virt. eigenvalues -- 6.41006 6.42963 6.44786 6.50127 6.50442 Alpha virt. eigenvalues -- 6.52826 6.54320 6.54926 6.56615 6.57317 Alpha virt. eigenvalues -- 6.61274 6.61772 6.68535 6.71700 6.73301 Alpha virt. eigenvalues -- 6.76882 6.78985 6.81131 6.85553 6.89635 Alpha virt. eigenvalues -- 6.91929 6.94677 6.95560 6.98057 6.99194 Alpha virt. eigenvalues -- 7.01611 7.02972 7.03902 7.04362 7.06145 Alpha virt. eigenvalues -- 7.08708 7.10963 7.13033 7.16118 7.18675 Alpha virt. eigenvalues -- 7.30304 7.31496 7.40313 7.44498 7.46833 Alpha virt. eigenvalues -- 7.48720 7.65209 7.67322 7.73484 7.74202 Alpha virt. eigenvalues -- 7.80573 7.85612 8.21047 8.25820 8.36224 Alpha virt. eigenvalues -- 8.38189 15.30957 15.38700 15.53502 15.72980 Alpha virt. eigenvalues -- 16.52742 17.26538 17.80884 18.65444 19.72001 Beta occ. eigenvalues -- -19.32271 -19.32185 -19.31176 -19.31136 -10.35492 Beta occ. eigenvalues -- -10.35419 -10.29911 -10.28778 -10.28475 -1.25073 Beta occ. eigenvalues -- -1.23355 -1.02913 -1.01545 -0.88825 -0.85340 Beta occ. eigenvalues -- -0.78985 -0.71609 -0.68437 -0.63018 -0.60169 Beta occ. eigenvalues -- -0.59246 -0.58826 -0.57107 -0.53558 -0.51820 Beta occ. eigenvalues -- -0.49776 -0.49120 -0.48666 -0.48079 -0.46793 Beta occ. eigenvalues -- -0.45402 -0.43323 -0.39468 -0.38964 -0.38088 Beta occ. eigenvalues -- -0.35824 Beta virt. eigenvalues -- -0.00482 0.03001 0.03547 0.03894 0.04216 Beta virt. eigenvalues -- 0.05414 0.05670 0.05949 0.06301 0.06472 Beta virt. eigenvalues -- 0.07991 0.08283 0.09353 0.10244 0.10602 Beta virt. eigenvalues -- 0.11174 0.11449 0.11728 0.12054 0.12390 Beta virt. eigenvalues -- 0.12711 0.13590 0.14216 0.14467 0.14818 Beta virt. eigenvalues -- 0.15061 0.15614 0.15970 0.16405 0.17039 Beta virt. eigenvalues -- 0.17850 0.18465 0.19444 0.19756 0.20126 Beta virt. eigenvalues -- 0.20500 0.21238 0.21889 0.22293 0.22665 Beta virt. eigenvalues -- 0.23501 0.23744 0.24171 0.24503 0.25200 Beta virt. eigenvalues -- 0.25631 0.26087 0.26601 0.26805 0.27276 Beta virt. eigenvalues -- 0.28002 0.28107 0.28809 0.29970 0.30122 Beta virt. eigenvalues -- 0.30654 0.30920 0.31795 0.32079 0.32282 Beta virt. eigenvalues -- 0.32771 0.33631 0.34124 0.34613 0.34962 Beta virt. eigenvalues -- 0.35727 0.36008 0.36387 0.37234 0.37629 Beta virt. eigenvalues -- 0.37871 0.38499 0.39212 0.39335 0.40211 Beta virt. eigenvalues -- 0.40719 0.41092 0.41700 0.42527 0.42687 Beta virt. eigenvalues -- 0.42931 0.43755 0.43963 0.44421 0.44730 Beta virt. eigenvalues -- 0.45133 0.45255 0.45868 0.46287 0.47015 Beta virt. eigenvalues -- 0.47190 0.47849 0.48247 0.48618 0.48754 Beta virt. eigenvalues -- 0.50489 0.50811 0.50851 0.51373 0.51926 Beta virt. eigenvalues -- 0.52110 0.52500 0.53459 0.53752 0.54872 Beta virt. eigenvalues -- 0.55391 0.55904 0.56336 0.56570 0.57338 Beta virt. eigenvalues -- 0.57874 0.58454 0.59038 0.59546 0.60701 Beta virt. eigenvalues -- 0.60804 0.60911 0.62184 0.63277 0.63988 Beta virt. eigenvalues -- 0.64466 0.65469 0.66239 0.66788 0.68267 Beta virt. eigenvalues -- 0.68953 0.69628 0.70034 0.70841 0.71026 Beta virt. eigenvalues -- 0.73053 0.73750 0.74536 0.74827 0.75953 Beta virt. eigenvalues -- 0.76068 0.77194 0.77718 0.78490 0.78584 Beta virt. eigenvalues -- 0.78976 0.79913 0.80065 0.81607 0.82545 Beta virt. eigenvalues -- 0.83563 0.83733 0.84449 0.84901 0.85585 Beta virt. eigenvalues -- 0.86076 0.87097 0.87488 0.87740 0.88185 Beta virt. eigenvalues -- 0.89262 0.89537 0.90376 0.90547 0.91639 Beta virt. eigenvalues -- 0.92002 0.93157 0.93705 0.94696 0.95072 Beta virt. eigenvalues -- 0.96486 0.96952 0.97974 0.98230 0.98839 Beta virt. eigenvalues -- 0.99073 0.99996 1.00162 1.00917 1.01771 Beta virt. eigenvalues -- 1.02291 1.02710 1.03541 1.03571 1.04474 Beta virt. eigenvalues -- 1.04964 1.05244 1.05936 1.06817 1.07152 Beta virt. eigenvalues -- 1.07532 1.08595 1.09214 1.09334 1.10322 Beta virt. eigenvalues -- 1.10991 1.11771 1.12604 1.13024 1.13303 Beta virt. eigenvalues -- 1.14487 1.15847 1.16533 1.16954 1.17043 Beta virt. eigenvalues -- 1.17904 1.18647 1.19125 1.19715 1.21284 Beta virt. eigenvalues -- 1.22349 1.22589 1.23417 1.23995 1.24472 Beta virt. eigenvalues -- 1.24895 1.26351 1.27265 1.28302 1.28742 Beta virt. eigenvalues -- 1.29845 1.30547 1.31012 1.31395 1.32590 Beta virt. eigenvalues -- 1.33277 1.34001 1.35174 1.36298 1.36583 Beta virt. eigenvalues -- 1.36740 1.37942 1.38718 1.39352 1.40115 Beta virt. eigenvalues -- 1.40901 1.42141 1.42371 1.43594 1.44272 Beta virt. eigenvalues -- 1.45104 1.45737 1.46192 1.47039 1.48817 Beta virt. eigenvalues -- 1.49794 1.50175 1.50360 1.51828 1.51970 Beta virt. eigenvalues -- 1.53615 1.53788 1.54512 1.55627 1.55824 Beta virt. eigenvalues -- 1.57342 1.57721 1.58413 1.58714 1.59649 Beta virt. eigenvalues -- 1.60347 1.61270 1.61820 1.62428 1.63919 Beta virt. eigenvalues -- 1.64101 1.64881 1.65686 1.66601 1.67248 Beta virt. eigenvalues -- 1.68332 1.69325 1.70131 1.71368 1.71846 Beta virt. eigenvalues -- 1.71857 1.72153 1.73198 1.73902 1.75262 Beta virt. eigenvalues -- 1.75883 1.76734 1.77651 1.77954 1.78827 Beta virt. eigenvalues -- 1.79469 1.80317 1.81883 1.82805 1.84147 Beta virt. eigenvalues -- 1.84682 1.85643 1.85958 1.86625 1.87564 Beta virt. eigenvalues -- 1.88563 1.90062 1.91531 1.92912 1.93983 Beta virt. eigenvalues -- 1.95109 1.95802 1.97181 1.98071 1.98520 Beta virt. eigenvalues -- 1.99865 2.00583 2.01697 2.03419 2.04074 Beta virt. eigenvalues -- 2.05618 2.06506 2.08086 2.08685 2.09790 Beta virt. eigenvalues -- 2.10669 2.11913 2.12249 2.12931 2.14094 Beta virt. eigenvalues -- 2.14896 2.15449 2.16032 2.16622 2.18261 Beta virt. eigenvalues -- 2.19573 2.19945 2.22082 2.23843 2.25058 Beta virt. eigenvalues -- 2.25336 2.26141 2.26875 2.27467 2.29016 Beta virt. eigenvalues -- 2.30976 2.32185 2.33081 2.36310 2.36713 Beta virt. eigenvalues -- 2.37899 2.39447 2.39886 2.40159 2.42224 Beta virt. eigenvalues -- 2.43860 2.47554 2.47685 2.49350 2.50542 Beta virt. eigenvalues -- 2.51187 2.53261 2.54078 2.56643 2.58249 Beta virt. eigenvalues -- 2.61533 2.62329 2.64611 2.65135 2.67115 Beta virt. eigenvalues -- 2.68913 2.70588 2.73943 2.74173 2.75958 Beta virt. eigenvalues -- 2.76406 2.77641 2.81513 2.81877 2.82789 Beta virt. eigenvalues -- 2.84977 2.87208 2.89325 2.90418 2.94022 Beta virt. eigenvalues -- 2.95171 2.95357 2.97273 3.00608 3.01481 Beta virt. eigenvalues -- 3.01899 3.04759 3.06086 3.07401 3.10113 Beta virt. eigenvalues -- 3.12478 3.13225 3.15041 3.16493 3.17011 Beta virt. eigenvalues -- 3.18616 3.19288 3.20710 3.22943 3.23717 Beta virt. eigenvalues -- 3.24889 3.26329 3.28092 3.30502 3.32333 Beta virt. eigenvalues -- 3.33301 3.34983 3.37101 3.38073 3.38918 Beta virt. eigenvalues -- 3.40158 3.41926 3.43174 3.44975 3.45260 Beta virt. eigenvalues -- 3.47188 3.48021 3.48485 3.50413 3.51172 Beta virt. eigenvalues -- 3.54669 3.54912 3.55685 3.56884 3.59365 Beta virt. eigenvalues -- 3.59542 3.60727 3.63108 3.65250 3.65932 Beta virt. eigenvalues -- 3.66873 3.68548 3.68938 3.69608 3.71186 Beta virt. eigenvalues -- 3.72836 3.75476 3.76366 3.76916 3.78397 Beta virt. eigenvalues -- 3.80228 3.80902 3.81834 3.81868 3.83350 Beta virt. eigenvalues -- 3.83957 3.86431 3.88439 3.88755 3.89712 Beta virt. eigenvalues -- 3.91678 3.92665 3.94242 3.95698 3.97925 Beta virt. eigenvalues -- 3.99751 4.00260 4.01338 4.03835 4.04853 Beta virt. eigenvalues -- 4.06309 4.06804 4.08783 4.09353 4.10662 Beta virt. eigenvalues -- 4.11275 4.12505 4.13104 4.14640 4.16957 Beta virt. eigenvalues -- 4.17864 4.19149 4.20302 4.23599 4.25542 Beta virt. eigenvalues -- 4.26089 4.27155 4.27856 4.29966 4.31846 Beta virt. eigenvalues -- 4.32268 4.35360 4.36526 4.37757 4.38686 Beta virt. eigenvalues -- 4.41985 4.44031 4.44746 4.45773 4.47434 Beta virt. eigenvalues -- 4.48735 4.49395 4.50390 4.50769 4.52725 Beta virt. eigenvalues -- 4.53007 4.56385 4.57431 4.59581 4.60651 Beta virt. eigenvalues -- 4.61520 4.62384 4.64064 4.64113 4.66098 Beta virt. eigenvalues -- 4.66949 4.67652 4.71786 4.72567 4.75267 Beta virt. eigenvalues -- 4.76502 4.78111 4.79157 4.80346 4.81716 Beta virt. eigenvalues -- 4.84029 4.85002 4.88342 4.88984 4.92893 Beta virt. eigenvalues -- 4.94048 4.94461 4.97273 4.98680 5.00552 Beta virt. eigenvalues -- 5.01998 5.04062 5.06140 5.06888 5.08461 Beta virt. eigenvalues -- 5.09968 5.11323 5.12374 5.13378 5.14866 Beta virt. eigenvalues -- 5.16777 5.18016 5.19243 5.20054 5.20779 Beta virt. eigenvalues -- 5.23000 5.26087 5.26780 5.27032 5.30583 Beta virt. eigenvalues -- 5.31250 5.33659 5.37933 5.38491 5.40613 Beta virt. eigenvalues -- 5.42272 5.44813 5.47042 5.50369 5.52180 Beta virt. eigenvalues -- 5.53739 5.58076 5.59660 5.65079 5.66862 Beta virt. eigenvalues -- 5.69823 5.74119 5.74561 5.78680 5.83568 Beta virt. eigenvalues -- 5.85061 5.88662 5.92465 5.93557 5.96815 Beta virt. eigenvalues -- 5.98100 6.00848 6.02133 6.07773 6.12996 Beta virt. eigenvalues -- 6.16162 6.20037 6.29174 6.30685 6.34726 Beta virt. eigenvalues -- 6.37856 6.41043 6.43021 6.44858 6.50364 Beta virt. eigenvalues -- 6.50486 6.52883 6.54390 6.55014 6.56710 Beta virt. eigenvalues -- 6.57354 6.61351 6.61793 6.68597 6.71843 Beta virt. eigenvalues -- 6.73375 6.76994 6.79126 6.81163 6.85686 Beta virt. eigenvalues -- 6.89701 6.91981 6.94699 6.95585 6.98133 Beta virt. eigenvalues -- 6.99324 7.01726 7.03042 7.03942 7.04464 Beta virt. eigenvalues -- 7.06231 7.08725 7.11048 7.13098 7.16176 Beta virt. eigenvalues -- 7.18757 7.30414 7.31534 7.40496 7.44628 Beta virt. eigenvalues -- 7.46993 7.48876 7.65283 7.67374 7.73545 Beta virt. eigenvalues -- 7.74248 7.80804 7.85730 8.21098 8.25868 Beta virt. eigenvalues -- 8.36327 8.38223 15.31048 15.38777 15.53566 Beta virt. eigenvalues -- 15.73161 16.54170 17.26536 17.80893 18.65511 Beta virt. eigenvalues -- 19.72359 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.352278 0.364345 0.001085 -0.007964 -0.010705 -0.005025 2 C 0.364345 6.287916 0.398185 0.471441 -0.228767 -0.138068 3 H 0.001085 0.398185 0.365878 -0.001782 -0.017379 0.000103 4 H -0.007964 0.471441 -0.001782 0.376867 -0.033334 -0.018585 5 C -0.010705 -0.228767 -0.017379 -0.033334 6.105776 0.213035 6 H -0.005025 -0.138068 0.000103 -0.018585 0.213035 0.595963 7 C -0.042511 0.095400 -0.016969 0.014086 -0.156509 -0.129851 8 H 0.003100 -0.031824 -0.004657 0.001020 0.010369 0.009932 9 C 0.014619 0.005482 0.004944 -0.007589 -0.110411 0.019393 10 H 0.004927 -0.004638 0.002413 -0.000683 0.005166 0.000278 11 C -0.000090 0.001898 -0.002188 -0.000215 -0.032576 0.010012 12 H -0.000077 0.001745 0.000128 -0.000120 -0.002452 0.001662 13 H -0.000020 -0.001240 -0.000172 -0.000111 -0.000407 -0.000014 14 H -0.000320 -0.001403 -0.000107 -0.000060 0.005789 0.001447 15 O -0.002039 0.018784 0.003205 -0.004202 -0.281649 0.001338 16 O 0.002996 0.009658 0.004820 -0.001827 -0.156060 0.013568 17 H -0.000906 -0.005193 -0.001383 0.000273 0.044416 0.002999 18 O 0.003472 0.003591 0.001841 -0.002763 0.000928 0.019597 19 O 0.000214 0.000073 0.000332 0.000912 0.004681 0.003168 20 H -0.000160 -0.003943 -0.001236 0.000575 0.027939 -0.009672 7 8 9 10 11 12 1 H -0.042511 0.003100 0.014619 0.004927 -0.000090 -0.000077 2 C 0.095400 -0.031824 0.005482 -0.004638 0.001898 0.001745 3 H -0.016969 -0.004657 0.004944 0.002413 -0.002188 0.000128 4 H 0.014086 0.001020 -0.007589 -0.000683 -0.000215 -0.000120 5 C -0.156509 0.010369 -0.110411 0.005166 -0.032576 -0.002452 6 H -0.129851 0.009932 0.019393 0.000278 0.010012 0.001662 7 C 6.175115 0.120498 -0.552747 -0.016302 -0.019345 0.002857 8 H 0.120498 0.784101 -0.351690 0.033584 -0.038287 -0.025800 9 C -0.552747 -0.351690 7.796092 0.103514 -0.120796 -0.015204 10 H -0.016302 0.033584 0.103514 0.555245 -0.094807 -0.008172 11 C -0.019345 -0.038287 -0.120796 -0.094807 6.090818 0.425636 12 H 0.002857 -0.025800 -0.015204 -0.008172 0.425636 0.378701 13 H -0.000719 -0.004752 -0.013826 -0.019140 0.418441 -0.007569 14 H -0.020165 -0.002577 -0.008467 -0.006009 0.376997 0.010350 15 O -0.003315 -0.013784 0.029764 -0.001392 0.005498 0.000683 16 O -0.025077 0.024346 0.011081 0.001116 0.002513 0.000667 17 H 0.008873 -0.025399 -0.002946 -0.000774 0.002489 0.000833 18 O -0.258621 0.095299 -0.048179 0.002738 -0.023836 -0.008872 19 O -0.154977 0.011177 0.040550 -0.007735 -0.000136 -0.004146 20 H 0.026034 0.003263 -0.010493 -0.003587 0.001427 -0.000580 13 14 15 16 17 18 1 H -0.000020 -0.000320 -0.002039 0.002996 -0.000906 0.003472 2 C -0.001240 -0.001403 0.018784 0.009658 -0.005193 0.003591 3 H -0.000172 -0.000107 0.003205 0.004820 -0.001383 0.001841 4 H -0.000111 -0.000060 -0.004202 -0.001827 0.000273 -0.002763 5 C -0.000407 0.005789 -0.281649 -0.156060 0.044416 0.000928 6 H -0.000014 0.001447 0.001338 0.013568 0.002999 0.019597 7 C -0.000719 -0.020165 -0.003315 -0.025077 0.008873 -0.258621 8 H -0.004752 -0.002577 -0.013784 0.024346 -0.025399 0.095299 9 C -0.013826 -0.008467 0.029764 0.011081 -0.002946 -0.048179 10 H -0.019140 -0.006009 -0.001392 0.001116 -0.000774 0.002738 11 C 0.418441 0.376997 0.005498 0.002513 0.002489 -0.023836 12 H -0.007569 0.010350 0.000683 0.000667 0.000833 -0.008872 13 H 0.378594 -0.002345 -0.000119 0.000102 0.000164 0.002522 14 H -0.002345 0.346808 0.000111 0.000263 -0.000105 0.006776 15 O -0.000119 0.000111 8.917271 -0.191574 0.033981 0.001053 16 O 0.000102 0.000263 -0.191574 8.535017 