Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/7224543/Gau-10858.inp" -scrdir="/scratch/7224543/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 10874. 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 10-Aug-2017 ****************************************** %mem=12gb %nprocshared=4 Will use up to 4 processors via shared memory. %chk=24-hp-ss-r015.chk ------------------------------------------- # opt freq int=ultrafine wb97xd/aug-cc-pvtz ------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=1,74=-58,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=1,74=-58,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----- Titel ----- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 1 -1.76931 -2.70785 -0.17858 6 -2.21915 -1.72434 -0.35221 1 -2.37006 -1.60226 -1.43073 1 -3.19603 -1.69519 0.14026 6 -1.30439 -0.62776 0.19524 1 -1.22869 -0.70912 1.28722 6 0.09551 -0.69982 -0.43308 1 0.00292 -0.68812 -1.52717 1 0.51036 -1.67381 -0.14678 6 1.09957 0.37156 0.01118 1 0.9737 0.61168 1.07039 6 1.13998 1.62366 -0.84977 1 0.1644 2.11465 -0.82779 1 1.38166 1.36685 -1.88764 1 1.89413 2.32615 -0.47982 8 -2.0061 0.59831 -0.0975 8 -1.52048 1.63411 0.81056 1 -2.34509 1.84107 1.28622 8 2.4721 -0.1913 -0.09474 8 2.69359 -1.14659 0.78997 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0954 estimate D2E/DX2 ! ! R2 R(2,3) 1.0959 estimate D2E/DX2 ! ! R3 R(2,4) 1.0944 estimate D2E/DX2 ! ! R4 R(2,5) 1.5294 estimate D2E/DX2 ! ! R5 R(5,6) 1.0976 estimate D2E/DX2 ! ! R6 R(5,7) 1.5361 estimate D2E/DX2 ! ! R7 R(5,16) 1.4427 estimate D2E/DX2 ! ! R8 R(7,8) 1.0981 estimate D2E/DX2 ! ! R9 R(7,9) 1.0967 estimate D2E/DX2 ! ! R10 R(7,10) 1.5341 estimate D2E/DX2 ! ! R11 R(10,11) 1.0934 estimate D2E/DX2 ! ! R12 R(10,12) 1.5201 estimate D2E/DX2 ! ! R13 R(10,19) 1.4872 estimate D2E/DX2 ! ! R14 R(12,13) 1.0924 estimate D2E/DX2 ! ! R15 R(12,14) 1.0961 estimate D2E/DX2 ! ! R16 R(12,15) 1.095 estimate D2E/DX2 ! ! R17 R(16,17) 1.4606 estimate D2E/DX2 ! ! R18 R(17,18) 0.9742 estimate D2E/DX2 ! ! R19 R(19,20) 1.3207 estimate D2E/DX2 ! ! A1 A(1,2,3) 108.2149 estimate D2E/DX2 ! ! A2 A(1,2,4) 108.6132 estimate D2E/DX2 ! ! A3 A(1,2,5) 109.9629 estimate D2E/DX2 ! ! A4 A(3,2,4) 108.4813 estimate D2E/DX2 ! ! A5 A(3,2,5) 110.7805 estimate D2E/DX2 ! ! A6 A(4,2,5) 110.7161 estimate D2E/DX2 ! ! A7 A(2,5,6) 110.1344 estimate D2E/DX2 ! ! A8 A(2,5,7) 111.4099 estimate D2E/DX2 ! ! A9 A(2,5,16) 104.2286 estimate D2E/DX2 ! ! A10 A(6,5,7) 109.9133 estimate D2E/DX2 ! ! A11 A(6,5,16) 107.3619 estimate D2E/DX2 ! ! A12 A(7,5,16) 113.5863 estimate D2E/DX2 ! ! A13 A(5,7,8) 109.281 estimate D2E/DX2 ! ! A14 A(5,7,9) 106.2368 estimate D2E/DX2 ! ! A15 A(5,7,10) 116.4392 estimate D2E/DX2 ! ! A16 A(8,7,9) 107.5466 estimate D2E/DX2 ! ! A17 A(8,7,10) 109.6514 estimate D2E/DX2 ! ! A18 A(9,7,10) 107.2817 estimate D2E/DX2 ! ! A19 A(7,10,11) 111.0131 estimate D2E/DX2 ! ! A20 A(7,10,12) 115.3819 estimate D2E/DX2 ! ! A21 A(7,10,19) 108.6079 estimate D2E/DX2 ! ! A22 A(11,10,12) 111.769 estimate D2E/DX2 ! ! A23 A(11,10,19) 104.9718 estimate D2E/DX2 ! ! A24 A(12,10,19) 104.2926 estimate D2E/DX2 ! ! A25 A(10,12,13) 109.5782 estimate D2E/DX2 ! ! A26 A(10,12,14) 110.4357 estimate D2E/DX2 ! ! A27 A(10,12,15) 110.8173 estimate D2E/DX2 ! ! A28 A(13,12,14) 108.739 estimate D2E/DX2 ! ! A29 A(13,12,15) 108.6576 estimate D2E/DX2 ! ! A30 A(14,12,15) 108.5625 estimate D2E/DX2 ! ! A31 A(5,16,17) 108.3499 estimate D2E/DX2 ! ! A32 A(16,17,18) 99.9501 estimate D2E/DX2 ! ! A33 A(10,19,20) 112.3835 estimate D2E/DX2 ! ! D1 D(1,2,5,6) -65.2043 estimate D2E/DX2 ! ! D2 D(1,2,5,7) 57.0318 estimate D2E/DX2 ! ! D3 D(1,2,5,16) 179.9072 estimate D2E/DX2 ! ! D4 D(3,2,5,6) 175.2219 estimate D2E/DX2 ! ! D5 D(3,2,5,7) -62.542 estimate D2E/DX2 ! ! D6 D(3,2,5,16) 60.3334 estimate D2E/DX2 ! ! D7 D(4,2,5,6) 54.8241 estimate D2E/DX2 ! ! D8 D(4,2,5,7) 177.0602 estimate D2E/DX2 ! ! D9 D(4,2,5,16) -60.0644 estimate D2E/DX2 ! ! D10 D(2,5,7,8) 53.7205 estimate D2E/DX2 ! ! D11 D(2,5,7,9) -62.0356 estimate D2E/DX2 ! ! D12 D(2,5,7,10) 178.5997 estimate D2E/DX2 ! ! D13 D(6,5,7,8) 176.0841 estimate D2E/DX2 ! ! D14 D(6,5,7,9) 60.328 estimate D2E/DX2 ! ! D15 D(6,5,7,10) -59.0367 estimate D2E/DX2 ! ! D16 D(16,5,7,8) -63.6193 estimate D2E/DX2 ! ! D17 D(16,5,7,9) -179.3754 estimate D2E/DX2 ! ! D18 D(16,5,7,10) 61.2599 estimate D2E/DX2 ! ! D19 D(2,5,16,17) 157.9137 estimate D2E/DX2 ! ! D20 D(6,5,16,17) 41.0835 estimate D2E/DX2 ! ! D21 D(7,5,16,17) -80.6447 estimate D2E/DX2 ! ! D22 D(5,7,10,11) 36.591 estimate D2E/DX2 ! ! D23 D(5,7,10,12) -91.87 estimate D2E/DX2 ! ! D24 D(5,7,10,19) 151.5104 estimate D2E/DX2 ! ! D25 D(8,7,10,11) 161.2817 estimate D2E/DX2 ! ! D26 D(8,7,10,12) 32.8207 estimate D2E/DX2 ! ! D27 D(8,7,10,19) -83.7988 estimate D2E/DX2 ! ! D28 D(9,7,10,11) -82.208 estimate D2E/DX2 ! ! D29 D(9,7,10,12) 149.3311 estimate D2E/DX2 ! ! D30 D(9,7,10,19) 32.7115 estimate D2E/DX2 ! ! D31 D(7,10,12,13) 61.3274 estimate D2E/DX2 ! ! D32 D(7,10,12,14) -58.4341 estimate D2E/DX2 ! ! D33 D(7,10,12,15) -178.7731 estimate D2E/DX2 ! ! D34 D(11,10,12,13) -66.7583 estimate D2E/DX2 ! ! D35 D(11,10,12,14) 173.4802 estimate D2E/DX2 ! ! D36 D(11,10,12,15) 53.1413 estimate D2E/DX2 ! ! D37 D(19,10,12,13) -179.6383 estimate D2E/DX2 ! ! D38 D(19,10,12,14) 60.6002 estimate D2E/DX2 ! ! D39 D(19,10,12,15) -59.7388 estimate D2E/DX2 ! ! D40 D(7,10,19,20) -68.3776 estimate D2E/DX2 ! ! D41 D(11,10,19,20) 50.4185 estimate D2E/DX2 ! ! D42 D(12,10,19,20) 168.0827 estimate D2E/DX2 ! ! D43 D(5,16,17,18) -117.9921 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 105 maximum allowed number of steps= 120. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.769305 -2.707845 -0.178581 2 6 0 -2.219153 -1.724337 -0.352208 3 1 0 -2.370058 -1.602263 -1.430734 4 1 0 -3.196029 -1.695189 0.140258 5 6 0 -1.304387 -0.627762 0.195237 6 1 0 -1.228686 -0.709117 1.287216 7 6 0 0.095509 -0.699824 -0.433082 8 1 0 0.002915 -0.688122 -1.527169 9 1 0 0.510357 -1.673809 -0.146778 10 6 0 1.099569 0.371561 0.011177 11 1 0 0.973704 0.611675 1.070394 12 6 0 1.139978 1.623656 -0.849773 13 1 0 0.164396 2.114650 -0.827794 14 1 0 1.381655 1.366846 -1.887638 15 1 0 1.894130 2.326154 -0.479820 16 8 0 -2.006101 0.598308 -0.097501 17 8 0 -1.520480 1.634107 0.810558 18 1 0 -2.345085 1.841074 1.286222 19 8 0 2.472104 -0.191301 -0.094735 20 8 0 2.693590 -1.146591 0.789968 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.095353 0.000000 3 H 1.775135 1.095853 0.000000 4 H 1.778390 1.094376 1.777324 0.000000 5 C 2.163939 1.529369 2.174647 2.172725 0.000000 6 H 2.536877 2.167812 3.080210 2.481590 1.097619 7 C 2.752172 2.532554 2.808688 3.486215 1.536127 8 H 3.006449 2.718798 2.544790 3.745362 2.163184 9 H 2.503418 2.737696 3.154434 3.717545 2.122377 10 C 4.212978 3.941922 4.244220 4.768677 2.609891 11 H 4.483665 4.204175 4.726300 4.855250 2.737116 12 C 5.260830 4.768688 4.802543 5.549401 3.483655 13 H 5.236137 4.543711 4.538991 5.171504 3.274865 14 H 5.427019 4.987863 4.806217 5.868868 3.941022 15 H 6.233189 5.774241 5.875372 6.516549 4.405886 16 O 3.315614 2.346262 2.598555 2.594723 1.442687 17 O 4.460141 3.622059 4.027315 3.786948 2.354011 18 H 4.813505 3.925872 4.386233 3.813462 2.892828 19 O 4.932502 4.942103 5.217494 5.868955 3.812672 20 O 4.826286 5.076751 5.547944 5.950689 4.075133 6 7 8 9 10 6 H 0.000000 7 C 2.170945 0.000000 8 H 3.072140 1.098061 0.000000 9 H 2.451783 1.096684 1.770468 0.000000 10 C 2.866516 1.534069 2.166122 2.134399 0.000000 11 H 2.577213 2.179839 3.062554 2.630520 1.093361 12 C 3.952103 2.581299 2.663850 3.429854 1.520069 13 H 3.793100 2.842852 2.893222 3.864698 2.148669 14 H 4.604693 2.835671 2.500751 3.610448 2.162328 15 H 4.699709 3.520478 3.709379 4.245639 2.166296 16 O 2.056982 2.492895 2.781186 3.390797 3.115832 17 O 2.408951 3.099241 3.630213 3.997887 3.016238 18 H 2.783850 3.920289 4.452539 4.749888 3.956115 19 O 3.984190 2.453829 2.897515 2.459469 1.487240 20 O 3.977799 2.906110 3.580370 2.433507 2.334995 11 12 13 14 15 11 H 0.000000 12 C 2.176877 0.000000 13 H 2.552848 1.092391 0.000000 14 H 3.080042 1.096140 1.778820 0.000000 15 H 2.487928 1.095041 1.777020 1.779004 0.000000 16 O 3.200530 3.393385 2.746576 3.907958 4.282922 17 O 2.708106 3.136056 2.398734 3.971659 3.715315 18 H 3.545753 4.093337 3.292628 4.918015 4.617916 19 O 2.060946 2.374597 3.343696 2.613695 2.611498 20 O 2.475509 3.574455 4.432795 3.899758 3.783048 16 17 18 19 20 16 O 0.000000 17 O 1.460575 0.000000 18 H 1.890520 0.974200 0.000000 19 O 4.547286 4.482454 5.407671 0.000000 20 O 5.091107 5.048870 5.878831 1.320733 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.769305 -2.707845 0.178581 2 6 0 2.219153 -1.724337 0.352208 3 1 0 2.370058 -1.602263 1.430734 4 1 0 3.196029 -1.695189 -0.140258 5 6 0 1.304387 -0.627762 -0.195237 6 1 0 1.228686 -0.709117 -1.287216 7 6 0 -0.095509 -0.699824 0.433082 8 1 0 -0.002915 -0.688122 1.527169 9 1 0 -0.510357 -1.673809 0.146778 10 6 0 -1.099569 0.371561 -0.011177 11 1 0 -0.973704 0.611675 -1.070394 12 6 0 -1.139978 1.623656 0.849773 13 1 0 -0.164396 2.114650 0.827794 14 1 0 -1.381655 1.366846 1.887638 15 1 0 -1.894130 2.326154 0.479820 16 8 0 2.006101 0.598308 0.097501 17 8 0 1.520480 1.634107 -0.810558 18 1 0 2.345085 1.841074 -1.286222 19 8 0 -2.472104 -0.191301 0.094735 20 8 0 -2.693590 -1.146591 -0.789968 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2168452 0.9993981 0.7902088 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 493.5563393005 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 = 493.5444911524 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.18D-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) = -497.862098732 A.U. after 20 cycles NFock= 20 Conv=0.55D-08 -V/T= 2.0064 = 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 ********************************************************************** 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 -- -19.36464 -19.32441 -19.32410 -19.31861 -10.35967 Alpha occ. eigenvalues -- -10.35622 -10.29919 -10.29394 -10.28329 -1.28543 Alpha occ. eigenvalues -- -1.23048 -1.03227 -0.98285 -0.88857 -0.84579 Alpha occ. eigenvalues -- -0.79892 -0.71207 -0.68941 -0.63722 -0.60976 Alpha occ. eigenvalues -- -0.59474 -0.59125 -0.56413 -0.54350 -0.51933 Alpha occ. eigenvalues -- -0.51486 -0.50098 -0.48786 -0.47584 -0.47427 Alpha occ. eigenvalues -- -0.44714 -0.43680 -0.43257 -0.40719 -0.36890 Alpha occ. eigenvalues -- -0.36425 -0.35854 Alpha virt. eigenvalues -- 0.02620 0.03237 0.03789 0.04481 0.05164 Alpha virt. eigenvalues -- 0.05486 0.05753 0.06403 0.07138 0.07494 Alpha virt. eigenvalues -- 0.07968 0.08232 0.10263 0.10520 0.11493 Alpha virt. eigenvalues -- 0.11648 0.11973 0.12495 0.13040 0.13314 Alpha virt. eigenvalues -- 0.13782 0.13989 0.14237 0.14793 0.15177 Alpha virt. eigenvalues -- 0.15616 0.15762 0.16328 0.16571 0.17232 Alpha virt. eigenvalues -- 0.18149 0.18433 0.19167 0.20177 0.20959 Alpha virt. eigenvalues -- 0.21356 0.21541 0.22321 0.22858 0.23057 Alpha virt. eigenvalues -- 0.23493 0.23833 0.24285 0.24785 0.25257 Alpha virt. eigenvalues -- 0.26185 0.26329 0.26715 0.27219 0.27871 Alpha virt. eigenvalues -- 0.28760 0.28978 0.29462 0.29490 0.30691 Alpha virt. eigenvalues -- 0.31173 0.31326 0.31835 0.32168 0.32756 Alpha virt. eigenvalues -- 0.33251 0.34068 0.34594 0.35135 0.35516 Alpha virt. eigenvalues -- 0.36019 0.36471 0.37195 0.37768 0.38227 Alpha virt. eigenvalues -- 0.38499 0.38957 0.39601 0.39910 0.39921 Alpha virt. eigenvalues -- 0.40588 0.40955 0.41423 0.41920 0.42360 Alpha virt. eigenvalues -- 0.43234 0.43459 0.43584 0.43975 0.44504 Alpha virt. eigenvalues -- 0.44688 0.44827 0.45716 0.46184 0.47007 Alpha virt. eigenvalues -- 0.47181 0.47833 0.48761 0.49039 0.50070 Alpha virt. eigenvalues -- 0.50702 0.51268 0.51800 0.52081 0.52785 Alpha virt. eigenvalues -- 0.53717 0.54187 0.54673 0.54843 0.55778 Alpha virt. eigenvalues -- 0.56229 0.56594 0.57451 0.58144 0.58617 Alpha virt. eigenvalues -- 0.59461 0.59504 0.60550 0.60843 0.61616 Alpha virt. eigenvalues -- 0.62108 0.62606 0.63238 0.64513 0.65183 Alpha virt. eigenvalues -- 0.65889 0.66651 0.68187 0.68378 0.69339 Alpha virt. eigenvalues -- 0.70309 0.71593 0.71946 0.72122 0.73840 Alpha virt. eigenvalues -- 0.74104 0.75019 0.75082 0.75639 0.76603 Alpha virt. eigenvalues -- 0.77108 0.77273 0.77739 0.78326 0.79386 Alpha virt. eigenvalues -- 0.79976 0.80461 0.81440 0.81909 0.82025 Alpha virt. eigenvalues -- 0.83007 0.83716 0.83861 0.85196 0.85547 Alpha virt. eigenvalues -- 0.86067 0.86355 0.86904 0.88418 0.88460 Alpha virt. eigenvalues -- 0.88836 0.89674 0.90751 0.91115 0.92005 Alpha virt. eigenvalues -- 0.93044 0.93270 0.93648 0.93817 0.94679 Alpha virt. eigenvalues -- 0.95344 0.96159 0.96432 0.96734 0.97282 Alpha virt. eigenvalues -- 0.97999 0.98779 0.99755 1.00311 1.00902 Alpha virt. eigenvalues -- 1.01401 1.02070 1.02398 1.03490 1.03853 Alpha virt. eigenvalues -- 1.04611 1.05157 1.05675 1.06517 1.08008 Alpha virt. eigenvalues -- 1.08504 1.08934 1.09354 1.09820 1.10351 Alpha virt. eigenvalues -- 1.11562 1.12251 1.12846 1.13688 1.13971 Alpha virt. eigenvalues -- 1.14795 1.15514 1.16054 1.16894 1.17265 Alpha virt. eigenvalues -- 1.18498 1.18722 1.21042 1.21568 1.21904 Alpha virt. eigenvalues -- 1.22296 1.23539 1.24089 1.24917 1.25466 Alpha virt. eigenvalues -- 1.25512 1.27021 1.27473 1.28738 1.29939 Alpha virt. eigenvalues -- 1.30508 1.31238 1.31570 1.33305 1.34129 Alpha virt. eigenvalues -- 1.34350 1.35104 1.35893 1.36367 1.36960 Alpha virt. eigenvalues -- 1.37809 1.39312 1.39958 1.42159 1.42992 Alpha virt. eigenvalues -- 1.44260 1.44450 1.44976 1.45710 1.46995 Alpha virt. eigenvalues -- 1.47615 1.47834 1.48398 1.49355 1.50561 Alpha virt. eigenvalues -- 1.51820 1.52082 1.52760 1.53181 1.53769 Alpha virt. eigenvalues -- 1.54387 1.54774 1.55854 1.57486 1.58526 Alpha virt. eigenvalues -- 1.58787 1.59171 1.59947 1.60344 1.60871 Alpha virt. eigenvalues -- 1.61837 1.62179 1.62632 1.63796 1.64269 Alpha virt. eigenvalues -- 1.64964 1.66055 1.67306 1.67862 1.68334 Alpha virt. eigenvalues -- 1.68704 1.69881 1.70475 1.71071 1.72059 Alpha virt. eigenvalues -- 1.72557 1.73314 1.74203 1.74673 1.74940 Alpha virt. eigenvalues -- 1.75547 1.77386 1.77667 1.79124 1.80163 Alpha virt. eigenvalues -- 1.81475 1.82051 1.82364 1.83679 1.85093 Alpha virt. eigenvalues -- 1.85456 1.85991 1.86923 1.88740 1.89303 Alpha virt. eigenvalues -- 1.90079 1.91069 1.91797 1.93104 1.93888 Alpha virt. eigenvalues -- 1.94630 1.95483 1.96568 1.98008 1.99540 Alpha virt. eigenvalues -- 2.00231 2.01019 2.02144 2.02895 2.03523 Alpha virt. eigenvalues -- 2.06691 2.06841 2.07972 2.08730 2.09049 Alpha virt. eigenvalues -- 2.10681 2.11591 2.12203 2.12989 2.13216 Alpha virt. eigenvalues -- 2.14180 2.15385 2.15925 2.17454 2.18329 Alpha virt. eigenvalues -- 2.19259 2.20283 2.21069 2.23626 2.24349 Alpha virt. eigenvalues -- 2.24938 2.26050 2.27054 2.27669 2.28893 Alpha virt. eigenvalues -- 2.30794 2.31797 2.32457 2.33990 2.35303 Alpha virt. eigenvalues -- 2.35959 2.37444 2.38472 2.39555 2.40996 Alpha virt. eigenvalues -- 2.41345 2.43906 2.44671 2.45835 2.49175 Alpha virt. eigenvalues -- 2.50119 2.51070 2.53703 2.54069 2.54948 Alpha virt. eigenvalues -- 2.56008 2.56036 2.59085 2.61395 2.63197 Alpha virt. eigenvalues -- 2.65816 2.66539 2.67542 2.69014 2.72136 Alpha virt. eigenvalues -- 2.74326 2.76791 2.77288 2.78338 2.81213 Alpha virt. eigenvalues -- 2.82720 2.86056 2.86875 2.87908 2.90239 Alpha virt. eigenvalues -- 2.92793 2.93295 2.94112 2.96590 2.97190 Alpha virt. eigenvalues -- 2.98989 3.00612 3.03827 3.04912 3.10727 Alpha virt. eigenvalues -- 3.12151 3.13224 3.16477 3.18911 3.19894 Alpha virt. eigenvalues -- 3.21296 3.22646 3.22787 3.25778 3.27544 Alpha virt. eigenvalues -- 3.28405 3.29206 3.30265 3.31610 3.33755 Alpha virt. eigenvalues -- 3.35157 3.36635 3.38874 3.40166 3.41973 Alpha virt. eigenvalues -- 3.43184 3.45297 3.45674 3.47212 3.47463 Alpha virt. eigenvalues -- 3.48775 3.51290 3.52143 3.52953 3.53955 Alpha virt. eigenvalues -- 3.54198 3.56986 3.57426 3.58602 3.59926 Alpha virt. eigenvalues -- 3.60296 3.63022 3.64203 3.65461 3.65763 Alpha virt. eigenvalues -- 3.67018 3.68634 3.70450 3.71265 3.73272 Alpha virt. eigenvalues -- 3.73934 3.74747 3.75951 3.76974 3.79407 Alpha virt. eigenvalues -- 3.80370 3.82027 3.83646 3.84224 3.85721 Alpha virt. eigenvalues -- 3.87394 3.89296 3.90667 3.91585 3.93232 Alpha virt. eigenvalues -- 3.94307 3.96643 3.97467 3.98703 3.99356 Alpha virt. eigenvalues -- 4.01554 4.02181 4.03384 4.04642 4.04781 Alpha virt. eigenvalues -- 4.06210 4.06973 4.07801 4.08070 4.10420 Alpha virt. eigenvalues -- 4.12707 4.12930 4.14536 4.15454 4.19013 Alpha virt. eigenvalues -- 4.19426 4.19909 4.22009 4.23336 4.24627 Alpha virt. eigenvalues -- 4.26006 4.28083 4.29471 4.31365 4.32361 Alpha virt. eigenvalues -- 4.33618 4.35313 4.36533 4.37645 4.41949 Alpha virt. eigenvalues -- 4.42385 4.45126 4.46022 4.47217 4.48349 Alpha virt. eigenvalues -- 4.49401 4.51031 4.55214 4.56370 4.57249 Alpha virt. eigenvalues -- 4.58237 4.58861 4.61132 4.62793 4.63876 Alpha virt. eigenvalues -- 4.64615 4.65610 4.67443 4.68529 4.70618 Alpha virt. eigenvalues -- 4.71229 4.72061 4.75228 4.77466 4.77996 Alpha virt. eigenvalues -- 4.79956 4.80641 4.81887 4.83808 4.85789 Alpha virt. eigenvalues -- 4.86025 4.87747 4.92631 4.94184 4.95301 Alpha virt. eigenvalues -- 4.96024 4.98822 5.00121 5.01011 5.03060 Alpha virt. eigenvalues -- 5.04227 5.06733 5.08167 5.08923 5.09364 Alpha virt. eigenvalues -- 5.10905 5.13351 5.14305 5.18029 5.18576 Alpha virt. eigenvalues -- 5.19442 5.21894 5.22216 5.24756 5.25135 Alpha virt. eigenvalues -- 5.26871 5.28613 5.28878 5.32934 5.33998 Alpha virt. eigenvalues -- 5.36224 5.37683 5.39803 5.41318 5.44343 Alpha virt. eigenvalues -- 5.48207 5.51390 5.51515 5.54764 5.57713 Alpha virt. eigenvalues -- 5.59997 5.61618 5.63842 5.67940 5.69379 Alpha virt. eigenvalues -- 5.76581 5.80463 5.83442 5.83802 5.86043 Alpha virt. eigenvalues -- 5.89316 5.90926 5.91978 5.93543 5.97292 Alpha virt. eigenvalues -- 5.97830 5.99683 6.02354 6.07024 6.07738 Alpha virt. eigenvalues -- 6.18166 6.21073 6.23085 6.24857 6.28226 Alpha virt. eigenvalues -- 6.30839 6.33674 6.34616 6.38470 6.42474 Alpha virt. eigenvalues -- 6.45596 6.49264 6.50801 6.51556 6.53967 Alpha virt. eigenvalues -- 6.56203 6.57879 6.58290 6.60502 6.63436 Alpha virt. eigenvalues -- 6.65716 6.67358 6.69334 6.70348 6.77122 Alpha virt. eigenvalues -- 6.77931 6.79408 6.80412 6.84308 6.86839 Alpha virt. eigenvalues -- 6.90362 6.93993 6.96498 6.98164 6.99804 Alpha virt. eigenvalues -- 7.02375 7.07655 7.10468 7.12705 7.14969 Alpha virt. eigenvalues -- 7.16553 7.20924 7.21973 7.26826 7.28661 Alpha virt. eigenvalues -- 7.34976 7.44679 7.47214 7.57559 7.67009 Alpha virt. eigenvalues -- 7.80015 7.81271 7.94002 8.15472 8.29084 Alpha virt. eigenvalues -- 8.32651 13.30949 14.77275 14.80521 15.50025 Alpha virt. eigenvalues -- 17.25895 17.42588 17.69584 18.24274 18.76964 Beta occ. eigenvalues -- -19.35574 -19.32441 -19.32410 -19.30179 -10.35967 Beta occ. eigenvalues -- -10.35657 -10.29898 -10.29393 -10.28328 -1.25659 Beta occ. eigenvalues -- -1.23047 -1.03220 -0.95666 -0.88145 -0.83557 Beta occ. eigenvalues -- -0.79803 -0.70892 -0.68593 -0.63579 -0.60186 Beta occ. eigenvalues -- -0.58358 -0.57595 -0.55510 -0.52197 -0.51383 Beta occ. eigenvalues -- -0.50645 -0.48778 -0.48622 -0.47289 -0.46867 Beta occ. eigenvalues -- -0.44363 -0.43425 -0.41877 -0.40649 -0.36551 Beta occ. eigenvalues -- -0.34459 Beta virt. eigenvalues -- -0.03043 0.02625 0.03260 0.03784 0.04518 Beta virt. eigenvalues -- 0.05183 0.05508 0.05818 0.06398 0.07216 Beta virt. eigenvalues -- 0.07551 0.07978 0.08303 0.10278 0.10519 Beta virt. eigenvalues -- 0.11513 0.11697 0.11979 0.12604 0.13073 Beta virt. eigenvalues -- 0.13362 0.13815 0.14015 0.14405 0.14847 Beta virt. eigenvalues -- 0.15268 0.15749 0.15846 0.16406 0.16605 Beta virt. eigenvalues -- 0.17284 0.18170 0.18504 0.19211 0.20316 Beta virt. eigenvalues -- 0.21151 0.21502 0.21795 0.22420 0.23067 Beta virt. eigenvalues -- 0.23267 0.23674 0.23937 0.24326 0.24940 Beta virt. eigenvalues -- 0.25408 0.26254 0.26501 0.26766 0.27327 Beta virt. eigenvalues -- 0.27963 0.28952 0.29083 0.29543 0.29637 Beta virt. eigenvalues -- 0.30776 0.31214 0.31397 0.31853 0.32172 Beta virt. eigenvalues -- 0.32766 0.33297 0.34074 0.34613 0.35151 Beta virt. eigenvalues -- 0.35544 0.36035 0.36476 0.37267 0.37802 Beta virt. eigenvalues -- 0.38230 0.38530 0.38986 0.39603 0.39910 Beta virt. eigenvalues -- 0.39971 0.40605 0.40980 0.41434 0.41923 Beta virt. eigenvalues -- 0.42390 0.43244 0.43478 0.43621 0.44077 Beta virt. eigenvalues -- 0.44511 0.44720 0.44887 0.45755 0.46199 Beta virt. eigenvalues -- 0.47044 0.47198 0.47871 0.48784 0.49049 Beta virt. eigenvalues -- 0.50092 0.50719 0.51300 0.51861 0.52119 Beta virt. eigenvalues -- 0.52822 0.53725 0.54191 0.54673 0.54853 Beta virt. eigenvalues -- 0.55818 0.56257 0.56656 0.57481 0.58174 Beta virt. eigenvalues -- 0.58645 0.59472 0.59495 0.60560 0.60860 Beta virt. eigenvalues -- 0.61689 0.62215 0.62622 0.63263 0.64579 Beta virt. eigenvalues -- 0.65352 0.66071 0.66754 0.68227 0.68399 Beta virt. eigenvalues -- 0.69380 0.70315 0.71656 0.72026 0.72215 Beta virt. eigenvalues -- 0.73928 0.74204 0.75079 0.75107 0.75662 Beta virt. eigenvalues -- 0.76629 0.77158 0.77346 0.77792 0.78656 Beta virt. eigenvalues -- 0.79458 0.80076 0.80474 0.81526 0.81976 Beta virt. eigenvalues -- 0.82172 0.83079 0.83761 0.83937 0.85317 Beta virt. eigenvalues -- 0.85601 0.86186 0.86472 0.87036 0.88470 Beta virt. eigenvalues -- 0.88626 0.88923 0.89727 0.90900 0.91206 Beta virt. eigenvalues -- 0.92067 0.93081 0.93328 0.93676 0.93911 Beta virt. eigenvalues -- 0.94736 0.95369 0.96198 0.96490 0.96794 Beta virt. eigenvalues -- 0.97441 0.98073 0.98838 0.99791 1.00447 Beta virt. eigenvalues -- 1.00953 1.01558 1.02156 1.02501 1.03542 Beta virt. eigenvalues -- 1.03950 1.04642 1.05182 1.05885 1.06609 Beta virt. eigenvalues -- 1.08035 1.08571 1.08969 1.09405 1.09875 Beta virt. eigenvalues -- 1.10421 1.11653 1.12332 1.12891 1.13790 Beta virt. eigenvalues -- 1.14008 1.14839 1.15550 1.16070 1.16968 Beta virt. eigenvalues -- 1.17358 1.18519 1.18815 1.21110 1.21625 Beta virt. eigenvalues -- 1.22002 1.22308 1.23571 1.24126 1.24964 Beta virt. eigenvalues -- 1.25494 1.25576 1.27059 1.27546 1.28851 Beta virt. eigenvalues -- 1.30073 1.30550 1.31283 1.31594 1.33354 Beta virt. eigenvalues -- 1.34149 1.34554 1.35194 1.36088 1.36429 Beta virt. eigenvalues -- 1.37005 1.37875 1.39419 1.40022 1.42193 Beta virt. eigenvalues -- 1.43183 1.44340 1.44477 1.45015 1.45809 Beta virt. eigenvalues -- 1.47071 1.47682 1.47910 1.48508 1.49425 Beta virt. eigenvalues -- 1.50659 1.51916 1.52173 1.52876 1.53239 Beta virt. eigenvalues -- 1.53893 1.54428 1.54848 1.55985 1.57567 Beta virt. eigenvalues -- 1.58583 1.58833 1.59215 1.59969 1.60383 Beta virt. eigenvalues -- 1.60917 1.61879 1.62233 1.62684 1.63832 Beta virt. eigenvalues -- 1.64375 1.64998 1.66098 1.67380 1.67904 Beta virt. eigenvalues -- 1.68359 1.68762 1.69980 1.70558 1.71156 Beta virt. eigenvalues -- 1.72096 1.72623 1.73367 1.74261 1.74741 Beta virt. eigenvalues -- 1.74995 1.75614 1.77441 1.77750 1.79200 Beta virt. eigenvalues -- 1.80226 1.81503 1.82143 1.82387 1.83714 Beta virt. eigenvalues -- 1.85132 1.85510 1.86064 1.87004 1.88841 Beta virt. eigenvalues -- 1.89434 1.90167 1.91161 1.91888 1.93234 Beta virt. eigenvalues -- 1.94065 1.94748 1.95687 1.96775 1.98384 Beta virt. eigenvalues -- 1.99634 2.00331 2.01129 2.02408 2.03189 Beta virt. eigenvalues -- 2.03959 2.06776 2.07012 2.08016 2.09182 Beta virt. eigenvalues -- 2.09350 2.10845 2.11905 2.12380 2.13156 Beta virt. eigenvalues -- 2.13582 2.14810 2.15776 2.16169 2.17752 Beta virt. eigenvalues -- 2.18432 2.19873 2.20758 2.21377 2.23780 Beta virt. eigenvalues -- 2.24818 2.25635 2.26350 2.27505 2.27896 Beta virt. eigenvalues -- 2.29344 2.31194 2.32041 2.32684 2.34145 Beta virt. eigenvalues -- 2.35506 2.36197 2.37518 2.38911 2.39706 Beta virt. eigenvalues -- 2.41187 2.41669 2.44124 2.44805 2.45885 Beta virt. eigenvalues -- 2.49435 2.50406 2.51333 2.53942 2.54331 Beta virt. eigenvalues -- 2.55244 2.56142 2.56344 2.59189 2.61898 Beta virt. eigenvalues -- 2.63392 2.65956 2.66800 2.67878 2.69154 Beta virt. eigenvalues -- 2.72470 2.74481 2.77086 2.77508 2.78519 Beta virt. eigenvalues -- 2.81526 2.83012 2.86254 2.87016 2.88016 Beta virt. eigenvalues -- 2.90368 2.92978 2.93570 2.94429 2.96729 Beta virt. eigenvalues -- 2.97314 2.99186 3.01069 3.03946 3.05299 Beta virt. eigenvalues -- 3.10826 3.12606 3.13317 3.16566 3.18990 Beta virt. eigenvalues -- 3.20096 3.21374 3.22720 3.23427 3.26145 Beta virt. eigenvalues -- 3.28138 3.28538 3.29316 3.30505 3.31795 Beta virt. eigenvalues -- 3.34101 3.35263 3.36713 3.39389 3.40264 Beta virt. eigenvalues -- 3.42007 3.43283 3.45327 3.45736 3.47318 Beta virt. eigenvalues -- 3.47490 3.48836 3.51416 3.52180 3.53052 Beta virt. eigenvalues -- 3.53982 3.54227 3.57044 3.57477 3.58642 Beta virt. eigenvalues -- 3.59973 3.60377 3.63037 3.64266 3.65512 Beta virt. eigenvalues -- 3.65816 3.67056 3.68675 3.70519 3.71309 Beta virt. eigenvalues -- 3.73283 3.73973 3.74779 3.75996 3.77036 Beta virt. eigenvalues -- 3.79417 3.80420 3.82053 3.83678 3.84264 Beta virt. eigenvalues -- 3.85785 3.87489 3.89372 3.90724 3.91645 Beta virt. eigenvalues -- 3.93278 3.94408 3.96670 3.97521 3.98771 Beta virt. eigenvalues -- 3.99416 4.01670 4.02276 4.03473 4.04800 Beta virt. eigenvalues -- 4.04978 4.06303 4.07049 4.07851 4.08132 Beta virt. eigenvalues -- 4.10435 4.12746 4.13008 4.14702 4.15564 Beta virt. eigenvalues -- 4.19079 4.19524 4.20010 4.22132 4.23419 Beta virt. eigenvalues -- 4.24809 4.26147 4.28236 4.29564 4.31654 Beta virt. eigenvalues -- 4.32656 4.33830 4.35461 4.37590 4.38132 Beta virt. eigenvalues -- 4.42292 4.42462 4.45501 4.46330 4.47835 Beta virt. eigenvalues -- 4.48729 4.49490 4.51270 4.55565 4.56419 Beta virt. eigenvalues -- 4.57533 4.58523 4.59016 4.61329 4.63200 Beta virt. eigenvalues -- 4.63900 4.64832 4.65712 4.67632 4.68850 Beta virt. eigenvalues -- 4.70998 4.71442 4.72588 4.75316 4.77817 Beta virt. eigenvalues -- 4.78067 4.80036 4.80809 4.82075 4.84029 Beta virt. eigenvalues -- 4.85899 4.86588 4.87840 4.92702 4.94237 Beta virt. eigenvalues -- 4.95456 4.96142 4.98904 5.00157 5.01113 Beta virt. eigenvalues -- 5.03108 5.04294 5.06783 5.08207 5.08982 Beta virt. eigenvalues -- 5.09396 5.10930 5.13407 5.14398 5.18054 Beta virt. eigenvalues -- 5.18611 5.19472 5.21920 5.22306 5.24763 Beta virt. eigenvalues -- 5.25209 5.26899 5.28651 5.28945 5.33006 Beta virt. eigenvalues -- 5.34037 5.36293 5.37729 5.39826 5.41344 Beta virt. eigenvalues -- 5.44368 5.48341 5.51433 5.51582 5.54830 Beta virt. eigenvalues -- 5.57798 5.60030 5.61705 5.63892 5.68125 Beta virt. eigenvalues -- 5.69460 5.76864 5.80696 5.83650 5.84079 Beta virt. eigenvalues -- 5.86460 5.89673 5.91413 5.92215 5.93723 Beta virt. eigenvalues -- 5.97721 5.99378 