0.175841 0.000741 17 H 0.000164 -0.000105 0.033981 0.175841 0.549262 -0.003891 18 O 0.002522 0.006776 0.001053 0.000741 -0.003891 8.875883 19 O -0.000387 0.003269 0.001160 0.003427 -0.001014 -0.222112 20 H -0.000139 0.000560 0.001765 -0.002287 0.003083 0.038138 19 20 1 H 0.000214 -0.000160 2 C 0.000073 -0.003943 3 H 0.000332 -0.001236 4 H 0.000912 0.000575 5 C 0.004681 0.027939 6 H 0.003168 -0.009672 7 C -0.154977 0.026034 8 H 0.011177 0.003263 9 C 0.040550 -0.010493 10 H -0.007735 -0.003587 11 C -0.000136 0.001427 12 H -0.004146 -0.000580 13 H -0.000387 -0.000139 14 H 0.003269 0.000560 15 O 0.001160 0.001765 16 O 0.003427 -0.002287 17 H -0.001014 0.003083 18 O -0.222112 0.038138 19 O 8.571721 0.162402 20 H 0.162402 0.554850 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H -0.001804 0.004216 -0.000969 0.000895 -0.001986 -0.002069 2 C 0.004216 0.019139 -0.000413 0.001428 -0.012166 -0.007161 3 H -0.000969 -0.000413 0.001408 -0.000407 0.000852 0.001219 4 H 0.000895 0.001428 -0.000407 0.000288 -0.002299 -0.001483 5 C -0.001986 -0.012166 0.000852 -0.002299 0.036184 0.010951 6 H -0.002069 -0.007161 0.001219 -0.001483 0.010951 0.020060 7 C 0.002823 0.014622 -0.004174 0.001562 -0.037440 -0.026310 8 H 0.000176 0.006121 -0.003357 0.000622 -0.019371 -0.006015 9 C -0.000608 -0.014292 0.005510 0.000194 0.007576 0.005229 10 H -0.001228 -0.002954 -0.000093 -0.000034 0.003091 -0.004430 11 C 0.000191 -0.000528 -0.000623 -0.000127 -0.003609 -0.001678 12 H -0.000112 -0.001005 -0.000022 -0.000022 0.001528 0.000278 13 H 0.000268 0.000399 -0.000030 0.000005 -0.000833 -0.000326 14 H -0.000226 -0.000084 0.000026 -0.000005 0.000839 0.000402 15 O -0.000019 0.001543 -0.000101 0.000394 -0.000386 -0.002566 16 O 0.000038 -0.000311 0.000330 -0.000081 0.000914 0.000182 17 H -0.000021 -0.000048 0.000049 0.000008 0.000499 0.000114 18 O -0.000627 -0.000975 0.000628 -0.000309 0.020705 0.008312 19 O 0.000140 0.000322 -0.000163 0.000088 -0.005247 -0.002834 20 H 0.000053 0.000241 -0.000054 0.000032 0.000130 -0.000188 7 8 9 10 11 12 1 H 0.002823 0.000176 -0.000608 -0.001228 0.000191 -0.000112 2 C 0.014622 0.006121 -0.014292 -0.002954 -0.000528 -0.001005 3 H -0.004174 -0.003357 0.005510 -0.000093 -0.000623 -0.000022 4 H 0.001562 0.000622 0.000194 -0.000034 -0.000127 -0.000022 5 C -0.037440 -0.019371 0.007576 0.003091 -0.003609 0.001528 6 H -0.026310 -0.006015 0.005229 -0.004430 -0.001678 0.000278 7 C 0.059845 0.056795 -0.111485 0.027093 0.038650 0.002908 8 H 0.056795 0.061017 -0.054808 0.002881 0.002350 -0.001293 9 C -0.111485 -0.054808 1.415247 -0.059024 -0.117239 -0.014391 10 H 0.027093 0.002881 -0.059024 -0.063723 0.009950 0.000391 11 C 0.038650 0.002350 -0.117239 0.009950 -0.032395 0.004155 12 H 0.002908 -0.001293 -0.014391 0.000391 0.004155 0.000076 13 H 0.003408 -0.000170 -0.000193 0.000542 0.007081 0.001850 14 H -0.006412 -0.000780 -0.006313 -0.001205 0.016656 0.003236 15 O 0.001874 0.000244 0.000707 -0.000529 0.000093 -0.000084 16 O -0.001329 -0.002167 0.000952 0.000014 -0.000043 0.000031 17 H -0.000523 -0.000442 -0.000361 0.000077 0.000168 0.000017 18 O -0.057106 -0.019385 0.001639 -0.007287 0.001317 0.001413 19 O 0.009577 0.003252 -0.000025 0.002273 -0.000019 -0.000317 20 H 0.000238 0.000323 0.000349 -0.000072 -0.000420 -0.000047 13 14 15 16 17 18 1 H 0.000268 -0.000226 -0.000019 0.000038 -0.000021 -0.000627 2 C 0.000399 -0.000084 0.001543 -0.000311 -0.000048 -0.000975 3 H -0.000030 0.000026 -0.000101 0.000330 0.000049 0.000628 4 H 0.000005 -0.000005 0.000394 -0.000081 0.000008 -0.000309 5 C -0.000833 0.000839 -0.000386 0.000914 0.000499 0.020705 6 H -0.000326 0.000402 -0.002566 0.000182 0.000114 0.008312 7 C 0.003408 -0.006412 0.001874 -0.001329 -0.000523 -0.057106 8 H -0.000170 -0.000780 0.000244 -0.002167 -0.000442 -0.019385 9 C -0.000193 -0.006313 0.000707 0.000952 -0.000361 0.001639 10 H 0.000542 -0.001205 -0.000529 0.000014 0.000077 -0.007287 11 C 0.007081 0.016656 0.000093 -0.000043 0.000168 0.001317 12 H 0.001850 0.003236 -0.000084 0.000031 0.000017 0.001413 13 H 0.006768 -0.004520 0.000048 -0.000012 0.000003 -0.000269 14 H -0.004520 0.041859 -0.000024 0.000024 -0.000005 0.002015 15 O 0.000048 -0.000024 -0.001116 0.000102 0.000031 -0.000319 16 O -0.000012 0.000024 0.000102 0.001138 0.000572 0.000237 17 H 0.000003 -0.000005 0.000031 0.000572 -0.000891 0.000185 18 O -0.000269 0.002015 -0.000319 0.000237 0.000185 0.098579 19 O 0.000089 -0.000661 0.000535 -0.000141 0.000063 -0.002446 20 H 0.000016 -0.000088 -0.000283 0.000081 -0.000050 0.000198 19 20 1 H 0.000140 0.000053 2 C 0.000322 0.000241 3 H -0.000163 -0.000054 4 H 0.000088 0.000032 5 C -0.005247 0.000130 6 H -0.002834 -0.000188 7 C 0.009577 0.000238 8 H 0.003252 0.000323 9 C -0.000025 0.000349 10 H 0.002273 -0.000072 11 C -0.000019 -0.000420 12 H -0.000317 -0.000047 13 H 0.000089 0.000016 14 H -0.000661 -0.000088 15 O 0.000535 -0.000283 16 O -0.000141 0.000081 17 H 0.000063 -0.000050 18 O -0.002446 0.000198 19 O 0.001372 0.001095 20 H 0.001095 -0.000732 Mulliken charges and spin densities: 1 2 1 H 0.322781 -0.000869 2 C -1.243442 0.008095 3 H 0.262938 -0.000383 4 H 0.214060 0.000750 5 C 0.612150 -0.000069 6 H 0.408719 -0.008313 7 C 0.954244 -0.025384 8 H 0.402081 0.025993 9 C -0.783093 1.058664 10 H 0.454258 -0.094268 11 C -1.003454 -0.076070 12 H 0.249729 -0.001408 13 H 0.251138 0.014123 14 H 0.289188 0.044732 15 O -0.516540 0.000145 16 O -0.409333 0.000531 17 H 0.219396 -0.000553 18 O -0.484306 0.046508 19 O -0.412578 0.006952 20 H 0.212062 0.000822 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.443663 0.007593 5 C 1.020869 -0.008381 7 C 1.356325 0.000609 9 C -0.328834 0.964396 11 C -0.213399 -0.018623 15 O -0.516540 0.000145 16 O -0.189937 -0.000021 18 O -0.484306 0.046508 19 O -0.200516 0.007774 Electronic spatial extent (au): = 1323.7552 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1820 Y= 1.7477 Z= -0.2305 Tot= 2.1224 Quadrupole moment (field-independent basis, Debye-Ang): XX= -59.4246 YY= -54.8109 ZZ= -52.1259 XY= 2.8071 XZ= 1.3808 YZ= -0.9996 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.9708 YY= 0.6429 ZZ= 3.3279 XY= 2.8071 XZ= 1.3808 YZ= -0.9996 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 15.5029 YYY= -15.3805 ZZZ= 1.4770 XYY= -14.6633 XXY= 0.9638 XXZ= -1.8051 XZZ= -5.9896 YZZ= -6.4108 YYZ= -1.2892 XYZ= -0.1632 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1012.7855 YYYY= -511.3618 ZZZZ= -175.8764 XXXY= -5.5334 XXXZ= 2.4082 YYYX= 16.7216 YYYZ= 1.9522 ZZZX= -5.3184 ZZZY= 0.8490 XXYY= -242.4648 XXZZ= -199.2405 YYZZ= -108.2917 XXYZ= -6.3675 YYXZ= -1.4981 ZZXY= 7.8039 N-N= 5.132166514748D+02 E-N=-2.193585557792D+03 KE= 4.950003056592D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00082 3.66097 1.30632 1.22117 2 C(13) 0.00297 3.34010 1.19183 1.11414 3 H(1) 0.00018 0.80707 0.28798 0.26921 4 H(1) 0.00026 1.17714 0.42003 0.39265 5 C(13) -0.00078 -0.88000 -0.31401 -0.29354 6 H(1) -0.00026 -1.17834 -0.42046 -0.39305 7 C(13) -0.01827 -20.53661 -7.32797 -6.85028 8 H(1) 0.01083 48.42839 17.28045 16.15397 9 C(13) 0.03497 39.31043 14.02694 13.11255 10 H(1) -0.01268 -56.67012 -20.22131 -18.90312 11 C(13) -0.02631 -29.57820 -10.55424 -9.86622 12 H(1) 0.00865 38.66859 13.79791 12.89845 13 H(1) 0.00605 27.04493 9.65030 9.02122 14 H(1) 0.02944 131.60015 46.95820 43.89708 15 O(17) -0.00052 0.31533 0.11252 0.10518 16 O(17) 0.00065 -0.39249 -0.14005 -0.13092 17 H(1) -0.00006 -0.25298 -0.09027 -0.08438 18 O(17) 0.05643 -34.20542 -12.20534 -11.40970 19 O(17) 0.00333 -2.01896 -0.72042 -0.67345 20 H(1) -0.00005 -0.22587 -0.08060 -0.07534 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.006243 0.001153 -0.007396 2 Atom 0.012847 -0.005855 -0.006991 3 Atom 0.003940 -0.002286 -0.001654 4 Atom 0.003172 -0.001589 -0.001584 5 Atom 0.013725 -0.006900 -0.006825 6 Atom 0.007506 -0.005697 -0.001809 7 Atom 0.010586 -0.008077 -0.002509 8 Atom 0.002615 -0.005312 0.002698 9 Atom -0.518167 0.798713 -0.280546 10 Atom -0.071798 0.009662 0.062136 11 Atom 0.002516 0.007464 -0.009980 12 Atom -0.000237 -0.007939 0.008176 13 Atom 0.015544 -0.008382 -0.007162 14 Atom 0.007064 0.000858 -0.007922 15 Atom 0.002063 -0.000617 -0.001446 16 Atom 0.007234 -0.003741 -0.003492 17 Atom 0.002655 -0.000809 -0.001846 18 Atom -0.084647 0.151322 -0.066675 19 Atom -0.003631 0.011913 -0.008282 20 Atom 0.000408 0.001472 -0.001880 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.007325 0.001155 -0.000977 2 Atom -0.001282 -0.003166 -0.000684 3 Atom -0.002396 -0.002061 0.000576 4 Atom -0.001924 0.001249 -0.000607 5 Atom 0.002073 0.001250 0.001533 6 Atom 0.000704 0.008195 0.001239 7 Atom 0.004029 -0.008074 -0.008981 8 Atom 0.003777 -0.014846 -0.002954 9 Atom -0.214284 -0.095852 0.601694 10 Atom -0.009846 -0.006129 -0.024853 11 Atom -0.008287 0.009100 0.005537 12 Atom -0.000679 0.011600 -0.003170 13 Atom 0.004783 0.003282 0.001320 14 Atom -0.011098 0.005530 -0.001802 15 Atom -0.000267 -0.000363 -0.000223 16 Atom 0.000834 -0.000237 -0.000590 17 Atom 0.001722 -0.001858 -0.000929 18 Atom 0.108935 -0.055140 -0.115063 19 Atom 0.007394 -0.001378 0.005959 20 Atom 0.004762 0.001952 0.002181 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0075 -4.013 -1.432 -1.338 -0.0434 0.0756 0.9962 1 H(1) Bbb -0.0041 -2.162 -0.771 -0.721 0.5821 0.8123 -0.0363 Bcc 0.0116 6.174 2.203 2.060 0.8120 -0.5783 0.0793 Baa -0.0079 -1.057 -0.377 -0.352 0.1625 0.4076 0.8986 2 C(13) Bbb -0.0055 -0.743 -0.265 -0.248 -0.0074 0.9112 -0.4120 Bcc 0.0134 1.799 0.642 0.600 0.9867 -0.0603 -0.1511 Baa -0.0031 -1.663 -0.593 -0.555 0.3533 0.9260 0.1332 3 H(1) Bbb -0.0023 -1.219 -0.435 -0.407 0.2278 -0.2233 0.9478 Bcc 0.0054 2.882 1.029 0.961 0.9073 -0.3045 -0.2899 Baa -0.0023 -1.240 -0.443 -0.414 0.2416 0.9097 0.3377 4 H(1) Bbb -0.0019 -0.991 -0.354 -0.331 -0.3231 -0.2528 0.9120 Bcc 0.0042 2.232 0.796 0.744 0.9150 -0.3295 0.2329 Baa -0.0084 -1.129 -0.403 -0.377 -0.0300 0.7311 -0.6816 5 C(13) Bbb -0.0056 -0.753 -0.269 -0.251 -0.1194 0.6744 0.7286 Bcc 0.0140 1.882 0.672 0.628 0.9924 0.1032 0.0671 Baa -0.0070 -3.734 -1.332 -1.245 -0.4057 -0.5056 0.7615 6 H(1) Bbb -0.0054 -2.860 -1.021 -0.954 -0.3067 0.8601 0.4077 Bcc 0.0124 6.594 2.353 2.200 0.8610 0.0682 0.5040 Baa -0.0148 -1.987 -0.709 -0.663 0.0727 0.7822 0.6188 7 C(13) Bbb -0.0021 -0.275 -0.098 -0.092 0.5682 -0.5424 0.6188 Bcc 0.0169 2.262 0.807 0.755 0.8196 0.3067 -0.4839 Baa -0.0122 -6.534 -2.331 -2.179 0.7155 -0.0950 0.6921 8 H(1) Bbb -0.0062 -3.313 -1.182 -1.105 -0.0702 0.9759 0.2066 Bcc 0.0185 9.847 3.514 3.285 0.6950 0.1964 -0.6916 Baa -0.5522 -74.100 -26.441 -24.717 0.9880 0.1074 0.1107 9 C(13) Bbb -0.5491 -73.689 -26.294 -24.580 -0.0567 -0.4145 0.9083 Bcc 1.1013 147.789 52.735 49.297 -0.1434 0.9037 0.4034 Baa -0.0736 -39.271 -14.013 -13.099 0.9880 0.1377 0.0698 10 H(1) Bbb 0.0015 0.819 0.292 0.273 -0.1537 0.9196 0.3616 Bcc 0.0721 38.452 13.721 12.826 -0.0144 -0.3680 0.9297 Baa -0.0179 -2.403 -0.857 -0.801 -0.4938 -0.3363 0.8019 11 C(13) Bbb 0.0042 0.565 0.202 0.188 0.6052 0.5293 0.5946 Bcc 0.0137 1.838 0.656 0.613 -0.6244 0.7789 -0.0578 Baa -0.0096 -5.117 -1.826 -1.707 -0.5411 0.6927 0.4769 12 H(1) Bbb -0.0071 -3.778 -1.348 -1.260 0.6230 0.7111 -0.3259 Bcc 0.0167 8.895 3.174 2.967 0.5649 -0.1207 0.8163 Baa -0.0095 -5.091 -1.816 -1.698 -0.1345 0.9334 -0.3326 13 H(1) Bbb -0.0074 -3.961 -1.413 -1.321 -0.1965 0.3038 0.9322 Bcc 0.0170 9.052 3.230 3.019 0.9712 0.1907 0.1426 Baa -0.0104 -5.538 -1.976 -1.847 -0.4717 -0.3350 0.8156 14 H(1) Bbb -0.0063 -3.382 -1.207 -1.128 0.3965 0.7456 0.5356 Bcc 0.0167 8.920 3.183 2.975 0.7876 -0.5760 0.2189 Baa -0.0016 0.112 0.040 0.037 0.1156 0.2616 0.9582 15 O(17) Bbb -0.0006 0.041 0.015 0.014 0.0604 0.9611 -0.2696 Bcc 0.0021 -0.154 -0.055 -0.051 0.9915 -0.0890 -0.0953 Baa -0.0042 0.307 0.110 0.102 -0.0450 0.7920 0.6088 16 O(17) Bbb -0.0031 0.222 0.079 0.074 0.0674 -0.6056 0.7929 Bcc 0.0073 -0.529 -0.189 -0.176 0.9967 0.0767 -0.0261 Baa -0.0026 -1.381 -0.493 -0.461 0.2511 0.2457 0.9362 17 H(1) Bbb -0.0015 -0.801 -0.286 -0.267 -0.4257 0.8967 -0.1211 Bcc 0.0041 2.182 0.779 0.728 0.8693 0.3682 -0.3298 Baa -0.1327 9.601 3.426 3.202 0.8620 -0.1324 0.4893 18 O(17) Bbb -0.1131 8.184 2.920 2.730 -0.3703 0.4947 0.7862 Bcc 0.2458 -17.784 -6.346 -5.932 0.3461 0.8589 -0.3774 Baa -0.0116 0.842 0.301 0.281 0.4641 -0.3514 0.8131 19 O(17) Bbb -0.0043 0.310 0.111 0.104 0.8208 -0.1745 -0.5439 Bcc 0.0159 -1.153 -0.411 -0.385 0.3330 0.9198 0.2074 Baa -0.0039 -2.055 -0.733 -0.685 0.7454 -0.6666 -0.0004 20 H(1) Bbb -0.0029 -1.534 -0.547 -0.512 -0.2144 -0.2403 0.9467 Bcc 0.0067 3.589 1.281 1.197 0.6312 0.7056 0.3220 --------------------------------------------------------------------------------- 1\1\GINC-NODE222\FOpt\UwB97XD\Aug-CC-pVTZ\C5H11O4(2)\ROOT\26-Nov-2017\ 0\\#opt freq int=ultrafine wb97xd/aug-cc-pvtz\\Titel\\0,2\H,0.35489227 89,-2.7152671962,-0.4259806829\C,1.191178147,-2.0381605208,-0.25012013 13\H,1.5061680744,-2.1387467601,0.7873546343\H,2.0167125622,-2.3286429 179,-0.8969790331\C,0.7731364212,-0.6100546339,-0.538187164\H,0.547410 6235,-0.4927408531,-1.6007095782\C,-0.4585279118,-0.1913939346,0.27960 18564\H,-0.3503793054,-0.5534980957,1.3089783385\C,-1.7295495015,-0.68 66425519,-0.2994319602\H,-1.7376414083,-1.0326545662,-1.3249209157\C,- 3.0132695121,-0.4697076702,0.4064677594\H,-2.901222657,-0.5923411682,1 .4860630776\H,-3.7871989609,-1.1508227809,0.054645097\H,-3.3789554928, 0.5519014888,0.2466703992\O,1.8399543455,0.3191773442,-0.3784410503\O, 2.2174606223,0.3757793507,0.992998275\H,1.617886062,1.0600065467,1.320 23263\O,-0.4667349687,1.2303104564,0.5148371317\O,-0.5380306495,1.9106 884834,-0.7334239512\H,0.399067231,1.9823169795,-0.959560732\\Version= EM64L-G09RevD.01\State=2-A\HF=-497.8383532\S2=0.754758\S2-1=0.\S2A=0.7 50017\RMSD=9.817e-09\RMSF=3.912e-05\Dipole=-0.4855086,-0.6694294,-0.11 58256\Quadrupole=-2.8129828,0.2954619,2.5175209,2.2190313,-0.9487995,0 .7081769\PG=C01 [X(C5H11O4)]\\@ TO ERR IS HUMAN - AND TO BLAME IT ON A COMPUTER IS EVEN MORE SO. Job cpu time: 3 days 2 hours 43 minutes 20.5 seconds. File lengths (MBytes): RWF= 472 Int= 0 D2E= 0 Chk= 39 Scr= 1 Normal termination of Gaussian 09 at Sun Nov 26 07:51:14 2017. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/Aug-CC-pVTZ Fr eq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=16,6=1,7=10,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-58,75=-5,116=2,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "23-hp-ss-avtz-16ooh-15-p408.chk" ----- Titel ----- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. H,0,0.3548922789,-2.7152671962,-0.4259806829 C,0,1.191178147,-2.0381605208,-0.2501201313 H,0,1.5061680744,-2.1387467601,0.7873546343 H,0,2.0167125622,-2.3286429179,-0.8969790331 C,0,0.7731364212,-0.6100546339,-0.538187164 H,0,0.5474106235,-0.4927408531,-1.6007095782 C,0,-0.4585279118,-0.1913939346,0.2796018564 H,0,-0.3503793054,-0.5534980957,1.3089783385 C,0,-1.7295495015,-0.6866425519,-0.2994319602 H,0,-1.7376414083,-1.0326545662,-1.3249209157 C,0,-3.0132695121,-0.4697076702,0.4064677594 H,0,-2.901222657,-0.5923411682,1.4860630776 H,0,-3.7871989609,-1.1508227809,0.054645097 H,0,-3.3789554928,0.5519014888,0.2466703992 O,0,1.8399543455,0.3191773442,-0.3784410503 O,0,2.2174606223,0.3757793507,0.992998275 H,0,1.617886062,1.0600065467,1.32023263 O,0,-0.4667349687,1.2303104564,0.5148371317 O,0,-0.5380306495,1.9106884834,-0.7334239512 H,0,0.399067231,1.9823169795,-0.959560732 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0903 calculate D2E/DX2 analytically ! ! R2 R(2,3) 1.0889 calculate D2E/DX2 analytically ! ! R3 R(2,4) 1.0883 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.5157 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.0926 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.5366 calculate D2E/DX2 analytically ! ! R7 R(5,15) 1.4238 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0966 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.4819 calculate D2E/DX2 analytically ! ! R10 R(7,18) 1.4411 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.0823 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.481 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.0923 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.0893 calculate D2E/DX2 analytically ! ! R15 R(11,14) 1.0968 calculate D2E/DX2 analytically ! ! R16 R(15,16) 1.4236 calculate D2E/DX2 analytically ! ! R17 R(16,17) 0.9668 calculate D2E/DX2 analytically ! ! R18 R(18,19) 1.4234 calculate D2E/DX2 analytically ! ! R19 R(19,20) 0.9667 calculate D2E/DX2 analytically ! ! A1 A(1,2,3) 108.5535 calculate D2E/DX2 analytically ! ! A2 A(1,2,4) 108.6754 calculate D2E/DX2 analytically ! ! A3 A(1,2,5) 110.056 calculate D2E/DX2 analytically ! ! A4 A(3,2,4) 108.798 calculate D2E/DX2 analytically ! ! A5 A(3,2,5) 110.3596 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 110.3504 calculate D2E/DX2 analytically ! ! A7 A(2,5,6) 110.0594 calculate D2E/DX2 analytically ! ! A8 A(2,5,7) 112.1267 calculate D2E/DX2 analytically ! ! A9 A(2,5,15) 112.7659 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 108.8278 calculate D2E/DX2 analytically ! ! A11 A(6,5,15) 101.1772 calculate D2E/DX2 analytically ! ! A12 A(7,5,15) 111.2888 calculate D2E/DX2 analytically ! ! A13 A(5,7,8) 109.3042 calculate D2E/DX2 analytically ! ! A14 A(5,7,9) 112.8603 calculate D2E/DX2 analytically ! ! A15 A(5,7,18) 111.1154 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 109.9397 calculate D2E/DX2 analytically ! ! A17 A(8,7,18) 99.9687 calculate D2E/DX2 analytically ! ! A18 A(9,7,18) 112.8678 calculate D2E/DX2 analytically ! ! A19 A(7,9,10) 118.9124 calculate D2E/DX2 analytically ! ! A20 A(7,9,11) 120.5479 calculate D2E/DX2 analytically ! ! A21 A(10,9,11) 119.4698 calculate D2E/DX2 analytically ! ! A22 A(9,11,12) 111.4531 calculate D2E/DX2 analytically ! ! A23 A(9,11,13) 111.7341 calculate D2E/DX2 analytically ! ! A24 A(9,11,14) 110.8548 calculate D2E/DX2 analytically ! ! A25 A(12,11,13) 108.7774 calculate D2E/DX2 analytically ! ! A26 A(12,11,14) 106.426 calculate D2E/DX2 analytically ! ! A27 A(13,11,14) 107.3654 calculate D2E/DX2 analytically ! ! A28 A(5,15,16) 109.4353 calculate D2E/DX2 analytically ! ! A29 A(15,16,17) 100.9385 calculate D2E/DX2 analytically ! ! A30 A(7,18,19) 109.19 calculate D2E/DX2 analytically ! ! A31 A(18,19,20) 101.0702 calculate D2E/DX2 analytically ! ! D1 D(1,2,5,6) -65.4744 calculate D2E/DX2 analytically ! ! D2 D(1,2,5,7) 55.8141 calculate D2E/DX2 analytically ! ! D3 D(1,2,5,15) -177.6246 calculate D2E/DX2 analytically ! ! D4 D(3,2,5,6) 174.7384 calculate D2E/DX2 analytically ! ! D5 D(3,2,5,7) -63.973 calculate D2E/DX2 analytically ! ! D6 D(3,2,5,15) 62.5882 calculate D2E/DX2 analytically ! ! D7 D(4,2,5,6) 54.4582 calculate D2E/DX2 analytically ! ! D8 D(4,2,5,7) 175.7468 calculate D2E/DX2 analytically ! ! D9 D(4,2,5,15) -57.6919 calculate D2E/DX2 analytically ! ! D10 D(2,5,7,8) 42.8192 calculate D2E/DX2 analytically ! ! D11 D(2,5,7,9) -79.8525 calculate D2E/DX2 analytically ! ! D12 D(2,5,7,18) 152.2029 calculate D2E/DX2 analytically ! ! D13 D(6,5,7,8) 164.8134 calculate D2E/DX2 analytically ! ! D14 D(6,5,7,9) 42.1417 calculate D2E/DX2 analytically ! ! D15 D(6,5,7,18) -85.8029 calculate D2E/DX2 analytically ! ! D16 D(15,5,7,8) -84.5363 calculate D2E/DX2 analytically ! ! D17 D(15,5,7,9) 152.792 calculate D2E/DX2 analytically ! ! D18 D(15,5,7,18) 24.8474 calculate D2E/DX2 analytically ! ! D19 D(2,5,15,16) -66.4422 calculate D2E/DX2 analytically ! ! D20 D(6,5,15,16) 176.036 calculate D2E/DX2 analytically ! ! D21 D(7,5,15,16) 60.5652 calculate D2E/DX2 analytically ! ! D22 D(5,7,9,10) -16.5458 calculate D2E/DX2 analytically ! ! D23 D(5,7,9,11) 175.3426 calculate D2E/DX2 analytically ! ! D24 D(8,7,9,10) -138.8618 calculate D2E/DX2 analytically ! ! D25 D(8,7,9,11) 53.0266 calculate D2E/DX2 analytically ! ! D26 D(18,7,9,10) 110.4758 calculate D2E/DX2 analytically ! ! D27 D(18,7,9,11) -57.6357 calculate D2E/DX2 analytically ! ! D28 D(5,7,18,19) 61.9161 calculate D2E/DX2 analytically ! ! D29 D(8,7,18,19) 177.2368 calculate D2E/DX2 analytically ! ! D30 D(9,7,18,19) -66.0244 calculate D2E/DX2 analytically ! ! D31 D(7,9,11,12) -39.0421 calculate D2E/DX2 analytically ! ! D32 D(7,9,11,13) -160.978 calculate D2E/DX2 analytically ! ! D33 D(7,9,11,14) 79.3064 calculate D2E/DX2 analytically ! ! D34 D(10,9,11,12) 152.9121 calculate D2E/DX2 analytically ! ! D35 D(10,9,11,13) 30.9761 calculate D2E/DX2 analytically ! ! D36 D(10,9,11,14) -88.7395 calculate D2E/DX2 analytically ! ! D37 D(5,15,16,17) -88.2703 calculate D2E/DX2 analytically ! ! D38 D(7,18,19,20) -87.9151 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 0.354892 -2.715267 -0.425981 2 6 0 1.191178 -2.038161 -0.250120 3 1 0 1.506168 -2.138747 0.787355 4 1 0 2.016713 -2.328643 -0.896979 5 6 0 0.773136 -0.610055 -0.538187 6 1 0 0.547411 -0.492741 -1.600710 7 6 0 -0.458528 -0.191394 0.279602 8 1 0 -0.350379 -0.553498 1.308978 9 6 0 -1.729550 -0.686643 -0.299432 10 1 0 -1.737641 -1.032655 -1.324921 11 6 0 -3.013270 -0.469708 0.406468 12 1 0 -2.901223 -0.592341 1.486063 13 1 0 -3.787199 -1.150823 0.054645 14 1 0 -3.378955 0.551901 0.246670 15 8 0 1.839954 0.319177 -0.378441 16 8 0 2.217461 0.375779 0.992998 17 1 0 1.617886 1.060007 1.320233 18 8 0 -0.466735 1.230310 0.514837 19 8 0 -0.538031 1.910688 -0.733424 20 1 0 0.399067 1.982317 -0.959561 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090309 0.000000 3 H 1.769179 1.088894 0.000000 4 H 1.770018 1.088262 1.770225 0.000000 5 C 2.149288 1.515661 2.152045 2.151455 0.000000 6 H 2.521245 2.151011 3.054734 2.454510 1.092551 7 C 2.743982 2.532327 2.812477 3.475484 1.536572 8 H 2.860199 2.647907 2.496372 3.690598 2.162754 9 C 2.911397 3.218646 3.709391 4.133728 2.515215 10 H 2.831603 3.277838 4.025847 3.994733 2.664873 11 C 4.132798 4.535254 4.832813 5.518635 3.904989 12 H 4.331860 4.674663 4.722781 5.734084 4.195094 13 H 4.453696 5.066013 5.434390 5.998186 4.630393 14 H 5.006842 5.276490 5.603245 6.222436 4.382466 15 O 3.378687 2.448350 2.740782 2.703900 1.423760 16 O 3.877787 2.902706 2.621272 3.305482 2.324321 17 H 4.347080 3.499532 3.244759 4.069157 2.637505 18 O 4.138574 3.743893 3.913714 4.563648 2.456234 19 O 4.721366 4.337874 4.784291 4.952312 2.848056 20 H 4.727997 4.158724 4.610917 4.604896 2.652899 6 7 8 9 10 6 H 0.000000 7 C 2.153670 0.000000 8 H 3.045653 1.096554 0.000000 9 C 2.629728 1.481907 2.122928 0.000000 10 H 2.364113 2.217734 3.015213 1.082320 0.000000 11 C 4.087510 2.572986 2.812922 1.480977 2.223026 12 H 4.629380 2.753737 2.557278 2.137686 3.073992 13 H 4.686375 3.471478 3.707004 2.138868 2.473429 14 H 4.463232 3.013714 3.394507 2.133720 2.770312 15 O 1.955459 2.444734 2.899398 3.709350 3.939856 16 O 3.204796 2.826930 2.749037 4.286958 4.795755 17 H 3.476902 2.638259 2.545111 4.108457 4.757692 18 O 2.910831 1.441057 1.956060 2.435661 3.181340 19 O 2.776120 2.334800 3.206062 2.890362 3.232987 20 H 2.561052 2.644998 3.484006 3.477086 3.713363 11 12 13 14 15 11 C 0.000000 12 H 1.092300 0.000000 13 H 1.089341 1.773644 0.000000 14 H 1.096789 1.753173 1.761478 0.000000 15 O 4.979177 5.175519 5.832094 5.261363 0.000000 16 O 5.330985 5.232713 6.266335 5.648708 1.423573 17 H 4.962116 4.814571 5.975318 5.136062 1.866450 18 O 3.063763 3.192502 4.111819 3.002196 2.636081 19 O 3.618349 4.095846 4.533321 3.298142 2.883355 20 H 4.418427 4.847871 5.326350 4.215986 2.275937 16 17 18 19 20 16 O 0.000000 17 H 0.966819 0.000000 18 O 2.857231 2.241274 0.000000 19 O 3.595721 3.096634 1.423430 0.000000 20 H 3.114483 2.744747 1.867880 0.966655 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 -0.446382 2.706748 -0.344099 2 6 0 -1.261978 1.998665 -0.195121 3 1 0 -1.583024 2.053563 0.843920 4 1 0 -2.094109 2.285960 -0.834913 5 6 0 -0.799364 0.594865 -0.530625 6 1 0 -0.566950 0.521391 -1.595639 7 6 0 0.442131 0.186045 0.277218 8 1 0 0.319812 0.508796 1.318035 9 6 0 1.699057 0.739743 -0.279203 10 1 0 1.699584 1.121151 -1.292092 11 6 0 2.986716 0.537902 0.423994 12 1 0 2.867712 0.619580 1.506716 13 1 0 3.740390 1.254175 0.099046 14 1 0 3.384117 -0.465881 0.230505 15 8 0 -1.837582 -0.371576 -0.407394 16 8 0 -2.217283 -0.487179 0.959729 17 1 0 -1.597939 -1.163648 1.265576 18 8 0 0.493340 -1.242036 0.463256 19 8 0 0.589266 -1.876268 -0.807453 20 1 0 -0.344504 -1.968684 -1.039733 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2259874 1.2281837 0.9442176 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 513.2286560657 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 513.2166514748 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.85D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-15-p408.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.838353188 A.U. after 1 cycles NFock= 1 Conv=0.68D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7548, after 0.7500 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 0.13572197D+03 **** Warning!!: The largest beta MO coefficient is 0.11816498D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 7.31D-14 1.59D-09 XBig12= 6.36D+01 1.04D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 7.31D-14 1.59D-09 XBig12= 1.03D+01 2.46D-01. 60 vectors produced by pass 2 Test12= 7.31D-14 1.59D-09 XBig12= 5.98D-01 8.01D-02. 60 vectors produced by pass 3 Test12= 7.31D-14 1.59D-09 XBig12= 9.53D-03 1.39D-02. 60 vectors produced by pass 4 Test12= 7.31D-14 1.59D-09 XBig12= 1.11D-04 9.32D-04. 60 vectors produced by pass 5 Test12= 7.31D-14 1.59D-09 XBig12= 1.05D-06 8.16D-05. 60 vectors produced by pass 6 Test12= 7.31D-14 1.59D-09 XBig12= 1.09D-08 7.83D-06. 50 vectors produced by pass 7 Test12= 7.31D-14 1.59D-09 XBig12= 1.16D-10 8.11D-07. 7 vectors produced by pass 8 Test12= 7.31D-14 1.59D-09 XBig12= 1.18D-12 6.39D-08. 3 vectors produced by pass 9 Test12= 7.31D-14 1.59D-09 XBig12= 1.68D-14 9.47D-09. 