6.00228 6.02913 6.07140 Beta virt. eigenvalues -- 6.08253 6.18287 6.23324 6.25747 6.27224 Beta virt. eigenvalues -- 6.29079 6.32276 6.34656 6.35392 6.38645 Beta virt. eigenvalues -- 6.42628 6.46037 6.50529 6.51423 6.53236 Beta virt. eigenvalues -- 6.54761 6.56534 6.58265 6.58775 6.62262 Beta virt. eigenvalues -- 6.64728 6.66449 6.68021 6.70342 6.71183 Beta virt. eigenvalues -- 6.77816 6.79942 6.83200 6.84293 6.84637 Beta virt. eigenvalues -- 6.87460 6.91451 6.96213 6.98184 6.98875 Beta virt. eigenvalues -- 7.02151 7.02452 7.07750 7.10529 7.15249 Beta virt. eigenvalues -- 7.16416 7.18302 7.21691 7.22162 7.28799 Beta virt. eigenvalues -- 7.29743 7.36401 7.47223 7.47831 7.57582 Beta virt. eigenvalues -- 7.67027 7.80687 7.81654 7.95183 8.15493 Beta virt. eigenvalues -- 8.29623 8.33099 13.33859 14.77304 14.81939 Beta virt. eigenvalues -- 15.50026 17.25890 17.42592 17.69586 18.24268 Beta virt. eigenvalues -- 18.76979 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.338582 0.396152 0.003620 -0.004143 0.002244 0.005430 2 C 0.396152 6.207339 0.412999 0.425733 -0.236041 -0.153669 3 H 0.003620 0.412999 0.387759 -0.004690 -0.015828 -0.013974 4 H -0.004143 0.425733 -0.004690 0.383942 -0.035736 -0.022460 5 C 0.002244 -0.236041 -0.015828 -0.035736 5.590185 0.386270 6 H 0.005430 -0.153669 -0.013974 -0.022460 0.386270 0.545989 7 C 0.004687 0.102297 -0.014910 -0.009333 -0.209312 -0.021877 8 H -0.000889 -0.059443 -0.032705 -0.005993 -0.104200 0.029725 9 H -0.016083 0.038341 0.007701 0.006542 0.015307 -0.035895 10 C 0.004570 -0.041866 0.001092 0.002742 0.073036 0.025249 11 H 0.000768 0.005398 -0.000126 -0.000112 -0.001549 -0.005418 12 C -0.001655 0.003862 0.002487 0.000786 -0.013807 -0.006270 13 H -0.000623 -0.001040 -0.000182 0.000233 -0.002977 0.001560 14 H 0.000087 0.000489 0.000217 0.000204 0.006635 -0.000199 15 H 0.000101 0.000824 0.000009 0.000035 -0.009285 -0.000748 16 O -0.009051 0.056289 0.022201 0.010473 -0.114614 -0.111361 17 O -0.001203 -0.002261 0.000247 0.003923 -0.071494 0.003971 18 H 0.000818 0.004250 -0.001200 0.000405 -0.001977 0.008513 19 O -0.000728 -0.000737 -0.000269 -0.000108 -0.001208 0.001366 20 O 0.000447 0.009576 0.000598 0.000371 -0.011560 -0.004548 7 8 9 10 11 12 1 H 0.004687 -0.000889 -0.016083 0.004570 0.000768 -0.001655 2 C 0.102297 -0.059443 0.038341 -0.041866 0.005398 0.003862 3 H -0.014910 -0.032705 0.007701 0.001092 -0.000126 0.002487 4 H -0.009333 -0.005993 0.006542 0.002742 -0.000112 0.000786 5 C -0.209312 -0.104200 0.015307 0.073036 -0.001549 -0.013807 6 H -0.021877 0.029725 -0.035895 0.025249 -0.005418 -0.006270 7 C 6.155049 0.361606 0.388578 -0.271673 0.025970 0.053021 8 H 0.361606 0.649038 -0.057885 -0.068950 0.004977 -0.054332 9 H 0.388578 -0.057885 0.560791 -0.115658 -0.013624 0.019713 10 C -0.271673 -0.068950 -0.115658 6.064331 0.225733 -0.154459 11 H 0.025970 0.004977 -0.013624 0.225733 0.552616 -0.071083 12 C 0.053021 -0.054332 0.019713 -0.154459 -0.071083 6.064577 13 H -0.008949 0.011157 0.006467 -0.003892 0.009522 0.316443 14 H -0.026074 -0.033420 -0.001059 -0.032228 -0.014689 0.443064 15 H 0.002822 -0.002106 -0.003538 -0.011101 -0.033389 0.423582 16 O 0.086716 0.007648 -0.006965 -0.000045 0.008086 -0.003435 17 O 0.015523 -0.008988 0.008267 -0.042041 -0.002592 0.001400 18 H -0.003467 0.001821 -0.000821 0.005869 0.003033 -0.002278 19 O 0.041299 0.027805 0.031664 -0.190243 -0.062786 0.029436 20 O 0.072680 -0.009012 -0.047511 -0.099695 0.041107 -0.008526 13 14 15 16 17 18 1 H -0.000623 0.000087 0.000101 -0.009051 -0.001203 0.000818 2 C -0.001040 0.000489 0.000824 0.056289 -0.002261 0.004250 3 H -0.000182 0.000217 0.000009 0.022201 0.000247 -0.001200 4 H 0.000233 0.000204 0.000035 0.010473 0.003923 0.000405 5 C -0.002977 0.006635 -0.009285 -0.114614 -0.071494 -0.001977 6 H 0.001560 -0.000199 -0.000748 -0.111361 0.003971 0.008513 7 C -0.008949 -0.026074 0.002822 0.086716 0.015523 -0.003467 8 H 0.011157 -0.033420 -0.002106 0.007648 -0.008988 0.001821 9 H 0.006467 -0.001059 -0.003538 -0.006965 0.008267 -0.000821 10 C -0.003892 -0.032228 -0.011101 -0.000045 -0.042041 0.005869 11 H 0.009522 -0.014689 -0.033389 0.008086 -0.002592 0.003033 12 C 0.316443 0.443064 0.423582 -0.003435 0.001400 -0.002278 13 H 0.350505 -0.018180 -0.029895 -0.003554 -0.008645 -0.000423 14 H -0.018180 0.414201 0.019701 0.000669 -0.000703 -0.000221 15 H -0.029895 0.019701 0.412301 0.001912 -0.003394 0.000115 16 O -0.003554 0.000669 0.001912 8.681164 -0.131688 -0.003692 17 O -0.008645 -0.000703 -0.003394 -0.131688 8.383693 0.132199 18 H -0.000423 -0.000221 0.000115 -0.003692 0.132199 0.716568 19 O -0.003191 0.015467 0.022764 0.000732 0.002081 -0.000299 20 O -0.001343 -0.003369 -0.002821 -0.000584 0.001289 -0.000028 19 20 1 H -0.000728 0.000447 2 C -0.000737 0.009576 3 H -0.000269 0.000598 4 H -0.000108 0.000371 5 C -0.001208 -0.011560 6 H 0.001366 -0.004548 7 C 0.041299 0.072680 8 H 0.027805 -0.009012 9 H 0.031664 -0.047511 10 C -0.190243 -0.099695 11 H -0.062786 0.041107 12 C 0.029436 -0.008526 13 H -0.003191 -0.001343 14 H 0.015467 -0.003369 15 H 0.022764 -0.002821 16 O 0.000732 -0.000584 17 O 0.002081 0.001289 18 H -0.000299 -0.000028 19 O 8.597536 -0.233190 20 O -0.233190 8.672382 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.000207 -0.000509 0.000408 -0.000340 0.002515 0.000375 2 C -0.000509 -0.001681 -0.000764 0.001253 0.006100 0.001370 3 H 0.000408 -0.000764 0.000817 -0.000586 0.002556 0.001003 4 H -0.000340 0.001253 -0.000586 0.001106 -0.004368 -0.001489 5 C 0.002515 0.006100 0.002556 -0.004368 -0.016360 0.002695 6 H 0.000375 0.001370 0.001003 -0.001489 0.002695 0.009264 7 C -0.001416 -0.002384 -0.000842 0.002691 0.015996 0.001409 8 H -0.000869 -0.001330 -0.000877 0.000723 0.003709 -0.002266 9 H -0.000431 -0.001899 -0.000829 0.000419 -0.004271 -0.005432 10 C 0.000152 0.001392 -0.000236 -0.000089 -0.013850 -0.003553 11 H 0.000088 -0.000215 -0.000008 -0.000115 -0.000168 -0.000345 12 C 0.000202 0.000234 0.000034 0.000064 0.002676 -0.000140 13 H -0.000080 -0.000186 0.000011 0.000018 -0.000290 -0.000398 14 H 0.000083 0.000122 0.000011 -0.000019 0.000275 0.000097 15 H 0.000042 0.000127 -0.000015 0.000012 0.000321 0.000173 16 O -0.000357 -0.000529 -0.000613 0.000840 -0.000986 -0.001740 17 O -0.000006 -0.000041 -0.000126 0.000158 -0.000268 -0.001218 18 H -0.000024 -0.000092 0.000001 0.000053 0.000450 0.000061 19 O -0.000275 -0.000547 -0.000046 0.000066 -0.000428 -0.000829 20 O 0.000144 -0.000081 0.000007 -0.000019 0.003901 0.000995 7 8 9 10 11 12 1 H -0.001416 -0.000869 -0.000431 0.000152 0.000088 0.000202 2 C -0.002384 -0.001330 -0.001899 0.001392 -0.000215 0.000234 3 H -0.000842 -0.000877 -0.000829 -0.000236 -0.000008 0.000034 4 H 0.002691 0.000723 0.000419 -0.000089 -0.000115 0.000064 5 C 0.015996 0.003709 -0.004271 -0.013850 -0.000168 0.002676 6 H 0.001409 -0.002266 -0.005432 -0.003553 -0.000345 -0.000140 7 C 0.024995 -0.009073 -0.019321 0.006104 -0.005583 0.001303 8 H -0.009073 0.000938 0.004757 0.005424 0.000889 -0.003121 9 H -0.019321 0.004757 0.018727 0.007047 0.002342 -0.002207 10 C 0.006104 0.005424 0.007047 -0.000795 0.011871 -0.013120 11 H -0.005583 0.000889 0.002342 0.011871 0.008093 -0.006483 12 C 0.001303 -0.003121 -0.002207 -0.013120 -0.006483 0.015528 13 H -0.001681 -0.000239 0.001061 0.006275 -0.000042 -0.006082 14 H 0.001495 0.000052 -0.000607 -0.003254 0.000341 0.002091 15 H 0.000654 -0.000245 -0.001254 -0.013268 -0.001243 0.008402 16 O -0.000245 0.000906 0.001058 0.000494 0.000311 -0.000314 17 O -0.001115 0.000143 0.000539 0.001808 -0.000788 -0.000044 18 H -0.000194 -0.000080 -0.000001 0.000132 0.000039 -0.000081 19 O -0.003946 0.003515 0.011432 -0.026148 -0.007471 0.008672 20 O 0.005921 -0.002893 -0.017391 0.019776 0.000734 -0.002445 13 14 15 16 17 18 1 H -0.000080 0.000083 0.000042 -0.000357 -0.000006 -0.000024 2 C -0.000186 0.000122 0.000127 -0.000529 -0.000041 -0.000092 3 H 0.000011 0.000011 -0.000015 -0.000613 -0.000126 0.000001 4 H 0.000018 -0.000019 0.000012 0.000840 0.000158 0.000053 5 C -0.000290 0.000275 0.000321 -0.000986 -0.000268 0.000450 6 H -0.000398 0.000097 0.000173 -0.001740 -0.001218 0.000061 7 C -0.001681 0.001495 0.000654 -0.000245 -0.001115 -0.000194 8 H -0.000239 0.000052 -0.000245 0.000906 0.000143 -0.000080 9 H 0.001061 -0.000607 -0.001254 0.001058 0.000539 -0.000001 10 C 0.006275 -0.003254 -0.013268 0.000494 0.001808 0.000132 11 H -0.000042 0.000341 -0.001243 0.000311 -0.000788 0.000039 12 C -0.006082 0.002091 0.008402 -0.000314 -0.000044 -0.000081 13 H 0.002441 0.001394 -0.003653 0.000175 0.000181 -0.000033 14 H 0.001394 -0.002841 -0.000247 -0.000165 0.000108 0.000013 15 H -0.003653 -0.000247 0.008075 0.000097 -0.000318 0.000015 16 O 0.000175 -0.000165 0.000097 0.000988 -0.000019 0.000023 17 O 0.000181 0.000108 -0.000318 -0.000019 0.001339 -0.000132 18 H -0.000033 0.000013 0.000015 0.000023 -0.000132 -0.000241 19 O -0.000325 -0.000677 0.004049 0.000257 0.000027 -0.000003 20 O 0.000190 0.000084 -0.000813 -0.000235 -0.000072 0.000006 19 20 1 H -0.000275 0.000144 2 C -0.000547 -0.000081 3 H -0.000046 0.000007 4 H 0.000066 -0.000019 5 C -0.000428 0.003901 6 H -0.000829 0.000995 7 C -0.003946 0.005921 8 H 0.003515 -0.002893 9 H 0.011432 -0.017391 10 C -0.026148 0.019776 11 H -0.007471 0.000734 12 C 0.008672 -0.002445 13 H -0.000325 0.000190 14 H -0.000677 0.000084 15 H 0.004049 -0.000813 16 O 0.000257 -0.000235 17 O 0.000027 -0.000072 18 H -0.000003 0.000006 19 O 0.459750 -0.154805 20 O -0.154805 0.853797 Mulliken charges and spin densities: 1 2 1 H 0.276868 -0.000091 2 C -1.168492 0.000339 3 H 0.244955 -0.000093 4 H 0.247188 0.000378 5 C 0.755909 0.000203 6 H 0.368347 0.000033 7 C -0.744653 0.014765 8 H 0.344147 0.000063 9 H 0.215670 -0.006260 10 C 0.629228 -0.013839 11 H 0.328158 0.002249 12 C -1.042529 0.005169 13 H 0.387007 -0.001265 14 H 0.229407 -0.001644 15 H 0.212109 0.000908 16 O -0.490900 -0.000054 17 O -0.279582 0.000155 18 H 0.140814 -0.000086 19 O -0.277391 0.292269 20 O -0.376261 0.706801 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.399481 0.000533 5 C 1.124256 0.000236 7 C -0.184836 0.008568 10 C 0.957386 -0.011590 12 C -0.214005 0.003169 16 O -0.490900 -0.000054 17 O -0.138767 0.000069 19 O -0.277391 0.292269 20 O -0.376261 0.706801 Electronic spatial extent (au): = 1488.5734 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.2817 Y= 0.4401 Z= -0.3583 Tot= 3.3304 Quadrupole moment (field-independent basis, Debye-Ang): XX= -60.4742 YY= -52.8129 ZZ= -52.6395 XY= -4.0581 XZ= -5.3213 YZ= -3.0556 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.1654 YY= 2.4960 ZZ= 2.6694 XY= -4.0581 XZ= -5.3213 YZ= -3.0556 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 36.4601 YYY= 6.0536 ZZZ= -6.4955 XYY= 7.6453 XXY= 17.8580 XXZ= -9.5952 XZZ= 5.1999 YZZ= 5.7712 YYZ= -5.1327 XYZ= -4.4630 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1163.9602 YYYY= -525.5160 ZZZZ= -177.0645 XXXY= 14.5534 XXXZ= -40.8457 YYYX= 32.5226 YYYZ= -12.5035 ZZZX= -8.1689 ZZZY= -10.7288 XXYY= -258.8557 XXZZ= -203.3293 YYZZ= -115.9910 XXYZ= -29.0106 YYXZ= -16.4870 ZZXY= 15.3528 N-N= 4.935444911524D+02 E-N=-2.153977989935D+03 KE= 4.946862027380D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00001 0.03903 0.01393 0.01302 2 C(13) 0.00044 0.49162 0.17542 0.16399 3 H(1) 0.00000 -0.01666 -0.00594 -0.00556 4 H(1) 0.00012 0.54557 0.19467 0.18198 5 C(13) -0.00061 -0.69043 -0.24636 -0.23030 6 H(1) 0.00000 -0.01845 -0.00658 -0.00615 7 C(13) 0.00316 3.55448 1.26833 1.18565 8 H(1) -0.00023 -1.01217 -0.36117 -0.33762 9 H(1) -0.00050 -2.24370 -0.80061 -0.74842 10 C(13) -0.00976 -10.96851 -3.91384 -3.65870 11 H(1) 0.00345 15.43600 5.50795 5.14890 12 C(13) -0.00010 -0.11269 -0.04021 -0.03759 13 H(1) -0.00045 -1.99136 -0.71057 -0.66425 14 H(1) -0.00014 -0.61167 -0.21826 -0.20403 15 H(1) -0.00008 -0.34924 -0.12462 -0.11649 16 O(17) 0.00006 -0.03587 -0.01280 -0.01196 17 O(17) 0.00013 -0.07868 -0.02808 -0.02625 18 H(1) 0.00000 -0.01213 -0.00433 -0.00405 19 O(17) 0.04001 -24.25482 -8.65472 -8.09054 20 O(17) 0.03834 -23.24000 -8.29261 -7.75203 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.001870 -0.000589 -0.001280 2 Atom 0.002501 -0.001124 -0.001377 3 Atom 0.001467 -0.000907 -0.000560 4 Atom 0.001392 -0.000692 -0.000701 5 Atom 0.005271 -0.002762 -0.002509 6 Atom 0.004052 -0.002267 -0.001785 7 Atom 0.006516 0.007199 -0.013716 8 Atom 0.003115 -0.004093 0.000977 9 Atom 0.013806 -0.006036 -0.007771 10 Atom 0.010694 -0.001546 -0.009148 11 Atom 0.006809 0.000459 -0.007268 12 Atom -0.001143 0.002332 -0.001189 13 Atom 0.000353 0.001299 -0.001652 14 Atom -0.002388 0.000971 0.001416 15 Atom -0.003749 0.007365 -0.003616 16 Atom 0.001710 -0.000852 -0.000858 17 Atom 0.001404 0.000143 -0.001547 18 Atom 0.001016 -0.000278 -0.000738 19 Atom -0.540820 0.322648 0.218172 20 Atom -1.042487 0.613680 0.428806 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.001360 0.000465 -0.000159 2 Atom -0.001050 0.000706 -0.000173 3 Atom -0.000417 0.000947 -0.000151 4 Atom -0.000305 0.000063 -0.000030 5 Atom 0.000342 -0.000336 0.000065 6 Atom 0.000196 -0.001345 -0.000036 7 Atom -0.012669 0.005948 -0.002659 8 Atom -0.000375 0.005744 -0.000281 9 Atom -0.006710 0.007464 -0.000641 10 Atom 0.008905 0.002510 0.003323 11 Atom 0.012488 -0.006435 -0.003107 12 Atom 0.005894 0.003750 0.004418 13 Atom 0.003194 0.001356 0.001391 14 Atom 0.003058 0.003340 0.005260 15 Atom 0.002915 0.000807 0.003119 16 Atom 0.001191 0.000999 0.000486 17 Atom 0.001917 -0.000312 0.000070 18 Atom 0.000959 -0.000317 -0.000165 19 Atom -0.494987 0.492609 -1.131966 20 Atom -0.978050 0.920131 -2.040573 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0014 -0.723 -0.258 -0.241 -0.2173 -0.1874 0.9580 1 H(1) Bbb -0.0012 -0.630 -0.225 -0.210 0.3604 0.8967 0.2572 Bcc 0.0025 1.353 0.483 0.451 0.9071 -0.4011 0.1273 Baa -0.0015 -0.202 -0.072 -0.067 -0.2016 -0.1139 0.9728 2 C(13) Bbb -0.0014 -0.188 -0.067 -0.063 0.2293 0.9601 0.1599 Bcc 0.0029 0.390 0.139 0.130 0.9523 -0.2553 0.1674 Baa -0.0010 -0.523 -0.187 -0.174 0.2345 0.9543 -0.1854 3 H(1) Bbb -0.0009 -0.496 -0.177 -0.166 -0.3165 0.2553 0.9136 Bcc 0.0019 1.019 0.364 0.340 0.9192 -0.1556 0.3618 Baa -0.0007 -0.398 -0.142 -0.133 0.1149 0.8943 0.4325 4 H(1) Bbb -0.0007 -0.370 -0.132 -0.123 -0.0892 -0.4244 0.9011 Bcc 0.0014 0.767 0.274 0.256 0.9894 -0.1422 0.0310 Baa -0.0028 -0.376 -0.134 -0.125 -0.0522 0.9599 -0.2755 5 C(13) Bbb -0.0025 -0.335 -0.120 -0.112 0.0294 0.2772 0.9604 Bcc 0.0053 0.711 0.254 0.237 0.9982 0.0420 -0.0427 Baa -0.0023 -1.213 -0.433 -0.405 -0.0371 0.9989 -0.0291 6 H(1) Bbb -0.0021 -1.110 -0.396 -0.370 0.2131 0.0363 0.9764 Bcc 0.0044 2.323 0.829 0.775 0.9763 0.0301 -0.2142 Baa -0.0154 -2.063 -0.736 -0.688 -0.2883 -0.0492 0.9563 7 C(13) Bbb -0.0052 -0.702 -0.251 -0.234 0.6554 0.7180 0.2345 Bcc 0.0206 2.765 0.987 0.922 0.6981 -0.6943 0.1748 Baa -0.0041 -2.194 -0.783 -0.732 0.0770 0.9965 -0.0319 8 H(1) Bbb -0.0038 -2.025 -0.722 -0.675 -0.6351 0.0737 0.7689 Bcc 0.0079 4.219 1.505 1.407 0.7685 -0.0390 0.6386 Baa -0.0107 -5.724 -2.043 -1.909 -0.3662 -0.4096 0.8355 9 H(1) Bbb -0.0072 -3.856 -1.376 -1.286 0.1095 0.8727 0.4758 Bcc 0.0180 9.580 3.418 3.196 0.9241 -0.2658 0.2747 Baa -0.0104 -1.401 -0.500 -0.467 0.0610 -0.4022 0.9135 10 C(13) Bbb -0.0055 -0.739 -0.264 -0.246 -0.4903 0.7852 0.3784 Bcc 0.0159 2.140 0.764 0.714 0.8694 0.4709 0.1493 Baa -0.0107 -5.687 -2.029 -1.897 0.5775 -0.4603 0.6743 11 H(1) Bbb -0.0078 -4.145 -1.479 -1.382 -0.2705 0.6713 0.6900 Bcc 0.0184 9.831 3.508 3.279 0.7703 0.5809 -0.2632 Baa -0.0056 -0.755 -0.269 -0.252 0.8373 -0.5083 -0.2017 12 C(13) Bbb -0.0042 -0.559 -0.199 -0.186 -0.0955 -0.4991 0.8613 Bcc 0.0098 1.314 0.469 0.438 0.5384 0.7019 0.4664 Baa -0.0025 -1.314 -0.469 -0.438 0.7567 -0.4772 -0.4468 13 H(1) Bbb -0.0022 -1.168 -0.417 -0.390 0.1815 -0.5032 0.8449 Bcc 0.0047 2.482 0.886 0.828 0.6280 0.7204 0.2942 Baa -0.0043 -2.310 -0.824 -0.770 0.8643 0.0005 -0.5030 14 H(1) Bbb -0.0040 -2.153 -0.768 -0.718 -0.3200 0.7722 -0.5490 Bcc 0.0084 4.463 1.593 1.489 0.3881 0.6354 0.6676 Baa -0.0045 -2.397 -0.855 -0.800 0.8164 -0.0494 -0.5753 15 H(1) Bbb -0.0044 -2.357 -0.841 -0.786 0.5286 -0.3370 0.7791 Bcc 0.0089 4.755 1.697 1.586 0.2324 0.9402 0.2491 Baa -0.0014 0.099 0.035 0.033 -0.1829 0.8649 -0.4675 16 O(17) Bbb -0.0012 0.085 0.030 0.028 -0.4337 0.3557 0.8279 Bcc 0.0025 -0.184 -0.066 -0.061 0.8823 0.3542 0.3100 Baa -0.0017 0.122 0.044 0.041 0.3122 -0.3605 0.8789 17 O(17) Bbb -0.0011 0.081 0.029 0.027 -0.4950 0.7279 0.4744 Bcc 0.0028 -0.203 -0.072 -0.068 0.8109 0.5832 -0.0488 Baa -0.0008 -0.424 -0.151 -0.141 0.3282 -0.3265 0.8864 18 H(1) Bbb -0.0008 -0.420 -0.150 -0.140 -0.3613 0.8237 0.4371 Bcc 0.0016 0.844 0.301 0.281 0.8728 0.4637 -0.1523 Baa -0.8647 62.567 22.325 20.870 -0.1311 0.6549 0.7443 19 O(17) Bbb -0.7636 55.257 19.717 18.432 0.9428 0.3144 -0.1106 Bcc 1.6283 -117.824 -42.043 -39.302 -0.3064 0.6872 -0.6587 Baa -1.5242 110.288 39.353 36.788 0.2509 0.7260 0.6403 20 O(17) Bbb -1.4848 107.439 38.337 35.838 0.9155 0.0370 -0.4007 Bcc 3.0090 -217.727 -77.690 -72.626 -0.3146 0.6867 -0.6553 --------------------------------------------------------------------------------- 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 -0.001238104 0.003821958 -0.000559906 2 6 0.001083968 0.000299714 0.000709362 3 1 0.001023164 0.000085767 0.003688519 4 1 0.003772604 0.000249655 -0.001545732 5 6 -0.002419063 0.003997043 -0.001806545 6 1 0.000153233 0.000093790 -0.003403372 7 6 -0.000673249 0.001019453 0.000460807 8 1 0.000122602 0.000265944 0.003569755 9 1 -0.001292337 0.003251729 -0.000638474 10 6 0.004958716 -0.003359890 -0.000808343 11 1 -0.000503254 -0.000476988 -0.003049625 12 6 -0.000066614 -0.000891135 0.000640468 13 1 0.002913284 -0.002114041 -0.000025551 14 1 -0.000996995 0.000280051 0.003747270 15 1 -0.002791116 -0.002909816 -0.000996262 16 8 0.009835798 0.005090279 0.011173082 17 8 -0.014994857 -0.009991488 -0.004734780 18 1 0.009955618 -0.003008197 -0.005699755 19 8 -0.003737388 -0.011114577 0.013093235 20 8 -0.005106010 0.015410749 -0.013814154 ------------------------------------------------------------------- Cartesian Forces: Max 0.015410749 RMS 0.005330516 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021257432 RMS 0.003908641 Search for a local minimum. Step number 1 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00288 0.00315 0.00377 0.00494 0.00500 Eigenvalues --- 0.00538 0.01127 0.03163 0.03714 0.04267 Eigenvalues --- 0.04772 0.04784 0.04983 0.05578 0.05671 Eigenvalues --- 0.05686 0.05802 0.07425 0.08031 0.08882 Eigenvalues --- 0.12619 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16236 0.16871 Eigenvalues --- 0.19086 0.19750 0.22037 0.25000 0.25000 Eigenvalues --- 0.28865 0.29051 0.29482 0.30360 0.33754 Eigenvalues --- 0.33898 0.33947 0.34052 0.34113 0.34145 Eigenvalues --- 0.34201 0.34237 0.34312 0.34427 0.34538 Eigenvalues --- 0.36892 0.39219 0.52528 0.61749 RFO step: Lambda=-3.65158227D-03 EMin= 2.88054987D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03515855 RMS(Int)= 0.00053404 Iteration 2 RMS(Cart)= 0.00051736 RMS(Int)= 0.00000848 Iteration 3 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000847 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06992 -0.00403 0.00000 -0.01166 -0.01166 2.05826 R2 2.07086 -0.00376 0.00000 -0.01090 -0.01090 2.05996 R3 2.06807 -0.00406 0.00000 -0.01170 -0.01170 2.05637 R4 2.89009 -0.00679 0.00000 -0.02276 -0.02276 2.86733 R5 2.07420 -0.00338 0.00000 -0.00986 -0.00986 2.06434 R6 2.90286 -0.00740 0.00000 -0.02531 -0.02531 2.87755 R7 2.72628 -0.00921 0.00000 -0.02326 -0.02326 2.70302 R8 2.07503 -0.00356 0.00000 -0.01040 -0.01040 2.06463 R9 2.07243 -0.00354 0.00000 -0.01030 -0.01030 2.06214 R10 2.89897 -0.00745 0.00000 -0.02534 -0.02534 2.87363 R11 2.06615 -0.00300 0.00000 -0.00863 -0.00863 2.05752 R12 2.87251 -0.00657 0.00000 -0.02139 -0.02139 2.85112 R13 2.81048 -0.00973 0.00000 -0.02853 -0.02853 2.78194 R14 2.06432 -0.00355 0.00000 -0.01018 -0.01018 2.05414 R15 2.07140 -0.00383 0.00000 -0.01112 -0.01112 2.06028 R16 2.06933 -0.00413 0.00000 -0.01192 -0.01192 2.05740 R17 2.76009 -0.01738 0.00000 -0.04665 -0.04665 2.71344 R18 1.84097 -0.01185 0.00000 -0.02240 -0.02240 1.81857 R19 2.49582 -0.02126 0.00000 -0.03422 -0.03422 2.46160 A1 1.88871 0.00053 0.00000 0.00233 0.00231 1.89102 A2 1.89566 0.00050 0.00000 0.00387 0.00387 1.89953 A3 1.91922 -0.00040 0.00000 -0.00248 -0.00249 1.91673 A4 1.89336 0.00066 0.00000 0.00411 0.00411 1.89746 A5 1.93348 -0.00085 0.00000 -0.00558 -0.00559 1.92790 A6 1.93236 -0.00039 0.00000 -0.00189 -0.00190 1.93046 A7 1.92221 0.00023 0.00000 0.00256 0.00254 1.92475 A8 1.94447 -0.00081 0.00000 -0.00507 -0.00507 1.93940 A9 1.81913 0.00086 0.00000 0.00460 0.00459 1.82372 A10 1.91835 0.00018 0.00000 -0.00120 -0.00120 1.91715 A11 1.87382 0.00003 0.00000 0.00341 0.00339 1.87721 A12 1.98245 -0.00042 0.00000 -0.00362 -0.00362 1.97884 A13 1.90731 0.00063 0.00000 0.00136 0.00135 1.90866 A14 1.85418 0.00059 0.00000 0.00241 0.00241 1.85659 A15 2.03225 -0.00215 0.00000 -0.01111 -0.01112 2.02113 A16 1.87704 -0.00013 0.00000 0.00491 0.00490 1.88194 A17 1.91378 0.00062 0.00000 0.00143 0.00141 1.91519 A18 1.87242 0.00055 0.00000 0.00224 0.00224 1.87465 A19 1.93754 0.00013 0.00000 -0.00231 -0.00233 1.93521 A20 2.01379 -0.00117 0.00000 -0.00851 -0.00853 2.00527 A21 1.89557 0.00008 0.00000 0.00016 0.00017 1.89574 A22 1.95074 0.00037 0.00000 0.00092 0.00087 1.95161 A23 1.83210 0.00019 0.00000 0.00877 0.00876 1.84087 A24 1.82025 0.00054 0.00000 0.00310 0.00310 1.82334 A25 1.91250 -0.00050 0.00000 -0.00340 -0.00341 1.90909 A26 1.92747 -0.00072 0.00000 -0.00486 -0.00487 1.92259 A27 1.93413 -0.00036 0.00000 -0.00140 -0.00141 1.93272 A28 1.89785 0.00043 0.00000 0.00106 0.00105 1.89890 A29 1.89643 0.00055 0.00000 0.00426 0.00426 1.90070 A30 1.89477 0.00065 0.00000 0.00460 0.00460 1.89937 A31 1.89106 -0.00277 0.00000 -0.01092 -0.01092 1.88014 A32 1.74446 -0.00059 0.00000 -0.00364 -0.00364 1.74082 A33 1.96146 -0.00395 0.00000 -0.01559 -0.01559 1.94587 D1 -1.13803 0.00016 0.00000 0.00083 0.00084 -1.13719 D2 0.99539 -0.00001 0.00000 -0.00237 -0.00236 0.99303 D3 3.13997 -0.00043 0.00000 -0.00666 -0.00667 3.13331 D4 3.05820 0.00029 0.00000 0.00307 0.00307 3.06127 D5 -1.09156 0.00012 0.00000 -0.00013 -0.00013 -1.09170 D6 1.05302 -0.00029 0.00000 -0.00442 -0.00443 1.04858 D7 0.95686 0.00028 0.00000 0.00284 0.00284 0.95970 D8 3.09028 0.00011 0.00000 -0.00036 -0.00036 3.08992 D9 -1.04832 -0.00031 0.00000 -0.00466 -0.00466 -1.05299 D10 0.93760 0.00033 0.00000 -0.00211 -0.00211 0.93549 D11 -1.08273 -0.00013 0.00000 -0.00979 -0.00979 -1.09252 D12 3.11715 0.00005 0.00000 -0.00760 -0.00759 3.10956 D13 3.07325 0.00020 0.00000 -0.00313 -0.00313 3.07012 D14 1.05292 -0.00027 0.00000 -0.01081 -0.01081 1.04211 D15 -1.03039 -0.00008 0.00000 -0.00862 -0.00861 -1.03900 D16 -1.11037 0.00008 0.00000 -0.00206 -0.00207 -1.11243 D17 -3.13069 -0.00039 0.00000 -0.00974 -0.00975 -3.14044 D18 1.06919 -0.00020 0.00000 -0.00755 -0.00755 1.06164 D19 2.75611 0.00043 0.00000 0.00291 0.00292 2.75904 D20 0.71704 -0.00025 0.00000 -0.00371 -0.00371 0.71333 D21 -1.40751 -0.00023 0.00000 -0.00229 -0.00229 -1.40980 D22 0.63863 -0.00024 0.00000 -0.00884 -0.00883 0.62980 D23 -1.60343 0.00014 0.00000 -0.00064 -0.00065 -1.60408 D24 2.64436 0.00011 0.00000 0.00054 0.00054 2.64489 D25 2.81490 -0.00052 0.00000 -0.01441 -0.01440 2.80049 D26 0.57283 -0.00015 0.00000 -0.00622 -0.00622 0.56661 D27 -1.46257 -0.00017 0.00000 -0.00503 -0.00503 -1.46760 D28 -1.43480 -0.00005 0.00000 -0.00660 -0.00659 -1.44139 D29 2.60632 0.00033 0.00000 0.00159 0.00159 2.60791 D30 0.57092 0.00030 0.00000 0.00278 0.00278 0.57370 D31 1.07036 -0.00028 0.00000 -0.00981 -0.00980 1.06056 D32 -1.01987 -0.00004 0.00000 -0.00594 -0.00594 -1.02581 D33 -3.12018 -0.00014 0.00000 -0.00758 -0.00758 -3.12776 D34 -1.16515 0.00022 0.00000 0.00010 0.00011 -1.16504 D35 3.02780 0.00046 0.00000 0.00397 0.00397 3.03177 D36 0.92749 0.00036 0.00000 0.00233 0.00233 0.92982 D37 -3.13528 -0.00046 0.00000 -0.01220 -0.01220 3.13570 D38 1.05767 -0.00022 0.00000 -0.00833 -0.00834 1.04933 D39 -1.04264 -0.00032 0.00000 -0.00998 -0.00998 -1.05262 D40 -1.19341 -0.00028 0.00000 0.01437 0.01436 -1.17905 D41 0.87997 0.00001 0.00000 0.01642 0.01641 0.89638 D42 2.93360 0.00075 0.00000 0.02255 0.02256 2.95616 D43 -2.05935 0.00070 0.00000 0.08197 0.08197 -1.97738 Item Value Threshold Converged? Maximum Force 0.021257 0.000450 NO RMS Force 0.003909 0.000300 NO Maximum Displacement 0.136790 0.001800 NO RMS Displacement 0.035133 0.001200 NO Predicted change in Energy=-1.860179D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.755309 -2.677937 -0.183306 2 6 0 -2.201560 -1.699600 -0.356619 3 1 0 -2.342663 -1.572096 -1.429987 4 1 0 -3.174361 -1.666023 0.129878 5 6 0 -1.292697 -0.615187 0.191373 6 1 0 -1.218504 -0.696786 1.278194 7 6 0 0.095445 -0.697340 -0.429140 8 1 0 0.006498 -0.688353 -1.518033 9 1 0 0.506927 -1.664433 -0.135529 10 6 0 1.082881 0.370774 0.014153 11 1 0 0.940529 0.618829 1.064714 12 6 0 1.116121 1.604417 -0.853801 13 1 0 0.136976 2.076453 -0.847479 14 1 0 1.369863 1.335440 -1.879433 15 1 0 1.852994 2.315783 -0.484594 16 8 0 -1.975031 0.606764 -0.103983 17 8 0 -1.482629 1.611051 0.796421 18 1 0 -2.277755 1.768688 1.315105 19 8 0 2.444684 -0.180745 -0.078159 20 8 0 2.636214 -1.127828 0.795440 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089184 0.000000 3 H 1.766942 1.090085 0.000000 4 H 1.770809 1.088186 1.770232 0.000000 5 C 2.146936 1.517326 2.155669 2.156084 0.000000 6 H 2.519743 2.155145 3.060089 2.466461 1.092403 7 C 2.721855 2.507194 2.776917 3.455790 1.522736 8 H 2.973871 2.692030 2.511437 3.713397 2.148332 9 H 2.479352 2.717723 3.131184 3.690844 2.108655 10 C 4.170006 3.900189 4.194596 4.720810 2.578158 11 H 4.437766 4.155482 4.669372 4.798624 2.696817 12 C 5.199349 4.708580 4.731323 5.483761 3.438231 13 H 5.160048 4.468587 4.449701 5.091788 3.219954 14 H 5.361972 4.928031 4.736942 5.804833 3.896461 15 H 6.168295 5.707809 5.797664 6.442565 4.352343 16 O 3.292997 2.331191 2.576989 2.580435 1.430377 17 O 4.407907 3.578655 3.978565 3.747726 2.314799 18 H 4.721299 3.850907 4.324417 3.742446 2.813534 19 O 4.887429 4.896126 5.165461 5.815755 3.772188 20 O 4.758808 5.005819 5.471665 5.873280 4.007997 6 7 8 9 10 6 H 0.000000 7 C 2.154403 0.000000 8 H 3.052800 1.092557 0.000000 9 H 2.431474 1.091235 1.764788 0.000000 10 C 2.834406 1.520659 2.151265 2.120423 0.000000 11 H 2.537290 2.162884 3.041664 2.615699 1.088795 12 C 3.910423 2.553468 2.632349 3.401825 1.508749 13 H 3.747888 2.805469 2.847949 3.825959 2.132249 14 H 4.560723 2.803513 2.466801 3.575625 2.144436 15 H 4.649418 3.488690 3.674557 4.216143 2.150554 16 O 2.044991 2.468458 2.757412 3.364438 3.069279 17 O 2.372336 3.053029 3.586287 3.944066 2.955008 18 H 2.683642 3.841323 4.391075 4.652431 3.865297 19 O 3.940170 2.430839 2.876743 2.441214 1.472142 20 O 3.908670 2.853142 3.529971 2.385060 2.295444 11 12 13 14 15 11 H 0.000000 12 C 2.164004 0.000000 13 H 2.535123 1.087006 0.000000 14 H 3.060370 1.090255 1.770322 0.000000 15 H 2.472367 1.088732 1.770220 1.772023 0.000000 16 O 3.141097 3.333581 2.678310 3.856359 4.209440 17 O 2.632144 3.078437 2.354172 3.920825 3.641981 18 H 3.426693 4.031071 3.256136 4.868049 4.538867 19 O 2.051331 2.356587 3.318480 2.588174 2.597679 20 O 2.449218 3.534946 4.383240 3.850491 3.756378 16 17 18 19 20 16 O 0.000000 17 O 1.435890 0.000000 18 H 1.858903 0.962346 0.000000 19 O 4.489401 4.404453 5.295555 0.000000 20 O 5.008129 4.946345 5.727736 1.302622 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.765565 -2.672259 0.185854 2 6 0 2.208185 -1.691330 0.353746 3 1 0 2.353056 -1.559228 1.426055 4 1 0 3.178856 -1.655272 -0.136811 5 6 0 1.292333 -0.612970 -0.194553 6 1 0 1.214114 -0.698923 -1.280757 7 6 0 -0.092916 -0.698934 0.431881 8 1 0 0.000386 -0.685519 1.520363 9 1 0 -0.501302 -1.668912 0.143510 10 6 0 -1.086844 0.363169 -0.011342 11 1 0 -0.949833 0.607953 -1.063380 12 6 0 -1.122030 1.599863 0.852181 13 1 0 -0.145015 2.076180 0.840149 14 1 0 -1.370438 1.333575 1.879820 15 1 0 -1.863524 2.306604 0.483343 16 8 0 1.970447 0.613061 0.093524 17 8 0 1.469980 1.611825 -0.808576 18 1 0 2.262302 1.771039 -1.331057 19 8 0 -2.445813 -0.193995 0.088523 20 8 0 -2.636682 -1.145145 -0.780792 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2646573 1.0287625 0.8141561 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 499.5082248141 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 = 499.4962725416 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: "24-hp-ss-r015.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.000914 -0.000690 -0.002861 Ang= 0.35 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) = -497.863901998 A.U. after 16 cycles NFock= 16 Conv=0.72D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000260371 -0.000078662 -0.000168836 2 6 0.000090014 -0.000922713 0.000660372 3 1 -0.000041415 -0.000022811 -0.000023425 4 1 -0.000184319 -0.000238696 -0.000167902 5 6 -0.002476563 0.000056374 -0.002784416 6 1 0.000140550 -0.000253766 0.000282852 7 6 -0.000176651 -0.000230097 0.000427810 8 1 -0.000094809 -0.000114864 -0.000039783 9 1 -0.000092133 0.000074659 -0.000168884 10 6 0.003842164 -0.000669449 -0.001737015 11 1 0.000186681 0.000052902 -0.000022941 12 6 -0.000813704 0.001023385 0.000023229 13 1 0.000528236 0.000245753 -0.000507123 14 1 0.000030381 0.000026048 -0.000036719 15 1 -0.000120896 0.000255037 -0.000174077 16 8 0.004643386 0.002015608 0.004053563 17 8 -0.005657129 -0.001975133 -0.002700230 18 1 0.001399503 0.001416818 0.001000225 19 8 -0.002296312 -0.003066715 0.004983302 20 8 0.001353387 0.002406322 -0.002900001 ------------------------------------------------------------------- Cartesian Forces: Max 0.005657129 RMS 0.001743333 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006370222 RMS 0.001199050 Search for a local minimum. Step number 2 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.80D-03 DEPred=-1.86D-03 R= 9.69D-01 TightC=F SS= 1.41D+00 RLast= 1.37D-01 DXNew= 5.0454D-01 4.1172D-01 Trust test= 9.69D-01 RLast= 1.37D-01 DXMaxT set to 4.12D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00288 0.00314 0.00377 0.00498 0.00500 Eigenvalues --- 0.00541 0.01126 0.03231 0.03769 0.04290 Eigenvalues --- 0.04801 0.04830 0.05041 0.05613 0.05705 Eigenvalues --- 0.05713 0.05841 0.07389 0.07934 0.08767 Eigenvalues --- 0.12538 0.15703 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16109 0.16243 0.16788 Eigenvalues --- 0.18994 0.19613 0.22053 0.23927 0.25056 Eigenvalues --- 0.28936 0.29272 0.29978 0.31091 0.33810 Eigenvalues --- 0.33914 0.33996 0.34071 0.34128 0.34174 Eigenvalues --- 0.34221 0.34289 0.34409 0.34499 0.35358 Eigenvalues --- 0.37096 0.41050 0.52575 0.58839 RFO step: Lambda=-7.25638365D-04 EMin= 2.87938114D-03 Quartic linear search produced a step of -0.02701. Iteration 1 RMS(Cart)= 0.05137187 RMS(Int)= 0.00068355 Iteration 2 RMS(Cart)= 0.00105013 RMS(Int)= 0.00001100 Iteration 3 RMS(Cart)= 0.00000051 RMS(Int)= 0.00001100 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05826 -0.00006 0.00031 -0.00279 -0.00247 2.05579 R2 2.05996 0.00003 0.00029 -0.00237 -0.00207 2.05789 R3 2.05637 0.00008 0.00032 -0.00239 -0.00207 2.05430 R4 2.86733 0.00103 0.00061 -0.00170 -0.00109 2.86624 R5 2.06434 0.00031 0.00027 -0.00132 -0.00106 2.06329 R6 2.87755 0.00220 0.00068 0.00171 0.00239 2.87995 R7 2.70302 0.00057 0.00063 -0.00379 -0.00316 2.69986 R8 2.06463 0.00005 0.00028 -0.00220 -0.00192 2.06272 R9 2.06214 -0.00015 0.00028 -0.00272 -0.00245 2.05969 R10 2.87363 0.00185 0.00068 0.00049 0.00117 2.87480 R11 2.05752 -0.00003 0.00023 -0.00203 -0.00179 2.05573 R12 2.85112 0.00166 0.00058 0.00051 0.00108 2.85221 R13 2.78194 -0.00076 0.00077 -0.00856 -0.00779 2.77415 R14 2.05414 -0.00037 0.00027 -0.00332 -0.00305 2.05110 R15 2.06028 0.00003 0.00030 -0.00239 -0.00209 2.05819 R16 2.05740 0.00003 0.00032 -0.00260 -0.00227 2.05513 R17 2.71344 -0.00292 0.00126 -0.01812 -0.01686 2.69658 R18 1.81857 -0.00038 0.00061 -0.00572 -0.00512 1.81345 R19 2.46160 -0.00350 0.00092 -0.01315 -0.01223 2.44937 A1 1.89102 -0.00018 -0.00006 -0.00093 -0.00099 1.89003 A2 1.89953 -0.00033 -0.00010 -0.00037 -0.00048 1.89905 A3 1.91673 0.00038 0.00007 0.00196 0.00202 1.91875 A4 1.89746 -0.00020 -0.00011 -0.00070 -0.00081 1.89666 A5 1.92790 -0.00011 0.00015 -0.00230 -0.00215 1.92575 A6 1.93046 0.00042 0.00005 0.00227 0.00232 1.93278 A7 1.92475 0.00005 -0.00007 -0.00590 -0.00599 1.91876 A8 1.93940 -0.00091 0.00014 -0.00462 -0.00453 1.93487 A9 1.82372 0.00001 -0.00012 0.00412 0.00399 1.82771 A10 1.91715 -0.00004 0.00003 -0.00357 -0.00358 1.91357 A11 1.87721 -0.00045 -0.00009 -0.00135 -0.00142 1.87579 A12 1.97884 0.00134 0.00010 0.01143 0.01154 1.99037 A13 1.90866 -0.00084 -0.00004 -0.00085 -0.00092 1.90774 A14 1.85659 -0.00103 -0.00007 -0.00572 -0.00578 1.85081 A15 2.02113 0.00300 0.00030 0.01218 0.01247 2.03360 A16 1.88194 0.00037 -0.00013 -0.00256 -0.00270 1.87924 A17 1.91519 -0.00089 -0.00004 -0.00103 -0.00109 1.91409 A18 1.87465 -0.00072 -0.00006 -0.00313 -0.00317 1.87148 A19 1.93521 0.00004 0.00006 -0.00175 -0.00169 1.93352 A20 2.00527 -0.00038 0.00023 -0.00233 -0.00211 2.00315 A21 1.89574 0.00053 0.00000 0.00526 0.00526 1.90100 A22 1.95161 0.00011 -0.00002 -0.00117 -0.00120 1.95041 A23 1.84087 -0.00040 -0.00024 -0.00293 -0.00316 1.83771 A24 1.82334 0.00013 -0.00008 0.00348 0.00340 1.82674 A25 1.90909 0.00091 0.00009 0.00514 0.00523 1.91432 A26 1.92259 -0.00020 0.00013 -0.00283 -0.00270 1.91989 A27 1.93272 0.00032 0.00004 0.00170 0.00173 1.93445 A28 1.89890 -0.00038 -0.00003 -0.00231 -0.00233 1.89657 A29 1.90070 -0.00051 -0.00012 -0.00111 -0.00124 1.89946 A30 1.89937 -0.00015 -0.00012 -0.00067 -0.00080 1.89857 A31 1.88014 0.00637 0.00030 0.02224 0.02254 1.90268 A32 1.74082 0.00399 0.00010 0.02331 0.02341 1.76423 A33 1.94587 0.00480 0.00042 0.01510 0.01552 1.96139 D1 -1.13719 -0.00001 -0.00002 0.00110 0.00107 -1.13612 D2 0.99303 -0.00064 0.00006 -0.01061 -0.01053 0.98249 D3 3.13331 0.00048 0.00018 0.00320 0.00338 3.13668 D4 3.06127 0.00004 -0.00008 0.00245 0.00236 3.06363 D5 -1.09170 -0.00059 0.00000 -0.00926 -0.00924 -1.10094 D6 1.04858 0.00053 0.00012 0.00455 0.00467 1.05325 D7 0.95970 0.00010 -0.00008 0.00335 0.00326 0.96296 D8 3.08992 -0.00053 0.00001 -0.00837 -0.00834 3.08158 D9 -1.05299 0.00059 0.00013 0.00544 0.00557 -1.04742 D10 0.93549 -0.00006 0.00006 -0.00763 -0.00758 0.92791 D11 -1.09252 0.00048 0.00026 -0.00115 -0.00090 -1.09341 D12 3.10956 0.00032 0.00021 -0.00047 -0.00026 3.10930 D13 3.07012 -0.00063 0.00008 -0.02064 -0.02055 3.04957 D14 1.04211 -0.00009 0.00029 -0.01415 -0.01386 1.02825 D15 -1.03900 -0.00025 0.00023 -0.01347 -0.01322 -1.05222 D16 -1.11243 -0.00033 0.00006 -0.01723 -0.01718 -1.12961 D17 -3.14044 0.00021 0.00026 -0.01074 -0.01049 3.13225 D18 1.06164 0.00005 0.00020 -0.01006 -0.00985 1.05179 D19 2.75904 -0.00053 -0.00008 -0.05228 -0.05239 2.70665 D20 0.71333 -0.00040 0.00010 -0.04695 -0.04684 0.66649 D21 -1.40980 -0.00089 0.00006 -0.04878 -0.04870 -1.45850 D22 0.62980 -0.00030 0.00024 -0.04858 -0.04834 0.58146 D23 -1.60408 -0.00015 0.00002 -0.04343 -0.04342 -1.64750 D24 2.64489 -0.00045 -0.00001 -0.05001 -0.05003 2.59486 D25 2.80049 0.00012 0.00039 -0.04126 -0.04086 2.75963 D26 0.56661 0.00026 0.00017 -0.03611 -0.03594 0.53067 D27 -1.46760 -0.00004 0.00014 -0.04269 -0.04255 -1.51015 D28 -1.44139 -0.00032 0.00018 -0.04661 -0.04642 -1.48782 D29 2.60791 -0.00018 -0.00004 -0.04146 -0.04150 2.56641 D30 0.57370 -0.00048 -0.00007 -0.04804 -0.04811 0.52559 D31 1.06056 -0.00035 0.00026 -0.01597 -0.01571 1.04486 D32 -1.02581 -0.00032 0.00016 -0.01459 -0.01443 -1.04024 D33 -3.12776 -0.00020 0.00020 -0.01299 -0.01279 -3.14055 D34 -1.16504 -0.00017 0.00000 -0.01047 -0.01048 -1.17552 D35 3.03177 -0.00014 -0.00011 -0.00909 -0.00920 3.02257 D36 0.92982 -0.00002 -0.00006 -0.00749 -0.00755 0.92226 D37 3.13570 0.00018 0.00033 -0.00843 -0.00810 3.12760 D38 1.04933 0.00021 0.00023 -0.00705 -0.00682 1.04251 D39 -1.05262 0.00033 0.00027 -0.00545 -0.00518 -1.05780 D40 -1.17905 -0.00017 -0.00039 -0.01100 -0.01137 -1.19043 D41 0.89638 -0.00007 -0.00044 -0.01197 -0.01242 0.88396 D42 2.95616 -0.00007 -0.00061 -0.01301 -0.01363 2.94253 D43 -1.97738 0.00004 -0.00221 0.02834 0.02613 -1.95125 Item Value Threshold Converged? Maximum Force 0.006370 0.000450 NO RMS Force 0.001199 0.000300 NO Maximum Displacement 0.162038 0.001800 NO RMS Displacement 0.051200 0.001200 NO Predicted change in Energy=-3.742451D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.743357 -2.667603 -0.212447 2 6 0 -2.199007 -1.691004 -0.361148 3 1 0 -2.352023 -1.544331 -1.429310 4 1 0 -3.166560 -1.676602 0.134225 5 6 0 -1.294465 -0.608135 0.195387 6 1 0 -1.209205 -0.714635 1.278674 7 6 0 0.090326 -0.679791 -0.436914 8 1 0 -0.008206 -0.667179 -1.523927 9 1 0 0.501277 -1.648588 -0.153147 10 6 0 1.091552 0.379446 -0.001194 11 1 0 0.933551 0.655194 1.039193 12 6 0 1.159364 1.592185 -0.897141 13 1 0 0.188176 2.075552 -0.932208 14 1 0 1.437026 1.294079 -1.907229 15 1 0 1.893163 2.305076 -0.528299 16 8 0 -1.989426 0.613280 -0.062244 17 8 0 -1.564858 1.597409 0.879815 18 1 0 -2.362772 1.710355 1.400852 19 8 0 2.442130 -0.193910 -0.048978 20 8 0 2.621939 -1.108927 0.851258 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.087876 0.000000 3 H 1.764361 1.088989 0.000000 4 H 1.768551 1.087089 1.767939 0.000000 5 C 2.146915 1.516751 2.152797 2.156410 0.000000 6 H 2.514527 2.149889 3.054114 2.463004 1.091844 7 C 2.713701 2.503864 2.774409 3.453569 1.524003 8 H 2.955068 2.683259 2.504361 3.707237 2.148021 9 H 2.465824 2.708614 3.127424 3.679184 2.104450 10 C 4.167234 3.904370 4.195073 4.730453 2.589795 11 H 4.446731 4.156743 4.661160 4.802827 2.696676 12 C 5.200037 4.727078 4.738225 5.519266 3.472218 13 H 5.171692 4.495742 4.450087 5.144919 3.266783 14 H 5.355562 4.951951 4.758347 5.846835 3.937062 15 H 6.168596 5.722102 5.800979 6.472518 4.378526 16 O 3.293524 2.333022 2.579851 2.582208 1.428705 17 O 4.406271 3.571525 3.977715 3.720282 2.325075 18 H 4.706690 3.834151 4.313110 3.704308 2.823087 19 O 4.864584 4.886603 5.168448 5.804252 3.767418 20 O 4.755706 5.005023 5.489158 5.860299 4.002396 6 7 8 9 10 6 H 0.000000 7 C 2.152495 0.000000 8 H 3.049463 1.091543 0.000000 9 H 2.418290 1.089941 1.761186 0.000000 10 C 2.851062 1.521278 2.150257 2.117649 0.000000 11 H 2.554443 2.161505 3.034001 2.629819 1.087845 12 C 3.957993 2.552749 2.619314 3.389575 1.509323 13 H 3.824372 2.801216 2.812698 3.817616 2.135335 14 H 4.602982 2.805636 2.466201 3.551298 2.142166 15 H 4.691321 3.488267 3.666167 4.208271 2.151389 16 O 2.042098 2.477454 2.775126 3.365696 3.090442 17 O 2.372999 3.107901 3.650958 3.984020 3.052233 18 H 2.688163 3.886885 4.444208 4.679764 3.958461 19 O 3.919956 2.432603 2.898897 2.427726 1.468019 20 O 3.875024 2.872735 3.571317 2.407752 2.298697 11 12 13 14 15 11 H 0.000000 12 C 2.162946 0.000000 13 H 2.541540 1.085394 0.000000 14 H 3.056643 1.089148 1.766633 0.000000 15 H 2.469818 1.087529 1.767146 1.769639 0.000000 16 O 3.123894 3.401498 2.763518 3.950700 4.260737 17 O 2.674923 3.252534 2.566160 4.107424 3.800196 18 H 3.479929 4.207158 3.476187 5.055211 4.710446 19 O 2.044726 2.356906 3.318262 2.584074 2.603083 20 O 2.449101 3.534406 4.386896 3.845478 3.753626 16 17 18 19 20 16 O 0.000000 17 O 1.426970 0.000000 18 H 1.866444 0.959638 0.000000 19 O 4.504489 4.486360 5.367990 0.000000 20 O 5.006512 4.985412 5.753064 1.296153 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.737111 -2.669148 0.236195 2 6 0 2.190389 -1.691706 0.386592 3 1 0 2.338464 -1.544444 1.455369 4 1 0 3.160079 -1.675752 -0.104539 5 6 0 1.286398 -0.610593 -0.174236 6 1 0 1.206074 -0.717567 -1.257854 7 6 0 -0.101024 -0.684493 0.452010 8 1 0 -0.007282 -0.671382 1.539442 9 1 0 -0.509026 -1.654095 0.166743 10 6 0 -1.102188 0.372853 0.011581 11 1 0 -0.940111 0.648567 -1.028189 12 6 0 -1.176056 1.585740 0.906849 13 1 0 -0.205881 2.070823 0.946025 14 1 0 -1.457620 1.287448 1.915802 15 1 0 -1.909481 2.297230 0.534576 16 8 0 1.978078 0.612117 0.086064 17 8 0 1.555917 1.595216 -0.858149 18 1 0 2.355908 1.709408 -1.375718 19 8 0 -2.451954 -0.202859 0.053620 20 8 0 -2.626208 -1.118460 -0.847114 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2430012 1.0069688 0.8105921 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 497.8463056261 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 = 497.8343749325 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: "24-hp-ss-r015.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 -0.000687 0.005122 0.002094 Ang= -0.64 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 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) = -497.863865418 A.U. after 16 cycles NFock= 16 Conv=0.44D-08 -V/T= 2.0057 = 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 0.000233674 -0.000797942 0.000001362 2 6 0.000044513 -0.000356989 -0.000016848 3 1 -0.000314399 -0.000022910 -0.000850389 4 1 -0.000718488 -0.000016710 0.000275015 5 6 -0.001058950 -0.000125039 0.000737195 6 1 0.000430878 0.000087135 0.000764060 7 6 -0.000122042 0.000033222 -0.000162281 8 1 -0.000134149 -0.000108633 -0.000789686 9 1 0.000137822 -0.000872429 -0.000048583 10 6 0.000725839 -0.000243446 0.000464850 11 1 -0.000372580 0.000476694 0.000814134 12 6 0.000109757 -0.000112443 0.000803621 13 1 -0.001699828 0.000411529 0.000208546 14 1 0.000040704 -0.000034762 -0.000867073 15 1 0.000410642 0.000679946 0.000135667 16 8 0.000523531 0.001055553 -0.000265255 17 8 0.003412729 -0.000227554 -0.002451918 18 1 -0.001975889 0.000103237 0.001281397 19 8 0.000208683 0.001435678 -0.001187664 20 8 0.000117553 -0.001364139 0.001153850 ------------------------------------------------------------------- Cartesian Forces: Max 0.003412729 RMS 0.000862423 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005187292 RMS 0.001094816 Search for a local minimum. Step number 3 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 DE= 3.66D-05 DEPred=-3.74D-04 R=-9.77D-02 Trust test=-9.77D-02 RLast= 1.77D-01 DXMaxT set to 2.06D-01 ITU= -1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.54641. Iteration 1 RMS(Cart)= 0.02782684 RMS(Int)= 0.00020191 Iteration 2 RMS(Cart)= 0.00031808 RMS(Int)= 0.00000274 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000274 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05579 0.00081 0.00135 0.00000 0.00135 2.05714 R2 2.05789 0.00088 0.00113 0.00000 0.00113 2.05902 R3 2.05430 0.00077 0.00113 0.00000 0.00113 2.05543 R4 2.86624 0.00152 0.00059 0.00000 0.00059 2.86684 R5 2.06329 0.00078 0.00058 0.00000 0.00058 2.06386 R6 2.87995 -0.00075 -0.00131 0.00000 -0.00131 2.87864 R7 2.69986 0.00010 0.00173 0.00000 0.00173 2.70159 R8 2.06272 0.00080 0.00105 0.00000 0.00105 2.06376 R9 2.05969 0.00081 0.00134 0.00000 0.00134 2.06103 R10 2.87480 0.00100 -0.00064 0.00000 -0.00064 2.87416 R11 2.05573 0.00095 0.00098 0.00000 0.00098 2.05671 R12 2.85221 0.00054 -0.00059 0.00000 -0.00059 2.85161 R13 2.77415 0.00027 0.00426 0.00000 0.00426 2.77841 R14 2.05110 0.00170 0.00166 0.00000 0.00166 2.05276 R15 2.05819 0.00082 0.00114 0.00000 0.00114 2.05933 R16 2.05513 0.00077 0.00124 0.00000 0.00124 2.05637 R17 2.69658 -0.00043 0.00921 0.00000 0.00921 2.70579 R18 1.81345 0.00235 0.00280 0.00000 0.00280 1.81625 R19 2.44937 0.00178 0.00668 0.00000 0.00668 2.45605 A1 1.89003 -0.00019 0.00054 0.00000 0.00054 1.89057 A2 1.89905 -0.00009 0.00026 0.00000 0.00026 1.89932 A3 1.91875 0.00019 -0.00110 0.00000 -0.00110 1.91764 A4 1.89666 -0.00019 0.00044 0.00000 0.00044 1.89710 A5 1.92575 0.00027 0.00117 0.00000 0.00117 1.92692 A6 1.93278 0.00000 -0.00127 0.00000 -0.00127 1.93151 A7 1.91876 -0.00059 0.00327 0.00000 0.00328 1.92204 A8 1.93487 0.00225 0.00248 0.00000 0.00249 1.93736 A9 1.82771 0.00132 -0.00218 0.00000 -0.00218 1.82553 A10 1.91357 -0.00029 0.00196 0.00000 0.00197 1.91554 A11 1.87579 0.00100 0.00078 0.00000 0.00077 1.87656 A12 1.99037 -0.00365 -0.00630 0.00000 -0.00630 1.98407 A13 1.90774 0.00101 0.00050 0.00000 0.00051 1.90825 A14 1.85081 0.00197 0.00316 0.00000 0.00315 1.85397 A15 2.03360 -0.00519 -0.00681 0.00000 -0.00681 2.02679 A16 1.87924 -0.00084 0.00148 0.00000 0.00148 1.88072 A17 1.91409 0.00188 0.00060 0.00000 0.00061 1.91470 A18 1.87148 0.00138 0.00173 0.00000 0.00173 1.87321 A19 1.93352 0.00025 0.00092 0.00000 0.00092 1.93445 A20 2.00315 -0.00091 0.00116 0.00000 0.00116 2.00431 A21 1.90100 0.00037 -0.00287 0.00000 -0.00287 1.89812 A22 1.95041 -0.00033 0.00065 0.00000 0.00065 1.95107 A23 1.83771 -0.00010 0.00173 0.00000 0.00172 1.83943 A24 1.82674 0.00085 -0.00186 0.00000 -0.00186 1.82489 A25 1.91432 -0.00086 -0.00286 0.00000 -0.00286 1.91146 A26 1.91989 0.00040 0.00147 0.00000 0.00147 1.92137 A27 1.93445 0.00043 -0.00095 0.00000 -0.00095 1.93351 A28 1.89657 0.00008 0.00127 0.00000 0.00127 1.89784 A29 1.89946 0.00012 0.00068 0.00000 0.00068 1.90014 A30 1.89857 -0.00018 0.00044 0.00000 0.00044 1.89901 A31 1.90268 -0.00125 -0.01232 0.00000 -0.01232 1.89037 A32 1.76423 -0.00023 -0.01279 0.00000 -0.01279 1.75144 A33 1.96139 -0.00020 -0.00848 0.00000 -0.00848 1.95291 D1 -1.13612 0.00028 -0.00058 0.00000 -0.00058 -1.13670 D2 0.98249 0.00101 0.00576 0.00000 0.00575 0.98825 D3 3.13668 -0.00130 -0.00184 0.00000 -0.00184 3.13484 D4 3.06363 0.00024 -0.00129 0.00000 -0.00129 3.06234 D5 -1.10094 0.00096 0.00505 0.00000 0.00505 -1.09589 D6 1.05325 -0.00135 -0.00255 0.00000 -0.00255 1.05070 D7 0.96296 0.00029 -0.00178 0.00000 -0.00178 0.96118 D8 3.08158 0.00102 0.00456 0.00000 0.00455 3.08613 D9 -1.04742 -0.00129 -0.00304 0.00000 -0.00304 -1.05046 D10 0.92791 0.00065 0.00414 0.00000 0.00415 0.93205 D11 -1.09341 0.00010 0.00049 0.00000 0.00049 -1.09292 D12 3.10930 0.00005 0.00014 0.00000 0.00014 3.10944 D13 3.04957 0.00119 0.01123 0.00000 0.01123 3.06080 D14 1.02825 0.00064 0.00757 0.00000 0.00757 1.03582 D15 -1.05222 0.00059 0.00723 0.00000 0.00722 -1.04500 D16 -1.12961 -0.00020 0.00939 0.00000 0.00939 -1.12022 D17 3.13225 -0.00076 0.00573 0.00000 0.00573 3.13799 D18 1.05179 -0.00081 0.00538 0.00000 0.00538 1.05717 D19 2.70665 0.00105 0.02863 0.00000 0.02863 2.73528 D20 0.66649 0.00063 0.02559 0.00000 0.02559 0.69208 D21 -1.45850 0.00263 0.02661 0.00000 0.02660 -1.43190 D22 0.58146 0.00053 0.02642 0.00000 0.02642 0.60787 D23 -1.64750 0.00153 0.02372 0.00000 0.02372 -1.62378 D24 2.59486 0.00076 0.02734 0.00000 0.02734 2.62220 D25 2.75963 -0.00053 0.02233 0.00000 0.02233 2.78196 D26 0.53067 0.00047 0.01964 0.00000 0.01964 0.55031 D27 -1.51015 -0.00030 0.02325 0.00000 0.02325 -1.48690 D28 -1.48782 0.00023 0.02537 0.00000 0.02537 -1.46245 D29 2.56641 0.00123 0.02267 0.00000 0.02267 2.58909 D30 0.52559 0.00046 0.02629 0.00000 0.02629 0.55188 D31 1.04486 -0.00042 0.00858 0.00000 0.00858 1.05344 D32 -1.04024 -0.00024 0.00788 0.00000 0.00788 -1.03235 D33 -3.14055 -0.00055 0.00699 0.00000 0.00698 -3.13356 D34 -1.17552 0.00030 0.00572 0.00000 0.00573 -1.16979 D35 3.02257 0.00048 0.00502 0.00000 0.00502 3.02760 D36 0.92226 0.00017 0.00413 0.00000 0.00413 0.92639 D37 3.12760 0.00010 0.00443 0.00000 0.00443 3.13203 D38 1.04251 0.00028 0.00373 0.00000 0.00373 1.04624 D39 -1.05780 -0.00003 0.00283 0.00000 0.00283 -1.05497 D40 -1.19043 -0.00014 0.00621 0.00000 0.00621 -1.18422 D41 0.88396 0.00028 0.00678 0.00000 0.00678 0.89075 D42 2.94253 0.00025 0.00745 0.00000 0.00745 2.94998 D43 -1.95125 0.00022 -0.01428 0.00000 -0.01428 -1.96553 Item Value Threshold Converged? Maximum Force 0.005187 0.000450 NO RMS Force 0.001095 0.000300 NO Maximum Displacement 0.087582 0.001800 NO RMS Displacement 0.027910 0.001200 NO Predicted change in Energy=-1.261646D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.749795 -2.673450 -0.196502 2 6 0 -2.200372 -1.695847 -0.358686 3 1 0 -2.346874 -1.559661 -1.429757 4 1 0 -3.170823 -1.670965 0.131895 5 6 0 -1.293502 -0.612073 0.193135 6 1 0 -1.214303 -0.704944 1.278442 7 6 0 0.093142 -0.689456 -0.432729 8 1 0 -0.000145 -0.678853 -1.520783 9 1 0 0.504413 -1.657313 -0.143554 10 6 0 1.086829 0.374662 0.007154 11 1 0 0.937236 0.635238 1.053223 12 6 0 1.135802 1.599007 -0.873578 13 1 0 0.160118 2.076373 -0.886073 14 1 0 1.400559 1.316853 -1.892329 15 1 0 1.871267 2.311016 -0.504415 16 8 0 -1.981661 0.609729 -0.085159 17 8 0 -1.520139 1.605470 0.834446 18 1 0 -2.316670 1.742667 1.354506 19 8 0 2.443694 -0.186960 -0.064920 20 8 0 2.629846 -1.119622 0.820901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088591 0.000000 3 H 1.765771 1.089588 0.000000 4 H 1.769786 1.087688 1.769192 0.000000 5 C 2.146927 1.517065 2.154366 2.156233 0.000000 6 H 2.517385 2.152768 3.057385 2.464901 1.092149 7 C 2.718170 2.505695 2.775788 3.454798 1.523311 8 H 2.965369 2.688075 2.508236 3.710638 2.148196 9 H 2.473214 2.713600 3.129487 3.685569 2.106748 10 C 4.168800 3.902119 4.194834 4.725225 2.583449 11 H 4.441775 4.155963 4.665635 4.800372 2.696614 12 C 5.199902 4.717121 4.734506 5.500065 3.453732 13 H 5.165665 4.481037 4.449870 5.116051 3.241210 14 H 5.359391 4.939142 4.746742 5.824266 3.915084 15 H 6.168614 5.714406 5.799234 6.456295 4.364263 16 O 3.293239 2.332023 2.578290 2.581237 1.429619 17 O 4.407352 3.575609 3.978463 3.735421 2.319513 18 H 4.714771 3.843428 4.319538 3.725217 2.817881 19 O 4.877017 4.891870 5.166878 5.810664 3.770139 20 O 4.757178 5.005444 5.479675 5.867408 4.005541 6 7 8 9 10 6 H 0.000000 7 C 2.153546 0.000000 8 H 3.051315 1.092097 0.000000 9 H 2.425503 1.090648 1.763156 0.000000 10 C 2.841994 1.520940 2.150813 2.119161 0.000000 11 H 2.544786 2.162259 3.038260 2.622099 1.088364 12 C 3.932223 2.553145 2.626384 3.396352 1.509009 13 H 3.782841 2.803537 2.831927 3.822341 2.133652 14 H 4.580279 2.804469 2.466345 3.564682 2.143406 15 H 4.668548 3.488510 3.670764 4.212618 2.150934 16 O 2.043676 2.472548 2.765478 3.365034 3.078865 17 O 2.372485 3.078164 3.616023 3.962455 2.999263 18 H 2.685480 3.862205 4.415579 4.665036 3.907761 19 O 3.931142 2.431642 2.886840 2.434940 1.470272 20 O 3.893429 2.862080 3.548889 2.395152 2.296948 11 12 13 14 15 11 H 0.000000 12 C 2.163525 0.000000 13 H 2.538041 1.086275 0.000000 14 H 3.058683 1.089753 1.768648 0.000000 15 H 2.471210 1.088186 1.768827 1.770942 0.000000 16 O 3.133133 3.364350 2.716566 3.899398 4.232636 17 O 2.651020 3.157754 2.450551 4.006131 3.713755 18 H 3.450373 4.111515 3.356491 4.953892 4.617079 19 O 2.048333 2.356733 3.318387 2.586312 2.600138 20 O 2.449171 3.534738 4.384940 3.848269 3.755154 16 17 18 19 20 16 O 0.000000 17 O 1.431844 0.000000 18 H 1.862368 0.961117 0.000000 19 O 4.496543 4.442256 5.329099 0.000000 20 O 5.007754 4.964744 5.739813 1.299688 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.752204 -2.671329 0.208518 2 6 0 2.199869 -1.692022 0.368466 3 1 0 2.346288 -1.553097 1.439197 4 1 0 3.170090 -1.665254 -0.122472 5 6 0 1.289553 -0.612182 -0.185390 6 1 0 1.210302 -0.707619 -1.270471 7 6 0 -0.096657 -0.692420 0.441074 8 1 0 -0.003069 -0.679203 1.529073 9 1 0 -0.505085 -1.662135 0.154102 10 6 0 -1.093696 0.367740 -0.000776 11 1 0 -0.945215 0.626526 -1.047447 12 6 0 -1.146105 1.593816 0.877347 13 1 0 -0.171867 2.074159 0.888513 14 1 0 -1.409693 1.313046 1.896783 15 1 0 -1.883836 2.302803 0.506890 16 8 0 1.974096 0.612291 0.090069 17 8 0 1.509279 1.604657 -0.831522 18 1 0 2.305230 1.743150 -1.352125 19 8 0 -2.448833 -0.197831 0.072927 20 8 0 -2.632434 -1.132947 -0.810835 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2545481 1.0188106 0.8124589 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 498.7293122303 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 = 498.7173661079 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.86D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Lowest energy guess from the checkpoint file: "24-hp-ss-r015.