2 vectors produced by pass 10 Test12= 7.31D-14 1.59D-09 XBig12= 1.24D-15 1.71D-09. InvSVY: IOpt=1 It= 1 EMax= 1.15D-14 Solved reduced A of dimension 482 with 63 vectors. Isotropic polarizability for W= 0.000000 82.82 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 -- -19.32348 -19.32269 -19.31179 -19.31139 -10.35429 Alpha occ. eigenvalues -- -10.35404 -10.31009 -10.28710 -10.28485 -1.25173 Alpha occ. eigenvalues -- -1.23482 -1.03039 -1.01729 -0.90172 -0.86050 Alpha occ. eigenvalues -- -0.79223 -0.72142 -0.69619 -0.63340 -0.60445 Alpha occ. eigenvalues -- -0.59766 -0.59069 -0.57647 -0.53848 -0.52113 Alpha occ. eigenvalues -- -0.50905 -0.49355 -0.49177 -0.48385 -0.47046 Alpha occ. eigenvalues -- -0.45770 -0.43463 -0.39586 -0.39074 -0.38306 Alpha occ. eigenvalues -- -0.36015 -0.29502 Alpha virt. eigenvalues -- 0.02803 0.03367 0.03766 0.04021 0.05201 Alpha virt. eigenvalues -- 0.05475 0.05782 0.06075 0.06310 0.07818 Alpha virt. eigenvalues -- 0.08120 0.09266 0.10106 0.10448 0.11112 Alpha virt. eigenvalues -- 0.11259 0.11583 0.11947 0.12281 0.12399 Alpha virt. eigenvalues -- 0.13318 0.14095 0.14410 0.14699 0.14930 Alpha virt. eigenvalues -- 0.15477 0.15846 0.16132 0.16784 0.17679 Alpha virt. eigenvalues -- 0.18408 0.19337 0.19672 0.20005 0.20440 Alpha virt. eigenvalues -- 0.21132 0.21578 0.21982 0.22517 0.23275 Alpha virt. eigenvalues -- 0.23604 0.23931 0.24368 0.25102 0.25538 Alpha virt. eigenvalues -- 0.25921 0.26481 0.26682 0.27083 0.27854 Alpha virt. eigenvalues -- 0.27914 0.28716 0.29739 0.29974 0.30476 Alpha virt. eigenvalues -- 0.30831 0.31809 0.31845 0.31982 0.32613 Alpha virt. eigenvalues -- 0.33560 0.34055 0.34344 0.34910 0.35562 Alpha virt. eigenvalues -- 0.35790 0.36048 0.37084 0.37445 0.37733 Alpha virt. eigenvalues -- 0.38479 0.39123 0.39180 0.40094 0.40473 Alpha virt. eigenvalues -- 0.41055 0.41632 0.42093 0.42511 0.42691 Alpha virt. eigenvalues -- 0.43601 0.43887 0.44330 0.44584 0.44993 Alpha virt. eigenvalues -- 0.45129 0.45806 0.46180 0.46880 0.47075 Alpha virt. eigenvalues -- 0.47664 0.48114 0.48514 0.48653 0.50439 Alpha virt. eigenvalues -- 0.50737 0.50853 0.51290 0.51664 0.52060 Alpha virt. eigenvalues -- 0.52454 0.53364 0.53660 0.54799 0.55267 Alpha virt. eigenvalues -- 0.55808 0.56255 0.56457 0.57283 0.57722 Alpha virt. eigenvalues -- 0.58273 0.58927 0.59461 0.60582 0.60799 Alpha virt. eigenvalues -- 0.60879 0.62201 0.63259 0.63955 0.64385 Alpha virt. eigenvalues -- 0.65483 0.66112 0.66720 0.68213 0.68792 Alpha virt. eigenvalues -- 0.69470 0.69905 0.70828 0.70952 0.73052 Alpha virt. eigenvalues -- 0.73703 0.74494 0.74856 0.75635 0.75943 Alpha virt. eigenvalues -- 0.77068 0.77655 0.78452 0.78569 0.78875 Alpha virt. eigenvalues -- 0.79855 0.80062 0.81609 0.82451 0.83450 Alpha virt. eigenvalues -- 0.83831 0.84398 0.84740 0.85468 0.86046 Alpha virt. eigenvalues -- 0.87026 0.87358 0.87720 0.88201 0.89181 Alpha virt. eigenvalues -- 0.89486 0.90333 0.90532 0.91482 0.91990 Alpha virt. eigenvalues -- 0.93148 0.93583 0.94604 0.94982 0.96410 Alpha virt. eigenvalues -- 0.96903 0.97946 0.98083 0.98663 0.98987 Alpha virt. eigenvalues -- 0.99942 1.00115 1.00833 1.01717 1.02211 Alpha virt. eigenvalues -- 1.02754 1.03361 1.03523 1.04449 1.05015 Alpha virt. eigenvalues -- 1.05179 1.05872 1.06770 1.07081 1.07443 Alpha virt. eigenvalues -- 1.08651 1.09133 1.09236 1.10278 1.10944 Alpha virt. eigenvalues -- 1.11739 1.12518 1.12953 1.13185 1.14453 Alpha virt. eigenvalues -- 1.15846 1.16502 1.16919 1.17015 1.17947 Alpha virt. eigenvalues -- 1.18506 1.19096 1.19682 1.21215 1.22260 Alpha virt. eigenvalues -- 1.22423 1.23273 1.24028 1.24485 1.24878 Alpha virt. eigenvalues -- 1.26230 1.27265 1.28278 1.28650 1.29824 Alpha virt. eigenvalues -- 1.30546 1.30999 1.31363 1.32549 1.33141 Alpha virt. eigenvalues -- 1.33925 1.35213 1.36263 1.36520 1.36775 Alpha virt. eigenvalues -- 1.37960 1.38584 1.39316 1.40098 1.40840 Alpha virt. eigenvalues -- 1.42087 1.42198 1.43483 1.44239 1.45068 Alpha virt. eigenvalues -- 1.45702 1.46126 1.47006 1.48711 1.49686 Alpha virt. eigenvalues -- 1.50010 1.50199 1.51782 1.51887 1.53493 Alpha virt. eigenvalues -- 1.53646 1.54460 1.55475 1.55732 1.57299 Alpha virt. eigenvalues -- 1.57619 1.58307 1.58614 1.59343 1.60313 Alpha virt. eigenvalues -- 1.61195 1.61788 1.62364 1.63779 1.63987 Alpha virt. eigenvalues -- 1.64652 1.65526 1.66603 1.67205 1.68218 Alpha virt. eigenvalues -- 1.69205 1.69853 1.71092 1.71659 1.71827 Alpha virt. eigenvalues -- 1.72096 1.73194 1.73616 1.75174 1.75814 Alpha virt. eigenvalues -- 1.76710 1.77461 1.77943 1.78604 1.79366 Alpha virt. eigenvalues -- 1.79782 1.81759 1.82728 1.84071 1.84457 Alpha virt. eigenvalues -- 1.85498 1.85714 1.86427 1.87465 1.88516 Alpha virt. eigenvalues -- 1.89855 1.91180 1.92766 1.93844 1.94930 Alpha virt. eigenvalues -- 1.95690 1.97028 1.97847 1.98290 1.99749 Alpha virt. eigenvalues -- 2.00254 2.01695 2.03253 2.03817 2.05444 Alpha virt. eigenvalues -- 2.06381 2.07881 2.08598 2.09587 2.10549 Alpha virt. eigenvalues -- 2.11770 2.12057 2.12883 2.13933 2.14771 Alpha virt. eigenvalues -- 2.15297 2.15960 2.16513 2.18073 2.19435 Alpha virt. eigenvalues -- 2.19873 2.21928 2.23524 2.24890 2.25219 Alpha virt. eigenvalues -- 2.25845 2.26636 2.27375 2.28724 2.30876 Alpha virt. eigenvalues -- 2.31972 2.32959 2.36201 2.36612 2.37801 Alpha virt. eigenvalues -- 2.39247 2.39479 2.40111 2.42068 2.43765 Alpha virt. eigenvalues -- 2.47148 2.47523 2.49281 2.50407 2.51082 Alpha virt. eigenvalues -- 2.53068 2.54025 2.56596 2.58213 2.61308 Alpha virt. eigenvalues -- 2.62119 2.64440 2.65001 2.66993 2.68800 Alpha virt. eigenvalues -- 2.70516 2.73782 2.74135 2.75912 2.76363 Alpha virt. eigenvalues -- 2.77466 2.81379 2.81719 2.82383 2.84675 Alpha virt. eigenvalues -- 2.87084 2.88975 2.90263 2.93631 2.95068 Alpha virt. eigenvalues -- 2.95170 2.97132 3.00399 3.01230 3.01796 Alpha virt. eigenvalues -- 3.04259 3.05980 3.06798 3.09850 3.12329 Alpha virt. eigenvalues -- 3.12690 3.14878 3.16119 3.16780 3.18181 Alpha virt. eigenvalues -- 3.18947 3.20521 3.22348 3.23292 3.24484 Alpha virt. eigenvalues -- 3.25172 3.27808 3.30189 3.31896 3.32509 Alpha virt. eigenvalues -- 3.34357 3.36470 3.37759 3.38590 3.39823 Alpha virt. eigenvalues -- 3.41514 3.42824 3.44419 3.44962 3.46940 Alpha virt. eigenvalues -- 3.47867 3.47975 3.49966 3.50864 3.53888 Alpha virt. eigenvalues -- 3.54489 3.55405 3.56416 3.58237 3.59144 Alpha virt. eigenvalues -- 3.60274 3.62730 3.64800 3.65503 3.66560 Alpha virt. eigenvalues -- 3.67980 3.68164 3.69327 3.70658 3.72476 Alpha virt. eigenvalues -- 3.75283 3.75878 3.76232 3.77313 3.79674 Alpha virt. eigenvalues -- 3.80660 3.81322 3.81547 3.82871 3.83642 Alpha virt. eigenvalues -- 3.85681 3.87798 3.88178 3.89487 3.90826 Alpha virt. eigenvalues -- 3.92017 3.93698 3.95323 3.97294 3.99269 Alpha virt. eigenvalues -- 4.00075 4.00862 4.03591 4.04538 4.05942 Alpha virt. eigenvalues -- 4.06540 4.08673 4.09050 4.10427 4.10923 Alpha virt. eigenvalues -- 4.12242 4.12714 4.14407 4.16632 4.17382 Alpha virt. eigenvalues -- 4.18771 4.19888 4.23111 4.25280 4.25779 Alpha virt. eigenvalues -- 4.26893 4.27567 4.29552 4.31377 4.32041 Alpha virt. eigenvalues -- 4.34886 4.36447 4.37360 4.38572 4.41651 Alpha virt. eigenvalues -- 4.43516 4.44510 4.45603 4.47213 4.48517 Alpha virt. eigenvalues -- 4.49127 4.49860 4.50549 4.52305 4.52796 Alpha virt. eigenvalues -- 4.56085 4.57198 4.59302 4.60587 4.61308 Alpha virt. eigenvalues -- 4.62223 4.63830 4.63866 4.65625 4.66802 Alpha virt. eigenvalues -- 4.67082 4.71549 4.72263 4.75038 4.76376 Alpha virt. eigenvalues -- 4.77928 4.78902 4.80264 4.81476 4.83786 Alpha virt. eigenvalues -- 4.84762 4.88045 4.88703 4.92569 4.93922 Alpha virt. eigenvalues -- 4.94194 4.96945 4.98467 5.00088 5.01793 Alpha virt. eigenvalues -- 5.03660 5.05934 5.06652 5.08338 5.09542 Alpha virt. eigenvalues -- 5.11128 5.11928 5.13212 5.14654 5.16716 Alpha virt. eigenvalues -- 5.17745 5.18858 5.19892 5.20507 5.22883 Alpha virt. eigenvalues -- 5.25935 5.26597 5.26795 5.30381 5.31003 Alpha virt. eigenvalues -- 5.33430 5.37830 5.38350 5.40349 5.42086 Alpha virt. eigenvalues -- 5.44566 5.46842 5.50031 5.51982 5.53361 Alpha virt. eigenvalues -- 5.57932 5.59523 5.64928 5.66818 5.69686 Alpha virt. eigenvalues -- 5.74029 5.74314 5.78199 5.83217 5.84691 Alpha virt. eigenvalues -- 5.88585 5.92221 5.93506 5.96638 5.97819 Alpha virt. eigenvalues -- 6.00473 6.01845 6.07651 6.12950 6.16034 Alpha virt. eigenvalues -- 6.19959 6.29131 6.30630 6.34680 6.37350 Alpha virt. eigenvalues -- 6.41006 6.42963 6.44786 6.50127 6.50442 Alpha virt. eigenvalues -- 6.52826 6.54320 6.54926 6.56615 6.57317 Alpha virt. eigenvalues -- 6.61274 6.61772 6.68535 6.71700 6.73301 Alpha virt. eigenvalues -- 6.76882 6.78985 6.81131 6.85553 6.89635 Alpha virt. eigenvalues -- 6.91929 6.94677 6.95560 6.98057 6.99194 Alpha virt. eigenvalues -- 7.01611 7.02972 7.03902 7.04362 7.06145 Alpha virt. eigenvalues -- 7.08708 7.10963 7.13033 7.16118 7.18675 Alpha virt. eigenvalues -- 7.30304 7.31496 7.40313 7.44498 7.46833 Alpha virt. eigenvalues -- 7.48720 7.65209 7.67322 7.73484 7.74202 Alpha virt. eigenvalues -- 7.80573 7.85612 8.21047 8.25820 8.36224 Alpha virt. eigenvalues -- 8.38189 15.30957 15.38700 15.53502 15.72980 Alpha virt. eigenvalues -- 16.52742 17.26538 17.80884 18.65444 19.72001 Beta occ. eigenvalues -- -19.32271 -19.32186 -19.31176 -19.31136 -10.35492 Beta occ. eigenvalues -- -10.35419 -10.29911 -10.28778 -10.28475 -1.25073 Beta occ. eigenvalues -- -1.23355 -1.02913 -1.01545 -0.88825 -0.85340 Beta occ. eigenvalues -- -0.78985 -0.71609 -0.68437 -0.63018 -0.60169 Beta occ. eigenvalues -- -0.59246 -0.58826 -0.57107 -0.53558 -0.51820 Beta occ. eigenvalues -- -0.49776 -0.49120 -0.48666 -0.48079 -0.46793 Beta occ. eigenvalues -- -0.45402 -0.43323 -0.39468 -0.38964 -0.38088 Beta occ. eigenvalues -- -0.35824 Beta virt. eigenvalues -- -0.00482 0.03001 0.03547 0.03894 0.04216 Beta virt. eigenvalues -- 0.05414 0.05670 0.05949 0.06301 0.06472 Beta virt. eigenvalues -- 0.07991 0.08283 0.09353 0.10244 0.10602 Beta virt. eigenvalues -- 0.11174 0.11449 0.11728 0.12054 0.12390 Beta virt. eigenvalues -- 0.12711 0.13590 0.14216 0.14467 0.14818 Beta virt. eigenvalues -- 0.15061 0.15614 0.15970 0.16405 0.17039 Beta virt. eigenvalues -- 0.17850 0.18465 0.19444 0.19756 0.20126 Beta virt. eigenvalues -- 0.20500 0.21238 0.21889 0.22293 0.22665 Beta virt. eigenvalues -- 0.23501 0.23744 0.24171 0.24503 0.25200 Beta virt. eigenvalues -- 0.25631 0.26087 0.26601 0.26805 0.27276 Beta virt. eigenvalues -- 0.28002 0.28107 0.28809 0.29970 0.30122 Beta virt. eigenvalues -- 0.30654 0.30920 0.31795 0.32079 0.32282 Beta virt. eigenvalues -- 0.32771 0.33631 0.34124 0.34613 0.34962 Beta virt. eigenvalues -- 0.35727 0.36008 0.36387 0.37234 0.37629 Beta virt. eigenvalues -- 0.37871 0.38499 0.39212 0.39335 0.40211 Beta virt. eigenvalues -- 0.40719 0.41092 0.41700 0.42527 0.42687 Beta virt. eigenvalues -- 0.42931 0.43755 0.43963 0.44421 0.44730 Beta virt. eigenvalues -- 0.45133 0.45255 0.45868 0.46287 0.47015 Beta virt. eigenvalues -- 0.47190 0.47849 0.48247 0.48618 0.48754 Beta virt. eigenvalues -- 0.50489 0.50811 0.50851 0.51373 0.51926 Beta virt. eigenvalues -- 0.52110 0.52500 0.53459 0.53752 0.54872 Beta virt. eigenvalues -- 0.55391 0.55904 0.56336 0.56570 0.57338 Beta virt. eigenvalues -- 0.57874 0.58454 0.59038 0.59546 0.60701 Beta virt. eigenvalues -- 0.60804 0.60911 0.62184 0.63277 0.63988 Beta virt. eigenvalues -- 0.64466 0.65469 0.66239 0.66788 0.68267 Beta virt. eigenvalues -- 0.68953 0.69628 0.70034 0.70841 0.71026 Beta virt. eigenvalues -- 0.73053 0.73750 0.74536 0.74827 0.75953 Beta virt. eigenvalues -- 0.76068 0.77194 0.77718 0.78490 0.78584 Beta virt. eigenvalues -- 0.78976 0.79913 0.80065 0.81607 0.82545 Beta virt. eigenvalues -- 0.83563 0.83733 0.84449 0.84901 0.85585 Beta virt. eigenvalues -- 0.86076 0.87097 0.87488 0.87740 0.88185 Beta virt. eigenvalues -- 0.89262 0.89537 0.90376 0.90547 0.91639 Beta virt. eigenvalues -- 0.92002 0.93157 0.93705 0.94696 0.95072 Beta virt. eigenvalues -- 0.96486 0.96952 0.97974 0.98230 0.98839 Beta virt. eigenvalues -- 0.99073 0.99996 1.00162 1.00917 1.01771 Beta virt. eigenvalues -- 1.02291 1.02710 1.03541 1.03571 1.04474 Beta virt. eigenvalues -- 1.04964 1.05244 1.05936 1.06817 1.07152 Beta virt. eigenvalues -- 1.07532 1.08595 1.09214 1.09334 1.10322 Beta virt. eigenvalues -- 1.10991 1.11771 1.12604 1.13024 1.13303 Beta virt. eigenvalues -- 1.14487 1.15847 1.16533 1.16954 1.17043 Beta virt. eigenvalues -- 1.17904 1.18647 1.19125 1.19715 1.21284 Beta virt. eigenvalues -- 1.22349 1.22589 1.23417 1.23995 1.24472 Beta virt. eigenvalues -- 1.24895 1.26351 1.27265 1.28302 1.28742 Beta virt. eigenvalues -- 1.29845 1.30547 1.31012 1.31395 1.32590 Beta virt. eigenvalues -- 1.33277 1.34001 1.35174 1.36298 1.36583 Beta virt. eigenvalues -- 1.36740 1.37942 1.38718 1.39352 1.40115 Beta virt. eigenvalues -- 1.40901 1.42141 1.42371 1.43594 1.44272 Beta virt. eigenvalues -- 1.45104 1.45737 1.46192 1.47039 1.48817 Beta virt. eigenvalues -- 1.49794 1.50175 1.50360 1.51828 1.51970 Beta virt. eigenvalues -- 1.53615 1.53788 1.54512 1.55627 1.55824 Beta virt. eigenvalues -- 1.57342 1.57721 1.58413 1.58714 1.59649 Beta virt. eigenvalues -- 1.60347 1.61270 1.61820 1.62428 1.63919 Beta virt. eigenvalues -- 1.64101 1.64881 1.65686 1.66601 1.67248 Beta virt. eigenvalues -- 1.68332 1.69325 1.70131 1.71368 1.71846 Beta virt. eigenvalues -- 1.71857 1.72153 1.73198 1.73902 1.75262 Beta virt. eigenvalues -- 1.75883 1.76734 1.77651 1.77954 1.78827 Beta virt. eigenvalues -- 1.79469 1.80317 1.81883 1.82805 1.84147 Beta virt. eigenvalues -- 1.84682 1.85643 1.85958 1.86625 1.87564 Beta virt. eigenvalues -- 1.88563 1.90062 1.91531 1.92912 1.93983 Beta virt. eigenvalues -- 1.95109 1.95802 1.97181 1.98071 1.98520 Beta virt. eigenvalues -- 1.99865 2.00583 2.01697 2.03419 2.04074 Beta virt. eigenvalues -- 2.05618 2.06506 2.08086 2.08685 2.09790 Beta virt. eigenvalues -- 2.10669 2.11913 2.12249 2.12931 2.14094 Beta