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.000321 0.002287 0.001023 Ang= -0.29 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.000365 -0.002835 -0.001071 Ang= 0.35 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 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) = -497.864058255 A.U. after 11 cycles NFock= 11 Conv=0.94D-08 -V/T= 2.0057 = 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 -0.000036451 -0.000402732 -0.000087484 2 6 0.000072752 -0.000663194 0.000347366 3 1 -0.000163995 -0.000027104 -0.000399068 4 1 -0.000425446 -0.000133638 0.000030245 5 6 -0.001824118 0.000012446 -0.001201486 6 1 0.000270344 -0.000098246 0.000497698 7 6 -0.000141365 -0.000119894 0.000156488 8 1 -0.000111644 -0.000113966 -0.000381607 9 1 0.000015547 -0.000354631 -0.000108045 10 6 0.002465584 -0.000534112 -0.000720847 11 1 -0.000110063 0.000258376 0.000357623 12 6 -0.000409899 0.000490400 0.000432761 13 1 -0.000615695 0.000351353 -0.000115706 14 1 0.000007617 0.000012603 -0.000413608 15 1 0.000109436 0.000449110 -0.000034833 16 8 0.002727480 0.001581423 0.002176454 17 8 -0.001318886 -0.001278041 -0.002778170 18 1 -0.000120151 0.000864906 0.001127204 19 8 -0.001183658 -0.000984283 0.002232459 20 8 0.000792610 0.000689224 -0.001117446 ------------------------------------------------------------------- Cartesian Forces: Max 0.002778170 RMS 0.000937090 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002685153 RMS 0.000674576 Search for a local minimum. Step number 4 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 3 2 4 ITU= 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00289 0.00377 0.00401 0.00492 0.00501 Eigenvalues --- 0.00543 0.01637 0.03284 0.03583 0.04444 Eigenvalues --- 0.04759 0.04886 0.04965 0.05606 0.05700 Eigenvalues --- 0.05726 0.05826 0.07613 0.07919 0.08813 Eigenvalues --- 0.12519 0.13200 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16007 0.16019 0.16782 0.17408 Eigenvalues --- 0.18729 0.20024 0.21460 0.25000 0.28189 Eigenvalues --- 0.29114 0.29684 0.30407 0.31820 0.33910 Eigenvalues --- 0.33962 0.34064 0.34121 0.34169 0.34188 Eigenvalues --- 0.34220 0.34290 0.34430 0.34671 0.35227 Eigenvalues --- 0.38406 0.42863 0.52770 0.58678 RFO step: Lambda=-4.17330458D-04 EMin= 2.89499426D-03 Quartic linear search produced a step of -0.00728. Iteration 1 RMS(Cart)= 0.03615999 RMS(Int)= 0.00046758 Iteration 2 RMS(Cart)= 0.00068250 RMS(Int)= 0.00001630 Iteration 3 RMS(Cart)= 0.00000043 RMS(Int)= 0.00001629 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05714 0.00033 0.00001 -0.00079 -0.00078 2.05636 R2 2.05902 0.00041 0.00001 -0.00030 -0.00029 2.05873 R3 2.05543 0.00039 0.00001 -0.00039 -0.00038 2.05505 R4 2.86684 0.00125 0.00000 0.00298 0.00298 2.86982 R5 2.06386 0.00052 0.00000 0.00066 0.00066 2.06452 R6 2.87864 0.00062 -0.00001 0.00290 0.00289 2.88153 R7 2.70159 0.00028 0.00001 -0.00175 -0.00174 2.69984 R8 2.06376 0.00039 0.00001 -0.00025 -0.00025 2.06352 R9 2.06103 0.00029 0.00001 -0.00085 -0.00084 2.06019 R10 2.87416 0.00138 0.00000 0.00476 0.00476 2.87892 R11 2.05671 0.00042 0.00001 -0.00006 -0.00005 2.05666 R12 2.85161 0.00110 0.00000 0.00370 0.00369 2.85531 R13 2.77841 -0.00030 0.00003 -0.00621 -0.00619 2.77222 R14 2.05276 0.00071 0.00001 -0.00002 -0.00001 2.05275 R15 2.05933 0.00039 0.00001 -0.00039 -0.00038 2.05895 R16 2.05637 0.00036 0.00001 -0.00061 -0.00060 2.05577 R17 2.70579 -0.00181 0.00006 -0.01601 -0.01596 2.68984 R18 1.81625 0.00083 0.00002 -0.00201 -0.00199 1.81426 R19 2.45605 -0.00114 0.00004 -0.00992 -0.00988 2.44618 A1 1.89057 -0.00019 0.00000 -0.00170 -0.00170 1.88887 A2 1.89932 -0.00022 0.00000 -0.00110 -0.00111 1.89821 A3 1.91764 0.00029 -0.00001 0.00314 0.00313 1.92078 A4 1.89710 -0.00020 0.00000 -0.00199 -0.00198 1.89512 A5 1.92692 0.00006 0.00001 -0.00123 -0.00122 1.92570 A6 1.93151 0.00023 -0.00001 0.00273 0.00272 1.93423 A7 1.92204 -0.00032 0.00002 -0.00263 -0.00262 1.91942 A8 1.93736 0.00080 0.00001 0.00218 0.00219 1.93955 A9 1.82553 0.00072 -0.00001 0.00888 0.00887 1.83440 A10 1.91554 -0.00020 0.00001 -0.00672 -0.00671 1.90883 A11 1.87656 0.00033 0.00000 0.00039 0.00039 1.87695 A12 1.98407 -0.00131 -0.00004 -0.00158 -0.00165 1.98242 A13 1.90825 0.00012 0.00000 -0.00365 -0.00365 1.90461 A14 1.85397 0.00061 0.00002 0.00201 0.00202 1.85599 A15 2.02679 -0.00139 -0.00004 0.00039 0.00035 2.02713 A16 1.88072 -0.00028 0.00001 -0.00156 -0.00155 1.87917 A17 1.91470 0.00060 0.00000 0.00047 0.00047 1.91517 A18 1.87321 0.00039 0.00001 0.00237 0.00237 1.87558 A19 1.93445 0.00016 0.00001 -0.00436 -0.00442 1.93003 A20 2.00431 -0.00072 0.00001 -0.00451 -0.00459 1.99972 A21 1.89812 0.00048 -0.00002 0.01029 0.01028 1.90840 A22 1.95107 -0.00014 0.00000 -0.00745 -0.00749 1.94358 A23 1.83943 -0.00027 0.00001 -0.00148 -0.00143 1.83800 A24 1.82489 0.00058 -0.00001 0.00940 0.00939 1.83428 A25 1.91146 0.00003 -0.00002 0.00276 0.00274 1.91420 A26 1.92137 0.00010 0.00001 -0.00109 -0.00108 1.92029 A27 1.93351 0.00038 -0.00001 0.00375 0.00374 1.93724 A28 1.89784 -0.00015 0.00001 -0.00303 -0.00302 1.89482 A29 1.90014 -0.00021 0.00000 -0.00191 -0.00191 1.89823 A30 1.89901 -0.00017 0.00000 -0.00064 -0.00063 1.89838 A31 1.89037 0.00269 -0.00007 0.02365 0.02358 1.91394 A32 1.75144 0.00210 -0.00008 0.02668 0.02661 1.77804 A33 1.95291 0.00251 -0.00005 0.01870 0.01865 1.97156 D1 -1.13670 0.00015 0.00000 0.00065 0.00064 -1.13606 D2 0.98825 0.00022 0.00003 -0.00816 -0.00813 0.98011 D3 3.13484 -0.00046 -0.00001 -0.00328 -0.00328 3.13156 D4 3.06234 0.00016 -0.00001 0.00154 0.00153 3.06388 D5 -1.09589 0.00023 0.00003 -0.00727 -0.00725 -1.10314 D6 1.05070 -0.00046 -0.00002 -0.00239 -0.00239 1.04831 D7 0.96118 0.00021 -0.00001 0.00305 0.00304 0.96423 D8 3.08613 0.00028 0.00003 -0.00576 -0.00573 3.08040 D9 -1.05046 -0.00040 -0.00002 -0.00088 -0.00088 -1.05134 D10 0.93205 0.00035 0.00003 0.02317 0.02319 0.95525 D11 -1.09292 0.00029 0.00000 0.02573 0.02573 -1.06719 D12 3.10944 0.00020 0.00000 0.02104 0.02104 3.13048 D13 3.06080 0.00035 0.00007 0.01676 0.01682 3.07762 D14 1.03582 0.00029 0.00005 0.01932 0.01936 1.05518 D15 -1.04500 0.00020 0.00004 0.01462 0.01466 -1.03033 D16 -1.12022 -0.00026 0.00006 0.01136 0.01142 -1.10880 D17 3.13799 -0.00032 0.00003 0.01392 0.01396 -3.13124 D18 1.05717 -0.00041 0.00003 0.00922 0.00926 1.06643 D19 2.73528 0.00036 0.00017 0.01696 0.01714 2.75242 D20 0.69208 0.00022 0.00015 0.01546 0.01561 0.70769 D21 -1.43190 0.00108 0.00016 0.02471 0.02487 -1.40703 D22 0.60787 0.00016 0.00016 0.02837 0.02854 0.63642 D23 -1.62378 0.00082 0.00014 0.04634 0.04648 -1.57730 D24 2.62220 0.00020 0.00017 0.03016 0.03033 2.65253 D25 2.78196 -0.00024 0.00013 0.02412 0.02427 2.80622 D26 0.55031 0.00042 0.00012 0.04209 0.04220 0.59251 D27 -1.48690 -0.00020 0.00014 0.02591 0.02605 -1.46085 D28 -1.46245 -0.00003 0.00015 0.02385 0.02401 -1.43844 D29 2.58909 0.00063 0.00014 0.04182 0.04194 2.63103 D30 0.55188 0.00001 0.00016 0.02563 0.02579 0.57767 D31 1.05344 -0.00042 0.00005 -0.02101 -0.02094 1.03250 D32 -1.03235 -0.00031 0.00005 -0.01833 -0.01826 -1.05062 D33 -3.13356 -0.00042 0.00004 -0.01924 -0.01918 3.13045 D34 -1.16979 0.00010 0.00003 -0.00445 -0.00444 -1.17423 D35 3.02760 0.00021 0.00003 -0.00177 -0.00176 3.02584 D36 0.92639 0.00010 0.00002 -0.00268 -0.00267 0.92372 D37 3.13203 0.00016 0.00003 -0.00447 -0.00445 3.12758 D38 1.04624 0.00027 0.00002 -0.00179 -0.00176 1.04447 D39 -1.05497 0.00016 0.00002 -0.00271 -0.00268 -1.05765 D40 -1.18422 -0.00018 0.00004 -0.00301 -0.00292 -1.18714 D41 0.89075 0.00011 0.00004 -0.00374 -0.00370 0.88705 D42 2.94998 0.00009 0.00004 -0.00855 -0.00856 2.94142 D43 -1.96553 0.00010 -0.00009 0.03593 0.03584 -1.92969 Item Value Threshold Converged? Maximum Force 0.002685 0.000450 NO RMS Force 0.000675 0.000300 NO Maximum Displacement 0.145998 0.001800 NO RMS Displacement 0.036372 0.001200 NO Predicted change in Energy=-2.122029D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.755825 -2.679651 -0.172773 2 6 0 -2.204499 -1.704176 -0.349617 3 1 0 -2.350342 -1.585730 -1.422727 4 1 0 -3.176156 -1.672607 0.137737 5 6 0 -1.297225 -0.609315 0.183686 6 1 0 -1.218383 -0.686426 1.270604 7 6 0 0.094790 -0.700537 -0.432034 8 1 0 0.006096 -0.688793 -1.520329 9 1 0 0.494865 -1.672654 -0.143123 10 6 0 1.096682 0.356998 0.013788 11 1 0 0.956811 0.597093 1.066055 12 6 0 1.113886 1.604973 -0.837842 13 1 0 0.130335 2.066021 -0.830995 14 1 0 1.371088 1.351616 -1.865837 15 1 0 1.839570 2.323169 -0.462299 16 8 0 -1.974631 0.613023 -0.113268 17 8 0 -1.512787 1.640192 0.757188 18 1 0 -2.281936 1.789625 1.311986 19 8 0 2.454769 -0.189422 -0.081634 20 8 0 2.681514 -1.131528 0.776652 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088179 0.000000 3 H 1.764227 1.089433 0.000000 4 H 1.768585 1.087487 1.767643 0.000000 5 C 2.150272 1.518644 2.154764 2.159418 0.000000 6 H 2.518953 2.152523 3.056814 2.467552 1.092498 7 C 2.721926 2.510142 2.782752 3.459573 1.524840 8 H 2.980568 2.699685 2.523257 3.720726 2.146772 9 H 2.465872 2.707435 3.120921 3.681750 2.109285 10 C 4.170472 3.908746 4.209483 4.731998 2.587164 11 H 4.430590 4.158586 4.679317 4.805697 2.704564 12 C 5.199573 4.711742 4.745899 5.486232 3.429292 13 H 5.149005 4.460668 4.454121 5.084158 3.197643 14 H 5.375422 4.941823 4.761659 5.817015 3.894315 15 H 6.167568 5.708476 5.810102 6.440791 4.342378 16 O 3.300473 2.340537 2.586573 2.594373 1.428696 17 O 4.425487 3.590025 3.982475 3.758345 2.331449 18 H 4.738748 3.869569 4.344693 3.763714 2.828008 19 O 4.892713 4.906635 5.180473 5.827115 3.784727 20 O 4.794587 5.046734 5.510276 5.917202 4.056436 6 7 8 9 10 6 H 0.000000 7 C 2.150256 0.000000 8 H 3.047731 1.091966 0.000000 9 H 2.430327 1.090203 1.761697 0.000000 10 C 2.833346 1.523458 2.153270 2.122803 0.000000 11 H 2.533916 2.161294 3.040846 2.612902 1.088336 12 C 3.890442 2.553158 2.637111 3.407149 1.510964 13 H 3.716413 2.795402 2.842467 3.818866 2.137345 14 H 4.549313 2.809993 2.479083 3.589112 2.144191 15 H 4.627278 3.491128 3.681437 4.228086 2.155081 16 O 2.043424 2.471751 2.756416 3.365059 3.084583 17 O 2.400713 3.078565 3.594199 3.976956 3.001426 18 H 2.695123 3.858930 4.404505 4.670690 3.892660 19 O 3.945581 2.439983 2.883611 2.458654 1.466997 20 O 3.956173 2.887528 3.553870 2.433153 2.304205 11 12 13 14 15 11 H 0.000000 12 C 2.159935 0.000000 13 H 2.537638 1.086271 0.000000 14 H 3.055638 1.089549 1.766562 0.000000 15 H 2.468698 1.087868 1.767356 1.770116 0.000000 16 O 3.159810 3.323839 2.656541 3.848487 4.194586 17 O 2.698586 3.073234 2.324543 3.908999 3.632066 18 H 3.460072 4.023365 3.238489 4.861584 4.518802 19 O 2.044425 2.364249 3.324388 2.594715 2.614668 20 O 2.458960 3.542949 4.395151 3.855641 3.765475 16 17 18 19 20 16 O 0.000000 17 O 1.423401 0.000000 18 H 1.873547 0.960064 0.000000 19 O 4.501610 4.448888 5.319321 0.000000 20 O 5.051247 5.027421 5.784077 1.294462 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.738621 -2.695068 0.165861 2 6 0 2.195011 -1.722114 0.336748 3 1 0 2.347822 -1.600994 1.408589 4 1 0 3.164050 -1.698932 -0.156256 5 6 0 1.292254 -0.622850 -0.195162 6 1 0 1.206648 -0.703148 -1.281338 7 6 0 -0.096800 -0.702339 0.428816 8 1 0 -0.001784 -0.687471 1.516538 9 1 0 -0.505213 -1.672656 0.145574 10 6 0 -1.093926 0.360554 -0.014946 11 1 0 -0.958444 0.596061 -1.068822 12 6 0 -1.097646 1.611536 0.832428 13 1 0 -0.110998 2.065752 0.818358 14 1 0 -1.350684 1.363494 1.862750 15 1 0 -1.820509 2.333434 0.458545 16 8 0 1.979756 0.595792 0.093668 17 8 0 1.520011 1.623131 -0.777698 18 1 0 2.286976 1.765341 -1.337398 19 8 0 -2.455174 -0.176141 0.090133 20 8 0 -2.693324 -1.119600 -0.763565 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2671006 1.0181458 0.8028679 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 498.6398056048 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 = 498.6278433372 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: "24-hp-ss-r015.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 -0.001264 -0.002917 0.004612 Ang= -0.64 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 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) = -497.863994076 A.U. after 16 cycles NFock= 16 Conv=0.58D-08 -V/T= 2.0057 = 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 0.000444669 -0.000248327 0.000271157 2 6 -0.000091034 0.001249419 -0.000375319 3 1 -0.000166986 0.000005557 -0.000588131 4 1 -0.000454376 0.000151201 0.000266462 5 6 0.001416788 0.000647706 0.002189928 6 1 -0.000033845 -0.000105737 0.000836367 7 6 0.000660991 -0.000005034 -0.000377386 8 1 0.000191591 0.000001448 -0.000599310 9 1 0.000381792 -0.000644253 0.000218175 10 6 -0.001342564 0.000373203 0.001112235 11 1 -0.000248262 -0.000019140 0.000907310 12 6 0.000758878 -0.000575663 -0.000556451 13 1 0.000083959 -0.000142787 0.000062204 14 1 0.000355481 -0.000075095 -0.000614004 15 1 0.000475498 0.000295116 0.000228565 16 8 -0.003052361 -0.000327560 -0.002089992 17 8 0.003629610 -0.000389530 0.000233077 18 1 -0.002416576 -0.000939766 0.000586613 19 8 0.000367821 0.002899307 -0.004095547 20 8 -0.000961074 -0.002150064 0.002384046 ------------------------------------------------------------------- Cartesian Forces: Max 0.004095547 RMS 0.001219334 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004378713 RMS 0.000959485 Search for a local minimum. Step number 5 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 DE= 6.42D-05 DEPred=-2.12D-04 R=-3.02D-01 Trust test=-3.02D-01 RLast= 1.39D-01 DXMaxT set to 1.03D-01 ITU= -1 0 -1 1 0 Eigenvalues --- 0.00291 0.00377 0.00446 0.00472 0.00501 Eigenvalues --- 0.00542 0.01712 0.03302 0.04133 0.04434 Eigenvalues --- 0.04776 0.04864 0.05030 0.05593 0.05687 Eigenvalues --- 0.05696 0.05821 0.07689 0.07994 0.08834 Eigenvalues --- 0.12649 0.15802 0.16000 0.16000 0.16000 Eigenvalues --- 0.16007 0.16018 0.16172 0.16854 0.17751 Eigenvalues --- 0.19515 0.20115 0.23989 0.25091 0.27832 Eigenvalues --- 0.29068 0.29624 0.30197 0.32810 0.33473 Eigenvalues --- 0.33910 0.34002 0.34083 0.34133 0.34175 Eigenvalues --- 0.34219 0.34288 0.34367 0.34527 0.35387 Eigenvalues --- 0.36975 0.39419 0.53497 0.59506 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-1.63706689D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.42462 0.57538 Iteration 1 RMS(Cart)= 0.02762815 RMS(Int)= 0.00024360 Iteration 2 RMS(Cart)= 0.00036734 RMS(Int)= 0.00000484 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000484 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05636 0.00045 0.00045 0.00092 0.00136 2.05772 R2 2.05873 0.00060 0.00017 0.00127 0.00144 2.06017 R3 2.05505 0.00053 0.00022 0.00113 0.00135 2.05640 R4 2.86982 -0.00052 -0.00172 0.00163 -0.00009 2.86973 R5 2.06452 0.00084 -0.00038 0.00182 0.00144 2.06596 R6 2.88153 0.00120 -0.00166 0.00272 0.00106 2.88259 R7 2.69984 -0.00028 0.00100 -0.00029 0.00071 2.70055 R8 2.06352 0.00058 0.00014 0.00123 0.00137 2.06489 R9 2.06019 0.00077 0.00048 0.00125 0.00174 2.06192 R10 2.87892 -0.00008 -0.00274 0.00259 -0.00015 2.87877 R11 2.05666 0.00091 0.00003 0.00168 0.00171 2.05837 R12 2.85531 0.00010 -0.00213 0.00217 0.00004 2.85535 R13 2.77222 -0.00072 0.00356 -0.00212 0.00144 2.77366 R14 2.05275 -0.00014 0.00000 0.00093 0.00094 2.05369 R15 2.05895 0.00068 0.00022 0.00131 0.00154 2.06049 R16 2.05577 0.00059 0.00035 0.00113 0.00147 2.05725 R17 2.68984 -0.00007 0.00918 -0.00447 0.00471 2.69455 R18 1.81426 0.00213 0.00115 0.00219 0.00334 1.81759 R19 2.44618 0.00298 0.00568 -0.00010 0.00558 2.45176 A1 1.88887 0.00015 0.00098 -0.00027 0.00071 1.88958 A2 1.89821 0.00026 0.00064 -0.00017 0.00047 1.89868 A3 1.92078 -0.00052 -0.00180 -0.00009 -0.00189 1.91889 A4 1.89512 -0.00002 0.00114 -0.00088 0.00026 1.89537 A5 1.92570 0.00027 0.00070 0.00081 0.00151 1.92721 A6 1.93423 -0.00014 -0.00156 0.00055 -0.00101 1.93322 A7 1.91942 0.00042 0.00151 0.00040 0.00190 1.92132 A8 1.93955 -0.00064 -0.00126 0.00107 -0.00019 1.93936 A9 1.83440 -0.00134 -0.00510 -0.00014 -0.00524 1.82916 A10 1.90883 0.00005 0.00386 -0.00102 0.00285 1.91167 A11 1.87695 -0.00022 -0.00022 0.00086 0.00065 1.87760 A12 1.98242 0.00170 0.00095 -0.00110 -0.00014 1.98228 A13 1.90461 0.00006 0.00210 0.00047 0.00257 1.90717 A14 1.85599 -0.00085 -0.00116 0.00023 -0.00093 1.85506 A15 2.02713 0.00166 -0.00020 -0.00082 -0.00102 2.02611 A16 1.87917 0.00022 0.00089 -0.00089 0.00000 1.87917 A17 1.91517 -0.00083 -0.00027 0.00009 -0.00018 1.91499 A18 1.87558 -0.00034 -0.00136 0.00089 -0.00047 1.87511 A19 1.93003 -0.00046 0.00254 -0.00113 0.00142 1.93145 A20 1.99972 0.00145 0.00264 0.00031 0.00298 2.00270 A21 1.90840 -0.00098 -0.00591 -0.00028 -0.00619 1.90221 A22 1.94358 0.00018 0.00431 -0.00010 0.00423 1.94781 A23 1.83800 0.00059 0.00082 0.00087 0.00168 1.83969 A24 1.83428 -0.00092 -0.00540 0.00048 -0.00493 1.82935 A25 1.91420 -0.00012 -0.00158 -0.00024 -0.00182 1.91238 A26 1.92029 0.00013 0.00062 0.00059 0.00121 1.92150 A27 1.93724 -0.00016 -0.00215 0.00126 -0.00089 1.93636 A28 1.89482 0.00008 0.00174 -0.00064 0.00110 1.89592 A29 1.89823 0.00014 0.00110 -0.00048 0.00062 1.89885 A30 1.89838 -0.00006 0.00036 -0.00055 -0.00019 1.89819 A31 1.91394 -0.00438 -0.01356 0.00022 -0.01335 1.90059 A32 1.77804 -0.00286 -0.01531 0.00176 -0.01354 1.76450 A33 1.97156 -0.00374 -0.01073 0.00056 -0.01017 1.96138 D1 -1.13606 -0.00017 -0.00037 0.00070 0.00033 -1.13573 D2 0.98011 -0.00025 0.00468 0.00039 0.00508 0.98519 D3 3.13156 0.00059 0.00189 -0.00042 0.00147 3.13302 D4 3.06388 -0.00020 -0.00088 0.00058 -0.00030 3.06357 D5 -1.10314 -0.00028 0.00417 0.00027 0.00445 -1.09869 D6 1.04831 0.00056 0.00138 -0.00054 0.00083 1.04914 D7 0.96423 -0.00027 -0.00175 0.00079 -0.00096 0.96327 D8 3.08040 -0.00034 0.00330 0.00049 0.00379 3.08419 D9 -1.05134 0.00050 0.00051 -0.00033 0.00018 -1.05116 D10 0.95525 -0.00065 -0.01335 -0.00409 -0.01744 0.93781 D11 -1.06719 -0.00049 -0.01481 -0.00341 -0.01821 -1.08540 D12 3.13048 -0.00046 -0.01210 -0.00421 -0.01631 3.11417 D13 3.07762 -0.00050 -0.00968 -0.00358 -0.01326 3.06436 D14 1.05518 -0.00035 -0.01114 -0.00290 -0.01403 1.04115 D15 -1.03033 -0.00031 -0.00844 -0.00370 -0.01213 -1.04247 D16 -1.10880 0.00037 -0.00657 -0.00392 -0.01050 -1.11930 D17 -3.13124 0.00053 -0.00803 -0.00324 -0.01127 3.14067 D18 1.06643 0.00057 -0.00533 -0.00404 -0.00937 1.05705 D19 2.75242 -0.00065 -0.00986 0.00230 -0.00756 2.74486 D20 0.70769 -0.00037 -0.00898 0.00151 -0.00746 0.70023 D21 -1.40703 -0.00135 -0.01431 0.00289 -0.01142 -1.41845 D22 0.63642 -0.00028 -0.01642 -0.00440 -0.02083 0.61559 D23 -1.57730 -0.00131 -0.02674 -0.00355 -0.03029 -1.60759 D24 2.65253 -0.00039 -0.01745 -0.00415 -0.02160 2.63092 D25 2.80622 0.00039 -0.01396 -0.00433 -0.01830 2.78793 D26 0.59251 -0.00065 -0.02428 -0.00348 -0.02776 0.56475 D27 -1.46085 0.00028 -0.01499 -0.00408 -0.01907 -1.47992 D28 -1.43844 0.00002 -0.01381 -0.00484 -0.01866 -1.45710 D29 2.63103 -0.00101 -0.02413 -0.00399 -0.02812 2.60291 D30 0.57767 -0.00009 -0.01484 -0.00459 -0.01943 0.55824 D31 1.03250 0.00059 0.01205 -0.00543 0.00662 1.03912 D32 -1.05062 0.00048 0.01051 -0.00486 0.00564 -1.04497 D33 3.13045 0.00058 0.01104 -0.00538 0.00565 3.13610 D34 -1.17423 -0.00014 0.00255 -0.00404 -0.00148 -1.17571 D35 3.02584 -0.00024 0.00101 -0.00347 -0.00246 3.02338 D36 0.92372 -0.00015 0.00154 -0.00399 -0.00245 0.92127 D37 3.12758 -0.00042 0.00256 -0.00527 -0.00272 3.12487 D38 1.04447 -0.00052 0.00102 -0.00471 -0.00369 1.04078 D39 -1.05765 -0.00043 0.00154 -0.00523 -0.00368 -1.06134 D40 -1.18714 0.00059 0.00168 0.01231 0.01398 -1.17316 D41 0.88705 -0.00011 0.00213 0.01131 0.01344 0.90049 D42 2.94142 -0.00006 0.00492 0.01181 0.01674 2.95817 D43 -1.92969 0.00041 -0.02062 0.05001 0.02938 -1.90030 Item Value Threshold Converged? Maximum Force 0.004379 0.000450 NO RMS Force 0.000959 0.000300 NO Maximum Displacement 0.106620 0.001800 NO RMS Displacement 0.027587 0.001200 NO Predicted change in Energy=-1.824918D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.756741 -2.675542 -0.187830 2 6 0 -2.205132 -1.697720 -0.356692 3 1 0 -2.350636 -1.569207 -1.429465 4 1 0 -3.177363 -1.669023 0.131284 5 6 0 -1.296581 -0.610038 0.188848 6 1 0 -1.218011 -0.696708 1.275831 7 6 0 0.094561 -0.693745 -0.431288 8 1 0 0.005046 -0.686045 -1.520279 9 1 0 0.501930 -1.662951 -0.139331 10 6 0 1.090023 0.371536 0.010203 11 1 0 0.938364 0.628810 1.057705 12 6 0 1.128647 1.602639 -0.864996 13 1 0 0.147399 2.069529 -0.880059 14 1 0 1.399743 1.328779 -1.884994 15 1 0 1.854214 2.323130 -0.491366 16 8 0 -1.977827 0.612905 -0.098486 17 8 0 -1.514636 1.621002 0.797266 18 1 0 -2.283965 1.733204 1.363534 19 8 0 2.446911 -0.183337 -0.062528 20 8 0 2.642677 -1.125348 0.807859 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088901 0.000000 3 H 1.765884 1.090196 0.000000 4 H 1.770051 1.088199 1.769005 0.000000 5 C 2.149405 1.518596 2.156380 2.159191 0.000000 6 H 2.519586 2.154429 3.059856 2.468693 1.093259 7 C 2.722886 2.510402 2.782404 3.460222 1.525402 8 H 2.972778 2.694867 2.517431 3.717746 2.149680 9 H 2.475740 2.715997 3.132149 3.689236 2.109732 10 C 4.174682 3.908258 4.204433 4.731715 2.586750 11 H 4.442262 4.158705 4.672773 4.803904 2.699006 12 C 5.204503 4.718562 4.741797 5.498915 3.447935 13 H 5.159518 4.472190 4.447744 5.104275 3.226099 14 H 5.373857 4.948791 4.761425 5.831131 3.915354 15 H 6.173965 5.715213 5.806124 6.453041 4.358173 16 O 3.297081 2.336092 2.583041 2.588219 1.429072 17 O 4.414671 3.580826 3.979278 3.745992 2.322769 18 H 4.703375 3.838832 4.325645 3.727164 2.800999 19 O 4.888504 4.901162 5.177413 5.820419 3.776108 20 O 4.769631 5.018471 5.489609 5.884404 4.020755 6 7 8 9 10 6 H 0.000000 7 C 2.153395 0.000000 8 H 3.051919 1.092690 0.000000 9 H 2.427860 1.091123 1.763024 0.000000 10 C 2.840771 1.523379 2.153608 2.123052 0.000000 11 H 2.540577 2.162927 3.040711 2.622124 1.089243 12 C 3.921344 2.555546 2.632480 3.403445 1.510986 13 H 3.763545 2.799977 2.832549 3.821750 2.136419 14 H 4.576685 2.812003 2.477441 3.578247 2.145696 15 H 4.656283 3.493068 3.678752 4.223913 2.155059 16 O 2.044787 2.472424 2.764155 3.366063 3.079249 17 O 2.385118 3.075209 3.605956 3.965866 2.994141 18 H 2.654887 3.843026 4.405532 4.642594 3.881937 19 O 3.935277 2.435170 2.887984 2.445017 1.467760 20 O 3.912498 2.866124 3.545463 2.401872 2.299490 11 12 13 14 15 11 H 0.000000 12 C 2.163638 0.000000 13 H 2.540910 1.086766 0.000000 14 H 3.059788 1.090362 1.768325 0.000000 15 H 2.471664 1.088648 1.768789 1.771293 0.000000 16 O 3.137069 3.349222 2.692433 3.887424 4.214708 17 O 2.658850 3.122562 2.403530 3.971590 3.674603 18 H 3.420032 4.077905 3.325410 4.928103 4.573094 19 O 2.047002 2.360399 3.321373 2.589293 2.611047 20 O 2.458491 3.540148 4.391210 3.849556 3.768508 16 17 18 19 20 16 O 0.000000 17 O 1.425895 0.000000 18 H 1.867162 0.961829 0.000000 19 O 4.495954 4.437199 5.299808 0.000000 20 O 5.019168 4.982550 5.722927 1.297414 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.757067 -2.677055 0.197731 2 6 0 2.204782 -1.697705 0.359381 3 1 0 2.354259 -1.562994 1.430847 4 1 0 3.175078 -1.670444 -0.132512 5 6 0 1.292653 -0.614307 -0.188709 6 1 0 1.209997 -0.707167 -1.274877 7 6 0 -0.095964 -0.696396 0.437273 8 1 0 -0.002249 -0.682481 1.525848 9 1 0 -0.503145 -1.667764 0.152323 10 6 0 -1.094570 0.365067 -0.006310 11 1 0 -0.947312 0.616674 -1.055814 12 6 0 -1.131477 1.600998 0.862132 13 1 0 -0.150812 2.069274 0.870780 14 1 0 -1.398255 1.332492 1.884689 15 1 0 -1.859460 2.318417 0.487293 16 8 0 1.973348 0.611133 0.089138 17 8 0 1.505329 1.613579 -0.810438 18 1 0 2.272309 1.723636 -1.380302 19 8 0 -2.450413 -0.191199 0.074782 20 8 0 -2.648267 -1.138329 -0.789557 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2571483 1.0198850 0.8094681 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 498.7298193885 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 = 498.7178575890 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.88D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-ss-r015.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 0.001638 0.001721 -0.004081 Ang= 0.54 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 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) = -497.864168693 A.U. after 15 cycles NFock= 15 Conv=0.77D-08 -V/T= 2.0057 = 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 0.000043263 -0.000062774 0.000023653 2 6 0.000123158 0.000095687 0.000014252 3 1 -0.000007044 0.000025388 -0.000030139 4 1 -0.000053701 0.000028088 0.000032724 5 6 0.000022898 -0.000163713 -0.000172298 6 1 0.000034313 -0.000095777 0.000089436 7 6 -0.000115030 -0.000071193 -0.000054092 8 1 -0.000030330 0.000032118 -0.000043478 9 1 0.000055923 0.000007439 0.000002107 10 6 0.000104861 -0.000153915 0.000216194 11 1 -0.000060650 0.000072855 -0.000005682 12 6 0.000001477 -0.000119693 0.000046706 13 1 -0.000076136 -0.000007562 0.000013701 14 1 0.000024305 -0.000028931 -0.000039275 15 1 0.000024335 0.000023974 0.000033932 16 8 -0.000051645 0.000135519 -0.000004961 17 8 0.000141050 -0.000042785 -0.000261896 18 1 -0.000222196 0.000198548 0.000264930 19 8 -0.000029107 0.000559055 -0.000595741 20 8 0.000070254 -0.000432329 0.000469928 ------------------------------------------------------------------- Cartesian Forces: Max 0.000595741 RMS 0.000163833 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000640185 RMS 0.000109109 Search for a local minimum. Step number 6 out of a maximum of 105 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= -1.75D-04 DEPred=-1.82D-04 R= 9.57D-01 TightC=F SS= 1.41D+00 RLast= 9.62D-02 DXNew= 1.7311D-01 2.8846D-01 Trust test= 9.57D-01 RLast= 9.62D-02 DXMaxT set to 1.73D-01 ITU= 1 -1 0 -1 1 0 Eigenvalues --- 0.00292 0.00377 0.00445 0.00489 0.00513 Eigenvalues --- 0.00568 0.01745 0.03309 0.04141 0.04442 Eigenvalues --- 0.04785 0.04887 0.05023 0.05598 0.05692 Eigenvalues --- 0.05705 0.05826 0.07767 0.08064 0.08822 Eigenvalues --- 0.12661 0.15772 0.15996 0.16000 0.16000 Eigenvalues --- 0.16005 0.16027 0.16249 0.16898 0.17712 Eigenvalues --- 0.19508 0.20088 0.24278 0.25088 0.28056 Eigenvalues --- 0.29062 0.29757 0.30565 0.33770 0.33911 Eigenvalues --- 0.33943 0.34080 0.34133 0.34171 0.34210 Eigenvalues --- 0.34267 0.34287 0.34501 0.34923 0.36255 Eigenvalues --- 0.38701 0.41497 0.52486 0.59269 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-2.09026320D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.83383 0.07746 0.08871 Iteration 1 RMS(Cart)= 0.00283135 RMS(Int)= 0.00001468 Iteration 2 RMS(Cart)= 0.00001373 RMS(Int)= 0.00000069 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000069 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05772 0.00008 -0.00016 0.00039 0.00023 2.05796 R2 2.06017 0.00003 -0.00021 0.00035 0.00013 2.06031 R3 2.05640 0.00006 -0.00019 0.00039 0.00020 2.05660 R4 2.86973 -0.00014 -0.00025 -0.00021 -0.00046 2.86927 R5 2.06596 0.00010 -0.00030 0.00061 0.00031 2.06627 R6 2.88259 -0.00004 -0.00043 0.00046 0.00002 2.88261 R7 2.70055 0.00031 0.00004 0.00064 0.00068 2.70123 R8 2.06489 0.00005 -0.00021 0.00037 0.00016 2.06505 R9 2.06192 0.00001 -0.00021 0.00032 0.00010 2.06203 R10 2.87877 0.00002 -0.00040 0.00044 0.00004 2.87881 R11 2.05837 0.00002 -0.00028 0.00040 0.00012 2.05849 R12 2.85535 -0.00014 -0.00033 -0.00005 -0.00038 2.85497 R13 2.77366 0.00000 0.00031 -0.00034 -0.00003 2.77364 R14 2.05369 0.00007 -0.00015 0.00029 0.00014 2.05383 R15 2.06049 0.00005 -0.00022 0.00040 0.00018 2.06067 R16 2.05725 0.00004 -0.00019 0.00035 0.00016 2.05741 R17 2.69455 0.00008 0.00063 -0.00034 0.00029 2.69484 R18 1.81759 0.00036 -0.00038 0.00107 0.00070 1.81829 R19 2.45176 0.00064 -0.00005 0.00111 0.00106 2.45282 A1 1.88958 0.00002 0.00003 0.00018 0.00022 1.88980 A2 1.89868 0.00002 0.00002 0.00015 0.00017 1.89885 A3 1.91889 -0.00001 0.00004 -0.00017 -0.00013 1.91876 A4 1.89537 0.00001 0.00013 -0.00012 0.00001 1.89538 A5 1.92721 -0.00002 -0.00014 0.00011 -0.00003 1.92718 A6 1.93322 -0.00003 -0.00007 -0.00014 -0.00022 1.93301 A7 1.92132 -0.00001 -0.00008 -0.00015 -0.00023 1.92109 A8 1.93936 0.00002 -0.00016 -0.00013 -0.00029 1.93907 A9 1.82916 -0.00002 0.00008 -0.00055 -0.00047 1.82869 A10 1.91167 -0.00003 0.00012 -0.00023 -0.00011 1.91156 A11 1.87760 0.00005 -0.00014 0.00092 0.00078 1.87838 A12 1.98228 -0.00001 0.00017 0.00017 0.00034 1.98261 A13 1.90717 0.00002 -0.00010 0.00005 -0.00005 1.90712 A14 1.85506 0.00011 -0.00003 0.00053 0.00051 1.85557 A15 2.02611 -0.00018 0.00014 -0.00058 -0.00044 2.02568 A16 1.87917 -0.00001 0.00014 0.00013 0.00026 1.87944 A17 1.91499 0.00007 -0.00001 0.00001 0.00000 1.91498 A18 1.87511 0.00000 -0.00013 -0.00008 -0.00021 1.87490 A19 1.93145 0.00003 0.00016 0.00018 0.00034 1.93179 A20 2.00270 -0.00015 -0.00009 -0.00064 -0.00073 2.00197 A21 1.90221 0.00016 0.00012 0.00036 0.00048 1.90268 A22 1.94781 0.00002 -0.00004 -0.00010 -0.00014 1.94767 A23 1.83969 0.00002 -0.00015 0.00115 0.00100 1.84068 A24 1.82935 -0.00007 -0.00001 -0.00082 -0.00084 1.82851 A25 1.91238 -0.00005 0.00006 -0.00035 -0.00029 1.91210 A26 1.92150 -0.00001 -0.00011 0.00006 -0.00004 1.92146 A27 1.93636 -0.00001 -0.00018 0.00008 -0.00011 1.93625 A28 1.89592 0.00003 0.00008 0.00010 0.00018 1.89610 A29 1.89885 0.00003 0.00007 0.00010 0.00016 1.89902 A30 1.89819 0.00002 0.00009 0.00001 0.00010 1.89829 A31 1.90059 0.00033 0.00013 0.00043 0.00056 1.90115 A32 1.76450 0.00031 -0.00011 0.00113 0.00102 1.76552 A33 1.96138 -0.00010 0.00004 -0.00085 -0.00082 1.96057 D1 -1.13573 0.00003 -0.00011 0.00078 0.00067 -1.13506 D2 0.98519 0.00000 -0.00012 0.00030 0.00018 0.98537 D3 3.13302 -0.00002 0.00005 0.00008 0.00012 3.13315 D4 3.06357 0.00002 -0.00009 0.00059 0.00051 3.06408 D5 -1.09869 -0.00001 -0.00010 0.00011 0.00001 -1.09868 D6 1.04914 -0.00003 0.00007 -0.00011 -0.00004 1.04910 D7 0.96327 0.00003 -0.00011 0.00077 0.00066 0.96393 D8 3.08419 0.00000 -0.00012 0.00028 0.00016 3.08435 D9 -1.05116 -0.00002 0.00005 0.00006 0.00011 -1.05106 D10 0.93781 0.00003 0.00084 0.00023 0.00107 0.93888 D11 -1.08540 -0.00002 0.00074 -0.00023 0.00052 -1.08488 D12 3.11417 0.00001 0.00084 -0.00016 0.00069 3.11485 D13 3.06436 0.00001 0.00071 -0.00020 0.00051 3.06487 D14 1.04115 -0.00004 0.00061 -0.00066 -0.00004 1.04111 D15 -1.04247 -0.00001 0.00072 -0.00059 0.00013 -1.04234 D16 -1.11930 0.00005 0.00073 0.00092 0.00165 -1.11765 D17 3.14067 0.00000 0.00064 0.00046 0.00110 -3.14142 D18 1.05705 0.00003 0.00074 0.00053 0.00127 1.05832 D19 2.74486 0.00006 -0.00026 0.00258 0.00232 2.74717 D20 0.70023 0.00006 -0.00014 0.00260 0.00245 0.70268 D21 -1.41845 0.00007 -0.00031 0.00214 0.00183 -1.41662 D22 0.61559 -0.00002 0.00093 -0.00233 -0.00140 0.61418 D23 -1.60759 0.00004 0.00091 -0.00182 -0.00091 -1.60850 D24 2.63092 0.00011 0.00090 -0.00063 0.00027 2.63119 D25 2.78793 -0.00008 0.00089 -0.00270 -0.00181 2.78611 D26 0.56475 -0.00002 0.00087 -0.00219 -0.00132 0.56344 D27 -1.47992 0.00005 0.00086 -0.00100 -0.00014 -1.48006 D28 -1.45710 -0.00006 0.00097 -0.00259 -0.00162 -1.45872 D29 2.60291 0.00001 0.00095 -0.00208 -0.00113 2.60179 D30 0.55824 0.00008 0.00094 -0.00089 0.00005 0.55829 D31 1.03912 -0.00005 0.00076 -0.00218 -0.00143 1.03769 D32 -1.04497 -0.00004 0.00068 -0.00213 -0.00145 -1.04642 D33 3.13610 -0.00005 0.00076 -0.00224 -0.00148 3.13462 D34 -1.17571 0.00001 0.00064 -0.00181 -0.00117 -1.17688 D35 3.02338 0.00001 0.00056 -0.00175 -0.00118 3.02220 D36 0.92127 0.00000 0.00064 -0.00186 -0.00121 0.92005 D37 3.12487 0.00002 0.00085 -0.00266 -0.00181 3.12306 D38 1.04078 0.00002 0.00077 -0.00260 -0.00183 1.03895 D39 -1.06134 0.00001 0.00085 -0.00271 -0.00186 -1.06320 D40 -1.17316 -0.00012 -0.00206 -0.00278 -0.00485 -1.17801 D41 0.90049 0.00001 -0.00191 -0.00176 -0.00367 0.89682 D42 2.95817 0.00001 -0.00202 -0.00173 -0.00375 2.95441 D43 -1.90030 -0.00010 -0.00806 -0.00615 -0.01422 -1.91452 Item Value Threshold Converged? Maximum Force 0.000640 0.000450 NO RMS Force 0.000109 0.000300 YES Maximum Displacement 0.019202 0.001800 NO RMS Displacement 0.002833 0.001200 NO Predicted change in Energy=-2.896363D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.756050 -2.676188 -0.188808 2 6 0 -2.204866 -1.698213 -0.356443 3 1 0 -2.351279 -1.568505 -1.429020 4 1 0 -3.176769 -1.669972 0.132447 5 6 0 -1.296223 -0.611125 0.189458 6 1 0 -1.216461 -0.699514 1.276381 7 6 0 0.094293 -0.694206 -0.432193 8 1 0 0.003669 -0.684278 -1.521160 9 1 0 0.502224 -1.663875 -0.142361 10 6 0 1.090050 0.370339 0.010487 11 1 0 0.938487 0.627012 1.058217 12 6 0 1.128088 1.601882 -0.863770 13 1 0 0.146205 2.067596 -0.879090 14 1 0 1.400285 1.328890 -1.883810 15 1 0 1.852688 2.322871 -0.488977 16 8 0 -1.978598 0.611962 -0.096359 17 8 0 -1.513514 1.620974 0.797626 18 1 0 -2.285858 1.743365 1.358277 19 8 0 2.447184 -0.183614 -0.064346 20 8 0 2.645068 -1.123530 0.808661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089024 0.000000 3 H 1.766179 1.090268 0.000000 4 H 1.770345 1.088305 1.769156 0.000000 5 C 2.149188 1.518354 2.156199 2.158903 0.000000 6 H 2.518963 2.154172 3.059764 2.468437 1.093424 7 C 2.722362 2.509960 2.781885 3.459882 1.525414 8 H 2.973126 2.694857 2.517166 3.717687 2.149718 9 H 2.475224 2.715758 3.131623 3.689247 2.110165 10 C 4.173886 3.907686 4.204050 4.731119 2.586426 11 H 4.441478 4.157956 4.672173 4.802969 2.698454 12 C 5.203432 4.717688 4.740976 5.498115 3.447314 13 H 5.157379 4.470125 4.445344 5.102429 3.224585 14 H 5.373651 4.949072 4.761928 5.831628 3.915770 15 H 6.172818 5.714055 5.805155 6.451697 4.357092 16 O 3.296970 2.335755 2.582502 2.587506 1.429430 17 O 4.415595 3.581458 3.979018 3.746893 2.323651 18 H 4.712390 3.845944 4.329179 3.734602 2.808761 19 O 4.888311 4.901112 5.177403 5.820381 3.776278 20 O 4.772371 5.020914 5.492604 5.886395 4.022405 6 7 8 9 10 6 H 0.000000 7 C 2.153446 0.000000 8 H 3.052079 1.092777 0.000000 9 H 2.428312 1.091177 1.763308 0.000000 10 C 2.840258 1.523402 2.153691 2.122953 0.000000 11 H 2.539895 2.163239 3.040815 2.622952 1.089307 12 C 3.920915 2.554801 2.631161 3.402544 1.510784 13 H 3.762953 2.798208 2.829379 3.820131 2.136088 14 H 4.576963 2.811712 2.476872 3.577122 2.145559 15 H 4.655209 3.492554 3.677937 4.223511 2.154870 16 O 2.045786 2.473002 2.763998 3.366902 3.080000 17 O 2.387910 3.075315 3.604553 3.966991 2.993697 18 H 2.667954 3.848721 4.407555 4.651301 3.885678 19 O 3.935225 2.435593 2.888553 2.445430 1.467746 20 O 3.912793 2.868883 3.549366 2.405867 2.299306 11 12 13 14 15 11 H 0.000000 12 C 2.163412 0.000000 13 H 2.540896 1.086839 0.000000 14 H 3.059642 1.090457 1.768577 0.000000 15 H 2.470933 1.088733 1.769021 1.771503 0.000000 16 O 3.137301 3.349681 2.691901 3.889193 4.214275 17 O 2.658605 3.120683 2.401150 3.970597 3.671420 18 H 3.425300 4.075848 3.320522 4.926517 4.568997 19 O 2.047787 2.359468 3.320581 2.587298 2.610787 20 O 2.457457 3.539227 4.390457 3.848798 3.766884 16 17 18 19 20 16 O 0.000000 17 O 1.426050 0.000000 18 H 1.868274 0.962197 0.000000 19 O 4.496834 4.436966 5.304601 0.000000 20 O 5.020885 4.982593 5.730200 1.297977 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.756638 -2.677618 0.197189 2 6 0 2.204767 -1.698236 0.358319 3 1 0 2.355090 -1.563076 1.429682 4 1 0 3.174761 -1.671095 -0.134409 5 6 0 1.292581 -0.615050 -0.189427 6 1 0 1.208798 -0.708872 -1.275591 7 6 0 -0.095442 -0.696937 0.437927 8 1 0 -0.000683 -0.681550 1.526478 9 1 0 -0.503162 -1.668558 0.154405 10 6 0 -1.094317 0.364097 -0.006157 11 1 0 -0.947094 0.615833 -1.055702 12 6 0 -1.130689 1.599858 0.862197 13 1 0 -0.149386 2.066952 0.871489 14 1 0 -1.398629 1.331507 1.884593 15 1 0 -1.857686 2.318035 0.486647 16 8 0 1.974386 0.610333 0.087792 17 8 0 1.504536 1.614330 -0.809342 18 1 0 2.274571 1.735001 -1.373529 19 8 0 -2.450406 -0.191292 0.076567 20 8 0 -2.650343 -1.135740 -0.791067 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2576233 1.0195532 0.8093075 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 498.6939833343 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 = 498.6820232229 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.88D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-ss-r015.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000334 -0.000102 0.000090 Ang= -0.04 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 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) = -497.864171186 A.U. after 14 cycles NFock= 14 Conv=0.38D-08 -V/T= 2.0057 = 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 -0.000008985 0.000006320 0.000000355 2 6 -0.000010711 0.000003710 -0.000006546 3 1 -0.000002103 -0.000002883 0.000012241 4 1 0.000002693 -0.000005489 -0.000007348 5 6 0.000000257 -0.000017006 -0.000004141 6 1 -0.000006273 0.000032109 -0.000010829 7 6 -0.000026034 -0.000010939 -0.000022008 8 1 -0.000004602 0.000005580 0.000018978 9 1 -0.000018531 0.000008006 -0.000006561 10 6 0.000196552 -0.000039893 0.000027704 11 1 0.000016618 -0.000012193 -0.000042895 12 6 -0.000051694 0.000072624 -0.000018817 13 1 -0.000012296 0.000008892 -0.000012602 14 1 0.000006038 -0.000005974 0.000017815 15 1 -0.000018955 0.000005553 -0.000009090 16 8 0.000011759 0.000009002 0.000068399 17 8 -0.000001521 -0.000009370 -0.000035068 18 1 0.000032114 -0.000038212 -0.000033326 19 8 -0.000166501 0.000143440 -0.000061261 20 8 0.000062175 -0.000153275 0.000125003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000196552 RMS 0.000051937 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000205007 RMS 0.000035697 Search for a local minimum. Step number 7 out of a maximum of 105 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= -2.49D-06 DEPred=-2.90D-06 R= 8.61D-01 TightC=F SS= 1.41D+00 RLast= 1.79D-02 DXNew= 2.9113D-01 5.3551D-02 Trust test= 8.61D-01 RLast= 1.79D-02 DXMaxT set to 1.73D-01 ITU= 1 1 -1 0 -1 1 0 Eigenvalues --- 0.00290 0.00377 0.00434 0.00474 0.00528 Eigenvalues --- 0.00626 0.01710 0.03315 0.04092 0.04460 Eigenvalues --- 0.04817 0.04865 0.05258 0.05599 0.05692 Eigenvalues --- 0.05710 0.05828 0.07798 0.08062 0.08840 Eigenvalues --- 0.12664 0.15754 0.15991 0.16000 0.16003 Eigenvalues --- 0.16011 0.16102 0.16335 0.17270 0.17601 Eigenvalues --- 0.19489 0.20127 0.24102 0.26123 0.28013 Eigenvalues --- 0.28983 0.29778 0.32005 0.33763 0.33870 Eigenvalues --- 0.33912 0.34040 0.34099 0.34133 0.34200 Eigenvalues --- 0.34258 0.34288 0.34500 0.35325 0.36032 Eigenvalues --- 0.38308 0.42414 0.52390 0.56104 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda=-2.27007101D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.96940 0.06494 -0.00565 -0.02868 Iteration 1 RMS(Cart)= 0.00127205 RMS(Int)= 0.00000272 Iteration 2 RMS(Cart)= 0.00000256 RMS(Int)= 0.00000015 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05796 -0.00001 0.00002 -0.00002 0.00000 2.05796 R2 2.06031 -0.00001 0.00004 -0.00005 -0.00001 2.06029 R3 2.05660 -0.00001 0.00003 -0.00002 0.00001 2.05661 R4 2.86927 0.00001 0.00010 -0.00015 -0.00006 2.86922 R5 2.06627 -0.00001 0.00006 -0.00003 0.00002 2.06630 R6 2.88261 -0.00003 0.00012 -0.00010 0.00002 2.88263 R7 2.70123 -0.00005 -0.00005 0.00001 -0.00004 2.70119 R8 2.06505 -0.00002 0.00003 -0.00006 -0.00003 2.06502 R9 2.06203 -0.00002 0.00003 -0.00006 -0.00003 2.06200 R10 2.87881 0.00004 0.00013 0.00005 0.00018 2.87899 R11 2.05849 -0.00005 0.00005 -0.00016 -0.00011 2.05839 R12 2.85497 0.00008 0.00012 0.00010 0.00022 2.85519 R13 2.77364 -0.00010 -0.00013 -0.00024 -0.00036 2.77327 R14 2.05383 0.00002 0.00003 0.00000 0.00002 2.05385 R15 2.06067 -0.00001 0.00004 -0.00005 -0.00001 2.06065 R16 2.05741 -0.00001 0.00003 -0.00004 -0.00001 2.05740 R17 2.69484 -0.00007 -0.00030 0.00003 -0.00027 2.69457 R18 1.81829 -0.00005 0.00004 -0.00003 0.00001 1.81830 R19 2.45282 0.00021 -0.00012 0.00055 0.00043 2.45325 A1 1.88980 0.00000 -0.00003 0.00006 0.00003 1.88982 A2 1.89885 -0.00001 -0.00002 0.00001 -0.00001 1.89884 A3 1.91876 0.00000 0.00003 -0.00003 0.00000 1.91875 A4 1.89538 -0.00001 -0.00005 0.00000 -0.00005 1.89533 A5 1.92718 0.00000 0.00002 -0.00002 0.00000 1.92718 A6 1.93301 0.00001 0.00005 -0.00001 0.00004 1.93305 A7 1.92109 0.00000 0.00000 0.00011 0.00011 1.92120 A8 1.93907 0.00005 0.00007 0.00009 0.00015 1.93922 A9 1.82869 0.00000 0.00009 -0.00020 -0.00011 1.82858 A10 1.91156 -0.00001 -0.00009 0.00004 -0.00005 1.91151 A11 1.87838 0.00000 0.00001 -0.00015 -0.00014 1.87824 A12 1.98261 -0.00004 -0.00006 0.00010 0.00004 1.98265 A13 1.90712 0.00001 -0.00001 0.00000 -0.00002 1.90710 A14 1.85557 0.00002 0.00001 -0.00001 0.00000 1.85557 A15 2.02568 -0.00007 -0.00001 -0.00010 -0.00011 2.02557 A16 1.87944 -0.00001 -0.00005 0.00012 0.00006 1.87950 A17 1.91498 0.00002 0.00001 0.00001 0.00002 1.91500 A18 1.87490 0.00003 0.00006 0.00000 0.00006 1.87496 A19 1.93179 0.00002 -0.00009 -0.00001 -0.00010 1.93170 A20 2.00197 -0.00006 -0.00001 -0.00031 -0.00032 2.00165 A21 1.90268 0.00000 0.00007 0.00012 0.00019 1.90287 A22 1.94767 0.00000 -0.00007 -0.00003 -0.00010 1.94757 A23 1.84068 -0.00003 -0.00001 0.00002 0.00000 1.84069 A24 1.82851 0.00007 0.00013 0.00026 0.00038 1.82890 A25 1.91210 0.00001 0.00002 0.00009 0.00012 1.91222 A26 1.92146 -0.00002 0.00001 -0.00020 -0.00019 1.92127 A27 1.93625 0.00002 0.00008 0.00004 0.00012 1.93638 A28 1.89610 0.00000 -0.00005 0.00006 0.00000 1.89611 A29 1.89902 -0.00001 -0.00004 0.00001 -0.00003 1.89898 A30 1.89829 0.00000 -0.00003 0.00000 -0.00003 1.89826 A31 1.90115 -0.00004 0.00020 -0.00016 0.00004 1.90120 A32 1.76552 -0.00005 0.00027 -0.00031 -0.00004 1.76548 A33 1.96057 0.00008 0.00021 0.00003 0.00024 1.96081 D1 -1.13506 0.00000 0.00001 0.00017 0.00018 -1.13488 D2 0.98537 0.00001 -0.00006 0.00035 0.00029 0.98565 D3 3.13315 -0.00001 -0.00005 0.00040 0.00035 3.13350 D4 3.06408 0.00000 0.00002 0.00013 0.00015 3.06423 D5 -1.09868 0.00001 -0.00006 0.00031 0.00026 -1.09842 D6 1.04910 -0.00001 -0.00004 0.00036 0.00032 1.04942 D7 0.96393 0.00000 0.00003 0.00015 0.00019 0.96411 D8 3.08435 0.00001 -0.00004 0.00033 0.00029 3.08464 D9 -1.05106 -0.00001 -0.00002 0.00038 0.00036 -1.05070 D10 0.93888 0.00000 0.00003 0.00068 0.00071 0.93959 D11 -1.08488 0.00000 0.00010 0.00055 0.00064 -1.08424 D12 3.11485 0.00000 0.00002 0.00061 0.00064 3.11549 D13 3.06487 0.00003 0.00001 0.00090 0.00091 3.06578 D14 1.04111 0.00002 0.00007 0.00077 0.00084 1.04195 D15 -1.04234 0.00002 0.00000 0.00083 0.00083 -1.04151 D16 -1.11765 -0.00001 -0.00008 0.00080 0.00072 -1.11693 D17 -3.14142 -0.00001 -0.00002 0.00067 0.00065 -3.14076 D18 1.05832 -0.00001 -0.00010 0.00074 0.00065 1.05897 D19 2.74717 0.00002 0.00016 0.00148 0.00164 2.74882 D20 0.70268 0.00002 0.00012 0.00152 0.00164 0.70432 D21 -1.41662 0.00006 0.00027 0.00151 0.00178 -1.41484 D22 0.61418 0.00000 0.00015 -0.00101 -0.00087 0.61332 D23 -1.60850 0.00004 0.00032 -0.00071 -0.00039 -1.60888 D24 2.63119 -0.00001 0.00012 -0.00092 -0.00080 2.63039 D25 2.78611 -0.00001 0.00012 -0.00108 -0.00096 2.78515 D26 0.56344 0.00002 0.00030 -0.00078 -0.00048 0.56296 D27 -1.48006 -0.00003 0.00010 -0.00099 -0.00090 -1.48096 D28 -1.45872 0.00001 0.00010 -0.00094 -0.00084 -1.45956 D29 2.60179 0.00004 0.00027 -0.00063 -0.00036 2.60143 D30 0.55829 -0.00001 0.00007 -0.00085 -0.00078 0.55751 D31 1.03769 -0.00002 -0.00033 -0.00160 -0.00193 1.03576 D32 -1.04642 -0.00002 -0.00029 -0.00160 -0.00189 -1.04831 D33 3.13462 -0.00002 -0.00031 -0.00150 -0.00181 3.13281 D34 -1.17688 0.00000 -0.00014 -0.00130 -0.00144 -1.17832 D35 3.02220 0.00001 -0.00010 -0.00130 -0.00140 3.02080 D36 0.92005 0.00001 -0.00012 -0.00120 -0.00132 0.91873 D37 3.12306 -0.00001 -0.00017 -0.00145 -0.00161 3.12144 D38 1.03895 0.00000 -0.00012 -0.00145 -0.00157 1.03737 D39 -1.06320 0.00000 -0.00015 -0.00135 -0.00149 -1.06469 D40 -1.17801 -0.00001 0.00054 -0.00103 -0.00049 -1.17849 D41 0.89682 0.00000 0.00047 -0.00097 -0.00050 0.89632 D42 2.95441 0.00002 0.00044 -0.00087 -0.00043 2.95398 D43 -1.91452 0.00003 0.00247 0.00189 0.00437 -1.91015 Item Value Threshold Converged? Maximum Force 0.000205 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.006628 0.001800 NO RMS Displacement 0.001273 0.001200 NO Predicted change in Energy=-3.431398D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.756300 -2.676267 -0.188336 2 6 0 -2.205093 -1.698327 -0.356240 3 1 0 -2.351609 -1.568927 -1.428833 4 1 0 -3.176978 -1.669926 0.132691 5 6 0 -1.296380 -0.611129 0.189243 6 1 0 -1.216317 -0.699207 1.276182 7 6 0 0.094040 -0.694028 -0.432670 8 1 0 0.003233 -0.683485 -1.521601 9 1 0 0.501923 -1.663862 -0.143384 10 6 0 1.089905 0.370350 0.010500 11 1 0 0.937799 0.627029 1.058092 12 6 0 1.127902 1.602023 -0.863772 13 1 0 0.145530 2.066678 -0.880759 14 1 0 1.402039 1.329145 -1.883316 15 1 0 1.851095 2.323900 -0.487989 16 8 0 -1.979061 0.611772 -0.096536 17 8 0 -1.512370 1.621490 0.795583 18 1 0 -2.282350 1.741576 1.359979 19 8 0 2.446868 -0.183611 -0.063591 20 8 0 2.644748 -1.123324 0.809975 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089024 0.000000 3 H 1.766190 1.090260 0.000000 4 H 1.770341 1.088311 1.769122 0.000000 5 C 2.149160 1.518325 2.156167 2.158912 0.000000 6 H 2.518960 2.154233 3.059806 2.468615 1.093437 7 C 2.722632 2.510073 2.781904 3.459995 1.525423 8 H 2.974009 2.695306 2.517518 3.717995 2.149701 9 H 2.475188 2.715591 3.131141 3.689251 2.110162 10 C 4.174002 3.907804 4.204342 4.731167 2.586427 11 H 4.441116 4.157569 4.671962 4.802474 2.698053 12 C 5.203710 4.717919 4.741437 5.498234 3.447322 13 H 5.156736 4.469430 4.444515 5.101798 3.224074 14 H 5.375071 4.950651 4.763954 5.833190 3.916839 15 H 6.172906 5.713872 5.805344 6.451156 4.356563 16 O 3.296855 2.335614 2.582491 2.587218 1.429409 17 O 4.415689 3.581584 3.978833 3.747501 2.323550 18 H 4.710769 3.845037 4.329169 3.734293 2.806774 19 O 4.888304 4.901097 5.177681 5.820250 3.776056 20 O 4.772576 5.021120 5.493124 5.886423 4.022454 6 7 8 9 10 6 H 0.000000 7 C 2.153425 0.000000 8 H 3.052071 1.092762 0.000000 9 H 2.428596 1.091161 1.763324 0.000000 10 C 2.839817 1.523498 2.153778 2.123068 0.000000 11 H 2.539031 2.163214 3.040671 2.623302 1.089252 12 C 3.920514 2.554716 2.630812 3.402472 1.510899 13 H 3.762597 2.797308 2.827424 3.819380 2.136285 14 H 4.577382 2.812200 2.477535 3.577103 2.145520 15 H 4.654084 3.492592 3.677950 4.223892 2.155055 16 O 2.045678 2.473024 2.763692 3.366896 3.080307 17 O 2.388359 3.074213 3.602680 3.966431 2.992247 18 H 2.664746 3.846166 4.405487 4.648580 3.882455 19 O 3.934432 2.435682 2.889121 2.445469 1.467553 20 O 3.912166 2.869594 3.550677 2.406818 2.299512 11 12 13 14 15 11 H 0.000000 12 C 2.163404 0.000000 13 H 2.541539 1.086852 0.000000 14 H 3.059472 1.090451 1.768584 0.000000 15 H 2.470597 1.088727 1.769007 1.771476 0.000000 16 O 3.137111 3.349995 2.691773 3.890892 4.213634 17 O 2.657290 3.118473 2.399364 3.969350 3.667947 18 H 3.420923 4.073618 3.319819 4.925828 4.565026 19 O 2.047584 2.359757 3.320801 2.586794 2.612024 20 O 2.457432 3.539741 4.390988 3.848733 3.768016 16 17 18 19 20 16 O 0.000000 17 O 1.425905 0.000000 18 H 1.868121 0.962202 0.000000 19 O 4.496951 4.435328 5.300793 0.000000 20 O 5.021148 4.981550 5.725946 1.298204 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.757554 -2.677238 0.197346 2 6 0 2.205479 -1.697699 0.358099 3 1 0 2.356264 -1.562285 1.429358 4 1 0 3.175268 -1.670404 -0.135038 5 6 0 1.292759 -0.614894 -0.189428 6 1 0 1.208301 -0.708961 -1.275533 7 6 0 -0.094918 -0.696630 0.438733 8 1 0 0.000416 -0.680069 1.527202 9 1 0 -0.502454 -1.668652 0.156385 10 6 0 -1.094325 0.363770 -0.005997 11 1 0 -0.947004 0.615033 -1.055584 12 6 0 -1.130643 1.600081 0.861777 13 1 0 -0.148953 2.066368 0.872151 14 1 0 -1.400085 1.332275 1.883914 15 1 0 -1.856552 2.318778 0.485138 16 8 0 1.974670 0.610606 0.086899 17 8 0 1.502645 1.614758 -0.808687 18 1 0 2.270070 1.733013 -1.376937 19 8 0 -2.450080 -0.191922 0.076752 20 8 0 -2.650101 -1.136644 -0.790902 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2575396 1.0197666 0.8093873 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 498.7094363947 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 = 498.6974747420 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.88D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-ss-r015.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000104 -0.000083 -0.000141 Ang= 0.02 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 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) = -497.864171604 A.U. after 8 cycles NFock= 8 Conv=0.73D-08 -V/T= 2.0057 = 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 -0.000009886 0.000007510 -0.000000834 2 6 -0.000011147 -0.000011162 -0.000004899 3 1 0.000001107 -0.000002767 0.000007732 4 1 0.000008157 -0.000003251 -0.000004724 5 6 0.000014455 0.000003539 -0.000004973 6 1 -0.000001695 0.000002618 -0.000004788 7 6 -0.000013258 -0.000000057 0.000000319 8 1 -0.000004030 -0.000001492 0.000011992 9 1 -0.000012168 -0.000001618 -0.000006314 10 6 0.000086108 -0.000023757 0.000033289 11 1 0.000009883 -0.000007341 -0.000012440 12 6 0.000002731 0.000024134 -0.000011073 13 1 0.000005339 -0.000010771 -0.000001545 14 1 0.000004718 -0.000002354 0.000006381 15 1 -0.000011638 0.000002287 -0.000007640 16 8 0.000006721 -0.000021529 0.000009247 17 8 -0.000037743 0.000013298 0.000022730 18 1 0.000035320 -0.000000383 -0.000021517 19 8 -0.000047827 0.000021503 -0.000001132 20 8 -0.000025146 0.000011594 -0.000009813 ------------------------------------------------------------------- Cartesian Forces: Max 0.000086108 RMS 0.000018239 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000079895 RMS 0.000013259 Search for a local minimum. Step number 8 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 DE= -4.18D-07 DEPred=-3.43D-07 R= 1.22D+00 Trust test= 1.22D+00 RLast= 7.97D-03 DXMaxT set to 1.73D-01 ITU= 0 1 1 -1 0 -1 1 0 Eigenvalues --- 0.00264 0.00366 0.00391 0.00451 0.00565 Eigenvalues --- 0.00621 0.01632 0.03312 0.04081 0.04429 Eigenvalues --- 0.04820 0.04902 0.05274 0.05599 0.05691 Eigenvalues --- 0.05711 0.05821 0.07760 0.08086 0.08835 Eigenvalues --- 0.12674 0.15549 0.15951 0.16000 0.16002 Eigenvalues --- 0.16045 0.16107 0.16369 0.17328 0.17605 Eigenvalues --- 0.19062 0.19974 0.23775 0.26620 0.28489 Eigenvalues --- 0.28853 0.29906 0.31420 0.33312 0.33784 Eigenvalues --- 0.33911 0.33988 0.34090 0.34134 0.34198 Eigenvalues --- 0.34235 0.34289 0.34564 0.34975 0.36242 Eigenvalues --- 0.39683 0.42722 0.53514 0.59304 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-3.53980785D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.11323 -0.08524 -0.01828 -0.00255 -0.00716 Iteration 1 RMS(Cart)= 0.00068565 RMS(Int)= 0.00000033 Iteration 2 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05796 -0.00001 0.00001 -0.00004 -0.00003 2.05793 R2 2.06029 -0.00001 0.00001 -0.00003 -0.00002 2.06028 R3 2.05661 -0.00001 0.00002 -0.00004 -0.00002 2.05659 R4 2.86922 0.00002 0.00000 0.00003 0.00003 2.86925 R5 2.06630 -0.00001 0.00003 -0.00002 0.00001 2.06630 R6 2.88263 -0.00001 0.00003 -0.00005 -0.00002 2.88261 R7 2.70119 -0.00001 0.00001 -0.00003 -0.00002 2.70117 R8 2.06502 -0.00001 0.00001 -0.00005 -0.00004 2.06499 R9 2.06200 0.00000 0.00001 -0.00003 -0.00002 2.06198 R10 2.87899 0.00003 0.00005 0.00010 0.00015 2.87915 R11 2.05839 -0.00001 0.00001 -0.00007 -0.00006 2.05833 R12 2.85519 0.00002 0.00004 0.00006 0.00010 2.85529 R13 2.77327 -0.00008 -0.00007 -0.00030 -0.00037 2.77290 R14 2.05385 -0.00001 0.00002 -0.00003 -0.00002 2.05383 R15 2.06065 0.00000 0.00002 -0.00002 -0.00001 2.06065 R16 2.05740 -0.00001 0.00001 -0.00004 -0.00002 2.05737 R17 2.69457 0.00001 -0.00009 0.00001 -0.00008 2.69448 R18 1.81830 -0.00004 0.00004 -0.00009 -0.00005 1.81825 R19 2.45325 -0.00002 0.00006 0.00002 0.00008 2.45333 A1 1.88982 0.00000 0.00000 -0.00001 -0.00001 1.88982 A2 1.89884 -0.00001 0.00000 -0.00004 -0.00004 1.89880 A3 1.91875 0.00001 0.00000 0.00004 0.00004 1.91879 A4 1.89533 0.00000 -0.00002 -0.00001 -0.00002 1.89531 A5 1.92718 0.00000 0.00001 0.00000 0.00000 1.92718 A6 1.93305 0.00000 0.00001 0.00002 0.00003 1.93308 A7 1.92120 0.00000 0.00001 0.00002 0.00003 1.92122 A8 1.93922 0.00000 0.00002 0.00000 0.00002 1.93924 A9 1.82858 -0.00001 -0.00001 -0.00007 -0.00009 1.82849 A10 1.91151 0.00000 -0.00003 0.00003 0.00000 1.91150 A11 1.87824 0.00000 0.00002 -0.00001 0.00001 1.87825 A12 1.98265 0.00000 0.00000 0.00003 0.00003 1.98268 A13 1.90710 -0.00001 0.00000 -0.00007 -0.00007 1.90703 A14 1.85557 -0.00001 0.00002 -0.00010 -0.00008 1.85549 A15 2.02557 0.00002 -0.00003 0.00011 0.00008 2.02564 A16 1.87950 0.00000 0.00000 -0.00004 -0.00003 1.87947 A17 1.91500 0.00000 0.00000 0.00001 0.00002 1.91502 A18 1.87496 0.00000 0.00001 0.00007 0.00008 1.87504 A19 1.93170 0.00000 -0.00002 -0.00001 -0.00003 1.93167 A20 2.00165 -0.00001 -0.00006 -0.00009 -0.00015 2.00150 A21 1.90287 -0.00001 0.00005 -0.00004 0.00001 1.90288 A22 1.94757 0.00001 -0.00003 0.00008 0.00005 1.94763 A23 1.84069 0.00000 0.00003 -0.00001 0.00002 1.84071 A24 1.82890 0.00001 0.00004 0.00007 0.00011 1.82901 A25 1.91222 -0.00001 0.00001 -0.00006 -0.00006 1.91216 A26 1.92127 -0.00001 -0.00002 -0.00008 -0.00010 1.92117 A27 1.93638 0.00002 0.00003 0.00013 0.00016 1.93654 A28 1.89611 0.00001 -0.00001 0.00002 0.00001 1.89612 A29 1.89898 0.00000 -0.00001 0.00000 0.00000 1.89898 A30 1.89826 0.00000 -0.00001 0.00000 -0.00001 1.89825 A31 1.90120 0.00003 0.00006 0.00011 0.00017 1.90136 A32 1.76548 0.00001 0.00008 0.00005 0.00014 1.76561 A33 1.96081 -0.00005 0.00004 -0.00025 -0.00021 1.96060 D1 -1.13488 0.00000 0.00005 0.00023 0.00028 -1.13460 D2 0.98565 0.00000 0.00003 0.00028 0.00031 0.98596 D3 3.13350 0.00000 0.00003 0.00027 0.00030 3.13380 D4 3.06423 0.00000 0.00004 0.00022 0.00026 3.06449 D5 -1.09842 0.00000 0.00002 0.00027 0.00029 -1.09813 D6 1.04942 0.00000 0.00003 0.00026 0.00029 1.04971 D7 0.96411 0.00000 0.00005 0.00022 0.00027 0.96439 D8 3.08464 0.00000 0.00003 0.00027 0.00030 3.08495 D9 -1.05070 0.00000 0.00004 0.00026 0.00030 -1.05040 D10 0.93959 -0.00001 0.00011 0.00052 0.00063 0.94022 D11 -1.08424 0.00000 0.00009 0.00065 0.00074 -1.08350 D12 3.11549 0.00000 0.00008 0.00057 0.00065 3.11614 D13 3.06578 0.00000 0.00011 0.00056 0.00067 3.06645 D14 1.04195 0.00001 0.00010 0.00069 0.00079 1.04274 D15 -1.04151 0.00000 0.00009 0.00061 0.00069 -1.04081 D16 -1.11693 0.00000 0.00011 0.00059 0.00070 -1.11623 D17 -3.14076 0.00001 0.00010 0.00072 0.00081 -3.13995 D18 1.05897 0.00000 0.00008 0.00064 0.00072 1.05969 D19 2.74882 0.00000 0.00030 0.00046 0.00076 2.74958 D20 0.70432 0.00000 0.00029 0.00048 0.00077 0.70509 D21 -1.41484 0.00000 0.00032 0.00043 0.00075 -1.41409 D22 0.61332 0.00000 -0.00014 -0.00035 -0.00048 0.61283 D23 -1.60888 0.00000 -0.00003 -0.00038 -0.00041 -1.60929 D24 2.63039 0.00000 -0.00008 -0.00039 -0.00046 2.62993 D25 2.78515 0.00000 -0.00016 -0.00034 -0.00051 2.78465 D26 0.56296 0.00000 -0.00006 -0.00037 -0.00043 0.56253 D27 -1.48096 0.00000 -0.00010 -0.00038 -0.00049 -1.48144 D28 -1.45956 0.00000 -0.00015 -0.00034 -0.00049 -1.46005 D29 2.60143 0.00000 -0.00005 -0.00037 -0.00042 2.60101 D30 0.55751 0.00000 -0.00009 -0.00038 -0.00047 0.55704 D31 1.03576 0.00000 -0.00034 -0.00102 -0.00136 1.03441 D32 -1.04831 0.00000 -0.00033 -0.00094 -0.00127 -1.04958 D33 3.13281 0.00000 -0.00033 -0.00097 -0.00130 3.13151 D34 -1.17832 0.00000 -0.00024 -0.00100 -0.00124 -1.17956 D35 3.02080 0.00000 -0.00023 -0.00093 -0.00116 3.01964 D36 0.91873 0.00000 -0.00023 -0.00095 -0.00118 0.91755 D37 3.12144 -0.00001 -0.00029 -0.00106 -0.00135 3.12009 D38 1.03737 0.00000 -0.00028 -0.00099 -0.00127 1.03611 D39 -1.06469 -0.00001 -0.00028 -0.00102 -0.00130 -1.06599 D40 -1.17849 0.00000 -0.00008 0.00073 0.00066 -1.17784 D41 0.89632 0.00000 -0.00005 0.00070 0.00065 0.89697 D42 2.95398 0.00001 -0.00005 0.00082 0.00077 2.95475 D43 -1.91015 0.00000 0.00064 -0.00057 0.00007 -1.91008 Item Value Threshold Converged? Maximum Force 0.000080 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.002665 0.001800 NO RMS Displacement 0.000686 0.001200 YES Predicted change in Energy=-7.408017D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.756094 -2.676475 -0.187772 2 6 0 -2.204980 -1.698629 -0.355881 3 1 0 -2.351561 -1.569503 -1.428489 4 1 0 -3.176851 -1.670261 0.133055 5 6 0 -1.296379 -0.611170 0.189313 6 1 0 -1.216028 -0.699123 1.276245 7 6 0 0.093904 -0.693748 -0.432920 8 1 0 0.002801 -0.682638 -1.521802 9 1 0 0.501724 -1.663791 -0.144278 10 6 0 1.090003 0.370392 0.010575 11 1 0 0.937838 0.626868 1.058176 12 6 0 1.128101 1.602228 -0.863555 13 1 0 0.145417 2.066162 -0.881517 14 1 0 1.403449 1.329531 -1.882817 15 1 0 1.850388 2.324635 -0.487082 16 8 0 -1.979506 0.611478 -0.096421 17 8 0 -1.512340 1.621809 0.794680 18 1 0 -2.281760 1.742058 1.359757 19 8 0 2.446684 -0.183741 -0.063513 20 8 0 2.643814 -1.124212 0.809466 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089011 0.000000 3 H 1.766167 1.090251 0.000000 4 H 1.770297 1.088300 1.769089 0.000000 5 C 2.149190 1.518341 2.156176 2.158938 0.000000 6 H 2.518916 2.154269 3.059833 2.468769 1.093441 7 C 2.722829 2.510098 2.781798 3.460021 1.525412 8 H 2.974682 2.695535 2.517589 3.718083 2.149626 9 H 2.474906 2.715186 3.130387 3.689020 2.110087 10 C 4.174088 3.907947 4.204576 4.731311 2.586548 11 H 4.440916 4.157500 4.672012 4.802429 2.698035 12 C 5.204092 4.718350 4.742054 5.498639 3.447575 13 H 5.156514 4.469263 4.444338 5.101733 3.223905 14 H 5.376242 4.951974 4.765597 5.834521 3.917795 15 H 6.173119 5.714007 5.805767 6.451116 4.356445 16 O 3.296800 2.335541 2.582539 2.587011 1.429396 17 O 4.415867 3.581739 3.978850 3.747809 2.323641 18 H 4.711116 3.845470 4.329622 3.734957 2.806884 19 O 4.887996 4.900851 5.177514 5.820011 3.775863 20 O 4.771079 5.019840 5.491857 5.885223 4.021558 6 7 8 9 10 6 H 0.000000 7 C 2.153415 0.000000 8 H 3.052030 1.092743 0.000000 9 H 2.428815 1.091153 1.763281 0.000000 10 C 2.839641 1.523580 2.153848 2.123194 0.000000 11 H 2.538691 2.163243 3.040623 2.623588 1.089221 12 C 3.920447 2.554705 2.630628 3.402439 1.510952 13 H 3.762482 2.796605 2.825988 3.818773 2.136284 14 H 4.577857 2.812609 2.478099 3.577094 2.145490 15 H 4.653531 3.492679 3.678032 4.224210 2.155207 16 O 2.045674 2.473029 2.763328 3.366844 3.080820 17 O 2.388814 3.073895 3.601697 3.966518 2.992165 18 H 2.664981 3.845858 4.404742 4.648625 3.882080 19 O 3.933959 2.435599 2.889303 2.445392 1.467357 20 O 3.911134 2.868948 3.550317 2.406101 2.299217 11 12 13 14 15 11 H 0.000000 12 C 2.163464 0.000000 13 H 2.542028 1.086842 0.000000 14 H 3.059406 1.090447 1.768578 0.000000 15 H 2.470421 1.088716 1.768987 1.771457 0.000000 16 O 3.137551 3.350717 2.692170 3.892453 4.213741 17 O 2.657576 3.118021 2.399009 3.969413 3.666718 18 H 3.420587 4.073061 3.319570 4.925975 4.563427 19 O 2.047410 2.359748 3.320696 2.586155 2.612839 20 O 2.457335 3.539755 4.390888 3.848084 3.768967 16 17 18 19 20 16 O 0.000000 17 O 1.425860 0.000000 18 H 1.868161 0.962174 0.000000 19 O 4.497178 4.435130 5.300244 0.000000 20 O 5.020790 4.981412 5.725348 1.298245 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.757169 -2.677359 0.197238 2 6 0 2.205194 -1.697893 0.358057 3 1 0 2.355989 -1.562575 1.429316 4 1 0 3.174995 -1.670726 -0.135039 5 6 0 1.292631 -0.614904 -0.189412 6 1 0 1.207940 -0.709026 -1.275498 7 6 0 -0.094944 -0.696192 0.439007 8 1 0 0.000629 -0.678884 1.527425 9 1 0 -0.502411 -1.668461 0.157445 10 6 0 -1.094547 0.363908 -0.006275 11 1 0 -0.947109 0.614792 -1.055904 12 6 0 -1.130995 1.600526 0.861149 13 1 0 -0.148982 2.066087 0.872475 14 1 0 -1.401707 1.333072 1.883038 15 1 0 -1.855972 2.319698 0.483656 16 8 0 1.974990 0.610380 0.086702 17 8 0 1.502555 1.615009 -0.808061 18 1 0 2.269448 1.733315 -1.376970 19 8 0 -2.450031 -0.191923 0.076494 20 8 0 -2.649267 -1.137542 -0.790426 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2573052 1.0199912 0.8093885 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 498.7177201130 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 = 498.7057585709 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.88D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-ss-r015.