virt. eigenvalues -- 2.14896 2.15449 2.16032 2.16622 2.18261 Beta virt. eigenvalues -- 2.19573 2.19945 2.22082 2.23843 2.25058 Beta virt. eigenvalues -- 2.25336 2.26141 2.26875 2.27467 2.29016 Beta virt. eigenvalues -- 2.30976 2.32185 2.33081 2.36310 2.36713 Beta virt. eigenvalues -- 2.37899 2.39447 2.39885 2.40159 2.42224 Beta virt. eigenvalues -- 2.43860 2.47554 2.47685 2.49350 2.50542 Beta virt. eigenvalues -- 2.51187 2.53261 2.54078 2.56643 2.58249 Beta virt. eigenvalues -- 2.61533 2.62329 2.64611 2.65135 2.67115 Beta virt. eigenvalues -- 2.68913 2.70588 2.73943 2.74173 2.75958 Beta virt. eigenvalues -- 2.76406 2.77641 2.81513 2.81877 2.82789 Beta virt. eigenvalues -- 2.84977 2.87208 2.89325 2.90418 2.94022 Beta virt. eigenvalues -- 2.95171 2.95357 2.97273 3.00608 3.01481 Beta virt. eigenvalues -- 3.01899 3.04759 3.06086 3.07401 3.10113 Beta virt. eigenvalues -- 3.12478 3.13225 3.15041 3.16493 3.17011 Beta virt. eigenvalues -- 3.18616 3.19288 3.20710 3.22943 3.23717 Beta virt. eigenvalues -- 3.24889 3.26329 3.28092 3.30502 3.32333 Beta virt. eigenvalues -- 3.33301 3.34983 3.37101 3.38073 3.38918 Beta virt. eigenvalues -- 3.40158 3.41926 3.43174 3.44975 3.45260 Beta virt. eigenvalues -- 3.47188 3.48021 3.48485 3.50413 3.51172 Beta virt. eigenvalues -- 3.54669 3.54912 3.55685 3.56884 3.59365 Beta virt. eigenvalues -- 3.59542 3.60727 3.63108 3.65250 3.65932 Beta virt. eigenvalues -- 3.66873 3.68548 3.68938 3.69608 3.71186 Beta virt. eigenvalues -- 3.72836 3.75476 3.76366 3.76916 3.78397 Beta virt. eigenvalues -- 3.80228 3.80902 3.81834 3.81868 3.83350 Beta virt. eigenvalues -- 3.83957 3.86431 3.88439 3.88755 3.89712 Beta virt. eigenvalues -- 3.91678 3.92665 3.94242 3.95698 3.97925 Beta virt. eigenvalues -- 3.99751 4.00260 4.01338 4.03835 4.04853 Beta virt. eigenvalues -- 4.06309 4.06804 4.08783 4.09353 4.10662 Beta virt. eigenvalues -- 4.11275 4.12505 4.13104 4.14640 4.16957 Beta virt. eigenvalues -- 4.17864 4.19149 4.20302 4.23599 4.25542 Beta virt. eigenvalues -- 4.26089 4.27155 4.27856 4.29966 4.31846 Beta virt. eigenvalues -- 4.32268 4.35360 4.36526 4.37757 4.38686 Beta virt. eigenvalues -- 4.41985 4.44031 4.44746 4.45773 4.47434 Beta virt. eigenvalues -- 4.48735 4.49395 4.50390 4.50769 4.52725 Beta virt. eigenvalues -- 4.53007 4.56385 4.57431 4.59581 4.60651 Beta virt. eigenvalues -- 4.61520 4.62384 4.64064 4.64113 4.66098 Beta virt. eigenvalues -- 4.66949 4.67652 4.71786 4.72567 4.75267 Beta virt. eigenvalues -- 4.76502 4.78111 4.79157 4.80346 4.81716 Beta virt. eigenvalues -- 4.84029 4.85002 4.88342 4.88984 4.92893 Beta virt. eigenvalues -- 4.94048 4.94461 4.97273 4.98680 5.00552 Beta virt. eigenvalues -- 5.01998 5.04062 5.06140 5.06888 5.08461 Beta virt. eigenvalues -- 5.09968 5.11323 5.12374 5.13378 5.14866 Beta virt. eigenvalues -- 5.16777 5.18016 5.19243 5.20054 5.20779 Beta virt. eigenvalues -- 5.23000 5.26087 5.26780 5.27032 5.30583 Beta virt. eigenvalues -- 5.31250 5.33659 5.37933 5.38491 5.40613 Beta virt. eigenvalues -- 5.42272 5.44813 5.47042 5.50369 5.52180 Beta virt. eigenvalues -- 5.53739 5.58076 5.59660 5.65079 5.66862 Beta virt. eigenvalues -- 5.69823 5.74119 5.74561 5.78680 5.83568 Beta virt. eigenvalues -- 5.85061 5.88662 5.92465 5.93557 5.96815 Beta virt. eigenvalues -- 5.98100 6.00848 6.02133 6.07773 6.12996 Beta virt. eigenvalues -- 6.16162 6.20037 6.29174 6.30685 6.34726 Beta virt. eigenvalues -- 6.37856 6.41043 6.43021 6.44858 6.50364 Beta virt. eigenvalues -- 6.50486 6.52883 6.54390 6.55014 6.56710 Beta virt. eigenvalues -- 6.57354 6.61351 6.61793 6.68597 6.71843 Beta virt. eigenvalues -- 6.73374 6.76994 6.79126 6.81164 6.85686 Beta virt. eigenvalues -- 6.89701 6.91981 6.94699 6.95585 6.98133 Beta virt. eigenvalues -- 6.99324 7.01726 7.03042 7.03942 7.04464 Beta virt. eigenvalues -- 7.06231 7.08725 7.11048 7.13098 7.16176 Beta virt. eigenvalues -- 7.18757 7.30414 7.31534 7.40496 7.44628 Beta virt. eigenvalues -- 7.46993 7.48876 7.65283 7.67374 7.73545 Beta virt. eigenvalues -- 7.74248 7.80804 7.85730 8.21098 8.25868 Beta virt. eigenvalues -- 8.36327 8.38223 15.31048 15.38777 15.53566 Beta virt. eigenvalues -- 15.73161 16.54170 17.26536 17.80893 18.65511 Beta virt. eigenvalues -- 19.72359 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.352278 0.364345 0.001085 -0.007964 -0.010705 -0.005025 2 C 0.364345 6.287915 0.398185 0.471441 -0.228767 -0.138068 3 H 0.001085 0.398185 0.365878 -0.001782 -0.017379 0.000103 4 H -0.007964 0.471441 -0.001782 0.376867 -0.033334 -0.018585 5 C -0.010705 -0.228767 -0.017379 -0.033334 6.105775 0.213035 6 H -0.005025 -0.138068 0.000103 -0.018585 0.213035 0.595963 7 C -0.042511 0.095400 -0.016969 0.014086 -0.156508 -0.129851 8 H 0.003100 -0.031824 -0.004657 0.001020 0.010369 0.009932 9 C 0.014619 0.005482 0.004944 -0.007589 -0.110411 0.019393 10 H 0.004927 -0.004638 0.002413 -0.000683 0.005166 0.000278 11 C -0.000090 0.001898 -0.002188 -0.000215 -0.032576 0.010012 12 H -0.000077 0.001745 0.000128 -0.000120 -0.002452 0.001662 13 H -0.000020 -0.001240 -0.000172 -0.000111 -0.000407 -0.000014 14 H -0.000320 -0.001403 -0.000107 -0.000060 0.005789 0.001447 15 O -0.002039 0.018784 0.003205 -0.004202 -0.281649 0.001338 16 O 0.002996 0.009658 0.004820 -0.001827 -0.156060 0.013568 17 H -0.000906 -0.005194 -0.001383 0.000273 0.044416 0.002999 18 O 0.003472 0.003591 0.001841 -0.002763 0.000928 0.019597 19 O 0.000214 0.000073 0.000332 0.000912 0.004680 0.003168 20 H -0.000160 -0.003943 -0.001236 0.000575 0.027939 -0.009672 7 8 9 10 11 12 1 H -0.042511 0.003100 0.014619 0.004927 -0.000090 -0.000077 2 C 0.095400 -0.031824 0.005482 -0.004638 0.001898 0.001745 3 H -0.016969 -0.004657 0.004944 0.002413 -0.002188 0.000128 4 H 0.014086 0.001020 -0.007589 -0.000683 -0.000215 -0.000120 5 C -0.156508 0.010369 -0.110411 0.005166 -0.032576 -0.002452 6 H -0.129851 0.009932 0.019393 0.000278 0.010012 0.001662 7 C 6.175116 0.120498 -0.552747 -0.016302 -0.019345 0.002857 8 H 0.120498 0.784100 -0.351689 0.033584 -0.038287 -0.025800 9 C -0.552747 -0.351689 7.796093 0.103514 -0.120796 -0.015204 10 H -0.016302 0.033584 0.103514 0.555244 -0.094807 -0.008172 11 C -0.019345 -0.038287 -0.120796 -0.094807 6.090819 0.425636 12 H 0.002857 -0.025800 -0.015204 -0.008172 0.425636 0.378701 13 H -0.000719 -0.004752 -0.013826 -0.019140 0.418441 -0.007569 14 H -0.020165 -0.002577 -0.008467 -0.006009 0.376997 0.010350 15 O -0.003315 -0.013784 0.029764 -0.001392 0.005498 0.000683 16 O -0.025077 0.024346 0.011082 0.001116 0.002513 0.000667 17 H 0.008873 -0.025399 -0.002946 -0.000774 0.002489 0.000833 18 O -0.258621 0.095299 -0.048179 0.002738 -0.023836 -0.008872 19 O -0.154977 0.011177 0.040550 -0.007735 -0.000136 -0.004146 20 H 0.026034 0.003263 -0.010493 -0.003587 0.001427 -0.000580 13 14 15 16 17 18 1 H -0.000020 -0.000320 -0.002039 0.002996 -0.000906 0.003472 2 C -0.001240 -0.001403 0.018784 0.009658 -0.005194 0.003591 3 H -0.000172 -0.000107 0.003205 0.004820 -0.001383 0.001841 4 H -0.000111 -0.000060 -0.004202 -0.001827 0.000273 -0.002763 5 C -0.000407 0.005789 -0.281649 -0.156060 0.044416 0.000928 6 H -0.000014 0.001447 0.001338 0.013568 0.002999 0.019597 7 C -0.000719 -0.020165 -0.003315 -0.025077 0.008873 -0.258621 8 H -0.004752 -0.002577 -0.013784 0.024346 -0.025399 0.095299 9 C -0.013826 -0.008467 0.029764 0.011082 -0.002946 -0.048179 10 H -0.019140 -0.006009 -0.001392 0.001116 -0.000774 0.002738 11 C 0.418441 0.376997 0.005498 0.002513 0.002489 -0.023836 12 H -0.007569 0.010350 0.000683 0.000667 0.000833 -0.008872 13 H 0.378594 -0.002345 -0.000119 0.000102 0.000164 0.002522 14 H -0.002345 0.346808 0.000111 0.000263 -0.000105 0.006776 15 O -0.000119 0.000111 8.917273 -0.191573 0.033981 0.001053 16 O 0.000102 0.000263 -0.191573 8.535015 0.175841 0.000741 17 H 0.000164 -0.000105 0.033981 0.175841 0.549263 -0.003891 18 O 0.002522 0.006776 0.001053 0.000741 -0.003891 8.875884 19 O -0.000387 0.003269 0.001160 0.003427 -0.001014 -0.222113 20 H -0.000139 0.000560 0.001765 -0.002287 0.003083 0.038139 19 20 1 H 0.000214 -0.000160 2 C 0.000073 -0.003943 3 H 0.000332 -0.001236 4 H 0.000912 0.000575 5 C 0.004680 0.027939 6 H 0.003168 -0.009672 7 C -0.154977 0.026034 8 H 0.011177 0.003263 9 C 0.040550 -0.010493 10 H -0.007735 -0.003587 11 C -0.000136 0.001427 12 H -0.004146 -0.000580 13 H -0.000387 -0.000139 14 H 0.003269 0.000560 15 O 0.001160 0.001765 16 O 0.003427 -0.002287 17 H -0.001014 0.003083 18 O -0.222113 0.038139 19 O 8.571722 0.162401 20 H 0.162401 0.554850 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H -0.001804 0.004216 -0.000969 0.000895 -0.001986 -0.002069 2 C 0.004216 0.019139 -0.000413 0.001428 -0.012166 -0.007161 3 H -0.000969 -0.000413 0.001408 -0.000407 0.000852 0.001219 4 H 0.000895 0.001428 -0.000407 0.000288 -0.002299 -0.001483 5 C -0.001986 -0.012166 0.000852 -0.002299 0.036184 0.010951 6 H -0.002069 -0.007161 0.001219 -0.001483 0.010951 0.020060 7 C 0.002823 0.014622 -0.004174 0.001562 -0.037440 -0.026310 8 H 0.000176 0.006121 -0.003357 0.000622 -0.019371 -0.006015 9 C -0.000608 -0.014292 0.005510 0.000194 0.007576 0.005229 10 H -0.001228 -0.002954 -0.000093 -0.000034 0.003091 -0.004430 11 C 0.000191 -0.000528 -0.000623 -0.000127 -0.003609 -0.001678 12 H -0.000112 -0.001005 -0.000022 -0.000022 0.001528 0.000278 13 H 0.000268 0.000399 -0.000030 0.000005 -0.000833 -0.000326 14 H -0.000226 -0.000084 0.000026 -0.000005 0.000839 0.000402 15 O -0.000019 0.001543 -0.000101 0.000394 -0.000386 -0.002566 16 O 0.000038 -0.000311 0.000330 -0.000081 0.000914 0.000182 17 H -0.000021 -0.000048 0.000049 0.000008 0.000499 0.000114 18 O -0.000627 -0.000974 0.000628 -0.000309 0.020705 0.008312 19 O 0.000140 0.000322 -0.000163 0.000088 -0.005247 -0.002834 20 H 0.000053 0.000241 -0.000054 0.000032 0.000130 -0.000188 7 8 9 10 11 12 1 H 0.002823 0.000176 -0.000608 -0.001228 0.000191 -0.000112 2 C 0.014622 0.006121 -0.014292 -0.002954 -0.000528 -0.001005 3 H -0.004174 -0.003357 0.005510 -0.000093 -0.000623 -0.000022 4 H 0.001562 0.000622 0.000194 -0.000034 -0.000127 -0.000022 5 C -0.037440 -0.019371 0.007576 0.003091 -0.003609 0.001528 6 H -0.026310 -0.006015 0.005229 -0.004430 -0.001678 0.000278 7 C 0.059845 0.056795 -0.111485 0.027093 0.038650 0.002908 8 H 0.056795 0.061018 -0.054808 0.002881 0.002350 -0.001293 9 C -0.111485 -0.054808 1.415246 -0.059024 -0.117239 -0.014391 10 H 0.027093 0.002881 -0.059024 -0.063723 0.009950 0.000391 11 C 0.038650 0.002350 -0.117239 0.009950 -0.032395 0.004155 12 H 0.002908 -0.001293 -0.014391 0.000391 0.004155 0.000076 13 H 0.003408 -0.000170 -0.000193 0.000542 0.007081 0.001850 14 H -0.006412 -0.000780 -0.006313 -0.001205 0.016656 0.003236 15 O 0.001874 0.000244 0.000707 -0.000529 0.000093 -0.000084 16 O -0.001329 -0.002167 0.000952 0.000014 -0.000043 0.000031 17 H -0.000523 -0.000442 -0.000361 0.000077 0.000168 0.000017 18 O -0.057106 -0.019385 0.001639 -0.007287 0.001317 0.001413 19 O 0.009577 0.003252 -0.000026 0.002273 -0.000019 -0.000317 20 H 0.000238 0.000323 0.000349 -0.000072 -0.000420 -0.000047 13 14 15 16 17 18 1 H 0.000268 -0.000226 -0.000019 0.000038 -0.000021 -0.000627 2 C 0.000399 -0.000084 0.001543 -0.000311 -0.000048 -0.000974 3 H -0.000030 0.000026 -0.000101 0.000330 0.000049 0.000628 4 H 0.000005 -0.000005 0.000394 -0.000081 0.000008 -0.000309 5 C -0.000833 0.000839 -0.000386 0.000914 0.000499 0.020705 6 H -0.000326 0.000402 -0.002566 0.000182 0.000114 0.008312 7 C 0.003408 -0.006412 0.001874 -0.001329 -0.000523 -0.057106 8 H -0.000170 -0.000780 0.000244 -0.002167 -0.000442 -0.019385 9 C -0.000193 -0.006313 0.000707 0.000952 -0.000361 0.001639 10 H 0.000542 -0.001205 -0.000529 0.000014 0.000077 -0.007287 11 C 0.007081 0.016656 0.000093 -0.000043 0.000168 0.001317 12 H 0.001850 0.003236 -0.000084 0.000031 0.000017 0.001413 13 H 0.006768 -0.004520 0.000048 -0.000012 0.000003 -0.000269 14 H -0.004520 0.041859 -0.000024 0.000024 -0.000005 0.002015 15 O 0.000048 -0.000024 -0.001116 0.000102 0.000031 -0.000319 16 O -0.000012 0.000024 0.000102 0.001138 0.000572 0.000237 17 H 0.000003 -0.000005 0.000031 0.000572 -0.000891 0.000185 18 O -0.000269 0.002015 -0.000319 0.000237 0.000185 0.098579 19 O 0.000089 -0.000661 0.000535 -0.000141 0.000063 -0.002446 20 H 0.000016 -0.000088 -0.000282 0.000081 -0.000050 0.000198 19 20 1 H 0.000140 0.000053 2 C 0.000322 0.000241 3 H -0.000163 -0.000054 4 H 0.000088 0.000032 5 C -0.005247 0.000130 6 H -0.002834 -0.000188 7 C 0.009577 0.000238 8 H 0.003252 0.000323 9 C -0.000026 0.000349 10 H 0.002273 -0.000072 11 C -0.000019 -0.000420 12 H -0.000317 -0.000047 13 H 0.000089 0.000016 14 H -0.000661 -0.000088 15 O 0.000535 -0.000282 16 O -0.000141 0.000081 17 H 0.000063 -0.000050 18 O -0.002446 0.000198 19 O 0.001372 0.001095 20 H 0.001095 -0.000732 Mulliken charges and spin densities: 1 2 1 H 0.322780 -0.000869 2 C -1.243441 0.008095 3 H 0.262938 -0.000383 4 H 0.214060 0.000750 5 C 0.612152 -0.000069 6 H 0.408719 -0.008313 7 C 0.954243 -0.025384 8 H 0.402081 0.025993 9 C -0.783093 1.058663 10 H 0.454259 -0.094267 11 C -1.003454 -0.076070 12 H 0.249729 -0.001408 13 H 0.251138 0.014123 14 H 0.289188 0.044732 15 O -0.516542 0.000145 16 O -0.409331 0.000531 17 H 0.219396 -0.000553 18 O -0.484306 0.046508 19 O -0.412577 0.006952 20 H 0.212061 0.000822 