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000074 0.000031 -0.000022 Ang= 0.01 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 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) = -497.864171660 A.U. after 13 cycles NFock= 13 Conv=0.24D-08 -V/T= 2.0057 = 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 -0.000001873 0.000002861 0.000001686 2 6 -0.000006143 -0.000003857 -0.000004055 3 1 0.000001256 -0.000000608 0.000001312 4 1 0.000003424 0.000001187 0.000001377 5 6 0.000017585 0.000020080 0.000011415 6 1 -0.000002420 -0.000003117 -0.000000575 7 6 -0.000015695 0.000009109 0.000004519 8 1 -0.000001765 0.000001790 -0.000000926 9 1 -0.000001029 0.000003698 -0.000001843 10 6 0.000001549 -0.000006516 -0.000017231 11 1 -0.000001216 0.000002758 0.000004400 12 6 0.000000216 0.000001625 -0.000000998 13 1 0.000003893 -0.000003198 -0.000001036 14 1 0.000001629 -0.000003127 0.000001410 15 1 -0.000002837 -0.000000378 -0.000001786 16 8 -0.000020996 -0.000021669 -0.000020349 17 8 0.000009073 0.000011828 0.000027874 18 1 0.000006049 -0.000007815 -0.000011269 19 8 0.000000119 -0.000030399 0.000030080 20 8 0.000009179 0.000025748 -0.000024004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000030399 RMS 0.000011153 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000032890 RMS 0.000007734 Search for a local minimum. Step number 9 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 DE= -5.68D-08 DEPred=-7.41D-08 R= 7.67D-01 Trust test= 7.67D-01 RLast= 5.04D-03 DXMaxT set to 1.73D-01 ITU= 0 0 1 1 -1 0 -1 1 0 Eigenvalues --- 0.00226 0.00332 0.00384 0.00456 0.00597 Eigenvalues --- 0.00646 0.01702 0.03317 0.04020 0.04416 Eigenvalues --- 0.04827 0.04900 0.05299 0.05601 0.05690 Eigenvalues --- 0.05712 0.05815 0.07844 0.08073 0.08840 Eigenvalues --- 0.12670 0.15471 0.15930 0.16000 0.16003 Eigenvalues --- 0.16063 0.16116 0.16670 0.17341 0.17635 Eigenvalues --- 0.18938 0.20062 0.24748 0.27901 0.28638 Eigenvalues --- 0.29792 0.30506 0.31404 0.33663 0.33908 Eigenvalues --- 0.33961 0.34052 0.34130 0.34192 0.34215 Eigenvalues --- 0.34286 0.34434 0.34967 0.35173 0.36598 Eigenvalues --- 0.38516 0.42356 0.52835 0.60612 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-1.05122658D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.87437 0.18649 -0.05527 -0.00407 -0.00151 Iteration 1 RMS(Cart)= 0.00029913 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05793 0.00000 0.00001 -0.00002 -0.00001 2.05792 R2 2.06028 0.00000 0.00000 -0.00001 0.00000 2.06027 R3 2.05659 0.00000 0.00001 -0.00002 -0.00001 2.05658 R4 2.86925 0.00000 -0.00001 0.00003 0.00002 2.86927 R5 2.06630 0.00000 0.00000 -0.00001 0.00000 2.06630 R6 2.88261 0.00000 0.00001 -0.00004 -0.00003 2.88258 R7 2.70117 -0.00001 0.00001 -0.00003 -0.00003 2.70114 R8 2.06499 0.00000 0.00001 -0.00001 0.00000 2.06498 R9 2.06198 0.00000 0.00000 -0.00002 -0.00001 2.06197 R10 2.87915 0.00000 -0.00001 0.00003 0.00002 2.87917 R11 2.05833 0.00001 0.00000 0.00000 0.00000 2.05833 R12 2.85529 0.00000 0.00000 0.00000 0.00000 2.85529 R13 2.77290 0.00001 0.00003 -0.00006 -0.00003 2.77287 R14 2.05383 0.00000 0.00001 -0.00001 -0.00001 2.05383 R15 2.06065 0.00000 0.00000 -0.00001 0.00000 2.06064 R16 2.05737 0.00000 0.00001 -0.00001 -0.00001 2.05737 R17 2.69448 0.00002 0.00000 0.00003 0.00004 2.69452 R18 1.81825 -0.00001 0.00002 -0.00004 -0.00003 1.81822 R19 2.45333 -0.00003 0.00003 -0.00006 -0.00003 2.45330 A1 1.88982 0.00000 0.00000 0.00000 0.00000 1.88982 A2 1.89880 0.00000 0.00001 -0.00002 -0.00001 1.89879 A3 1.91879 0.00000 -0.00001 0.00001 0.00001 1.91879 A4 1.89531 0.00000 0.00000 0.00001 0.00001 1.89532 A5 1.92718 0.00000 0.00000 0.00000 0.00000 1.92719 A6 1.93308 0.00000 0.00000 -0.00001 -0.00001 1.93307 A7 1.92122 0.00000 0.00000 -0.00001 -0.00001 1.92122 A8 1.93924 -0.00001 0.00000 -0.00002 -0.00001 1.93923 A9 1.82849 0.00000 -0.00001 -0.00003 -0.00003 1.82846 A10 1.91150 0.00000 0.00000 0.00003 0.00003 1.91154 A11 1.87825 0.00000 0.00000 0.00002 0.00002 1.87827 A12 1.98268 0.00001 0.00000 0.00000 0.00000 1.98268 A13 1.90703 0.00000 0.00001 -0.00004 -0.00003 1.90700 A14 1.85549 -0.00001 0.00001 -0.00003 -0.00001 1.85548 A15 2.02564 0.00002 -0.00002 0.00006 0.00004 2.02568 A16 1.87947 0.00000 0.00001 -0.00001 0.00000 1.87947 A17 1.91502 -0.00001 0.00000 -0.00001 -0.00001 1.91501 A18 1.87504 0.00000 -0.00001 0.00003 0.00002 1.87506 A19 1.93167 0.00000 0.00000 0.00000 0.00000 1.93167 A20 2.00150 -0.00001 0.00000 -0.00008 -0.00008 2.00142 A21 1.90288 0.00001 0.00000 0.00008 0.00009 1.90297 A22 1.94763 0.00000 -0.00001 0.00000 -0.00001 1.94762 A23 1.84071 0.00000 0.00001 0.00001 0.00002 1.84073 A24 1.82901 -0.00001 0.00000 0.00000 0.00000 1.82901 A25 1.91216 0.00000 0.00001 -0.00003 -0.00002 1.91214 A26 1.92117 -0.00001 0.00000 -0.00005 -0.00004 1.92113 A27 1.93654 0.00000 -0.00001 0.00006 0.00004 1.93658 A28 1.89612 0.00000 0.00000 0.00001 0.00001 1.89613 A29 1.89898 0.00000 0.00000 0.00000 0.00000 1.89898 A30 1.89825 0.00000 0.00000 0.00001 0.00001 1.89826 A31 1.90136 -0.00003 -0.00004 -0.00005 -0.00008 1.90128 A32 1.76561 -0.00002 -0.00003 -0.00004 -0.00007 1.76554 A33 1.96060 0.00003 0.00002 0.00005 0.00007 1.96067 D1 -1.13460 0.00000 -0.00002 0.00018 0.00016 -1.13444 D2 0.98596 0.00000 -0.00001 0.00020 0.00019 0.98615 D3 3.13380 0.00000 -0.00001 0.00017 0.00016 3.13395 D4 3.06449 0.00000 -0.00002 0.00017 0.00015 3.06464 D5 -1.09813 0.00000 -0.00001 0.00019 0.00018 -1.09795 D6 1.04971 0.00000 -0.00002 0.00016 0.00015 1.04985 D7 0.96439 0.00000 -0.00002 0.00016 0.00014 0.96453 D8 3.08495 0.00000 -0.00001 0.00018 0.00017 3.08511 D9 -1.05040 0.00000 -0.00001 0.00015 0.00014 -1.05026 D10 0.94022 0.00000 -0.00006 0.00006 0.00000 0.94022 D11 -1.08350 0.00000 -0.00008 0.00010 0.00002 -1.08347 D12 3.11614 0.00000 -0.00006 0.00005 -0.00001 3.11613 D13 3.06645 0.00000 -0.00005 0.00005 0.00001 3.06646 D14 1.04274 0.00000 -0.00007 0.00010 0.00003 1.04277 D15 -1.04081 0.00000 -0.00005 0.00005 -0.00001 -1.04082 D16 -1.11623 0.00000 -0.00005 0.00010 0.00005 -1.11618 D17 -3.13995 0.00000 -0.00007 0.00015 0.00008 -3.13987 D18 1.05969 0.00000 -0.00006 0.00010 0.00004 1.05973 D19 2.74958 0.00000 0.00001 0.00011 0.00012 2.74969 D20 0.70509 0.00000 0.00001 0.00013 0.00013 0.70522 D21 -1.41409 -0.00001 0.00001 0.00007 0.00008 -1.41401 D22 0.61283 -0.00001 -0.00003 -0.00034 -0.00037 0.61246 D23 -1.60929 -0.00001 -0.00002 -0.00027 -0.00029 -1.60958 D24 2.62993 0.00000 -0.00002 -0.00028 -0.00030 2.62963 D25 2.78465 0.00000 -0.00003 -0.00036 -0.00039 2.78426 D26 0.56253 0.00000 -0.00002 -0.00028 -0.00031 0.56222 D27 -1.48144 0.00000 -0.00002 -0.00029 -0.00032 -1.48176 D28 -1.46005 0.00000 -0.00003 -0.00036 -0.00039 -1.46044 D29 2.60101 0.00000 -0.00002 -0.00029 -0.00031 2.60070 D30 0.55704 0.00000 -0.00002 -0.00030 -0.00032 0.55672 D31 1.03441 0.00000 0.00006 -0.00049 -0.00043 1.03398 D32 -1.04958 0.00000 0.00005 -0.00045 -0.00040 -1.04998 D33 3.13151 0.00000 0.00005 -0.00047 -0.00041 3.13110 D34 -1.17956 0.00000 0.00006 -0.00041 -0.00035 -1.17991 D35 3.01964 0.00000 0.00005 -0.00038 -0.00033 3.01931 D36 0.91755 0.00000 0.00006 -0.00039 -0.00034 0.91721 D37 3.12009 0.00000 0.00006 -0.00043 -0.00037 3.11972 D38 1.03611 0.00000 0.00005 -0.00039 -0.00034 1.03576 D39 -1.06599 0.00000 0.00006 -0.00041 -0.00035 -1.06634 D40 -1.17784 -0.00001 -0.00012 -0.00041 -0.00053 -1.17836 D41 0.89697 0.00000 -0.00011 -0.00036 -0.00047 0.89650 D42 2.95475 0.00000 -0.00012 -0.00036 -0.00048 2.95427 D43 -1.91008 0.00000 0.00022 -0.00027 -0.00005 -1.91013 Item Value Threshold Converged? Maximum Force 0.000033 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001177 0.001800 YES RMS Displacement 0.000299 0.001200 YES Predicted change in Energy=-1.525649D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.089 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0903 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0883 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5183 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0934 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5254 -DE/DX = 0.0 ! ! R7 R(5,16) 1.4294 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0927 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0912 -DE/DX = 0.0 ! ! R10 R(7,10) 1.5236 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0892 -DE/DX = 0.0 ! ! R12 R(10,12) 1.511 -DE/DX = 0.0 ! ! R13 R(10,19) 1.4674 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0868 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0904 -DE/DX = 0.0 ! ! R16 R(12,15) 1.0887 -DE/DX = 0.0 ! ! R17 R(16,17) 1.4259 -DE/DX = 0.0 ! ! R18 R(17,18) 0.9622 -DE/DX = 0.0 ! ! R19 R(19,20) 1.2982 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.2785 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.7931 -DE/DX = 0.0 ! ! A3 A(1,2,5) 109.9384 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.5931 -DE/DX = 0.0 ! ! A5 A(3,2,5) 110.4195 -DE/DX = 0.0 ! ! A6 A(4,2,5) 110.7572 -DE/DX = 0.0 ! ! A7 A(2,5,6) 110.078 -DE/DX = 0.0 ! ! A8 A(2,5,7) 111.1103 -DE/DX = 0.0 ! ! A9 A(2,5,16) 104.7648 -DE/DX = 0.0 ! ! A10 A(6,5,7) 109.5211 -DE/DX = 0.0 ! ! A11 A(6,5,16) 107.6157 -DE/DX = 0.0 ! ! A12 A(7,5,16) 113.5995 -DE/DX = 0.0 ! ! A13 A(5,7,8) 109.2648 -DE/DX = 0.0 ! ! A14 A(5,7,9) 106.3118 -DE/DX = 0.0 ! ! A15 A(5,7,10) 116.0608 -DE/DX = 0.0 ! ! A16 A(8,7,9) 107.6856 -DE/DX = 0.0 ! ! A17 A(8,7,10) 109.7225 -DE/DX = 0.0 ! ! A18 A(9,7,10) 107.4317 -DE/DX = 0.0 ! ! A19 A(7,10,11) 110.6766 -DE/DX = 0.0 ! ! A20 A(7,10,12) 114.6773 -DE/DX = 0.0 ! ! A21 A(7,10,19) 109.0272 -DE/DX = 0.0 ! ! A22 A(11,10,12) 111.5908 -DE/DX = 0.0 ! ! A23 A(11,10,19) 105.4649 -DE/DX = 0.0 ! ! A24 A(12,10,19) 104.7947 -DE/DX = 0.0 ! ! A25 A(10,12,13) 109.5588 -DE/DX = 0.0 ! ! A26 A(10,12,14) 110.0749 -DE/DX = 0.0 ! ! A27 A(10,12,15) 110.9554 -DE/DX = 0.0 ! ! A28 A(13,12,14) 108.6394 -DE/DX = 0.0 ! ! A29 A(13,12,15) 108.8035 -DE/DX = 0.0 ! ! A30 A(14,12,15) 108.7619 -DE/DX = 0.0 ! ! A31 A(5,16,17) 108.94 -DE/DX = 0.0 ! ! A32 A(16,17,18) 101.1621 -DE/DX = 0.0 ! ! A33 A(10,19,20) 112.3342 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) -65.0077 -DE/DX = 0.0 ! ! D2 D(1,2,5,7) 56.4914 -DE/DX = 0.0 ! ! D3 D(1,2,5,16) 179.5534 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) 175.5826 -DE/DX = 0.0 ! ! D5 D(3,2,5,7) -62.9183 -DE/DX = 0.0 ! ! D6 D(3,2,5,16) 60.1437 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 55.2552 -DE/DX = 0.0 ! ! D8 D(4,2,5,7) 176.7543 -DE/DX = 0.0 ! ! D9 D(4,2,5,16) -60.1836 -DE/DX = 0.0 ! ! D10 D(2,5,7,8) 53.8705 -DE/DX = 0.0 ! ! D11 D(2,5,7,9) -62.0799 -DE/DX = 0.0 ! ! D12 D(2,5,7,10) 178.5417 -DE/DX = 0.0 ! ! D13 D(6,5,7,8) 175.6947 -DE/DX = 0.0 ! ! D14 D(6,5,7,9) 59.7443 -DE/DX = 0.0 ! ! D15 D(6,5,7,10) -59.6341 -DE/DX = 0.0 ! ! D16 D(16,5,7,8) -63.9554 -DE/DX = 0.0 ! ! D17 D(16,5,7,9) -179.9058 -DE/DX = 0.0 ! ! D18 D(16,5,7,10) 60.7158 -DE/DX = 0.0 ! ! D19 D(2,5,16,17) 157.5391 -DE/DX = 0.0 ! ! D20 D(6,5,16,17) 40.3987 -DE/DX = 0.0 ! ! D21 D(7,5,16,17) -81.0214 -DE/DX = 0.0 ! ! D22 D(5,7,10,11) 35.1128 -DE/DX = 0.0 ! ! D23 D(5,7,10,12) -92.2056 -DE/DX = 0.0 ! ! D24 D(5,7,10,19) 150.6836 -DE/DX = 0.0 ! ! D25 D(8,7,10,11) 159.5487 -DE/DX = 0.0 ! ! D26 D(8,7,10,12) 32.2303 -DE/DX = 0.0 ! ! D27 D(8,7,10,19) -84.8805 -DE/DX = 0.0 ! ! D28 D(9,7,10,11) -83.6548 -DE/DX = 0.0 ! ! D29 D(9,7,10,12) 149.0269 -DE/DX = 0.0 ! ! D30 D(9,7,10,19) 31.9161 -DE/DX = 0.0 ! ! D31 D(7,10,12,13) 59.2671 -DE/DX = 0.0 ! ! D32 D(7,10,12,14) -60.1364 -DE/DX = 0.0 ! ! D33 D(7,10,12,15) 179.4225 -DE/DX = 0.0 ! ! D34 D(11,10,12,13) -67.5837 -DE/DX = 0.0 ! ! D35 D(11,10,12,14) 173.0128 -DE/DX = 0.0 ! ! D36 D(11,10,12,15) 52.5717 -DE/DX = 0.0 ! ! D37 D(19,10,12,13) 178.768 -DE/DX = 0.0 ! ! D38 D(19,10,12,14) 59.3645 -DE/DX = 0.0 ! ! D39 D(19,10,12,15) -61.0766 -DE/DX = 0.0 ! ! D40 D(7,10,19,20) -67.485 -DE/DX = 0.0 ! ! D41 D(11,10,19,20) 51.3926 -DE/DX = 0.0 ! ! D42 D(12,10,19,20) 169.2946 -DE/DX = 0.0 ! ! D43 D(5,16,17,18) -109.4396 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.756094 -2.676475 -0.187772 2 6 0 -2.204980 -1.698629 -0.355881 3 1 0 -2.351561 -1.569503 -1.428489 4 1 0 -3.176851 -1.670261 0.133055 5 6 0 -1.296379 -0.611170 0.189313 6 1 0 -1.216028 -0.699123 1.276245 7 6 0 0.093904 -0.693748 -0.432920 8 1 0 0.002801 -0.682638 -1.521802 9 1 0 0.501724 -1.663791 -0.144278 10 6 0 1.090003 0.370392 0.010575 11 1 0 0.937838 0.626868 1.058176 12 6 0 1.128101 1.602228 -0.863555 13 1 0 0.145417 2.066162 -0.881517 14 1 0 1.403449 1.329531 -1.882817 15 1 0 1.850388 2.324635 -0.487082 16 8 0 -1.979506 0.611478 -0.096421 17 8 0 -1.512340 1.621809 0.794680 18 1 0 -2.281760 1.742058 1.359757 19 8 0 2.446684 -0.183741 -0.063513 20 8 0 2.643814 -1.124212 0.809466 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089011 0.000000 3 H 1.766167 1.090251 0.000000 4 H 1.770297 1.088300 1.769089 0.000000 5 C 2.149190 1.518341 2.156176 2.158938 0.000000 6 H 2.518916 2.154269 3.059833 2.468769 1.093441 7 C 2.722829 2.510098 2.781798 3.460021 1.525412 8 H 2.974682 2.695535 2.517589 3.718083 2.149626 9 H 2.474906 2.715186 3.130387 3.689020 2.110087 10 C 4.174088 3.907947 4.204576 4.731311 2.586548 11 H 4.440916 4.157500 4.672012 4.802429 2.698035 12 C 5.204092 4.718350 4.742054 5.498639 3.447575 13 H 5.156514 4.469263 4.444338 5.101733 3.223905 14 H 5.376242 4.951974 4.765597 5.834521 3.917795 15 H 6.173119 5.714007 5.805767 6.451116 4.356445 16 O 3.296800 2.335541 2.582539 2.587011 1.429396 17 O 4.415867 3.581739 3.978850 3.747809 2.323641 18 H 4.711116 3.845470 4.329622 3.734957 2.806884 19 O 4.887996 4.900851 5.177514 5.820011 3.775863 20 O 4.771079 5.019840 5.491857 5.885223 4.021558 6 7 8 9 10 6 H 0.000000 7 C 2.153415 0.000000 8 H 3.052030 1.092743 0.000000 9 H 2.428815 1.091153 1.763281 0.000000 10 C 2.839641 1.523580 2.153848 2.123194 0.000000 11 H 2.538691 2.163243 3.040623 2.623588 1.089221 12 C 3.920447 2.554705 2.630628 3.402439 1.510952 13 H 3.762482 2.796605 2.825988 3.818773 2.136284 14 H 4.577857 2.812609 2.478099 3.577094 2.145490 15 H 4.653531 3.492679 3.678032 4.224210 2.155207 16 O 2.045674 2.473029 2.763328 3.366844 3.080820 17 O 2.388814 3.073895 3.601697 3.966518 2.992165 18 H 2.664981 3.845858 4.404742 4.648625 3.882080 19 O 3.933959 2.435599 2.889303 2.445392 1.467357 20 O 3.911134 2.868948 3.550317 2.406101 2.299217 11 12 13 14 15 11 H 0.000000 12 C 2.163464 0.000000 13 H 2.542028 1.086842 0.000000 14 H 3.059406 1.090447 1.768578 0.000000 15 H 2.470421 1.088716 1.768987 1.771457 0.000000 16 O 3.137551 3.350717 2.692170 3.892453 4.213741 17 O 2.657576 3.118021 2.399009 3.969413 3.666718 18 H 3.420587 4.073061 3.319570 4.925975 4.563427 19 O 2.047410 2.359748 3.320696 2.586155 2.612839 20 O 2.457335 3.539755 4.390888 3.848084 3.768967 16 17 18 19 20 16 O 0.000000 17 O 1.425860 0.000000 18 H 1.868161 0.962174 0.000000 19 O 4.497178 4.435130 5.300244 0.000000 20 O 5.020790 4.981412 5.725348 1.298245 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.757169 -2.677359 0.197238 2 6 0 2.205194 -1.697893 0.358057 3 1 0 2.355989 -1.562575 1.429316 4 1 0 3.174995 -1.670726 -0.135039 5 6 0 1.292631 -0.614904 -0.189412 6 1 0 1.207940 -0.709026 -1.275498 7 6 0 -0.094944 -0.696192 0.439007 8 1 0 0.000629 -0.678884 1.527425 9 1 0 -0.502411 -1.668461 0.157445 10 6 0 -1.094547 0.363908 -0.006275 11 1 0 -0.947109 0.614792 -1.055904 12 6 0 -1.130995 1.600526 0.861149 13 1 0 -0.148982 2.066087 0.872475 14 1 0 -1.401707 1.333072 1.883038 15 1 0 -1.855972 2.319698 0.483656 16 8 0 1.974990 0.610380 0.086702 17 8 0 1.502555 1.615009 -0.808061 18 1 0 2.269448 1.733315 -1.376970 19 8 0 -2.450031 -0.191923 0.076494 20 8 0 -2.649267 -1.137542 -0.790426 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2573052 1.0199912 0.8093885 ********************************************************************** 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 -- -19.36632 -19.32319 -19.32311 -19.31592 -10.35573 Alpha occ. eigenvalues -- -10.35183 -10.29505 -10.29026 -10.28005 -1.30222 Alpha occ. eigenvalues -- -1.24775 -1.03356 -0.98623 -0.89098 -0.84737 Alpha occ. eigenvalues -- -0.80040 -0.71442 -0.69393 -0.64647 -0.61609 Alpha occ. eigenvalues -- -0.60113 -0.59472 -0.57030 -0.54761 -0.52359 Alpha occ. eigenvalues -- -0.51834 -0.50256 -0.48985 -0.47719 -0.47406 Alpha occ. eigenvalues -- -0.44737 -0.43669 -0.43278 -0.40071 -0.36961 Alpha occ. eigenvalues -- -0.36155 -0.35612 Alpha virt. eigenvalues -- 0.02608 0.03304 0.03797 0.04497 0.05185 Alpha virt. eigenvalues -- 0.05480 0.05793 0.06418 0.07246 0.07718 Alpha virt. eigenvalues -- 0.07982 0.09167 0.10173 0.10521 0.11572 Alpha virt. eigenvalues -- 0.11861 0.11955 0.12532 0.13095 0.13374 Alpha virt. eigenvalues -- 0.13799 0.14097 0.14524 0.14982 0.15238 Alpha virt. eigenvalues -- 0.15714 0.15909 0.16393 0.16806 0.17619 Alpha virt. eigenvalues -- 0.18270 0.18648 0.19077 0.20413 0.21212 Alpha virt. eigenvalues -- 0.21456 0.21943 0.22402 0.23178 0.23343 Alpha virt. eigenvalues -- 0.23885 0.23987 0.24507 0.24988 0.25324 Alpha virt. eigenvalues -- 0.26324 0.26614 0.26893 0.27403 0.27906 Alpha virt. eigenvalues -- 0.28888 0.29137 0.29593 0.29784 0.30833 Alpha virt. eigenvalues -- 0.31231 0.31394 0.32081 0.32221 0.32903 Alpha virt. eigenvalues -- 0.33357 0.34105 0.34829 0.35253 0.35960 Alpha virt. eigenvalues -- 0.36156 0.36609 0.37439 0.38003 0.38330 Alpha virt. eigenvalues -- 0.38770 0.39194 0.39940 0.40185 0.40326 Alpha virt. eigenvalues -- 0.40691 0.41314 0.41766 0.42036 0.42625 Alpha virt. eigenvalues -- 0.43272 0.43536 0.43978 0.44144 0.44816 Alpha virt. eigenvalues -- 0.44966 0.45201 0.46010 0.46458 0.47287 Alpha virt. eigenvalues -- 0.47501 0.48062 0.48873 0.49348 0.50424 Alpha virt. eigenvalues -- 0.50848 0.51443 0.51863 0.52172 0.52824 Alpha virt. eigenvalues -- 0.53884 0.54255 0.54758 0.55038 0.56055 Alpha virt. eigenvalues -- 0.56549 0.56866 0.57857 0.58291 0.59095 Alpha virt. eigenvalues -- 0.59450 0.59730 0.60814 0.61262 0.61734 Alpha virt. eigenvalues -- 0.62183 0.62801 0.63556 0.64807 0.65302 Alpha virt. eigenvalues -- 0.65956 0.67079 0.68432 0.68623 0.69585 Alpha virt. eigenvalues -- 0.70623 0.71584 0.71771 0.72402 0.73670 Alpha virt. eigenvalues -- 0.74700 0.75265 0.75697 0.76146 0.77105 Alpha virt. eigenvalues -- 0.77220 0.77418 0.77945 0.78388 0.79848 Alpha virt. eigenvalues -- 0.80213 0.80888 0.81497 0.82174 0.82424 Alpha virt. eigenvalues -- 0.83395 0.83984 0.84241 0.85108 0.85698 Alpha virt. eigenvalues -- 0.86249 0.86883 0.87213 0.88481 0.88778 Alpha virt. eigenvalues -- 0.89138 0.89847 0.91124 0.91459 0.92162 Alpha virt. eigenvalues -- 0.92772 0.93873 0.93933 0.94153 0.94989 Alpha virt. eigenvalues -- 0.95897 0.96451 0.96854 0.97005 0.97713 Alpha virt. eigenvalues -- 0.98609 0.98867 0.99872 1.00471 1.01479 Alpha virt. eigenvalues -- 1.02002 1.02597 1.03286 1.03905 1.04449 Alpha virt. eigenvalues -- 1.04883 1.05630 1.06151 1.07122 1.08545 Alpha virt. eigenvalues -- 1.08994 1.09548 1.09672 1.10450 1.10880 Alpha virt. eigenvalues -- 1.11806 1.12720 1.12970 1.14470 1.14759 Alpha virt. eigenvalues -- 1.15386 1.16289 1.16540 1.17353 1.18049 Alpha virt. eigenvalues -- 1.18916 1.19035 1.21375 1.22126 1.22467 Alpha virt. eigenvalues -- 1.23222 1.23913 1.24430 1.25073 1.25851 Alpha virt. eigenvalues -- 1.26372 1.27829 1.28052 1.29259 1.30211 Alpha virt. eigenvalues -- 1.30813 1.32084 1.32496 1.33923 1.34764 Alpha virt. eigenvalues -- 1.35237 1.35624 1.36064 1.37197 1.38112 Alpha virt. eigenvalues -- 1.38447 1.39880 1.41024 1.42608 1.43168 Alpha virt. eigenvalues -- 1.44304 1.44930 1.45503 1.46317 1.47817 Alpha virt. eigenvalues -- 1.48148 1.48731 1.48980 1.50249 1.51060 Alpha virt. eigenvalues -- 1.52077 1.53005 1.53349 1.53958 1.54044 Alpha virt. eigenvalues -- 1.54795 1.55319 1.56246 1.57894 1.59196 Alpha virt. eigenvalues -- 1.59421 1.59982 1.60431 1.61214 1.61617 Alpha virt. eigenvalues -- 1.61906 1.62676 1.63317 1.64322 1.64742 Alpha virt. eigenvalues -- 1.65731 1.66747 1.67181 1.68081 1.68710 Alpha virt. eigenvalues -- 1.69630 1.70118 1.70855 1.71894 1.72863 Alpha virt. eigenvalues -- 1.72986 1.74138 1.74890 1.75418 1.75579 Alpha virt. eigenvalues -- 1.76286 1.78353 1.79020 1.80291 1.80708 Alpha virt. eigenvalues -- 1.81962 1.82894 1.83784 1.85127 1.85289 Alpha virt. eigenvalues -- 1.86554 1.86654 1.87466 1.89049 1.89887 Alpha virt. eigenvalues -- 1.90741 1.91850 1.92973 1.94126 1.94999 Alpha virt. eigenvalues -- 1.95243 1.95877 1.97972 1.98924 2.00126 Alpha virt. eigenvalues -- 2.01260 2.01539 2.02748 2.03575 2.04326 Alpha virt. eigenvalues -- 2.07810 2.08064 2.08409 2.09715 2.10503 Alpha virt. eigenvalues -- 2.11285 2.12526 2.13167 2.13501 2.14142 Alpha virt. eigenvalues -- 2.14903 2.16221 2.16848 2.18422 2.19189 Alpha virt. eigenvalues -- 2.20324 2.21245 2.22293 2.24650 2.25404 Alpha virt. eigenvalues -- 2.26498 2.27429 2.28368 2.29051 2.30540 Alpha virt. eigenvalues -- 2.31533 2.32276 2.33554 2.34443 2.36510 Alpha virt. eigenvalues -- 2.36818 2.38516 2.39855 2.40946 2.41935 Alpha virt. eigenvalues -- 2.42793 2.45860 2.46208 2.47094 2.50478 Alpha virt. eigenvalues -- 2.51456 2.53048 2.54576 2.55443 2.56551 Alpha virt. eigenvalues -- 2.57185 2.57832 2.59930 2.62951 2.64593 Alpha virt. eigenvalues -- 2.67418 2.67809 2.69494 2.70419 2.74160 Alpha virt. eigenvalues -- 2.75698 2.77880 2.78726 2.79424 2.83526 Alpha virt. eigenvalues -- 2.83911 2.88106 2.88890 2.89878 2.91514 Alpha virt. eigenvalues -- 2.93910 2.94574 2.95424 2.98527 2.99801 Alpha virt. eigenvalues -- 3.00371 3.01826 3.05336 3.06154 3.11233 Alpha virt. eigenvalues -- 3.13871 3.14820 3.18101 3.19953 3.20936 Alpha virt. eigenvalues -- 3.22650 3.23112 3.23893 3.26471 3.28309 Alpha virt. eigenvalues -- 3.29227 3.30800 3.31288 3.32565 3.35536 Alpha virt. eigenvalues -- 3.36625 3.37957 3.40901 3.41407 3.42896 Alpha virt. eigenvalues -- 3.44326 3.45796 3.45886 3.48467 3.48877 Alpha virt. eigenvalues -- 3.49435 3.52312 3.53185 3.53932 3.54766 Alpha virt. eigenvalues -- 3.54863 3.57756 3.58542 3.59802 3.60790 Alpha virt. eigenvalues -- 3.61445 3.63884 3.65651 3.66245 3.66594 Alpha virt. eigenvalues -- 3.67697 3.69512 3.71323 3.72450 3.74125 Alpha virt. eigenvalues -- 3.74756 3.76031 3.77066 3.78402 3.80654 Alpha virt. eigenvalues -- 3.81992 3.83021 3.84938 3.86152 3.87822 Alpha virt. eigenvalues -- 3.88775 3.90351 3.91572 3.93187 3.94638 Alpha virt. eigenvalues -- 3.95742 3.97023 3.99803 4.00386 4.00925 Alpha virt. eigenvalues -- 4.03707 4.04094 4.04732 4.05816 4.06392 Alpha virt. eigenvalues -- 4.07834 4.08218 4.09341 4.10008 4.12381 Alpha virt. eigenvalues -- 4.13987 4.14882 4.15929 4.17579 4.19593 Alpha virt. eigenvalues -- 4.21121 4.21385 4.23455 4.24731 4.27153 Alpha virt. eigenvalues -- 4.28775 4.30065 4.31214 4.32040 4.34992 Alpha virt. eigenvalues -- 4.35429 4.38182 4.38940 4.39458 4.43817 Alpha virt. eigenvalues -- 4.44059 4.47464 4.48461 4.49700 4.50382 Alpha virt. eigenvalues -- 4.51332 4.53450 4.57014 4.57667 4.59161 Alpha virt. eigenvalues -- 4.60281 4.60392 4.63018 4.64807 4.65981 Alpha virt. eigenvalues -- 4.66236 4.67695 4.69741 4.69974 4.73301 Alpha virt. eigenvalues -- 4.74232 4.74710 4.77504 4.79247 4.80412 Alpha