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.443663 0.007593 5 C 1.020871 -0.008381 7 C 1.356324 0.000609 9 C -0.328834 0.964396 11 C -0.213399 -0.018623 15 O -0.516542 0.000145 16 O -0.189935 -0.000021 18 O -0.484306 0.046508 19 O -0.200516 0.007774 APT charges: 1 1 H 0.011744 2 C -0.013732 3 H 0.015421 4 H -0.004879 5 C 0.404649 6 H -0.022447 7 C 0.383965 8 H -0.022688 9 C -0.016131 10 H 0.006657 11 C 0.023615 12 H -0.003801 13 H -0.006057 14 H 0.005397 15 O -0.363138 16 O -0.286568 17 H 0.272811 18 O -0.370064 19 O -0.283272 20 H 0.268519 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 2 C 0.008554 5 C 0.382201 7 C 0.361277 9 C -0.009474 11 C 0.019154 15 O -0.363138 16 O -0.013757 18 O -0.370064 19 O -0.014753 Electronic spatial extent (au): = 1323.7552 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1820 Y= 1.7477 Z= -0.2305 Tot= 2.1224 Quadrupole moment (field-independent basis, Debye-Ang): XX= -59.4246 YY= -54.8109 ZZ= -52.1259 XY= 2.8071 XZ= 1.3808 YZ= -0.9996 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.9708 YY= 0.6429 ZZ= 3.3279 XY= 2.8071 XZ= 1.3808 YZ= -0.9996 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 15.5029 YYY= -15.3806 ZZZ= 1.4770 XYY= -14.6633 XXY= 0.9638 XXZ= -1.8050 XZZ= -5.9896 YZZ= -6.4108 YYZ= -1.2892 XYZ= -0.1631 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1012.7852 YYYY= -511.3618 ZZZZ= -175.8764 XXXY= -5.5334 XXXZ= 2.4081 YYYX= 16.7216 YYYZ= 1.9523 ZZZX= -5.3184 ZZZY= 0.8490 XXYY= -242.4648 XXZZ= -199.2404 YYZZ= -108.2917 XXYZ= -6.3675 YYXZ= -1.4981 ZZXY= 7.8040 N-N= 5.132166514748D+02 E-N=-2.193585562873D+03 KE= 4.950003057939D+02 Exact polarizability: 90.062 0.956 82.278 -0.466 -0.571 76.134 Approx polarizability: 85.416 1.201 85.432 -1.967 0.371 92.468 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00082 3.66098 1.30633 1.22117 2 C(13) 0.00297 3.34007 1.19182 1.11413 3 H(1) 0.00018 0.80708 0.28799 0.26921 4 H(1) 0.00026 1.17712 0.42002 0.39264 5 C(13) -0.00078 -0.87994 -0.31398 -0.29352 6 H(1) -0.00026 -1.17836 -0.42047 -0.39306 7 C(13) -0.01827 -20.53677 -7.32803 -6.85033 8 H(1) 0.01083 48.42878 17.28059 16.15410 9 C(13) 0.03497 39.31042 14.02693 13.11254 10 H(1) -0.01268 -56.66988 -20.22122 -18.90304 11 C(13) -0.02631 -29.57821 -10.55424 -9.86623 12 H(1) 0.00865 38.66902 13.79807 12.89860 13 H(1) 0.00605 27.04470 9.65022 9.02114 14 H(1) 0.02944 131.60003 46.95816 43.89704 15 O(17) -0.00052 0.31532 0.11252 0.10518 16 O(17) 0.00065 -0.39251 -0.14006 -0.13093 17 H(1) -0.00006 -0.25296 -0.09026 -0.08438 18 O(17) 0.05643 -34.20526 -12.20529 -11.40965 19 O(17) 0.00333 -2.01879 -0.72036 -0.67340 20 H(1) -0.00005 -0.22591 -0.08061 -0.07536 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.006243 0.001153 -0.007396 2 Atom 0.012847 -0.005855 -0.006991 3 Atom 0.003940 -0.002286 -0.001654 4 Atom 0.003172 -0.001589 -0.001584 5 Atom 0.013725 -0.006900 -0.006825 6 Atom 0.007506 -0.005697 -0.001809 7 Atom 0.010586 -0.008077 -0.002509 8 Atom 0.002615 -0.005312 0.002698 9 Atom -0.518166 0.798710 -0.280544 10 Atom -0.071798 0.009662 0.062136 11 Atom 0.002516 0.007464 -0.009980 12 Atom -0.000237 -0.007939 0.008175 13 Atom 0.015544 -0.008382 -0.007162 14 Atom 0.007064 0.000858 -0.007922 15 Atom 0.002064 -0.000617 -0.001446 16 Atom 0.007234 -0.003741 -0.003492 17 Atom 0.002655 -0.000809 -0.001846 18 Atom -0.084648 0.151322 -0.066674 19 Atom -0.003631 0.011914 -0.008283 20 Atom 0.000408 0.001472 -0.001880 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.007325 0.001155 -0.000977 2 Atom -0.001282 -0.003166 -0.000684 3 Atom -0.002396 -0.002061 0.000576 4 Atom -0.001924 0.001249 -0.000607 5 Atom 0.002073 0.001250 0.001533 6 Atom 0.000704 0.008195 0.001239 7 Atom 0.004029 -0.008074 -0.008981 8 Atom 0.003777 -0.014846 -0.002953 9 Atom -0.214285 -0.095853 0.601696 10 Atom -0.009846 -0.006129 -0.024853 11 Atom -0.008287 0.009100 0.005537 12 Atom -0.000679 0.011600 -0.003170 13 Atom 0.004783 0.003282 0.001320 14 Atom -0.011098 0.005530 -0.001803 15 Atom -0.000267 -0.000363 -0.000223 16 Atom 0.000835 -0.000237 -0.000590 17 Atom 0.001722 -0.001858 -0.000929 18 Atom 0.108933 -0.055138 -0.115064 19 Atom 0.007393 -0.001378 0.005961 20 Atom 0.004762 0.001952 0.002182 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0075 -4.013 -1.432 -1.338 -0.0434 0.0756 0.9962 1 H(1) Bbb -0.0041 -2.162 -0.771 -0.721 0.5821 0.8123 -0.0363 Bcc 0.0116 6.174 2.203 2.060 0.8120 -0.5783 0.0793 Baa -0.0079 -1.057 -0.377 -0.352 0.1625 0.4076 0.8986 2 C(13) Bbb -0.0055 -0.743 -0.265 -0.248 -0.0074 0.9111 -0.4120 Bcc 0.0134 1.799 0.642 0.600 0.9867 -0.0603 -0.1511 Baa -0.0031 -1.663 -0.593 -0.555 0.3533 0.9260 0.1332 3 H(1) Bbb -0.0023 -1.219 -0.435 -0.407 0.2278 -0.2233 0.9478 Bcc 0.0054 2.882 1.029 0.961 0.9073 -0.3045 -0.2899 Baa -0.0023 -1.240 -0.443 -0.414 0.2416 0.9097 0.3377 4 H(1) Bbb -0.0019 -0.991 -0.354 -0.331 -0.3231 -0.2528 0.9120 Bcc 0.0042 2.232 0.796 0.744 0.9150 -0.3295 0.2329 Baa -0.0084 -1.129 -0.403 -0.377 -0.0300 0.7311 -0.6816 5 C(13) Bbb -0.0056 -0.753 -0.269 -0.251 -0.1194 0.6744 0.7286 Bcc 0.0140 1.882 0.672 0.628 0.9924 0.1032 0.0671 Baa -0.0070 -3.734 -1.332 -1.245 -0.4057 -0.5056 0.7615 6 H(1) Bbb -0.0054 -2.860 -1.021 -0.954 -0.3067 0.8601 0.4077 Bcc 0.0124 6.594 2.353 2.200 0.8610 0.0682 0.5040 Baa -0.0148 -1.987 -0.709 -0.663 0.0727 0.7822 0.6188 7 C(13) Bbb -0.0021 -0.275 -0.098 -0.092 0.5683 -0.5424 0.6188 Bcc 0.0169 2.262 0.807 0.755 0.8196 0.3067 -0.4839 Baa -0.0122 -6.534 -2.331 -2.179 0.7155 -0.0950 0.6921 8 H(1) Bbb -0.0062 -3.313 -1.182 -1.105 -0.0702 0.9759 0.2066 Bcc 0.0185 9.847 3.514 3.285 0.6950 0.1964 -0.6916 Baa -0.5522 -74.100 -26.441 -24.717 0.9880 0.1074 0.1107 9 C(13) Bbb -0.5491 -73.689 -26.294 -24.580 -0.0567 -0.4145 0.9083 Bcc 1.1013 147.789 52.735 49.297 -0.1435 0.9037 0.4034 Baa -0.0736 -39.271 -14.013 -13.099 0.9880 0.1377 0.0698 10 H(1) Bbb 0.0015 0.819 0.292 0.273 -0.1537 0.9196 0.3616 Bcc 0.0721 38.452 13.721 12.826 -0.0144 -0.3680 0.9297 Baa -0.0179 -2.403 -0.857 -0.801 -0.4938 -0.3363 0.8019 11 C(13) Bbb 0.0042 0.565 0.202 0.188 0.6052 0.5293 0.5946 Bcc 0.0137 1.838 0.656 0.613 -0.6244 0.7790 -0.0578 Baa -0.0096 -5.117 -1.826 -1.707 -0.5411 0.6927 0.4769 12 H(1) Bbb -0.0071 -3.778 -1.348 -1.260 0.6230 0.7111 -0.3259 Bcc 0.0167 8.895 3.174 2.967 0.5649 -0.1207 0.8163 Baa -0.0095 -5.091 -1.816 -1.698 -0.1345 0.9334 -0.3326 13 H(1) Bbb -0.0074 -3.961 -1.413 -1.321 -0.1965 0.3038 0.9322 Bcc 0.0170 9.052 3.230 3.019 0.9712 0.1907 0.1426 Baa -0.0104 -5.538 -1.976 -1.847 -0.4717 -0.3350 0.8156 14 H(1) Bbb -0.0063 -3.382 -1.207 -1.128 0.3965 0.7456 0.5356 Bcc 0.0167 8.920 3.183 2.975 0.7876 -0.5760 0.2189 Baa -0.0016 0.112 0.040 0.037 0.1156 0.2616 0.9582 15 O(17) Bbb -0.0006 0.041 0.015 0.014 0.0604 0.9611 -0.2696 Bcc 0.0021 -0.154 -0.055 -0.051 0.9915 -0.0890 -0.0953 Baa -0.0042 0.307 0.110 0.102 -0.0450 0.7921 0.6088 16 O(17) Bbb -0.0031 0.222 0.079 0.074 0.0674 -0.6056 0.7929 Bcc 0.0073 -0.529 -0.189 -0.176 0.9967 0.0767 -0.0261 Baa -0.0026 -1.381 -0.493 -0.461 0.2511 0.2457 0.9362 17 H(1) Bbb -0.0015 -0.801 -0.286 -0.267 -0.4257 0.8967 -0.1211 Bcc 0.0041 2.182 0.779 0.728 0.8693 0.3682 -0.3298 Baa -0.1327 9.600 3.426 3.202 0.8620 -0.1324 0.4893 18 O(17) Bbb -0.1131 8.184 2.920 2.730 -0.3703 0.4947 0.7862 Bcc 0.2458 -17.784 -6.346 -5.932 0.3461 0.8589 -0.3774 Baa -0.0116 0.843 0.301 0.281 0.4640 -0.3514 0.8132 19 O(17) Bbb -0.0043 0.310 0.111 0.104 0.8209 -0.1745 -0.5438 Bcc 0.0159 -1.153 -0.411 -0.385 0.3330 0.9198 0.2074 Baa -0.0039 -2.055 -0.733 -0.685 0.7454 -0.6666 -0.0004 20 H(1) Bbb -0.0029 -1.534 -0.547 -0.512 -0.2144 -0.2403 0.9467 Bcc 0.0067 3.589 1.281 1.197 0.6312 0.7056 0.3220 --------------------------------------------------------------------------------- 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 --- -0.0012 -0.0007 -0.0005 2.9036 6.4675 10.1541 Low frequencies --- 43.3042 79.8929 101.3882 Diagonal vibrational polarizability: 24.6702000 45.5153772 13.4238570 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 -- 43.2414 79.8752 101.3819 Red. masses -- 2.4207 2.4893 1.3889 Frc consts -- 0.0027 0.0094 0.0084 IR Inten -- 0.2387 2.8549 2.1356 Atom AN X Y Z X Y Z X Y Z 1 1 0.10 -0.04 -0.03 -0.05 0.05 0.26 0.03 0.00 0.08 2 6 0.08 0.00 0.00 -0.04 0.01 0.15 0.02 0.00 0.05 3 1 0.12 0.02 0.01 -0.08 -0.11 0.15 0.01 -0.03 0.05 4 1 0.07 0.02 0.02 -0.02 0.06 0.15 0.03 0.03 0.05 5 6 0.02 -0.02 0.00 0.02 0.06 0.02 0.02 0.01 0.00 6 1 -0.02 -0.04 -0.01 0.03 0.17 0.02 0.02 0.04 0.00 7 6 0.02 -0.06 -0.03 0.03 0.04 0.00 0.02 -0.01 0.00 8 1 0.04 -0.08 -0.03 0.09 0.10 -0.01 0.04 0.01 -0.01 9 6 0.02 -0.07 -0.04 0.03 -0.05 -0.08 0.02 -0.04 -0.03 10 1 0.08 -0.32 -0.13 0.02 -0.18 -0.13 0.02 -0.14 -0.07 11 6 -0.03 0.22 0.13 0.04 0.02 -0.07 0.03 0.09 -0.02 12 1 -0.11 0.60 0.09 0.11 0.48 -0.10 -0.07 -0.39 0.00 13 1 -0.02 0.12 -0.07 0.14 -0.23 -0.40 -0.18 0.47 0.32 14 1 0.02 0.16 0.52 -0.14 -0.13 0.32 0.38 0.31 -0.41 15 8 -0.02 0.02 0.03 0.05 0.01 -0.09 0.02 0.01 -0.03 16 8 0.02 0.03 0.05 -0.02 -0.10 -0.12 -0.01 -0.02 -0.04 17 1 0.00 0.00 0.02 0.06 -0.02 -0.11 0.01 0.01 -0.03 18 8 -0.01 -0.07 -0.07 -0.03 0.04 0.08 -0.02 -0.01 0.03 19 8 -0.09 -0.05 -0.08 -0.06 -0.03 0.11 -0.07 -0.05 0.04 20 1 -0.10 -0.03 -0.03 -0.06 0.08 0.07 -0.08 0.02 0.05 4 5 6 A A A Frequencies -- 136.9445 169.1696 199.3427 Red. masses -- 4.8956 4.0797 2.1404 Frc consts -- 0.0541 0.0688 0.0501 IR Inten -- 3.8533 13.2624 3.0495 Atom AN X Y Z X Y Z X Y Z 1 1 -0.15 0.07 -0.13 -0.03 -0.05 -0.08 0.33 -0.09 0.26 2 6 -0.10 0.01 -0.13 0.00 -0.09 -0.04 0.14 0.06 -0.07 3 1 -0.13 0.03 -0.14 -0.01 -0.03 -0.04 -0.20 0.04 -0.17 4 1 -0.10 -0.08 -0.16 -0.01 -0.17 -0.06 0.42 0.26 -0.33 5 6 0.01 0.04 -0.06 0.08 -0.08 0.05 0.01 -0.01 0.01 6 1 0.02 0.00 -0.05 0.14 -0.10 0.07 0.06 -0.07 0.03 7 6 0.01 0.09 -0.03 0.06 -0.03 0.09 -0.04 -0.04 0.07 8 1 -0.02 0.11 -0.04 0.02 -0.09 0.11 -0.09 -0.07 0.07 9 6 0.06 0.04 0.03 0.02 0.13 0.12 -0.08 0.06 0.07 10 1 0.15 0.07 0.04 -0.11 0.42 0.22 -0.19 0.26 0.15 11 6 -0.01 -0.09 0.13 0.11 0.05 -0.07 0.00 0.06 -0.08 12 1 -0.10 -0.16 0.13 0.30 0.14 -0.05 0.14 0.11 -0.07 13 1 0.07 -0.11 0.25 0.12 -0.04 -0.24 -0.03 0.03 -0.21 14 1 -0.06 -0.10 0.09 -0.03 0.00 -0.06 -0.05 0.04 -0.09 15 8 0.07 -0.03 0.01 0.09 -0.10 0.00 -0.06 0.06 -0.01 16 8 0.27 -0.17 0.05 -0.18 0.08 -0.07 0.05 -0.12 0.00 17 1 0.45 -0.05 -0.06 -0.27 0.11 0.16 0.10 -0.14 -0.14 18 8 -0.02 0.09 -0.01 0.13 -0.03 0.00 -0.03 -0.04 0.03 19 8 -0.30 0.04 -0.01 -0.23 0.03 -0.06 -0.01 -0.03 0.02 20 1 -0.35 0.22 0.11 -0.30 0.11 0.19 -0.01 0.01 -0.02 7 8 9 A A A Frequencies -- 219.1284 237.2079 279.2420 Red. masses -- 1.2164 3.0925 3.7209 Frc consts -- 0.0344 0.1025 0.1709 IR Inten -- 2.0744 2.3212 0.7217 Atom AN X Y Z X Y Z X Y Z 1 1 -0.07 0.06 -0.56 0.04 -0.03 0.31 0.35 -0.16 0.01 2 6 0.06 0.03 -0.01 0.01 -0.03 0.12 0.19 0.03 0.01 3 1 0.57 0.23 0.14 -0.03 -0.23 0.12 0.23 0.09 0.02 4 1 -0.28 -0.16 0.35 0.05 0.13 0.14 0.25 0.23 0.02 5 6 0.00 0.01 0.00 -0.02 0.00 -0.08 -0.04 -0.04 0.00 6 1 0.00 0.02 0.00 -0.09 0.08 -0.10 -0.13 -0.09 -0.01 7 6 -0.01 -0.01 0.01 0.00 -0.01 -0.13 0.03 0.06 -0.08 8 1 -0.03 -0.03 0.01 -0.06 -0.03 -0.12 0.08 0.14 -0.09 9 6 -0.03 0.03 0.03 -0.03 0.16 0.00 0.01 0.05 -0.13 10 1 -0.06 0.15 0.07 -0.03 0.62 0.17 0.14 -0.20 -0.23 11 6 -0.01 0.02 -0.02 -0.08 -0.01 0.05 -0.11 -0.07 0.06 12 1 0.04 0.03 -0.01 -0.15 -0.04 0.04 -0.32 -0.13 0.04 13 1 -0.01 0.00 -0.05 0.02 -0.08 0.13 0.01 -0.10 0.26 14 1 -0.03 0.01 -0.02 -0.20 -0.05 0.05 -0.15 -0.08 0.07 15 8 -0.02 0.03 -0.02 -0.01 0.01 -0.03 -0.07 -0.03 0.04 16 8 0.01 -0.06 -0.02 0.06 0.10 0.00 -0.17 -0.15 0.01 17 1 0.03 -0.06 -0.07 0.07 0.11 0.01 -0.09 -0.06 0.05 18 8 -0.01 -0.01 0.01 0.09 0.01 -0.04 0.19 0.10 0.02 19 8 0.00 -0.04 0.02 -0.02 -0.23 0.06 -0.04 0.07 0.02 20 1 0.00 0.00 0.00 -0.04 -0.20 0.12 -0.08 0.03 0.21 10 11 12 A A A Frequencies -- 328.6910 371.7555 399.3732 Red. masses -- 4.9461 3.1832 5.3281 Frc consts -- 0.3148 0.2592 0.5007 IR Inten -- 1.7600 8.6047 8.9491 Atom AN X Y Z X Y Z X Y Z 1 1 -0.25 0.23 -0.09 0.18 -0.14 0.07 0.10 0.09 -0.08 2 6 -0.17 0.13 -0.11 0.08 -0.04 0.02 0.03 0.18 -0.03 3 1 -0.36 0.23 -0.17 0.15 -0.11 0.05 -0.07 0.39 -0.08 4 1 -0.12 -0.08 -0.28 0.09 0.16 0.10 0.13 0.15 -0.18 5 6 -0.03 0.11 0.08 -0.04 -0.04 -0.08 0.05 0.11 0.14 6 1 -0.10 0.05 0.07 -0.16 -0.07 -0.10 0.07 0.12 0.14 7 6 0.09 0.03 -0.05 0.02 0.03 -0.12 0.01 0.04 0.02 8 1 0.15 -0.08 -0.01 -0.02 0.11 -0.14 0.14 -0.09 0.08 9 6 0.16 0.02 0.02 0.12 0.00 0.00 -0.10 0.07 -0.06 10 1 0.20 0.12 0.05 0.08 0.65 0.24 -0.11 -0.06 -0.11 11 6 0.18 0.00 0.05 0.14 0.03 0.03 -0.17 0.00 -0.02 12 1 0.18 0.02 0.05 0.13 0.07 0.03 -0.27 -0.07 -0.03 13 1 0.18 0.00 0.03 0.11 0.05 0.01 -0.08 -0.05 0.09 14 1 0.17 0.00 0.06 0.19 0.04 0.09 -0.25 -0.03 -0.04 15 8 -0.10 0.15 0.08 0.00 -0.11 0.06 0.33 -0.15 0.10 16 8 -0.17 -0.15 0.04 -0.08 -0.05 0.05 -0.07 -0.03 -0.01 17 1 -0.12 -0.15 -0.05 0.01 0.07 0.14 0.00 0.17 0.29 18 8 0.07 -0.01 -0.09 -0.24 0.08 -0.03 -0.14 -0.02 -0.09 19 8 0.03 -0.22 0.00 0.02 0.04 0.02 0.03 -0.14 -0.02 20 1 0.03 -0.14 -0.02 0.06 0.00 -0.15 0.06 0.01 -0.21 13 14 15 A A A Frequencies -- 447.9902 467.4930 507.1300 Red. masses -- 1.6394 1.1290 1.0927 Frc consts -- 0.1939 0.1454 0.1656 IR Inten -- 19.1797 31.6719 174.4905 Atom AN X Y Z X Y Z X Y Z 1 1 -0.09 0.07 -0.03 0.00 0.03 -0.01 -0.02 0.02 0.01 2 6 -0.03 0.00 -0.02 -0.01 0.04 0.00 0.00 -0.01 0.00 3 1 -0.08 0.03 -0.04 -0.01 0.06 0.00 0.00 -0.03 0.00 4 1 -0.02 -0.12 -0.07 0.00 0.03 -0.01 0.00 -0.03 0.00 5 6 0.04 0.01 0.04 -0.01 0.02 0.01 0.03 0.00 0.00 6 1 0.05 0.01 0.05 0.01 0.02 0.01 0.03 -0.02 0.00 7 6 0.05 -0.05 0.00 -0.01 -0.01 0.01 0.00 0.01 0.00 8 1 0.15 0.01 0.00 0.01 -0.01 0.01 0.00 0.01 0.00 9 6 0.00 -0.12 -0.12 -0.01 -0.06 0.00 0.00 0.01 -0.01 10 1 -0.17 0.75 0.21 -0.05 0.15 0.08 0.00 0.01 -0.01 11 6 -0.07 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 12 1 -0.28 0.05 -0.02 0.00 0.03 0.00 -0.03 -0.01 0.00 13 1 -0.09 0.06 0.12 -0.04 0.03 -0.02 0.01 -0.01 0.02 14 1 0.07 0.02 0.17 0.06 0.02 0.04 -0.02 0.00 0.00 15 8 0.01 0.05 0.00 0.01 0.00 -0.01 0.03 0.01 0.01 16 8 0.00 0.00 0.00 -0.01 -0.02 -0.02 0.02 0.01 0.01 17 1 -0.08 -0.10 -0.05 0.35 0.37 0.13 -0.54 -0.59 -0.20 18 8 0.03 -0.03 0.05 0.01 -0.01 0.01 -0.03 0.02 -0.01 19 8 0.00 0.05 0.01 0.00 0.04 -0.03 -0.01 0.02 0.00 20 1 0.00 0.25 -0.08 -0.02 -0.72 0.39 -0.02 -0.50 0.24 16 17 18 A A A Frequencies -- 534.3162 651.9347 703.1918 Red. masses -- 2.9759 3.2348 5.2829 Frc consts -- 0.5006 0.8100 1.5391 IR Inten -- 47.3711 5.8987 2.1128 Atom AN X Y Z X Y Z X Y Z 1 1 0.17 -0.06 -0.04 0.16 -0.22 -0.18 0.17 -0.34 -0.13 2 6 -0.03 0.18 0.02 -0.04 0.05 0.02 0.05 -0.17 0.01 3 1 0.04 0.32 0.03 -0.07 0.48 -0.01 0.05 0.10 -0.01 4 1 0.05 0.42 0.02 0.11 0.10 -0.15 0.13 -0.17 -0.10 5 6 -0.17 0.05 -0.03 -0.13 -0.07 0.17 -0.02 -0.08 0.21 6 1 -0.20 0.16 -0.05 -0.03 0.10 0.18 0.26 -0.10 0.27 7 6 -0.10 0.00 -0.01 0.10 -0.05 0.04 -0.04 0.22 0.18 8 1 -0.18 -0.01 -0.02 0.36 -0.03 0.06 0.12 0.01 0.26 9 6 -0.01 -0.16 0.06 0.09 0.16 -0.11 -0.02 -0.15 0.00 10 1 -0.03 0.14 0.17 0.10 0.04 -0.15 -0.13 0.14 0.11 11 6 0.07 -0.01 0.01 0.05 0.02 0.01 0.00 -0.04 0.00 12 1 0.18 0.09 0.02 -0.16 -0.08 0.00 -0.02 0.09 -0.01 13 1 -0.10 0.10 -0.14 0.26 -0.11 0.24 -0.16 0.11 -0.06 14 1 0.24 0.05 0.06 -0.13 -0.06 0.02 0.24 0.04 0.13 15 8 0.02 -0.16 -0.03 -0.12 -0.10 -0.09 -0.08 0.00 -0.05 16 8 0.05 0.05 -0.01 0.08 0.07 -0.05 0.05 0.04 -0.05 17 1 -0.31 -0.29 -0.04 0.02 -0.01 -0.10 0.08 0.06 -0.08 18 8 0.13 0.01 0.00 -0.07 -0.08 0.05 0.00 0.27 -0.19 19 8 -0.01 -0.01 0.00 0.00 0.03 0.00 0.01 -0.14 -0.02 20 1 -0.03 0.20 0.01 0.01 -0.11 0.00 0.01 -0.04 -0.08 19 20 21 A A A Frequencies -- 842.9035 891.5546 952.3440 Red. masses -- 2.7658 4.2653 2.1020 Frc consts -- 1.1578 1.9975 1.1233 IR Inten -- 18.5925 9.7211 29.2822 Atom AN X Y Z X Y Z X Y Z 1 1 -0.05 0.19 0.21 -0.30 0.59 0.12 0.02 -0.06 -0.07 2 6 -0.01 0.08 -0.04 0.04 0.17 0.03 0.01 -0.02 0.02 3 1 0.18 -0.40 0.04 -0.15 -0.02 -0.02 -0.04 0.14 0.00 4 1 -0.17 0.32 0.28 -0.07 -0.19 0.00 0.07 -0.09 -0.09 5 6 0.04 0.03 -0.12 0.19 0.00 -0.02 0.03 0.02 0.01 6 1 0.25 -0.24 -0.05 0.32 0.01 0.01 0.00 0.15 -0.01 7 6 0.02 0.19 0.20 0.10 -0.17 0.00 0.09 0.12 -0.06 8 1 0.02 0.13 0.22 0.17 -0.25 0.03 0.22 0.28 -0.09 9 6 0.04 0.01 -0.07 -0.01 -0.02 0.05 0.03 -0.05 0.05 10 1 -0.14 0.08 -0.04 -0.01 -0.07 0.04 0.31 0.08 0.11 11 6 0.02 0.00 -0.03 -0.07 0.00 -0.01 -0.13 0.02 0.04 12 1 -0.26 0.00 -0.05 0.03 -0.01 0.00 0.42 -0.06 0.10 13 1 0.15 -0.02 0.20 -0.11 0.01 -0.10 -0.29 -0.01 -0.40 14 1 0.00 -0.03 0.12 -0.06 0.01 -0.07 -0.19 0.06 -0.33 15 8 -0.06 -0.08 -0.03 -0.15 -0.17 -0.13 -0.03 -0.03 -0.05 16 8 -0.02 0.00 0.06 -0.02 0.00 0.12 -0.01 0.00 0.05 17 1 -0.01 -0.02 0.01 0.01 0.00 0.06 0.00 -0.02 -0.03 18 8 -0.01 -0.08 0.05 -0.01 0.13 -0.13 -0.02 -0.02 0.11 19 8 0.01 -0.07 -0.09 -0.01 0.04 0.10 0.01 -0.04 -0.10 20 1 -0.01 -0.04 -0.05 0.01 0.00 0.04 -0.02 -0.01 -0.01 22 23 24 A A A Frequencies -- 967.0571 984.6358 1001.6423 Red. masses -- 2.1707 3.0298 1.4823 Frc consts -- 1.1961 1.7307 0.8762 IR Inten -- 8.8436 4.0397 2.0752 Atom AN X Y Z X Y Z X Y Z 1 1 0.06 -0.05 0.16 -0.30 0.55 0.10 0.05 -0.09 0.00 2 6 -0.06 0.04 -0.07 0.09 0.11 0.04 -0.02 -0.01 -0.01 3 1 0.19 -0.27 0.04 -0.22 -0.01 -0.04 0.05 0.00 0.01 4 1 -0.15 0.44 0.24 -0.02 -0.39 -0.05 -0.01 0.11 0.02 5 6 -0.05 -0.04 -0.01 0.05 -0.09 0.04 0.00 0.00 -0.01 6 1 -0.04 -0.36 0.02 -0.11 -0.26 0.03 -0.01 0.01 -0.01 7 6 0.13 -0.02 0.03 -0.06 0.02 -0.05 0.07 0.02 -0.02 8 1 0.36 -0.12 0.08 -0.15 0.18 -0.11 0.13 -0.01 0.00 9 6 0.02 -0.05 0.04 -0.02 0.04 -0.01 0.01 0.09 0.06 10 1 0.10 0.02 0.07 0.05 -0.01 -0.03 0.10 -0.07 0.00 11 6 -0.09 0.03 0.02 0.02 -0.05 0.01 -0.05 -0.13 -0.05 12 1 0.20 -0.08 0.05 0.01 0.10 -0.01 -0.19 0.33 -0.09 13 1 -0.10 -0.05 -0.19 -0.11 0.08 -0.03 -0.47 0.29 -0.13 14 1 -0.21 0.02 -0.22 0.22 0.02 0.10 0.57 0.06 0.31 15 8 -0.02 0.02 0.12 -0.08 -0.06 0.16 0.00 0.00 -0.01 16 8 0.04 0.01 -0.13 0.06 0.02 -0.19 0.00 0.00 0.01 17 1 -0.03 0.00 -0.03 -0.04 0.02 0.02 0.00 -0.01 -0.01 18 8 0.00 0.00 -0.07 -0.01 0.04 0.10 -0.01 -0.04 -0.01 19 8 -0.01 0.03 0.06 0.01 -0.05 -0.10 0.00 0.01 0.02 20 1 0.02 -0.02 0.00 -0.02 0.02 -0.02 0.01 -0.01 -0.01 25 26 27 A A A Frequencies -- 1020.2868 1065.9808 1124.7100 Red. masses -- 5.6980 2.2397 2.8749 Frc consts -- 3.4948 1.4995 2.1427 IR Inten -- 13.0683 5.6131 6.6029 Atom AN X Y Z X Y Z X Y Z 1 1 0.14 -0.23 0.04 0.06 -0.18 -0.18 0.04 -0.05 0.05 2 6 -0.10 0.02 -0.04 -0.01 -0.06 0.05 0.07 -0.11 -0.10 3 1 0.17 -0.05 0.05 -0.08 0.28 0.00 0.14 -0.47 -0.06 4 1 -0.10 0.48 0.16 0.15 -0.13 -0.18 -0.02 -0.15 0.01 5 6 -0.04 -0.04 -0.03 0.05 0.10 -0.11 -0.03 0.30 0.03 6 1 0.01 -0.10 -0.02 -0.28 0.37 -0.19 -0.01 0.43 0.03 7 6 0.12 -0.30 0.02 0.12 0.03 0.04 -0.02 -0.08 0.02 8 1 0.16 -0.03 -0.03 -0.18 -0.02 0.02 0.47 -0.14 0.10 9 6 -0.01 0.01 0.08 0.05 -0.06 0.12 -0.09 0.04 -0.07 10 1 -0.28 -0.16 0.01 -0.23 -0.11 0.11 -0.09 0.02 -0.08 11 6 0.00 0.00 -0.05 -0.04 0.04 -0.11 0.04 -0.03 0.07 12 1 -0.26 0.02 -0.07 -0.44 -0.05 -0.14 0.26 0.03 0.09 13 1 0.07 0.01 0.16 0.13 -0.02 0.18 -0.03 0.00 -0.04 14 1 0.01 -0.03 0.14 -0.19 -0.06 0.09 0.13 0.03 -0.02 15 8 0.06 0.06 -0.04 -0.08 -0.04 0.09 -0.07 -0.08 0.05 16 8 -0.01 -0.01 0.04 0.02 0.00 -0.07 0.02 0.00 -0.04 17 1 0.02 0.01 0.00 -0.04 0.00 0.04 -0.06 -0.01 0.08 18 8 -0.04 0.30 0.22 0.00 0.00 -0.01 0.00 0.02 0.03 19 8 0.03 -0.12 -0.24 0.00 0.00 0.00 0.01 -0.01 -0.02 20 1 -0.08 0.08 0.08 -0.01 -0.02 0.04 -0.02 0.01 0.08 28 29 30 A A A Frequencies -- 1152.5195 1164.6051 1198.7086 Red. masses -- 2.2192 1.8923 2.5871 Frc consts -- 1.7368 1.5122 2.1902 IR Inten -- 7.7916 1.7473 9.8555 Atom AN X Y Z X Y Z X Y Z 1 1 0.18 -0.38 -0.15 0.04 -0.07 0.02 -0.12 0.16 -0.13 2 6 -0.13 0.00 0.06 -0.01 -0.02 -0.02 0.06 0.00 0.07 3 1 0.09 0.44 0.10 0.07 -0.09 0.00 -0.23 0.16 -0.04 4 1 0.10 0.35 -0.08 -0.02 0.04 0.03 0.09 -0.28 -0.12 5 6 0.20 -0.01 -0.08 0.01 0.06 0.03 -0.12 -0.04 -0.17 6 1 0.38 0.03 -0.04 0.24 0.04 0.09 -0.46 0.08 -0.26 7 6 -0.04 -0.03 0.03 -0.13 -0.08 0.05 0.05 -0.06 0.22 8 1 -0.17 0.02 -0.01 -0.38 -0.19 0.06 -0.05 -0.20 0.26 9 6 -0.06 0.04 -0.11 0.18 0.01 -0.01 0.05 0.05 -0.12 10 1 -0.04 0.06 -0.11 0.76 0.13 0.03 0.10 0.10 -0.10 11 6 0.03 -0.03 0.08 -0.09 0.03 -0.07 -0.05 -0.03 0.07 12 1 0.30 0.03 0.10 -0.16 0.01 -0.08 0.27 0.06 0.09 13 1 -0.07 -0.01 -0.10 -0.08 0.01 -0.08 -0.17 -0.01 -0.20 14 1 0.13 0.04 -0.07 -0.07 0.01 -0.04 0.12 0.07 -0.15 15 8 -0.05 -0.01 0.07 -0.01 -0.01 0.02 0.05 0.04 0.00 16 8 0.00 -0.01 -0.03 0.01 0.00 -0.01 -0.01 -0.01 0.01 17 1 -0.03 0.01 0.07 -0.01 0.02 0.06 0.01 0.00 -0.02 18 8 0.00 0.01 0.00 0.01 0.02 0.01 -0.01 0.04 -0.02 19 8 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.01 0.00 20 1 -0.01 0.01 0.01 -0.01 0.02 0.03 0.00 -0.01 0.01 31 32 33 A A A Frequencies -- 1271.1919 1340.8476 1366.1721 Red. masses -- 1.3530 1.2424 1.3347 Frc consts -- 1.2882 1.3160 1.4678 IR Inten -- 3.5069 11.7342 2.5537 Atom AN X Y Z X Y Z X Y Z 1 1 -0.03 -0.01 -0.15 -0.01 0.04 0.08 0.04 -0.08 -0.14 2 6 0.01 0.00 0.07 -0.01 0.00 -0.04 0.01 0.00 0.04 3 1 -0.11 0.15 0.02 0.04 -0.02 -0.02 -0.08 -0.04 0.01 4 1 0.10 -0.11 -0.11 -0.06 0.11 0.08 0.05 -0.15 -0.07 5 6 -0.04 0.00 -0.10 0.04 -0.05 0.02 -0.07 0.10 -0.01 6 1 0.34 -0.20 -0.01 -0.26 0.38 -0.08 0.32 -0.50 0.12 7 6 -0.08 0.00 0.00 -0.03 -0.06 0.08 0.03 -0.07 0.02 8 1 0.74 0.03 0.08 0.15 0.77 -0.16 -0.20 0.60 -0.22 9 6 -0.04 -0.01 0.05 -0.03 0.00 0.01 0.05 0.01 0.00 10 1 0.33 0.02 0.06 0.23 0.04 0.02 -0.27 -0.03 -0.02 11 6 0.02 0.02 -0.04 0.00 0.01 -0.02 -0.02 -0.01 0.02 12 1 -0.08 -0.04 -0.04 0.04 -0.04 -0.01 -0.02 0.04 0.01 13 1 0.10 0.01 0.13 0.06 -0.01 0.08 -0.07 0.00 -0.08 14 1 -0.03 -0.04 0.12 0.03 0.00 0.09 -0.01 0.01 -0.09 15 8 0.01 0.01 0.02 0.00 0.01 0.00 0.00 -0.01 0.00 16 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.02 -0.02 0.01 -0.02 0.00 0.07 -0.02 -0.01 0.04 18 8 0.01 0.00 0.00 0.01 0.00 -0.05 0.00 -0.01 -0.03 19 8 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.01 20 1 0.00 0.01 -0.02 0.02 -0.05 -0.06 0.00 -0.01 -0.01 34 35 36 A A A Frequencies -- 1390.3460 1405.8206 1415.6609 Red. masses -- 1.2359 1.2528 1.2788 Frc consts -- 1.4076 1.4588 1.5100 IR Inten -- 10.3257 2.7242 35.0807 Atom AN X Y Z X Y Z X Y Z 1 1 -0.11 0.16 0.04 -0.08 0.09 0.01 -0.37 0.39 0.16 2 6 0.04 -0.02 -0.02 0.02 -0.03 0.00 0.03 -0.14 -0.02 3 1 -0.10 0.07 -0.07 -0.06 0.08 -0.03 -0.02 0.52 -0.07 4 1 -0.05 0.11 0.13 0.00 0.07 0.07 0.08 0.44 0.17 5 6 -0.08 -0.07 -0.03 -0.05 0.01 -0.01 0.00 0.05 0.01 6 1 0.61 0.59 0.08 0.26 0.05 0.06 -0.10 -0.23 0.01 7 6 0.01 0.00 -0.01 0.07 0.01 -0.01 0.00 0.00 0.00 8 1 -0.01 0.03 -0.02 -0.22 -0.04 -0.03 0.00 0.03 -0.01 9 6 0.04 0.00 0.00 -0.04 0.00 0.00 -0.01 0.00 0.00 10 1 -0.23 -0.03 -0.01 0.11 0.00 0.01 0.06 0.01 0.00 11 6 0.01 -0.01 0.02 -0.09 0.03 -0.05 0.02 0.00 0.01 12 1 -0.12 0.09 0.00 0.41 -0.26 0.04 -0.07 0.04 -0.01 13 1 -0.11 0.06 -0.10 0.33 -0.29 0.18 -0.05 0.07 -0.01 14 1 -0.10 -0.02 -0.15 0.43 0.13 0.37 -0.09 -0.03 -0.05 15 8 0.00 0.01 0.04 0.00 0.00 0.01 0.00 0.00 -0.02 16 8 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.03 -0.01 0.05 0.02 0.00 -0.05 -0.02 0.00 0.05 18 8 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 19 8 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.00 20 1 0.04 -0.08 -0.15 0.01 -0.02 -0.03 -0.05 0.11 0.21 37 38 39 A A A Frequencies -- 1425.5004 1433.9754 1438.5774 Red. masses -- 1.1427 1.7719 1.1278 Frc consts -- 1.3682 2.1467 1.3751 IR Inten -- 101.6540 3.1092 15.7778 Atom AN X Y Z X Y Z X Y Z 1 1 -0.05 0.05 0.02 -0.06 0.06 0.08 -0.03 0.02 -0.01 2 6 0.00 -0.02 0.00 -0.01 -0.02 -0.01 0.00 -0.01 0.00 3 1 0.03 0.08 0.00 0.10 0.11 0.02 -0.01 0.04 0.00 4 1 0.03 0.06 0.00 0.04 0.08 -0.03 0.02 0.04 0.00 5 6 0.01 0.03 0.00 0.05 -0.01 0.01 0.00 0.02 0.00 6 1 -0.05 -0.08 0.00 -0.20 -0.03 -0.05 -0.08 -0.13 -0.01 7 6 0.00 -0.02 0.00 -0.14 0.00 -0.02 0.02 0.01 0.00 8 1 -0.04 0.01 -0.01 0.40 -0.01 0.05 -0.05 -0.08 0.02 9 6 -0.02 0.00 0.00 0.18 0.03 0.02 -0.03 -0.01 0.00 10 1 0.08 0.01 0.00 -0.61 -0.09 -0.02 0.08 0.01 0.00 11 6 0.02 0.00 0.00 -0.10 0.02 0.00 0.01 0.00 0.00 12 1 -0.03 0.03 -0.01 0.08 -0.09 0.03 0.02 0.01 0.00 13 1 -0.03 0.04 0.01 0.13 -0.28 -0.13 -0.01 0.04 0.04 14 1 -0.06 -0.02 -0.02 0.31 0.16 -0.02 -0.04 -0.02 0.02 15 8 0.01 -0.03 0.03 0.00 0.00 -0.01 -0.01 0.02 -0.04 16 8 -0.03 0.02 0.01 0.00 0.00 0.00 0.03 -0.02 -0.01 17 1 0.27 -0.01 -0.67 -0.01 0.00 0.02 -0.25 0.02 0.64 18 8 0.03 0.02 0.02 0.02 0.00 0.01 0.02 0.01 0.03 19 8 -0.04 0.01 0.01 -0.01 0.00 0.00 -0.04 0.01 0.01 20 1 0.14 -0.30 -0.56 0.04 -0.08 -0.18 0.14 -0.30 -0.60 40 41 42 A A A Frequencies -- 1478.4722 1488.4364 1491.3546 Red. masses -- 1.0794 1.0698 1.0449 Frc consts -- 1.3901 1.3964 1.3692 IR Inten -- 7.9972 10.4150 5.4914 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 0.02 -0.01 0.10 0.24 -0.14 0.63 2 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 -0.04 3 1 0.01 0.00 0.00 0.06 0.06 0.01 0.14 0.43 -0.01 4 1 0.00 0.00 0.00 -0.02 -0.06 -0.01 -0.29 -0.44 0.14 5 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.03 6 1 0.00 0.00 0.00 0.02 0.00 0.00 0.06 -0.06 -0.01 7 6 -0.01 0.00 -0.01 -0.02 0.00 0.00 0.01 0.00 0.00 8 1 0.01 -0.01 0.00 0.01 -0.01 0.01 0.01 0.01 0.00 9 6 0.02 -0.02 0.01 0.05 0.01 -0.02 -0.01 0.00 0.00 10 1 -0.04 0.00 0.02 -0.18 -0.03 -0.04 0.03 0.01 0.00 11 6 -0.05 -0.05 -0.03 0.00 0.00 -0.04 0.00 0.00 0.01 12 1 0.36 0.61 -0.03 0.41 -0.27 0.04 -0.05 0.04 -0.01 13 1 0.12 0.09 0.61 -0.32 0.41 0.17 0.04 -0.05 -0.02 14 1 -0.07 0.02 -0.29 -0.35 -0.23 0.47 0.04 0.03 -0.06 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 -0.01 -0.01 0.00 0.01 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.01 0.02 0.00 0.00 0.01 0.00 0.00 -0.01 43 44 45 A A A Frequencies -- 1508.3113 3004.3513 3026.6139 Red. masses -- 1.0618 1.0483 1.0816 Frc consts -- 1.4233 5.5749 5.8376 IR Inten -- 1.9501 12.9862 7.8474 Atom AN X Y Z X Y Z X Y Z 1 1 -0.19 0.22 0.20 0.00 0.00 0.00 -0.01 -0.01 0.00 2 6 -0.05 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.65 -0.05 0.22 0.00 0.00 0.00 0.00 0.00 -0.01 4 1 0.34 -0.07 -0.51 0.00 0.00 0.00 0.01 0.00 0.01 5 6 -0.04 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.01 6 1 0.08 0.06 0.02 0.00 0.00 0.00 0.02 -0.01 -0.09 7 6 0.02 0.00 0.01 0.00 0.00 0.00 0.01 -0.02 -0.08 8 1 -0.05 0.03 -0.01 0.00 0.02 0.05 -0.11 0.30 0.94 9 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 11 6 0.00 0.00 0.00 0.04 -0.05 0.01 0.00 0.00 0.00 12 1 -0.02 0.01 0.00 0.05 -0.04 -0.34 0.00 0.00 0.01 13 1 0.01 -0.01 -0.01 -0.18 -0.20 0.08 0.01 0.01 0.00 14 1 0.01 0.01 -0.02 -0.32 0.82 0.17 0.02 -0.04 -0.01 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.01 