virt. eigenvalues -- 4.81412 4.82979 4.84149 4.86063 4.88267 Alpha virt. eigenvalues -- 4.88730 4.89887 4.95199 4.95967 4.97270 Alpha virt. eigenvalues -- 4.97997 5.01813 5.02434 5.03182 5.06184 Alpha virt. eigenvalues -- 5.07595 5.08795 5.10513 5.10999 5.11386 Alpha virt. eigenvalues -- 5.13167 5.14791 5.17014 5.19872 5.20842 Alpha virt. eigenvalues -- 5.22413 5.23944 5.24237 5.26987 5.27156 Alpha virt. eigenvalues -- 5.29014 5.30878 5.31842 5.35246 5.37171 Alpha virt. eigenvalues -- 5.38449 5.40651 5.42226 5.43799 5.47134 Alpha virt. eigenvalues -- 5.50247 5.54031 5.54601 5.57980 5.60849 Alpha virt. eigenvalues -- 5.63707 5.64518 5.67926 5.71659 5.72576 Alpha virt. eigenvalues -- 5.79883 5.83294 5.86282 5.86994 5.89464 Alpha virt. eigenvalues -- 5.92163 5.93313 5.94355 5.96633 5.97721 Alpha virt. eigenvalues -- 6.00971 6.03462 6.04591 6.09704 6.10050 Alpha virt. eigenvalues -- 6.20151 6.21300 6.24620 6.25058 6.28071 Alpha virt. eigenvalues -- 6.31887 6.34671 6.35767 6.39378 6.42984 Alpha virt. eigenvalues -- 6.46626 6.49714 6.51371 6.52558 6.54321 Alpha virt. eigenvalues -- 6.57295 6.58796 6.59419 6.62332 6.64559 Alpha virt. eigenvalues -- 6.66930 6.69041 6.70746 6.71550 6.78709 Alpha virt. eigenvalues -- 6.79294 6.80665 6.81001 6.87710 6.90915 Alpha virt. eigenvalues -- 6.94266 6.96501 6.99651 7.00646 7.02756 Alpha virt. eigenvalues -- 7.04482 7.10774 7.13806 7.17628 7.18472 Alpha virt. eigenvalues -- 7.20702 7.25885 7.26966 7.29837 7.32237 Alpha virt. eigenvalues -- 7.38297 7.47241 7.49940 7.64502 7.71930 Alpha virt. eigenvalues -- 7.82390 7.83268 7.98547 8.24945 8.33512 Alpha virt. eigenvalues -- 8.36926 13.52761 15.10055 15.12886 15.74023 Alpha virt. eigenvalues -- 17.49966 17.69263 17.96631 18.50111 18.99422 Beta occ. eigenvalues -- -19.35725 -19.32318 -19.32310 -19.29931 -10.35573 Beta occ. eigenvalues -- -10.35219 -10.29481 -10.29025 -10.28005 -1.27366 Beta occ. eigenvalues -- -1.24774 -1.03346 -0.96148 -0.88413 -0.83665 Beta occ. eigenvalues -- -0.79940 -0.71124 -0.68962 -0.64488 -0.60748 Beta occ. eigenvalues -- -0.58699 -0.58045 -0.56039 -0.52833 -0.51650 Beta occ. eigenvalues -- -0.50925 -0.48995 -0.48900 -0.47451 -0.46978 Beta occ. eigenvalues -- -0.44403 -0.43417 -0.41966 -0.39992 -0.36722 Beta occ. eigenvalues -- -0.34252 Beta virt. eigenvalues -- -0.02703 0.02614 0.03331 0.03792 0.04542 Beta virt. eigenvalues -- 0.05201 0.05506 0.05865 0.06417 0.07355 Beta virt. eigenvalues -- 0.07802 0.07993 0.09202 0.10189 0.10523 Beta virt. eigenvalues -- 0.11585 0.11890 0.11962 0.12629 0.13137 Beta virt. eigenvalues -- 0.13422 0.13837 0.14113 0.14621 0.15035 Beta virt. eigenvalues -- 0.15313 0.15794 0.16002 0.16470 0.16884 Beta virt. eigenvalues -- 0.17708 0.18279 0.18743 0.19118 0.20562 Beta virt. eigenvalues -- 0.21329 0.21566 0.22163 0.22480 0.23212 Beta virt. eigenvalues -- 0.23505 0.23920 0.24479 0.24571 0.25064 Beta virt. eigenvalues -- 0.25581 0.26356 0.26781 0.26997 0.27538 Beta virt. eigenvalues -- 0.28007 0.28941 0.29404 0.29772 0.29914 Beta virt. eigenvalues -- 0.30913 0.31303 0.31524 0.32100 0.32225 Beta virt. eigenvalues -- 0.32921 0.33434 0.34108 0.34856 0.35266 Beta virt. eigenvalues -- 0.35981 0.36176 0.36623 0.37546 0.38008 Beta virt. eigenvalues -- 0.38357 0.38811 0.39229 0.39945 0.40210 Beta virt. eigenvalues -- 0.40338 0.40720 0.41342 0.41778 0.42046 Beta virt. eigenvalues -- 0.42663 0.43278 0.43563 0.44018 0.44267 Beta virt. eigenvalues -- 0.44832 0.45008 0.45253 0.46010 0.46503 Beta virt. eigenvalues -- 0.47333 0.47507 0.48109 0.48895 0.49356 Beta virt. eigenvalues -- 0.50461 0.50856 0.51477 0.51933 0.52190 Beta virt. eigenvalues -- 0.52861 0.53892 0.54265 0.54760 0.55054 Beta virt. eigenvalues -- 0.56102 0.56573 0.56924 0.57895 0.58327 Beta virt. eigenvalues -- 0.59118 0.59461 0.59741 0.60824 0.61291 Beta virt. eigenvalues -- 0.61793 0.62273 0.62839 0.63589 0.64883 Beta virt. eigenvalues -- 0.65558 0.66055 0.67160 0.68478 0.68641 Beta virt. eigenvalues -- 0.69630 0.70631 0.71647 0.71852 0.72488 Beta virt. eigenvalues -- 0.73862 0.74745 0.75286 0.75733 0.76181 Beta virt. eigenvalues -- 0.77154 0.77265 0.77477 0.77983 0.78687 Beta virt. eigenvalues -- 0.79930 0.80276 0.80921 0.81594 0.82317 Beta virt. eigenvalues -- 0.82480 0.83458 0.84030 0.84307 0.85205 Beta virt. eigenvalues -- 0.85733 0.86427 0.86992 0.87326 0.88616 Beta virt. eigenvalues -- 0.88868 0.89209 0.89917 0.91264 0.91549 Beta virt. eigenvalues -- 0.92220 0.92831 0.93916 0.94033 0.94203 Beta virt. eigenvalues -- 0.95038 0.95926 0.96487 0.96888 0.97070 Beta virt. eigenvalues -- 0.97850 0.98687 0.98935 0.99911 1.00637 Beta virt. eigenvalues -- 1.01537 1.02126 1.02662 1.03384 1.03969 Beta virt. eigenvalues -- 1.04547 1.04954 1.05667 1.06359 1.07179 Beta virt. eigenvalues -- 1.08580 1.09055 1.09604 1.09708 1.10473 Beta virt. eigenvalues -- 1.10957 1.11914 1.12816 1.12969 1.14529 Beta virt. eigenvalues -- 1.14836 1.15481 1.16318 1.16560 1.17382 Beta virt. eigenvalues -- 1.18177 1.18992 1.19074 1.21441 1.22161 Beta virt. eigenvalues -- 1.22583 1.23254 1.23949 1.24459 1.25126 Beta virt. eigenvalues -- 1.25881 1.26392 1.27892 1.28138 1.29386 Beta virt. eigenvalues -- 1.30368 1.30839 1.32126 1.32536 1.33966 Beta virt. eigenvalues -- 1.34806 1.35399 1.35755 1.36213 1.37279 Beta virt. eigenvalues -- 1.38186 1.38486 1.39957 1.41094 1.42685 Beta virt. eigenvalues -- 1.43315 1.44360 1.45000 1.45535 1.46430 Beta virt. eigenvalues -- 1.47853 1.48290 1.48806 1.49081 1.50330 Beta virt. eigenvalues -- 1.51164 1.52202 1.53066 1.53467 1.54015 Beta virt. eigenvalues -- 1.54102 1.54887 1.55385 1.56363 1.57943 Beta virt. eigenvalues -- 1.59265 1.59481 1.60003 1.60470 1.61252 Beta virt. eigenvalues -- 1.61664 1.61965 1.62718 1.63358 1.64376 Beta virt. eigenvalues -- 1.64849 1.65776 1.66783 1.67233 1.68153 Beta virt. eigenvalues -- 1.68737 1.69687 1.70202 1.70970 1.71966 Beta virt. eigenvalues -- 1.72893 1.73067 1.74200 1.74941 1.75515 Beta virt. eigenvalues -- 1.75626 1.76341 1.78392 1.79056 1.80417 Beta virt. eigenvalues -- 1.80786 1.81988 1.82976 1.83828 1.85164 Beta virt. eigenvalues -- 1.85329 1.86611 1.86714 1.87561 1.89174 Beta virt. eigenvalues -- 1.90033 1.90789 1.91916 1.93103 1.94242 Beta virt. eigenvalues -- 1.95207 1.95403 1.96092 1.98368 1.99006 Beta virt. eigenvalues -- 2.00263 2.01331 2.01705 2.03031 2.03871 Beta virt. eigenvalues -- 2.04745 2.07907 2.08142 2.08575 2.10131 Beta virt. eigenvalues -- 2.10710 2.11484 2.12826 2.13376 2.13729 Beta virt. eigenvalues -- 2.14319 2.15471 2.16570 2.17262 2.18674 Beta virt. eigenvalues -- 2.19302 2.20942 2.21686 2.22474 2.25010 Beta virt. eigenvalues -- 2.25765 2.27127 2.27910 2.28614 2.29380 Beta virt. eigenvalues -- 2.30939 2.31813 2.32553 2.33852 2.34576 Beta virt. eigenvalues -- 2.36718 2.37042 2.38650 2.40296 2.41099 Beta virt. eigenvalues -- 2.42148 2.43043 2.46075 2.46360 2.47181 Beta virt. eigenvalues -- 2.50699 2.51708 2.53193 2.54919 2.55684 Beta virt. eigenvalues -- 2.56925 2.57369 2.58120 2.60034 2.63479 Beta virt. eigenvalues -- 2.64745 2.67632 2.68031 2.69733 2.70562 Beta virt. eigenvalues -- 2.74558 2.75828 2.78217 2.78898 2.79639 Beta virt. eigenvalues -- 2.83929 2.84127 2.88308 2.89046 2.89991 Beta virt. eigenvalues -- 2.91636 2.94134 2.94867 2.95746 2.98688 Beta virt. eigenvalues -- 2.99927 3.00501 3.02351 3.05540 3.06478 Beta virt. eigenvalues -- 3.11607 3.13973 3.14945 3.18203 3.20026 Beta virt. eigenvalues -- 3.21091 3.22661 3.23167 3.24539 3.26933 Beta virt. eigenvalues -- 3.28513 3.29672 3.30954 3.31527 3.32736 Beta virt. eigenvalues -- 3.35787 3.36742 3.38081 3.40987 3.41895 Beta virt. eigenvalues -- 3.42963 3.44416 3.45827 3.46006 3.48540 Beta virt. eigenvalues -- 3.48912 3.49529 3.52347 3.53333 3.53963 Beta virt. eigenvalues -- 3.54796 3.54998 3.57818 3.58605 3.59860 Beta virt. eigenvalues -- 3.60893 3.61484 3.63897 3.65724 3.66316 Beta virt. eigenvalues -- 3.66645 3.67739 3.69571 3.71388 3.72484 Beta virt. eigenvalues -- 3.74148 3.74808 3.76057 3.77110 3.78450 Beta virt. eigenvalues -- 3.80720 3.82023 3.83048 3.84963 3.86194 Beta virt. eigenvalues -- 3.87892 3.88867 3.90450 3.91655 3.93236 Beta virt. eigenvalues -- 3.94694 3.95838 3.97068 3.99841 4.00492 Beta virt. eigenvalues -- 4.00965 4.03864 4.04221 4.04766 4.05878 Beta virt. eigenvalues -- 4.06626 4.07944 4.08281 4.09418 4.10081 Beta virt. eigenvalues -- 4.12410 4.14025 4.14985 4.16113 4.17632 Beta virt. eigenvalues -- 4.19669 4.21186 4.21552 4.23572 4.24839 Beta virt. eigenvalues -- 4.27390 4.28896 4.30164 4.31367 4.32347 Beta virt. eigenvalues -- 4.35182 4.35752 4.38290 4.39306 4.40470 Beta virt. eigenvalues -- 4.43929 4.44410 4.47691 4.48829 4.50078 Beta virt. eigenvalues -- 4.50852 4.51383 4.53636 4.57309 4.57715 Beta virt. eigenvalues -- 4.59602 4.60405 4.60626 4.63246 4.64904 Beta virt. eigenvalues -- 4.66238 4.66513 4.67838 4.69942 4.70261 Beta virt. eigenvalues -- 4.73629 4.74531 4.75314 4.77562 4.79583 Beta virt. eigenvalues -- 4.80482 4.81480 4.83216 4.84354 4.86293 Beta virt. eigenvalues -- 4.88711 4.89113 4.89965 4.95257 4.96039 Beta virt. eigenvalues -- 4.97347 4.98191 5.01891 5.02478 5.03315 Beta virt. eigenvalues -- 5.06237 5.07688 5.08837 5.10546 5.11066 Beta virt. eigenvalues -- 5.11441 5.13205 5.14850 5.17094 5.19910 Beta virt. eigenvalues -- 5.20870 5.22453 5.23976 5.24314 5.27057 Beta virt. eigenvalues -- 5.27176 5.29048 5.30955 5.31867 5.35312 Beta virt. eigenvalues -- 5.37225 5.38525 5.40718 5.42242 5.43829 Beta virt. eigenvalues -- 5.47161 5.50390 5.54103 5.54641 5.58036 Beta virt. eigenvalues -- 5.60923 5.63742 5.64609 5.67992 5.71849 Beta virt. eigenvalues -- 5.72678 5.80149 5.83585 5.86512 5.87211 Beta virt. eigenvalues -- 5.89751 5.92618 5.94154 5.94618 5.97016 Beta virt. eigenvalues -- 5.99185 6.01147 6.03814 6.05151 6.09832 Beta virt. eigenvalues -- 6.10674 6.20407 6.23899 6.26276 6.26940 Beta virt. eigenvalues -- 6.29624 6.33788 6.34856 6.36873 6.39546 Beta virt. eigenvalues -- 6.43235 6.47134 6.50557 6.52163 6.53602 Beta virt. eigenvalues -- 6.55742 6.57594 6.59155 6.59827 6.64119 Beta virt. eigenvalues -- 6.66043 6.67506 6.69736 6.71041 6.73171 Beta virt. eigenvalues -- 6.79171 6.80488 6.84654 6.85815 6.88130 Beta virt. eigenvalues -- 6.91645 6.94907 6.99630 7.00825 7.02632 Beta virt. eigenvalues -- 7.03392 7.04674 7.10827 7.13875 7.18811 Beta virt. eigenvalues -- 7.21139 7.22573 7.26289 7.27554 7.32285 Beta virt. eigenvalues -- 7.32799 7.39593 7.49886 7.50440 7.64529 Beta virt. eigenvalues -- 7.71939 7.82576 7.84107 7.99754 8.24997 Beta virt. eigenvalues -- 8.34165 8.37260 13.55618 15.10383 15.14021 Beta virt. eigenvalues -- 15.74024 17.49962 17.69268 17.96635 18.50101 Beta virt. eigenvalues -- 18.99441 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.341411 0.403211 0.003336 -0.005939 0.001918 0.004883 2 C 0.403211 6.236359 0.414372 0.423614 -0.288711 -0.147197 3 H 0.003336 0.414372 0.389653 -0.003415 -0.015287 -0.014197 4 H -0.005939 0.423614 -0.003415 0.392722 -0.040278 -0.023645 5 C 0.001918 -0.288711 -0.015287 -0.040278 5.683372 0.391593 6 H 0.004883 -0.147197 -0.014197 -0.023645 0.391593 0.542733 7 C 0.006456 0.119095 -0.014107 -0.009505 -0.265554 -0.029877 8 H -0.000423 -0.055146 -0.034841 -0.007386 -0.102266 0.030450 9 H -0.017518 0.035367 0.008114 0.007318 0.006677 -0.037461 10 C 0.003373 -0.043778 0.001120 0.004698 0.092333 0.025154 11 H 0.000994 0.006328 -0.000032 -0.000183 0.002651 -0.005830 12 C -0.001999 0.003363 0.002838 0.001037 -0.026287 -0.006899 13 H -0.000628 -0.001352 -0.000206 0.000232 -0.003621 0.001023 14 H 0.000095 0.000523 0.000238 0.000253 0.006231 -0.000317 15 H 0.000115 0.000879 -0.000043 0.000044 -0.011512 -0.000950 16 O -0.010934 0.062546 0.021215 0.015649 -0.117448 -0.116172 17 O -0.001894 -0.001220 0.000873 0.004723 -0.081332 0.000637 18 H 0.000898 0.002621 -0.001399 0.000226 0.003518 0.008522 19 O -0.000728 -0.001208 -0.000378 -0.000197 -0.002529 0.001665 20 O 0.000658 0.010428 0.000649 0.000366 -0.010439 -0.004548 7 8 9 10 11 12 1 H 0.006456 -0.000423 -0.017518 0.003373 0.000994 -0.001999 2 C 0.119095 -0.055146 0.035367 -0.043778 0.006328 0.003363 3 H -0.014107 -0.034841 0.008114 0.001120 -0.000032 0.002838 4 H -0.009505 -0.007386 0.007318 0.004698 -0.000183 0.001037 5 C -0.265554 -0.102266 0.006677 0.092333 0.002651 -0.026287 6 H -0.029877 0.030450 -0.037461 0.025154 -0.005830 -0.006899 7 C 6.250593 0.352103 0.398346 -0.315337 0.025319 0.064530 8 H 0.352103 0.642422 -0.056269 -0.065212 0.004019 -0.055356 9 H 0.398346 -0.056269 0.573304 -0.125418 -0.018299 0.023463 10 C -0.315337 -0.065212 -0.125418 6.119958 0.218201 -0.186404 11 H 0.025319 0.004019 -0.018299 0.218201 0.555171 -0.072235 12 C 0.064530 -0.055356 0.023463 -0.186404 -0.072235 6.089068 13 H -0.009675 0.009586 0.006775 -0.010020 0.008173 0.334010 14 H -0.025363 -0.034480 -0.001722 -0.024162 -0.015456 0.434204 15 H 0.005863 -0.001157 -0.003977 -0.008878 -0.032867 0.418213 16 O 0.077612 0.008117 -0.006877 0.004434 0.009037 -0.008106 17 O 0.021163 -0.009107 0.010564 -0.039369 -0.001071 0.008018 18 H -0.002232 0.001907 -0.000790 0.004595 0.003344 -0.003289 19 O 0.043423 0.029437 0.039061 -0.205709 -0.060987 0.026426 20 O 0.077173 -0.008742 -0.056262 -0.099890 0.040891 -0.008706 13 14 15 16 17 18 1 H -0.000628 0.000095 0.000115 -0.010934 -0.001894 0.000898 2 C -0.001352 0.000523 0.000879 0.062546 -0.001220 0.002621 3 H -0.000206 0.000238 -0.000043 0.021215 0.000873 -0.001399 4 H 0.000232 0.000253 0.000044 0.015649 0.004723 0.000226 5 C -0.003621 0.006231 -0.011512 -0.117448 -0.081332 0.003518 6 H 0.001023 -0.000317 -0.000950 -0.116172 0.000637 0.008522 7 C -0.009675 -0.025363 0.005863 0.077612 0.021163 -0.002232 8 H 0.009586 -0.034480 -0.001157 0.008117 -0.009107 0.001907 9 H 0.006775 -0.001722 -0.003977 -0.006877 0.010564 -0.000790 10 C -0.010020 -0.024162 -0.008878 0.004434 -0.039369 0.004595 11 H 0.008173 -0.015456 -0.032867 0.009037 -0.001071 0.003344 12 C 0.334010 0.434204 0.418213 -0.008106 0.008018 -0.003289 13 H 0.352117 -0.014807 -0.031309 -0.000285 -0.012104 -0.000476 14 H -0.014807 0.413453 0.020335 0.001099 -0.001831 -0.000138 15 H -0.031309 0.020335 0.420419 0.002609 -0.005934 0.000489 16 O -0.000285 0.001099 0.002609 8.729989 -0.183960 -0.001396 17 O -0.012104 -0.001831 -0.005934 -0.183960 8.451514 0.091088 18 H -0.000476 -0.000138 0.000489 -0.001396 0.091088 0.776603 19 O -0.002644 0.017320 0.022051 0.001488 0.001633 -0.000296 20 O -0.001645 -0.003829 -0.002800 -0.001037 0.001276 0.000001 19 20 1 H -0.000728 0.000658 2 C -0.001208 0.010428 3 H -0.000378 0.000649 4 H -0.000197 0.000366 5 C -0.002529 -0.010439 6 H 0.001665 -0.004548 7 C 0.043423 0.077173 8 H 0.029437 -0.008742 9 H 0.039061 -0.056262 10 C -0.205709 -0.099890 11 H -0.060987 0.040891 12 C 0.026426 -0.008706 13 H -0.002644 -0.001645 14 H 0.017320 -0.003829 15 H 0.022051 -0.002800 16 O 0.001488 -0.001037 17 O 0.001633 0.001276 18 H -0.000296 0.000001 19 O 8.650596 -0.285672 20 O -0.285672 8.744322 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.000197 -0.000665 0.000429 -0.000276 0.002727 0.000386 2 C -0.000665 -0.001966 -0.000862 0.001349 0.006457 0.001363 3 H 0.000429 -0.000862 0.001015 -0.000640 0.002681 0.001117 4 H -0.000276 0.001349 -0.000640 0.001078 -0.004508 -0.001622 5 C 0.002727 0.006457 0.002681 -0.004508 -0.016405 0.003093 6 H 0.000386 0.001363 0.001117 -0.001622 0.003093 0.010445 7 C -0.001490 -0.002660 -0.000730 0.002735 0.016504 0.001595 8 H -0.000944 -0.001208 -0.001002 0.000769 0.003687 -0.002186 9 H -0.000453 -0.001778 -0.000986 0.000494 -0.004941 -0.006461 10 C 0.000195 0.001489 -0.000326 -0.000106 -0.014316 -0.003893 11 H 0.000103 -0.000140 -0.000005 -0.000137 -0.000262 -0.000401 12 C 0.000231 0.000235 0.000060 0.000062 0.002745 -0.000078 13 H -0.000082 -0.000171 0.000009 0.000021 -0.000303 -0.000442 14 H 0.000081 0.000096 0.000020 -0.000022 0.000332 0.000119 15 H 0.000047 0.000108 -0.000020 0.000012 0.000275 0.000213 16 O -0.000408 -0.000532 -0.000697 0.000940 -0.001340 -0.002227 17 O 0.000022 0.000071 -0.000122 0.000129 -0.000490 -0.001305 18 H -0.000032 -0.000145 -0.000002 0.000074 0.000591 0.000091 19 O -0.000294 -0.000476 -0.000055 0.000078 -0.000562 -0.000909 20 O 0.000146 -0.000189 0.000015 -0.000026 0.004075 0.001116 7 8 9 10 11 12 1 H -0.001490 -0.000944 -0.000453 0.000195 0.000103 0.000231 2 C -0.002660 -0.001208 -0.001778 0.001489 -0.000140 0.000235 3 H -0.000730 -0.001002 -0.000986 -0.000326 -0.000005 0.000060 4 H 0.002735 0.000769 0.000494 -0.000106 -0.000137 0.000062 5 C 0.016504 0.003687 -0.004941 -0.014316 -0.000262 0.002745 6 H 0.001595 -0.002186 -0.006461 -0.003893 -0.000401 -0.000078 7 C 0.025786 -0.008656 -0.020556 0.005716 -0.005365 0.002069 8 H -0.008656 0.000749 0.004388 0.005584 0.000986 -0.003326 9 H -0.020556 0.004388 0.021280 0.007571 0.002621 -0.002425 10 C 0.005716 0.005584 0.007571 0.002790 0.011314 -0.013451 11 H -0.005365 0.000986 0.002621 0.011314 0.008995 -0.007096 12 C 0.002069 -0.003326 -0.002425 -0.013451 -0.007096 0.015896 13 H -0.001867 -0.000304 0.001189 0.006626 0.000072 -0.006828 14 H 0.001240 0.000075 -0.000575 -0.002735 0.000364 0.001978 15 H 0.000869 -0.000176 -0.001397 -0.014550 -0.001401 0.009309 16 O -0.000356 0.000986 0.001376 0.000849 0.000443 -0.000519 17 O -0.000840 0.000126 0.000565 0.001641 -0.000889 -0.000083 18 H -0.000306 -0.000093 -0.000004 0.000226 0.000032 -0.000084 19 O -0.003694 0.003117 0.012440 -0.029492 -0.007233 0.009808 20 O 0.006505 -0.002574 -0.018819 0.021550 0.000457 -0.002841 13 14 15 16 17 18 1 H -0.000082 0.000081 0.000047 -0.000408 0.000022 -0.000032 2 C -0.000171 0.000096 0.000108 -0.000532 0.000071 -0.000145 3 H 0.000009 0.000020 -0.000020 -0.000697 -0.000122 -0.000002 4 H 0.000021 -0.000022 0.000012 0.000940 0.000129 0.000074 5 C -0.000303 0.000332 0.000275 -0.001340 -0.000490 0.000591 6 H -0.000442 0.000119 0.000213 -0.002227 -0.001305 0.000091 7 C -0.001867 0.001240 0.000869 -0.000356 -0.000840 -0.000306 8 H -0.000304 0.000075 -0.000176 0.000986 0.000126 -0.000093 9 H 0.001189 -0.000575 -0.001397 0.001376 0.000565 -0.000004 10 C 0.006626 -0.002735 -0.014550 0.000849 0.001641 0.000226 11 H 0.000072 0.000364 -0.001401 0.000443 -0.000889 0.000032 12 C -0.006828 0.001978 0.009309 -0.000519 -0.000083 -0.000084 13 H 0.003321 0.001439 -0.004265 0.000228 0.000224 -0.000023 14 H 0.001439 -0.002901 -0.000546 -0.000196 0.000109 0.000012 15 H -0.004265 -0.000546 0.009233 0.000041 -0.000345 0.000011 16 O 0.000228 -0.000196 0.000041 0.001325 0.000109 -0.000057 17 O 0.000224 0.000109 -0.000345 0.000109 0.001359 -0.000059 18 H -0.000023 0.000012 0.000011 -0.000057 -0.000059 -0.000324 19 O -0.000267 -0.000882 0.004386 0.000254 0.000028 -0.000006 20 O 0.000160 0.000124 -0.000834 -0.000238 -0.000058 0.000007 19 20 1 H -0.000294 0.000146 2 C -0.000476 -0.000189 3 H -0.000055 0.000015 4 H 0.000078 -0.000026 5 C -0.000562 0.004075 6 H -0.000909 0.001116 7 C -0.003694 0.006505 8 H 0.003117 -0.002574 9 H 0.012440 -0.018819 10 C -0.029492 0.021550 11 H -0.007233 0.000457 12 C 0.009808 -0.002841 13 H -0.000267 0.000160 14 H -0.000882 0.000124 15 H 0.004386 -0.000834 16 O 0.000254 -0.000238 17 O 0.000028 -0.000058 18 H -0.000006 0.000007 19 O 0.474706 -0.164060 20 O -0.164060 0.855200 Mulliken charges and spin densities: 1 2 1 H 0.272712 -0.000081 2 C -1.180095 0.000375 3 H 0.241497 -0.000100 4 H 0.239666 0.000404 5 C 0.776974 0.000040 6 H 0.380435 0.000014 7 C -0.770024 0.016500 8 H 0.352343 -0.000001 9 H 0.215607 -0.006471 10 C 0.650310 -0.013321 11 H 0.332833 0.002457 12 C -1.035888 0.005662 13 H 0.376856 -0.001265 14 H 0.228354 -0.001868 15 H 0.208410 0.000971 16 O -0.487579 -0.000018 17 O -0.253669 0.000193 18 H 0.116204 -0.000090 19 O -0.272752 0.296887 20 O -0.392195 0.699713 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.426219 0.000598 5 C 1.157409 0.000054 7 C -0.202074 0.010027 10 C 0.983143 -0.010864 12 C -0.222268 0.003500 16 O -0.487579 -0.000018 17 O -0.137465 0.000103 19 O -0.272752 0.296887 20 O -0.392195 0.699713 Electronic spatial extent (au): = 1459.5061 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.1535 Y= 0.3325 Z= -0.4494 Tot= 3.2026 Quadrupole moment (field-independent basis, Debye-Ang): XX= -60.5231 YY= -53.5143 ZZ= -52.1163 XY= -4.4346 XZ= -5.6383 YZ= -3.1440 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.1385 YY= 1.8703 ZZ= 3.2682 XY= -4.4346 XZ= -5.6383 YZ= -3.1440 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 33.3592 YYY= 4.4105 ZZZ= -7.7318 XYY= 5.6407 XXY= 15.9401 XXZ= -9.6279 XZZ= 6.2348 YZZ= 6.3842 YYZ= -4.7184 XYZ= -4.0715 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1139.7941 YYYY= -517.1761 ZZZZ= -176.4757 XXXY= 9.6555 XXXZ= -40.8551 YYYX= 26.9667 YYYZ= -10.9547 ZZZX= -10.6951 ZZZY= -12.2937 XXYY= -258.9222 XXZZ= -197.5050 YYZZ= -113.7677 XXYZ= -27.9494 YYXZ= -14.9916 ZZXY= 16.1438 N-N= 4.987057585709D+02 E-N=-2.164454590321D+03 KE= 4.950188784881D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00001 0.05134 0.01832 0.01713 2 C(13) 0.00048 0.53674 0.19152 0.17904 3 H(1) 0.00000 -0.01165 -0.00416 -0.00389 4 H(1) 0.00014 0.60480 0.21581 0.20174 5 C(13) -0.00063 -0.70302 -0.25085 -0.23450 6 H(1) 0.00000 -0.02159 -0.00770 -0.00720 7 C(13) 0.00353 3.97021 1.41667 1.32432 8 H(1) -0.00025 -1.11453 -0.39769 -0.37177 9 H(1) -0.00053 -2.38900 -0.85245 -0.79688 10 C(13) -0.01029 -11.56513 -4.12672 -3.85771 11 H(1) 0.00390 17.45091 6.22692 5.82100 12 C(13) -0.00016 -0.17865 -0.06375 -0.05959 13 H(1) -0.00044 -1.96337 -0.70058 -0.65491 14 H(1) -0.00015 -0.67189 -0.23975 -0.22412 15 H(1) -0.00008 -0.37332 -0.13321 -0.12453 16 O(17) 0.00006 -0.03471 -0.01239 -0.01158 17 O(17) 0.00021 -0.12553 -0.04479 -0.04187 18 H(1) 0.00000 -0.01222 -0.00436 -0.00407 19 O(17) 0.03995 -24.21708 -8.64125 -8.07795 20 O(17) 0.03960 -24.00611 -8.56598 -8.00758 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.001918 -0.000596 -0.001323 2 Atom 0.002607 -0.001175 -0.001433 3 Atom 0.001512 -0.000943 -0.000569 4 Atom 0.001439 -0.000716 -0.000723 5 Atom 0.005455 -0.002867 -0.002588 6 Atom 0.004240 -0.002375 -0.001865 7 Atom 0.006465 0.008133 -0.014599 8 Atom 0.003012 -0.004194 0.001182 9 Atom 0.013990 -0.006070 -0.007920 10 Atom 0.012231 -0.001980 -0.010251 11 Atom 0.006999 0.000480 -0.007479 12 Atom -0.001335 0.002390 -0.001056 13 Atom 0.000362 0.001274 -0.001636 14 Atom -0.002625 0.000951 0.001675 15 Atom -0.003768 0.007388 -0.003620 16 Atom 0.001895 -0.000857 -0.001038 17 Atom 0.001550 0.000095 -0.001646 18 Atom 0.001110 -0.000331 -0.000779 19 Atom -0.572136 0.312873 0.259263 20 Atom -1.058599 0.571923 0.486676 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.001411 0.000497 -0.000173 2 Atom -0.001094 0.000744 -0.000183 3 Atom -0.000423 0.000991 -0.000156 4 Atom -0.000317 0.000065 -0.000032 5 Atom 0.000307 -0.000376 0.000082 6 Atom 0.000171 -0.001409 -0.000032 7 Atom -0.013864 0.006500 -0.003100 8 Atom -0.000414 0.005923 -0.000304 9 Atom -0.006878 0.007925 -0.000734 10 Atom 0.010129 0.002700 0.003609 11 Atom 0.012801 -0.006388 -0.003046 12 Atom 0.005969 0.003786 0.004598 13 Atom 0.003265 0.001477 0.001519 14 Atom 0.003075 0.003427 0.005560 15 Atom 0.002955 0.000824 0.003219 16 Atom 0.001330 0.001067 0.000522 17 Atom 0.002180 -0.000248 0.000096 18 Atom 0.001018 -0.000395 -0.000198 19 Atom -0.481689 0.493095 -1.154165 20 Atom -0.930065 0.894740 -2.040296 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0014 -0.749 -0.267 -0.250 -0.2174 -0.1735 0.9605 1 H(1) Bbb -0.0012 -0.649 -0.232 -0.217 0.3653 0.8981 0.2449 Bcc 0.0026 1.398 0.499 0.466 0.9052 -0.4041 0.1319 Baa -0.0016 -0.210 -0.075 -0.070 -0.2032 -0.1137 0.9725 2 C(13) Bbb -0.0015 -0.197 -0.070 -0.066 0.2287 0.9603 0.1601 Bcc 0.0030 0.407 0.145 0.136 0.9521 -0.2549 0.1691 Baa -0.0010 -0.542 -0.193 -0.181 0.2288 0.9577 -0.1743 3 H(1) Bbb -0.0010 -0.514 -0.183 -0.171 -0.3244 0.2438 0.9140 Bcc 0.0020 1.056 0.377 0.352 0.9178 -0.1526 0.3665 Baa -0.0008 -0.412 -0.147 -0.137 0.1152 0.8940 0.4330 4 H(1) Bbb -0.0007 -0.381 -0.136 -0.127 -0.0897 -0.4248 0.9009 Bcc 0.0015 0.793 0.283 0.265 0.9893 -0.1426 0.0312 Baa -0.0029 -0.390 -0.139 -0.130 -0.0485 0.9523 -0.3014 5 C(13) Bbb -0.0026 -0.346 -0.123 -0.115 0.0330 0.3031 0.9524 Bcc 0.0055 0.736 0.263 0.245 0.9983 0.0363 -0.0461 Baa -0.0024 -1.270 -0.453 -0.423 -0.0308 0.9993 -0.0232 6 H(1) Bbb -0.0022 -1.160 -0.414 -0.387 0.2137 0.0293 0.9765 Bcc 0.0046 2.430 0.867 0.810 0.9764 0.0251 -0.2145 Baa -0.0165 -2.212 -0.789 -0.738 -0.2992 -0.0485 0.9529 7 C(13) Bbb -0.0059 -0.796 -0.284 -0.266 0.6631 0.7075 0.2443 Bcc 0.0224 3.008 1.073 1.003 -0.6861 0.7050 -0.1795 Baa -0.0042 -2.251 -0.803 -0.751 0.1085 0.9921 -0.0631 8 H(1) Bbb -0.0039 -2.076 -0.741 -0.693 -0.6425 0.1184 0.7571 Bcc 0.0081 4.328 1.544 1.444 0.7586 -0.0416 0.6502 Baa -0.0111 -5.915 -2.111 -1.973 -0.3728 -0.3878 0.8430 9 H(1) Bbb -0.0073 -3.919 -1.398 -1.307 0.1148 0.8822 0.4566 Bcc 0.0184 9.834 3.509 3.280 0.9208 -0.2670 0.2844 Baa -0.0117 -1.567 -0.559 -0.523 0.0728 -0.4136 0.9075 10 C(13) Bbb -0.0064 -0.859 -0.307 -0.287 -0.4822 0.7819 0.3950 Bcc 0.0181 2.427 0.866 0.809 0.8730 0.4664 0.1426 Baa -0.0109 -5.792 -2.067 -1.932 0.5774 -0.4733 0.6653 11 H(1) Bbb -0.0079 -4.226 -1.508 -1.410 -0.2667 0.6609 0.7015 Bcc 0.0188 10.017 3.574 3.341 0.7717 0.5825 -0.2554 Baa -0.0058 -0.776 -0.277 -0.259 0.8386 -0.5183 -0.1677 12 C(13) Bbb -0.0042 -0.564 -0.201 -0.188 -0.1280 -0.4866 0.8642 Bcc 0.0100 1.340 0.478 0.447 0.5295 0.7033 0.4744 Baa -0.0025 -1.354 -0.483 -0.452 0.7587 -0.4701 -0.4509 13 H(1) Bbb -0.0023 -1.211 -0.432 -0.404 0.1751 -0.5196 0.8363 Bcc 0.0048 2.566 0.916 0.856 0.6274 0.7135 0.3119 Baa -0.0045 -2.412 -0.861 -0.805 0.8748 0.0007 -0.4845 14 H(1) Bbb -0.0042 -2.255 -0.805 -0.752 -0.3066 0.7752 -0.5523 Bcc 0.0087 4.667 1.665 1.557 0.3752 0.6317 0.6784 Baa -0.0045 -2.413 -0.861 -0.805 0.7737 -0.0208 -0.6332 15 H(1) Bbb -0.0045 -2.388 -0.852 -0.797 0.5889 -0.3450 0.7309 Bcc 0.0090 4.801 1.713 1.601 0.2337 0.9384 0.2547 Baa -0.0015 0.107 0.038 0.036 -0.0616 0.7149 -0.6965 16 O(17) Bbb -0.0013 0.095 0.034 0.032 -0.4644 0.5972 0.6540 Bcc 0.0028 -0.203 -0.072 -0.068 0.8835 0.3637 0.2952 Baa -0.0018 0.130 0.047 0.043 0.3492 -0.4430 0.8257 17 O(17) Bbb -0.0013 0.096 0.034 0.032 -0.4680 0.6810 0.5632 Bcc 0.0031 -0.226 -0.081 -0.075 0.8118 0.5831 -0.0304 Baa -0.0009 -0.460 -0.164 -0.154 0.4405 -0.5915 0.6753 18 H(1) Bbb -0.0009 -0.455 -0.162 -0.152 -0.2020 0.6676 0.7166 Bcc 0.0017 0.915 0.327 0.305 0.8747 0.4521 -0.1746 Baa -0.8712 63.037 22.493 21.027 -0.1690 0.6519 0.7393 19 O(17) Bbb -0.7827 56.638 20.210 18.892 0.9402 0.3317 -0.0776 Bcc 1.6539 -119.675 -42.703 -39.919 -0.2957 0.6820 -0.6689 Baa -1.5142 109.567 39.096 36.548 0.2331 0.7311 0.6412 20 O(17) Bbb -1.4680 106.223 37.903 35.432 0.9236 0.0398 -0.3812 Bcc 2.9822 -215.790 -76.999 -71.980 -0.3042 0.6811 -0.6660 --------------------------------------------------------------------------------- 1\1\GINC-NODE372\FOpt\UwB97XD\Aug-CC-pVTZ\C5H11O4(2)\ROOT\11-Aug-2017\ 0\\# opt freq int=ultrafine wb97xd/aug-cc-pvtz\\Titel\\0,2\H,-1.756093 6554,-2.6764754663,-0.1877721898\C,-2.2049803867,-1.6986288776,-0.3558 813127\H,-2.3515608809,-1.569503124,-1.4284889069\H,-3.1768513875,-1.6 702605598,0.1330548927\C,-1.2963794879,-0.6111701861,0.1893130668\H,-1 .2160283947,-0.6991230541,1.2762448855\C,0.0939041812,-0.6937483238,-0 .432920365\H,0.002800599,-0.6826379322,-1.5218023686\H,0.5017237687,-1 .6637908562,-0.1442779281\C,1.0900028281,0.3703918029,0.0105749306\H,0 .9378384324,0.6268684934,1.0581758754\C,1.128101107,1.6022283844,-0.86 35552508\H,0.1454170696,2.0661622613,-0.8815172891\H,1.4034488182,1.32 95314955,-1.8828167567\H,1.8503882109,2.324635031,-0.4870824672\O,-1.9 795056609,0.6114775047,-0.0964211994\O,-1.5123397689,1.6218093856,0.79 46803388\H,-2.2817602759,1.7420582212,1.3597569454\O,2.4466837674,-0.1 837407549,-0.063513491\O,2.6438141163,-1.124212445,0.8094655899\\Versi on=EM64L-G09RevD.01\State=2-A\HF=-497.8641717\S2=0.754638\S2-1=0.