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 3061.4022 3070.3129 3074.9473 Red. masses -- 1.0356 1.0848 1.0849 Frc consts -- 5.7185 6.0253 6.0437 IR Inten -- 11.4105 17.2115 9.0715 Atom AN X Y Z X Y Z X Y Z 1 1 0.49 0.42 -0.09 0.01 0.00 0.00 0.01 0.00 0.00 2 6 0.01 -0.05 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 3 1 -0.16 0.02 0.52 0.00 0.00 0.00 0.04 0.00 -0.12 4 1 -0.40 0.13 -0.31 0.00 0.00 0.00 -0.02 0.00 -0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 -0.08 6 1 -0.01 0.00 0.05 0.00 0.00 0.02 -0.21 0.06 0.96 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 8 1 0.00 0.01 0.02 0.00 0.00 0.01 -0.01 0.03 0.09 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 -0.02 11 6 0.00 0.00 0.00 0.00 -0.06 -0.06 0.00 0.00 0.00 12 1 0.00 0.00 -0.01 -0.09 0.05 0.81 0.00 0.00 -0.01 13 1 0.00 0.00 0.00 0.28 0.25 -0.13 -0.01 -0.01 0.00 14 1 0.00 0.00 0.00 -0.15 0.38 0.06 0.00 -0.01 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 3123.2386 3138.0338 3151.5973 Red. masses -- 1.1002 1.1012 1.1037 Frc consts -- 6.3229 6.3888 6.4588 IR Inten -- 17.1217 14.3751 13.8215 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 0.56 0.49 -0.10 0.02 0.02 -0.02 2 6 0.00 0.00 0.00 -0.08 -0.03 0.03 -0.03 0.01 -0.09 3 1 0.00 0.00 0.00 0.13 -0.03 -0.48 -0.21 0.03 0.63 4 1 0.00 0.00 0.00 0.31 -0.12 0.26 0.57 -0.19 0.43 5 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 6 1 0.00 0.00 0.00 0.01 0.00 -0.06 -0.02 0.01 0.10 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 0.01 9 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 -0.04 0.11 0.00 -0.01 0.01 0.00 0.00 -0.01 11 6 -0.05 -0.05 0.06 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.05 -0.05 -0.46 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.60 0.58 -0.26 -0.01 0.00 0.00 0.00 0.00 0.00 14 1 -0.05 0.07 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 0.00 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 -- 3188.3412 3761.4917 3765.2804 Red. masses -- 1.0887 1.0677 1.0676 Frc consts -- 6.5208 8.9003 8.9181 IR Inten -- 12.9550 24.2988 67.5075 Atom AN X Y Z X Y Z X Y Z 1 1 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.03 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 -0.35 0.92 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.01 0.01 0.06 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.07 -0.06 0.03 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.04 -0.04 0.02 0.02 -0.02 0.01 17 1 0.00 0.00 0.00 -0.57 0.64 -0.28 -0.27 0.30 -0.13 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 -0.03 0.00 -0.01 0.06 0.01 0.01 20 1 0.00 0.00 0.00 0.41 0.04 0.10 -0.87 -0.09 -0.21 ------------------- - 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 -- 810.759851469.439101911.36158 X 0.99994 0.00152 0.01126 Y -0.00141 0.99995 -0.00944 Z -0.01128 0.00943 0.99989 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.10683 0.05894 0.04532 Rotational constants (GHZ): 2.22599 1.22818 0.94422 Zero-point vibrational energy 431042.2 (Joules/Mol) 103.02157 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 62.21 114.92 145.87 197.03 243.40 (Kelvin) 286.81 315.28 341.29 401.77 472.91 534.87 574.61 644.56 672.62 729.65 768.76 937.99 1011.73 1212.75 1282.75 1370.21 1391.38 1416.67 1441.14 1467.96 1533.71 1618.20 1658.22 1675.60 1724.67 1828.96 1929.18 1965.61 2000.40 2022.66 2036.82 2050.97 2063.17 2069.79 2127.19 2141.53 2145.72 2170.12 4322.59 4354.62 4404.67 4417.49 4424.16 4493.64 4514.93 4534.44 4587.31 5411.94 5417.39 Zero-point correction= 0.164175 (Hartree/Particle) Thermal correction to Energy= 0.175415 Thermal correction to Enthalpy= 0.176359 Thermal correction to Gibbs Free Energy= 0.126738 Sum of electronic and zero-point Energies= -497.674178 Sum of electronic and thermal Energies= -497.662938 Sum of electronic and thermal Enthalpies= -497.661994 Sum of electronic and thermal Free Energies= -497.711615 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 110.074 39.888 104.436 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.614 Rotational 0.889 2.981 29.211 Vibrational 108.297 33.926 33.233 Vibration 1 0.595 1.980 5.105 Vibration 2 0.600 1.963 3.894 Vibration 3 0.604 1.948 3.428 Vibration 4 0.614 1.916 2.846 Vibration 5 0.625 1.880 2.445 Vibration 6 0.637 1.841 2.139 Vibration 7 0.647 1.812 1.966 Vibration 8 0.656 1.784 1.824 Vibration 9 0.680 1.712 1.538 Vibration 10 0.712 1.618 1.267 Vibration 11 0.743 1.530 1.073 Vibration 12 0.765 1.471 0.965 Vibration 13 0.807 1.365 0.802 Vibration 14 0.825 1.322 0.745 Vibration 15 0.862 1.234 0.641 Vibration 16 0.889 1.174 0.578 Q Log10(Q) Ln(Q) Total Bot 0.506672D-58 -58.295273 -134.229828 Total V=0 0.165947D+18 17.219970 39.650445 Vib (Bot) 0.760123D-72 -72.119116 -166.060402 Vib (Bot) 1 0.478359D+01 0.679754 1.565192 Vib (Bot) 2 0.257837D+01 0.411344 0.947156 Vib (Bot) 3 0.202376D+01 0.306159 0.704957 Vib (Bot) 4 0.148601D+01 0.172023 0.396098 Vib (Bot) 5 0.119159D+01 0.076126 0.175287 Vib (Bot) 6 0.100051D+01 0.000224 0.000515 Vib (Bot) 7 0.903013D+00 -0.044306 -0.102018 Vib (Bot) 8 0.827667D+00 -0.082144 -0.189144 Vib (Bot) 9 0.688788D+00 -0.161914 -0.372821 Vib (Bot) 10 0.568913D+00 -0.244954 -0.564028 Vib (Bot) 11 0.489140D+00 -0.310567 -0.715106 Vib (Bot) 12 0.446495D+00 -0.350183 -0.806327 Vib (Bot) 13 0.383416D+00 -0.416329 -0.958634 Vib (Bot) 14 0.361567D+00 -0.441811 -1.017308 Vib (Bot) 15 0.322028D+00 -0.492106 -1.133116 Vib (Bot) 16 0.298110D+00 -0.525623 -1.210291 Vib (V=0) 0.248958D+04 3.396127 7.819871 Vib (V=0) 1 0.530965D+01 0.725066 1.669527 Vib (V=0) 2 0.312640D+01 0.495044 1.139882 Vib (V=0) 3 0.258461D+01 0.412395 0.949575 Vib (V=0) 4 0.206788D+01 0.315525 0.726523 Vib (V=0) 5 0.179224D+01 0.253396 0.583466 Vib (V=0) 6 0.161849D+01 0.209111 0.481496 Vib (V=0) 7 0.153220D+01 0.185315 0.426703 Vib (V=0) 8 0.146697D+01 0.166421 0.383200 Vib (V=0) 9 0.135113D+01 0.130698 0.300944 Vib (V=0) 10 0.125740D+01 0.099475 0.229050 Vib (V=0) 11 0.119947D+01 0.078989 0.181880 Vib (V=0) 12 0.117034D+01 0.068313 0.157296 Vib (V=0) 13 0.113009D+01 0.053111 0.122293 Vib (V=0) 14 0.111703D+01 0.048066 0.110677 Vib (V=0) 15 0.109473D+01 0.039307 0.090507 Vib (V=0) 16 0.108213D+01 0.034278 0.078927 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.616983D+08 7.790273 17.937766 Rotational 0.540182D+06 5.732540 13.199661 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000011453 -0.000009955 -0.000002813 2 6 -0.000008130 -0.000031309 -0.000010470 3 1 0.000002624 -0.000004340 0.000015334 4 1 0.000019975 -0.000011813 -0.000006817 5 6 0.000050179 0.000071510 0.000018239 6 1 0.000011115 -0.000007666 -0.000008902 7 6 -0.000023792 -0.000136012 -0.000033896 8 1 -0.000003375 0.000020640 0.000009655 9 6 0.000016284 0.000024903 0.000038297 10 1 -0.000000339 -0.000010281 -0.000015346 11 6 0.000000321 -0.000010148 -0.000011242 12 1 -0.000001198 0.000000843 0.000017243 13 1 -0.000015120 -0.000007348 -0.000011356 14 1 -0.000011245 0.000021186 -0.000000377 15 8 0.000021201 -0.000049384 0.000036915 16 8 -0.000020899 -0.000014292 -0.000084791 17 1 -0.000020857 0.000032246 0.000010838 18 8 -0.000009336 0.000158090 -0.000063403 19 8 -0.000032385 -0.000048708 0.000092322 20 1 0.000036431 0.000011836 0.000010569 ------------------------------------------------------------------- Cartesian Forces: Max 0.000158090 RMS 0.000039098 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000127352 RMS 0.000027282 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 --- 0.00059 0.00091 0.00217 0.00446 0.00674 Eigenvalues --- 0.01586 0.01868 0.02847 0.04059 0.04127 Eigenvalues --- 0.04430 0.04507 0.04592 0.05462 0.05653 Eigenvalues --- 0.05744 0.06453 0.06600 0.07340 0.11120 Eigenvalues --- 0.12043 0.12430 0.13081 0.13421 0.13909 Eigenvalues --- 0.14716 0.16160 0.17567 0.19007 0.19277 Eigenvalues --- 0.19751 0.20070 0.22042 0.25722 0.29080 Eigenvalues --- 0.29638 0.31273 0.31595 0.31962 0.32688 Eigenvalues --- 0.33212 0.33933 0.34107 0.34365 0.34465 Eigenvalues --- 0.34815 0.35000 0.35272 0.36010 0.38640 Eigenvalues --- 0.42106 0.45561 0.50843 0.50924 Angle between quadratic step and forces= 80.36 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00152564 RMS(Int)= 0.00000201 Iteration 2 RMS(Cart)= 0.00000216 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06039 0.00001 0.00000 0.00004 0.00004 2.06042 R2 2.05771 0.00001 0.00000 0.00005 0.00005 2.05777 R3 2.05652 0.00002 0.00000 0.00007 0.00007 2.05658 R4 2.86418 0.00005 0.00000 0.00021 0.00021 2.86439 R5 2.06462 0.00001 0.00000 0.00002 0.00002 2.06465 R6 2.90370 0.00006 0.00000 0.00009 0.00009 2.90379 R7 2.69052 -0.00004 0.00000 -0.00018 -0.00018 2.69033 R8 2.07219 0.00000 0.00000 -0.00003 -0.00003 2.07216 R9 2.80040 0.00000 0.00000 -0.00013 -0.00013 2.80027 R10 2.72320 0.00013 0.00000 0.00063 0.00063 2.72383 R11 2.04529 0.00002 0.00000 0.00005 0.00005 2.04534 R12 2.79864 0.00002 0.00000 0.00005 0.00005 2.79869 R13 2.06415 0.00002 0.00000 0.00010 0.00010 2.06424 R14 2.05856 0.00002 0.00000 0.00002 0.00002 2.05857 R15 2.07263 0.00002 0.00000 0.00006 0.00006 2.07269 R16 2.69016 -0.00008 0.00000 -0.00022 -0.00022 2.68995 R17 1.82702 0.00004 0.00000 0.00008 0.00008 1.82710 R18 2.68989 -0.00011 0.00000 -0.00036 -0.00036 2.68953 R19 1.82671 0.00003 0.00000 0.00004 0.00004 1.82676 A1 1.89462 0.00000 0.00000 0.00001 0.00001 1.89462 A2 1.89674 0.00000 0.00000 0.00002 0.00002 1.89676 A3 1.92084 0.00000 0.00000 0.00000 0.00000 1.92084 A4 1.89888 -0.00001 0.00000 -0.00005 -0.00005 1.89884 A5 1.92614 0.00000 0.00000 0.00005 0.00005 1.92618 A6 1.92598 0.00001 0.00000 -0.00002 -0.00002 1.92596 A7 1.92090 -0.00001 0.00000 -0.00019 -0.00019 1.92071 A8 1.95698 -0.00002 0.00000 -0.00011 -0.00011 1.95687 A9 1.96814 0.00001 0.00000 0.00005 0.00005 1.96819 A10 1.89940 0.00002 0.00000 0.00006 0.00006 1.89946 A11 1.76588 -0.00002 0.00000 0.00000 0.00000 1.76588 A12 1.94236 0.00002 0.00000 0.00019 0.00019 1.94255 A13 1.90772 0.00000 0.00000 0.00012 0.00012 1.90784 A14 1.96978 -0.00001 0.00000 0.00011 0.00011 1.96990 A15 1.93933 0.00004 0.00000 -0.00002 -0.00002 1.93931 A16 1.91881 0.00001 0.00000 0.00013 0.00013 1.91894 A17 1.74478 -0.00003 0.00000 -0.00029 -0.00029 1.74450 A18 1.96992 -0.00001 0.00000 -0.00009 -0.00009 1.96982 A19 2.07541 -0.00002 0.00000 -0.00010 -0.00010 2.07532 A20 2.10396 0.00003 0.00000 0.00022 0.00022 2.10418 A21 2.08514 -0.00002 0.00000 -0.00004 -0.00004 2.08511 A22 1.94522 0.00000 0.00000 0.00001 0.00001 1.94523 A23 1.95013 0.00000 0.00000 -0.00003 -0.00003 1.95010 A24 1.93478 0.00001 0.00000 0.00007 0.00007 1.93485 A25 1.89852 0.00000 0.00000 -0.00002 -0.00002 1.89850 A26 1.85748 0.00000 0.00000 -0.00009 -0.00009 1.85740 A27 1.87388 0.00000 0.00000 0.00006 0.00006 1.87393 A28 1.91001 0.00000 0.00000 0.00003 0.00003 1.91004 A29 1.76171 0.00000 0.00000 0.00006 0.00006 1.76177 A30 1.90572 0.00006 0.00000 0.00012 0.00012 1.90584 A31 1.76401 -0.00002 0.00000 0.00005 0.00005 1.76406 D1 -1.14274 -0.00001 0.00000 0.00070 0.00070 -1.14204 D2 0.97414 0.00000 0.00000 0.00057 0.00057 0.97471 D3 -3.10013 0.00001 0.00000 0.00079 0.00079 -3.09935 D4 3.04976 0.00000 0.00000 0.00066 0.00066 3.05042 D5 -1.11654 0.00000 0.00000 0.00053 0.00053 -1.11601 D6 1.09237 0.00001 0.00000 0.00075 0.00075 1.09312 D7 0.95048 0.00000 0.00000 0.00071 0.00071 0.95118 D8 3.06736 0.00000 0.00000 0.00057 0.00057 3.06793 D9 -1.00691 0.00001 0.00000 0.00079 0.00079 -1.00612 D10 0.74734 0.00001 0.00000 0.00067 0.00067 0.74800 D11 -1.39369 0.00001 0.00000 0.00034 0.00034 -1.39335 D12 2.65644 0.00000 0.00000 0.00038 0.00038 2.65683 D13 2.87654 -0.00001 0.00000 0.00039 0.00039 2.87693 D14 0.73551 -0.00001 0.00000 0.00006 0.00006 0.73557 D15 -1.49754 -0.00001 0.00000 0.00011 0.00011 -1.49743 D16 -1.47544 -0.00001 0.00000 0.00052 0.00052 -1.47491 D17 2.66672 -0.00001 0.00000 0.00019 0.00019 2.66691 D18 0.43367 -0.00001 0.00000 0.00024 0.00024 0.43391 D19 -1.15963 -0.00003 0.00000 -0.00101 -0.00101 -1.16064 D20 3.07241 -0.00002 0.00000 -0.00081 -0.00081 3.07160 D21 1.05706 -0.00004 0.00000 -0.00095 -0.00095 1.05611 D22 -0.28878 -0.00001 0.00000 -0.00109 -0.00109 -0.28987 D23 3.06031 -0.00001 0.00000 -0.00156 -0.00156 3.05875 D24 -2.42360 -0.00001 0.00000 -0.00142 -0.00142 -2.42502 D25 0.92549 -0.00001 0.00000 -0.00188 -0.00188 0.92360 D26 1.92817 0.00002 0.00000 -0.00110 -0.00110 1.92707 D27 -1.00593 0.00002 0.00000 -0.00156 -0.00156 -1.00750 D28 1.08064 0.00000 0.00000 -0.00008 -0.00008 1.08056 D29 3.09337 0.00000 0.00000 -0.00010 -0.00010 3.09327 D30 -1.15234 -0.00001 0.00000 -0.00014 -0.00014 -1.15249 D31 -0.68141 0.00000 0.00000 -0.00267 -0.00267 -0.68409 D32 -2.80960 0.00000 0.00000 -0.00263 -0.00263 -2.81223 D33 1.38416 0.00000 0.00000 -0.00273 -0.00273 1.38143 D34 2.66882 0.00000 0.00000 -0.00313 -0.00313 2.66569 D35 0.54064 0.00000 0.00000 -0.00309 -0.00309 0.53754 D36 -1.54880 0.00000 0.00000 -0.00319 -0.00319 -1.55199 D37 -1.54061 -0.00001 0.00000 0.00026 0.00026 -1.54035 D38 -1.53441 -0.00003 0.00000 -0.00084 -0.00084 -1.53525 Item Value Threshold Converged? 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Job cpu time: 2 days 15 hours 16 minutes 51.3 seconds. File lengths (MBytes): RWF= 1054 Int= 0 D2E= 0 Chk= 44 Scr= 1 Normal termination of Gaussian 09 at Sun Nov 26 15:45:35 2017.