\S2A= 0.750014\RMSD=2.362e-09\RMSF=1.115e-05\Dipole=-1.2416003,0.1298262,0.1 70947\Quadrupole=-3.7958994,1.4268936,2.3690058,3.2556901,-4.2394167,2 .349914\PG=C01 [X(C5H11O4)]\\@ ROSE IS A RED TY COBB IS BLUE 'CAUSE PETE JUST HIT NO. 4592. Job cpu time: 2 days 7 hours 7 minutes 16.0 seconds. File lengths (MBytes): RWF= 472 Int= 0 D2E= 0 Chk= 39 Scr= 1 Normal termination of Gaussian 09 at Fri Aug 11 04:18:47 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: "24-hp-ss-r015.chk" ----- Titel ----- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. H,0,-1.7560936554,-2.6764754663,-0.1877721898 C,0,-2.2049803867,-1.6986288776,-0.3558813127 H,0,-2.3515608809,-1.569503124,-1.4284889069 H,0,-3.1768513875,-1.6702605598,0.1330548927 C,0,-1.2963794879,-0.6111701861,0.1893130668 H,0,-1.2160283947,-0.6991230541,1.2762448855 C,0,0.0939041812,-0.6937483238,-0.432920365 H,0,0.002800599,-0.6826379322,-1.5218023686 H,0,0.5017237687,-1.6637908562,-0.1442779281 C,0,1.0900028281,0.3703918029,0.0105749306 H,0,0.9378384324,0.6268684934,1.0581758754 C,0,1.128101107,1.6022283844,-0.8635552508 H,0,0.1454170696,2.0661622613,-0.8815172891 H,0,1.4034488182,1.3295314955,-1.8828167567 H,0,1.8503882109,2.324635031,-0.4870824672 O,0,-1.9795056609,0.6114775047,-0.0964211994 O,0,-1.5123397689,1.6218093856,0.7946803388 H,0,-2.2817602759,1.7420582212,1.3597569454 O,0,2.4466837674,-0.1837407549,-0.063513491 O,0,2.6438141163,-1.124212445,0.8094655899 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.089 calculate D2E/DX2 analytically ! ! R2 R(2,3) 1.0903 calculate D2E/DX2 analytically ! ! R3 R(2,4) 1.0883 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.5183 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.0934 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.5254 calculate D2E/DX2 analytically ! ! R7 R(5,16) 1.4294 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0927 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.0912 calculate D2E/DX2 analytically ! ! R10 R(7,10) 1.5236 calculate D2E/DX2 analytically ! ! R11 R(10,11) 1.0892 calculate D2E/DX2 analytically ! ! R12 R(10,12) 1.511 calculate D2E/DX2 analytically ! ! R13 R(10,19) 1.4674 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.0868 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.0904 calculate D2E/DX2 analytically ! ! R16 R(12,15) 1.0887 calculate D2E/DX2 analytically ! ! R17 R(16,17) 1.4259 calculate D2E/DX2 analytically ! ! R18 R(17,18) 0.9622 calculate D2E/DX2 analytically ! ! R19 R(19,20) 1.2982 calculate D2E/DX2 analytically ! ! A1 A(1,2,3) 108.2785 calculate D2E/DX2 analytically ! ! A2 A(1,2,4) 108.7931 calculate D2E/DX2 analytically ! ! A3 A(1,2,5) 109.9384 calculate D2E/DX2 analytically ! ! A4 A(3,2,4) 108.5931 calculate D2E/DX2 analytically ! ! A5 A(3,2,5) 110.4195 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 110.7572 calculate D2E/DX2 analytically ! ! A7 A(2,5,6) 110.078 calculate D2E/DX2 analytically ! ! A8 A(2,5,7) 111.1103 calculate D2E/DX2 analytically ! ! A9 A(2,5,16) 104.7648 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 109.5211 calculate D2E/DX2 analytically ! ! A11 A(6,5,16) 107.6157 calculate D2E/DX2 analytically ! ! A12 A(7,5,16) 113.5995 calculate D2E/DX2 analytically ! ! A13 A(5,7,8) 109.2648 calculate D2E/DX2 analytically ! ! A14 A(5,7,9) 106.3118 calculate D2E/DX2 analytically ! ! A15 A(5,7,10) 116.0608 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 107.6856 calculate D2E/DX2 analytically ! ! A17 A(8,7,10) 109.7225 calculate D2E/DX2 analytically ! ! A18 A(9,7,10) 107.4317 calculate D2E/DX2 analytically ! ! A19 A(7,10,11) 110.6766 calculate D2E/DX2 analytically ! ! A20 A(7,10,12) 114.6773 calculate D2E/DX2 analytically ! ! A21 A(7,10,19) 109.0272 calculate D2E/DX2 analytically ! ! A22 A(11,10,12) 111.5908 calculate D2E/DX2 analytically ! ! A23 A(11,10,19) 105.4649 calculate D2E/DX2 analytically ! ! A24 A(12,10,19) 104.7947 calculate D2E/DX2 analytically ! ! A25 A(10,12,13) 109.5588 calculate D2E/DX2 analytically ! ! A26 A(10,12,14) 110.0749 calculate D2E/DX2 analytically ! ! A27 A(10,12,15) 110.9554 calculate D2E/DX2 analytically ! ! A28 A(13,12,14) 108.6394 calculate D2E/DX2 analytically ! ! A29 A(13,12,15) 108.8035 calculate D2E/DX2 analytically ! ! A30 A(14,12,15) 108.7619 calculate D2E/DX2 analytically ! ! A31 A(5,16,17) 108.94 calculate D2E/DX2 analytically ! ! A32 A(16,17,18) 101.1621 calculate D2E/DX2 analytically ! ! A33 A(10,19,20) 112.3342 calculate D2E/DX2 analytically ! ! D1 D(1,2,5,6) -65.0077 calculate D2E/DX2 analytically ! ! D2 D(1,2,5,7) 56.4914 calculate D2E/DX2 analytically ! ! D3 D(1,2,5,16) 179.5534 calculate D2E/DX2 analytically ! ! D4 D(3,2,5,6) 175.5826 calculate D2E/DX2 analytically ! ! D5 D(3,2,5,7) -62.9183 calculate D2E/DX2 analytically ! ! D6 D(3,2,5,16) 60.1437 calculate D2E/DX2 analytically ! ! D7 D(4,2,5,6) 55.2552 calculate D2E/DX2 analytically ! ! D8 D(4,2,5,7) 176.7543 calculate D2E/DX2 analytically ! ! D9 D(4,2,5,16) -60.1836 calculate D2E/DX2 analytically ! ! D10 D(2,5,7,8) 53.8705 calculate D2E/DX2 analytically ! ! D11 D(2,5,7,9) -62.0799 calculate D2E/DX2 analytically ! ! D12 D(2,5,7,10) 178.5417 calculate D2E/DX2 analytically ! ! D13 D(6,5,7,8) 175.6947 calculate D2E/DX2 analytically ! ! D14 D(6,5,7,9) 59.7443 calculate D2E/DX2 analytically ! ! D15 D(6,5,7,10) -59.6341 calculate D2E/DX2 analytically ! ! D16 D(16,5,7,8) -63.9554 calculate D2E/DX2 analytically ! ! D17 D(16,5,7,9) -179.9058 calculate D2E/DX2 analytically ! ! D18 D(16,5,7,10) 60.7158 calculate D2E/DX2 analytically ! ! D19 D(2,5,16,17) 157.5391 calculate D2E/DX2 analytically ! ! D20 D(6,5,16,17) 40.3987 calculate D2E/DX2 analytically ! ! D21 D(7,5,16,17) -81.0214 calculate D2E/DX2 analytically ! ! D22 D(5,7,10,11) 35.1128 calculate D2E/DX2 analytically ! ! D23 D(5,7,10,12) -92.2056 calculate D2E/DX2 analytically ! ! D24 D(5,7,10,19) 150.6836 calculate D2E/DX2 analytically ! ! D25 D(8,7,10,11) 159.5487 calculate D2E/DX2 analytically ! ! D26 D(8,7,10,12) 32.2303 calculate D2E/DX2 analytically ! ! D27 D(8,7,10,19) -84.8805 calculate D2E/DX2 analytically ! ! D28 D(9,7,10,11) -83.6548 calculate D2E/DX2 analytically ! ! D29 D(9,7,10,12) 149.0269 calculate D2E/DX2 analytically ! ! D30 D(9,7,10,19) 31.9161 calculate D2E/DX2 analytically ! ! D31 D(7,10,12,13) 59.2671 calculate D2E/DX2 analytically ! ! D32 D(7,10,12,14) -60.1364 calculate D2E/DX2 analytically ! ! D33 D(7,10,12,15) 179.4225 calculate D2E/DX2 analytically ! ! D34 D(11,10,12,13) -67.5837 calculate D2E/DX2 analytically ! ! D35 D(11,10,12,14) 173.0128 calculate D2E/DX2 analytically ! ! D36 D(11,10,12,15) 52.5717 calculate D2E/DX2 analytically ! ! D37 D(19,10,12,13) 178.768 calculate D2E/DX2 analytically ! ! D38 D(19,10,12,14) 59.3645 calculate D2E/DX2 analytically ! ! D39 D(19,10,12,15) -61.0766 calculate D2E/DX2 analytically ! ! D40 D(7,10,19,20) -67.485 calculate D2E/DX2 analytically ! ! D41 D(11,10,19,20) 51.3926 calculate D2E/DX2 analytically ! ! D42 D(12,10,19,20) 169.2946 calculate D2E/DX2 analytically ! ! D43 D(5,16,17,18) -109.4396 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.756094 -2.676475 -0.187772 2 6 0 -2.204980 -1.698629 -0.355881 3 1 0 -2.351561 -1.569503 -1.428489 4 1 0 -3.176851 -1.670261 0.133055 5 6 0 -1.296379 -0.611170 0.189313 6 1 0 -1.216028 -0.699123 1.276245 7 6 0 0.093904 -0.693748 -0.432920 8 1 0 0.002801 -0.682638 -1.521802 9 1 0 0.501724 -1.663791 -0.144278 10 6 0 1.090003 0.370392 0.010575 11 1 0 0.937838 0.626868 1.058176 12 6 0 1.128101 1.602228 -0.863555 13 1 0 0.145417 2.066162 -0.881517 14 1 0 1.403449 1.329531 -1.882817 15 1 0 1.850388 2.324635 -0.487082 16 8 0 -1.979506 0.611478 -0.096421 17 8 0 -1.512340 1.621809 0.794680 18 1 0 -2.281760 1.742058 1.359757 19 8 0 2.446684 -0.183741 -0.063513 20 8 0 2.643814 -1.124212 0.809466 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089011 0.000000 3 H 1.766167 1.090251 0.000000 4 H 1.770297 1.088300 1.769089 0.000000 5 C 2.149190 1.518341 2.156176 2.158938 0.000000 6 H 2.518916 2.154269 3.059833 2.468769 1.093441 7 C 2.722829 2.510098 2.781798 3.460021 1.525412 8 H 2.974682 2.695535 2.517589 3.718083 2.149626 9 H 2.474906 2.715186 3.130387 3.689020 2.110087 10 C 4.174088 3.907947 4.204576 4.731311 2.586548 11 H 4.440916 4.157500 4.672012 4.802429 2.698035 12 C 5.204092 4.718350 4.742054 5.498639 3.447575 13 H 5.156514 4.469263 4.444338 5.101733 3.223905 14 H 5.376242 4.951974 4.765597 5.834521 3.917795 15 H 6.173119 5.714007 5.805767 6.451116 4.356445 16 O 3.296800 2.335541 2.582539 2.587011 1.429396 17 O 4.415867 3.581739 3.978850 3.747809 2.323641 18 H 4.711116 3.845470 4.329622 3.734957 2.806884 19 O 4.887996 4.900851 5.177514 5.820011 3.775863 20 O 4.771079 5.019840 5.491857 5.885223 4.021558 6 7 8 9 10 6 H 0.000000 7 C 2.153415 0.000000 8 H 3.052030 1.092743 0.000000 9 H 2.428815 1.091153 1.763281 0.000000 10 C 2.839641 1.523580 2.153848 2.123194 0.000000 11 H 2.538691 2.163243 3.040623 2.623588 1.089221 12 C 3.920447 2.554705 2.630628 3.402439 1.510952 13 H 3.762482 2.796605 2.825988 3.818773 2.136284 14 H 4.577857 2.812609 2.478099 3.577094 2.145490 15 H 4.653531 3.492679 3.678032 4.224210 2.155207 16 O 2.045674 2.473029 2.763328 3.366844 3.080820 17 O 2.388814 3.073895 3.601697 3.966518 2.992165 18 H 2.664981 3.845858 4.404742 4.648625 3.882080 19 O 3.933959 2.435599 2.889303 2.445392 1.467357 20 O 3.911134 2.868948 3.550317 2.406101 2.299217 11 12 13 14 15 11 H 0.000000 12 C 2.163464 0.000000 13 H 2.542028 1.086842 0.000000 14 H 3.059406 1.090447 1.768578 0.000000 15 H 2.470421 1.088716 1.768987 1.771457 0.000000 16 O 3.137551 3.350717 2.692170 3.892453 4.213741 17 O 2.657576 3.118021 2.399009 3.969413 3.666718 18 H 3.420587 4.073061 3.319570 4.925975 4.563427 19 O 2.047410 2.359748 3.320696 2.586155 2.612839 20 O 2.457335 3.539755 4.390888 3.848084 3.768967 16 17 18 19 20 16 O 0.000000 17 O 1.425860 0.000000 18 H 1.868161 0.962174 0.000000 19 O 4.497178 4.435130 5.300244 0.000000 20 O 5.020790 4.981412 5.725348 1.298245 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.757169 -2.677359 0.197238 2 6 0 2.205194 -1.697893 0.358057 3 1 0 2.355989 -1.562575 1.429316 4 1 0 3.174995 -1.670726 -0.135039 5 6 0 1.292631 -0.614904 -0.189412 6 1 0 1.207940 -0.709026 -1.275498 7 6 0 -0.094944 -0.696192 0.439007 8 1 0 0.000629 -0.678884 1.527425 9 1 0 -0.502411 -1.668461 0.157445 10 6 0 -1.094547 0.363908 -0.006275 11 1 0 -0.947109 0.614792 -1.055904 12 6 0 -1.130995 1.600526 0.861149 13 1 0 -0.148982 2.066087 0.872475 14 1 0 -1.401707 1.333072 1.883038 15 1 0 -1.855972 2.319698 0.483656 16 8 0 1.974990 0.610380 0.086702 17 8 0 1.502555 1.615009 -0.808061 18 1 0 2.269448 1.733315 -1.376970 19 8 0 -2.450031 -0.191923 0.076494 20 8 0 -2.649267 -1.137542 -0.790426 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2573052 1.0199912 0.8093885 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 498.7177201130 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 = 498.7057585709 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.88D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-ss-r015.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 = 0.7546 S= 0.5023 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) = -497.864171660 A.U. after 1 cycles NFock= 1 Conv=0.18D-08 -V/T= 2.0057 = 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 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 0.75207990D+02 **** Warning!!: The largest beta MO coefficient is 0.75740811D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 7.31D-14 1.59D-09 XBig12= 6.31D+01 1.12D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 7.31D-14 1.59D-09 XBig12= 7.94D+00 3.70D-01. 60 vectors produced by pass 2 Test12= 7.31D-14 1.59D-09 XBig12= 6.36D-01 1.09D-01. 60 vectors produced by pass 3 Test12= 7.31D-14 1.59D-09 XBig12= 1.36D-02 1.11D-02. 60 vectors produced by pass 4 Test12= 7.31D-14 1.59D-09 XBig12= 1.68D-04 1.14D-03. 60 vectors produced by pass 5 Test12= 7.31D-14 1.59D-09 XBig12= 1.46D-06 8.80D-05. 60 vectors produced by pass 6 Test12= 7.31D-14 1.59D-09 XBig12= 1.51D-08 1.02D-05. 43 vectors produced by pass 7 Test12= 7.31D-14 1.59D-09 XBig12= 1.64D-10 7.92D-07. 3 vectors produced by pass 8 Test12= 7.31D-14 1.59D-09 XBig12= 1.58D-12 7.36D-08. 3 vectors produced by pass 9 Test12= 7.31D-14 1.59D-09 XBig12= 1.54D-14 9.19D-09. 3 vectors produced by pass 10 Test12= 7.31D-14 1.59D-09 XBig12= 3.86D-15 4.01D-09. 2 vectors produced by pass 11 Test12= 7.31D-14 1.59D-09 XBig12= 2.26D-15 3.56D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 474 with 63 vectors. Isotropic polarizability for W= 0.000000 83.32 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 -- -19.36632 -19.32319 -19.32311 -19.31592 -10.35573 Alpha occ. eigenvalues -- -10.35183 -10.29505 -10.29026 -10.28005 -1.30222 Alpha occ. eigenvalues -- -1.24775 -1.03356 -0.98623 -0.89098 -0.84737 Alpha occ. eigenvalues -- -0.80040 -0.71442 -0.69393 -0.64647 -0.61609 Alpha occ. eigenvalues -- -0.60113 -0.59472 -0.57030 -0.54761 -0.52359 Alpha occ. eigenvalues -- -0.51834 -0.50256 -0.48985 -0.47719 -0.47406 Alpha occ. eigenvalues -- -0.44737 -0.43669 -0.43278 -0.40071 -0.36961 Alpha occ. eigenvalues -- -0.36155 -0.35612 Alpha virt. eigenvalues -- 0.02608 0.03304 0.03797 0.04497 0.05185 Alpha virt. eigenvalues -- 0.05480 0.05793 0.06418 0.07246 0.07718 Alpha virt. eigenvalues -- 0.07982 0.09167 0.10173 0.10521 0.11572 Alpha virt. eigenvalues -- 0.11861 0.11955 0.12532 0.13095 0.13374 Alpha virt. eigenvalues -- 0.13799 0.14097 0.14524 0.14982 0.15238 Alpha virt. eigenvalues -- 0.15714 0.15909 0.16393 0.16806 0.17619 Alpha virt. eigenvalues -- 0.18270 0.18648 0.19077 0.20413 0.21212 Alpha virt. eigenvalues -- 0.21456 0.21943 0.22402 0.23178 0.23343 Alpha virt. eigenvalues -- 0.23885 0.23987 0.24507 0.24988 0.25324 Alpha virt. eigenvalues -- 0.26324 0.26614 0.26893 0.27403 0.27906 Alpha virt. eigenvalues -- 0.28888 0.29137 0.29593 0.29784 0.30833 Alpha virt. eigenvalues -- 0.31231 0.31394 0.32081 0.32221 0.32903 Alpha virt. eigenvalues -- 0.33357 0.34105 0.34829 0.35253 0.35960 Alpha virt. eigenvalues -- 0.36156 0.36609 0.37439 0.38003 0.38330 Alpha virt. eigenvalues -- 0.38770 0.39194 0.39940 0.40185 0.40326 Alpha virt. eigenvalues -- 0.40691 0.41314 0.41766 0.42036 0.42625 Alpha virt. eigenvalues -- 0.43272 0.43536 0.43978 0.44144 0.44816 Alpha virt. eigenvalues -- 0.44966 0.45201 0.46010 0.46458 0.47287 Alpha virt. eigenvalues -- 0.47501 0.48062 0.48873 0.49348 0.50424 Alpha virt. eigenvalues -- 0.50848 0.51443 0.51863 0.52172 0.52824 Alpha virt. eigenvalues -- 0.53884 0.54255 0.54758 0.55038 0.56055 Alpha virt. eigenvalues -- 0.56549 0.56866 0.57857 0.58291 0.59095 Alpha virt. eigenvalues -- 0.59450 0.59730 0.60814 0.61262 0.61734 Alpha virt. eigenvalues -- 0.62183 0.62801 0.63556 0.64807 0.65302 Alpha virt. eigenvalues -- 0.65956 0.67079 0.68432 0.68623 0.69585 Alpha virt. eigenvalues -- 0.70623 0.71584 0.71771 0.72402 0.73670 Alpha virt. eigenvalues -- 0.74700 0.75265 0.75697 0.76146 0.77105 Alpha virt. eigenvalues -- 0.77220 0.77418 0.77945 0.78388 0.79848 Alpha virt. eigenvalues -- 0.80213 0.80888 0.81497 0.82174 0.82424 Alpha virt. eigenvalues -- 0.83395 0.83984 0.84241 0.85108 0.85698 Alpha virt. eigenvalues -- 0.86249 0.86883 0.87213 0.88481 0.88778 Alpha virt. eigenvalues -- 0.89138 0.89847 0.91124 0.91459 0.92162 Alpha virt. eigenvalues -- 0.92772 0.93873 0.93933 0.94153 0.94989 Alpha virt. eigenvalues -- 0.95897 0.96451 0.96854 0.97005 0.97713 Alpha virt. eigenvalues -- 0.98609 0.98867 0.99872 1.00471 1.01479 Alpha virt. eigenvalues -- 1.02002 1.02597 1.03286 1.03905 1.04449 Alpha virt. eigenvalues -- 1.04883 1.05630 1.06151 1.07122 1.08545 Alpha virt. eigenvalues -- 1.08994 1.09548 1.09672 1.10450 1.10880 Alpha virt. eigenvalues -- 1.11806 1.12720 1.12970 1.14470 1.14759 Alpha virt. eigenvalues -- 1.15386 1.16289 1.16540 1.17353 1.18049 Alpha virt. eigenvalues -- 1.18916 1.19035 1.21375 1.22126 1.22467 Alpha virt. eigenvalues -- 1.23222 1.23913 1.24430 1.25073 1.25851 Alpha virt. eigenvalues -- 1.26372 1.27829 1.28052 1.29259 1.30211 Alpha virt. eigenvalues -- 1.30813 1.32084 1.32496 1.33923 1.34764 Alpha virt. eigenvalues -- 1.35237 1.35624 1.36064 1.37197 1.38112 Alpha virt. eigenvalues -- 1.38447 1.39880 1.41024 1.42608 1.43168 Alpha virt. eigenvalues -- 1.44304 1.44930 1.45503 1.46317 1.47817 Alpha virt. eigenvalues -- 1.48148 1.48731 1.48980 1.50249 1.51060 Alpha virt. eigenvalues -- 1.52077 1.53005 1.53349 1.53958 1.54044 Alpha virt. eigenvalues -- 1.54795 1.55319 1.56246 1.57894 1.59196 Alpha virt. eigenvalues -- 1.59421 1.59982 1.60431 1.61214 1.61617 Alpha virt. eigenvalues -- 1.61906 1.62676 1.63317 1.64322 1.64742 Alpha virt. eigenvalues -- 1.65731 1.66747 1.67181 1.68081 1.68710 Alpha virt. eigenvalues -- 1.69630 1.70118 1.70855 1.71894 1.72863 Alpha virt. eigenvalues -- 1.72986 1.74138 1.74890 1.75418 1.75579 Alpha virt. eigenvalues -- 1.76286 1.78353 1.79020 1.80291 1.80708 Alpha virt. eigenvalues -- 1.81962 1.82894 1.83784 1.85127 1.85289 Alpha virt. eigenvalues -- 1.86554 1.86654 1.87466 1.89049 1.89887 Alpha virt. eigenvalues -- 1.90741 1.91850 1.92973 1.94126 1.94999 Alpha virt. eigenvalues -- 1.95243 1.95877 1.97972 1.98924 2.00126 Alpha virt. eigenvalues -- 2.01260 2.01539 2.02748 2.03575 2.04326 Alpha virt. eigenvalues -- 2.07810 2.08064 2.08409 2.09715 2.10503 Alpha virt. eigenvalues -- 2.11285 2.12526 2.13167 2.13501 2.14142 Alpha virt. eigenvalues -- 2.14903 2.16221 2.16848 2.18422 2.19189 Alpha virt. eigenvalues -- 2.20324 2.21245 2.22293 2.24650 2.25404 Alpha virt. eigenvalues -- 2.26498 2.27429 2.28368 2.29051 2.30540 Alpha virt. eigenvalues -- 2.31533 2.32276 2.33554 2.34443 2.36510 Alpha virt. eigenvalues -- 2.36818 2.38516 2.39855 2.40946 2.41935 Alpha virt. eigenvalues -- 2.42793 2.45860 2.46208 2.47094 2.50478 Alpha virt. eigenvalues -- 2.51456 2.53048 2.54576 2.55443 2.56551 Alpha virt. eigenvalues -- 2.57185 2.57832 2.59930 2.62951 2.64593 Alpha virt. eigenvalues -- 2.67418 2.67809 2.69494 2.70419 2.74160 Alpha virt. eigenvalues -- 2.75698 2.77880 2.78726 2.79424 2.83526 Alpha virt. eigenvalues -- 2.83911 2.88106 2.88890 2.89878 2.91514 Alpha virt. eigenvalues -- 2.93910 2.94574 2.95424 2.98527 2.99801 Alpha virt. eigenvalues -- 3.00371 3.01826 3.05336 3.06154 3.11233 Alpha virt. eigenvalues -- 3.13871 3.14820 3.18101 3.19953 3.20936 Alpha virt. eigenvalues -- 3.22650 3.23112 3.23893 3.26471 3.28309 Alpha virt. eigenvalues -- 3.29227 3.30800 3.31288 3.32565 3.35536 Alpha virt. eigenvalues -- 3.36625 3.37957 3.40901 3.41407 3.42896 Alpha virt. eigenvalues -- 3.44326 3.45796 3.45886 3.48467 3.48877 Alpha virt. eigenvalues -- 3.49435 3.52312 3.53185 3.53932 3.54766 Alpha virt. eigenvalues -- 3.54863 3.57756 3.58542 3.59802 3.60790 Alpha virt. eigenvalues -- 3.61445 3.63884 3.65651 3.66245 3.66594 Alpha virt. eigenvalues -- 3.67697 3.69512 3.71323 3.72450 3.74125 Alpha virt. eigenvalues -- 3.74756 3.76031 3.77066 3.78402 3.80654 Alpha virt. eigenvalues -- 3.81992 3.83021 3.84938 3.86152 3.87822 Alpha virt. eigenvalues -- 3.88775 3.90351 3.91572 3.93187 3.94638 Alpha virt. eigenvalues -- 3.95742 3.97023 3.99803 4.00386 4.00925 Alpha virt. eigenvalues -- 4.03707 4.04094 4.04732 4.05816 4.06392 Alpha virt. eigenvalues -- 4.07834 4.08218 4.09341 4.10008 4.12381 Alpha virt. eigenvalues -- 4.13987 4.14882 4.15929 4.17579 4.19593 Alpha virt. eigenvalues -- 4.21121 4.21385 4.23455 4.24731 4.27153 Alpha virt. eigenvalues -- 4.28775 4.30065 4.31214 4.32040 4.34992 Alpha virt. eigenvalues -- 4.35429 4.38182 4.38940 4.39458 4.43817 Alpha virt. eigenvalues -- 4.44059 4.47464 4.48461 4.49700 4.50382 Alpha virt. eigenvalues -- 4.51332 4.53450 4.57014 4.57667 4.59161 Alpha virt. eigenvalues -- 4.60281 4.60392 4.63018 4.64807 4.65981 Alpha virt. eigenvalues -- 4.66236 4.67695 4.69741 4.69974 4.73301 Alpha virt. eigenvalues -- 4.74232 4.74710 4.77504 4.79247 4.80412 Alpha virt. eigenvalues -- 4.81412 4.82979 4.84149 4.86063 4.88267 Alpha virt. eigenvalues -- 4.88730 4.89887 4.95199 4.95967 4.97270 Alpha virt. eigenvalues -- 4.97997 5.01813 5.02434 5.03182 5.06184 Alpha virt. eigenvalues -- 5.07595 5.08795 5.10513 5.10999 5.11386 Alpha virt. eigenvalues -- 5.13167 5.14791 5.17014 5.19872 5.20842 Alpha virt. eigenvalues -- 5.22413 5.23944 5.24237 5.26987 5.27156 Alpha virt. eigenvalues -- 5.29014 5.30878 5.31842 5.35246 5.37171 Alpha virt. eigenvalues -- 5.38449 5.40651 5.42226 5.43799 5.47134 Alpha virt. eigenvalues -- 5.50247 5.54031 5.54601 5.57980 5.60849 Alpha virt. eigenvalues -- 5.63707 5.64518 5.67926 5.71659 5.72576 Alpha virt. eigenvalues -- 5.79883 5.83294 5.86282 5.86994 5.89464 Alpha virt. eigenvalues -- 5.92163 5.93313 5.94355 5.96633 5.97721 Alpha virt. eigenvalues -- 6.00971 6.03462 6.04591 6.09704 6.10050 Alpha virt. eigenvalues -- 6.20151 6.21300 6.24620 6.25058 6.28071 Alpha virt. eigenvalues -- 6.31887 6.34671 6.35767 6.39378 6.42984 Alpha virt. eigenvalues -- 6.46626 6.49714 6.51371 6.52558 6.54321 Alpha virt. eigenvalues -- 6.57295 6.58796 6.59419 6.62332 6.64559 Alpha virt. eigenvalues -- 6.66930 6.69041 6.70746 6.71550 6.78709 Alpha virt. eigenvalues -- 6.79294 6.80665 6.81001 6.87710 6.90915 Alpha virt. eigenvalues -- 6.94266 6.96501 6.99651 7.00646 7.02756 Alpha virt. eigenvalues -- 7.04482 7.10774 7.13806 7.17628 7.18472 Alpha virt. eigenvalues -- 7.20702 7.25885 7.26966 7.29837 7.32237 Alpha virt. eigenvalues -- 7.38297 7.47241 7.49940 7.64502 7.71930 Alpha virt. eigenvalues -- 7.82390 7.83268 7.98547 8.24945 8.33512 Alpha virt. eigenvalues -- 8.36926 13.52761 15.10055 15.12886 15.74023 Alpha virt. eigenvalues -- 17.49966 17.69263 17.96631 18.50111 18.99422 Beta occ. eigenvalues -- -19.35725 -19.32318 -19.32310 -19.29931 -10.35573 Beta occ. eigenvalues -- -10.35219 -10.29481 -10.29025 -10.28005 -1.27366 Beta occ. eigenvalues -- -1.24774 -1.03346 -0.96148 -0.88413 -0.83665 Beta occ. eigenvalues -- -0.79940 -0.71124 -0.68962 -0.64488 -0.60748 Beta occ. eigenvalues -- -0.58699 -0.58046 -0.56039 -0.52833 -0.51650 Beta occ. eigenvalues -- -0.50925 -0.48995 -0.48900 -0.47451 -0.46978 Beta occ. eigenvalues -- -0.44403 -0.43417 -0.41966 -0.39992 -0.36722 Beta occ. eigenvalues -- -0.34252 Beta virt. eigenvalues -- -0.02703 0.02614 0.03331 0.03792 0.04542 Beta virt. eigenvalues -- 0.05201 0.05506 0.05865 0.06417 0.07355 Beta virt. eigenvalues -- 0.07802 0.07993 0.09202 0.10189 0.10523 Beta virt. eigenvalues -- 0.11585 0.11890 0.11962 0.12629 0.13137 Beta virt. eigenvalues -- 0.13422 0.13837 0.14113 0.14621 0.15035 Beta virt. eigenvalues -- 0.15313 0.15794 0.16002 0.16470 0.16884 Beta virt. eigenvalues -- 0.17708 0.18279 0.18743 0.19118 0.20562 Beta virt. eigenvalues -- 0.21329 0.21566 0.22163 0.22480 0.23212 Beta virt. eigenvalues -- 0.23505 0.23920 0.24479 0.24571 0.25064 Beta virt. eigenvalues -- 0.25581 0.26356 0.26781 0.26997 0.27538 Beta virt. eigenvalues -- 0.28007 0.28941 0.29404 0.29772 0.29914 Beta virt. eigenvalues -- 0.30913 0.31303 0.31524 0.32100 0.32225 Beta virt. eigenvalues -- 0.32921 0.33434 0.34108 0.34856 0.35266 Beta virt. eigenvalues -- 0.35981 0.36176 0.36623 0.37546 0.38008 Beta virt. eigenvalues -- 0.38357 0.38811 0.39229 0.39945 0.40210 Beta virt. eigenvalues -- 0.40338 0.40720 0.41342 0.41778 0.42046 Beta virt. eigenvalues -- 0.42663 0.43278 0.43563 0.44018 0.44267 Beta virt. eigenvalues -- 0.44832 0.45008 0.45253 0.46010 0.46503 Beta virt. eigenvalues -- 0.47333 0.47507 0.48109 0.48895 0.49356 Beta virt. eigenvalues -- 0.50461 0.50856 0.51477 0.51933 0.52190 Beta virt. eigenvalues -- 0.52861 0.53892 0.54265 0.54760 0.55054 Beta virt. eigenvalues -- 0.56102 0.56573 0.56924 0.57895 0.58327 Beta virt. eigenvalues -- 0.59118 0.59461 0.59741 0.60824 0.61291 Beta virt. eigenvalues -- 0.61793 0.62273 0.62839 0.63589 0.64883 Beta virt. eigenvalues -- 0.65558 0.66055 0.67160 0.68478 0.68641 Beta virt. eigenvalues -- 0.69630 0.70631 0.71647 0.71852 0.72488 Beta virt. eigenvalues -- 0.73862 0.74745 0.75286 0.75733 0.76181 Beta virt. eigenvalues -- 0.77154 0.77265 0.77477 0.77983 0.78687 Beta virt. eigenvalues -- 0.79930 0.80276 0.80921 0.81594 0.82317 Beta virt. eigenvalues -- 0.82480 0.83458 0.84030 0.84307 0.85205 Beta virt. eigenvalues -- 0.85733 0.86427 0.86992 0.87326 0.88616 Beta virt. eigenvalues -- 0.88868 0.89209 0.89917 0.91264 0.91549 Beta virt. eigenvalues -- 0.92220 0.92831 0.93916 0.94033 0.94203 Beta virt. eigenvalues -- 0.95038 0.95926 0.96487 0.96888 0.97070 Beta virt. eigenvalues -- 0.97850 0.98687 0.98935 0.99911 1.00637 Beta virt. eigenvalues -- 1.01537 1.02126 1.02662 1.03384 1.03969 Beta virt. eigenvalues -- 1.04547 1.04954 1.05667 1.06359 1.07179 Beta virt. eigenvalues -- 1.08580 1.09055 1.09604 1.09708 1.10473 Beta virt. eigenvalues -- 1.10957 1.11914 1.12816 1.12969 1.14529 Beta virt. eigenvalues -- 1.14836 1.15481 1.16318 1.16560 1.17382 Beta virt. eigenvalues -- 1.18177 1.18992 1.19074 1.21441 1.22161 Beta virt. eigenvalues -- 1.22583 1.23254 1.23949 1.24459 1.25126 Beta virt. eigenvalues -- 1.25881 1.26392 1.27892 1.28138 1.29386 Beta virt. eigenvalues -- 1.30368 1.30839 1.32126 1.32536 1.33966 Beta virt. eigenvalues -- 1.34806 1.35399 1.35755 1.36213 1.37279 Beta virt. eigenvalues -- 1.38186 1.38486 1.39957 1.41094 1.42685 Beta virt. eigenvalues -- 1.43315 1.44360 1.45000 1.45535 1.46430 Beta virt. eigenvalues -- 1.47853 1.48290 1.48806 1.49081 1.50330 Beta virt. eigenvalues -- 1.51164 1.52202 1.53066 1.53467 1.54015 Beta virt. eigenvalues -- 1.54102 1.54887 1.55385 1.56363 1.57943 Beta virt. eigenvalues -- 1.59265 1.59481 1.60003 1.60470 1.61252 Beta virt. eigenvalues -- 1.61664 1.61965 1.62718 1.63358 1.64376 Beta virt. eigenvalues -- 1.64849 1.65776 1.66783 1.67233 1.68153 Beta virt. eigenvalues -- 1.68737 1.69687 1.70202 1.70970 1.71966 Beta virt. eigenvalues -- 1.72893 1.73067 1.74200 1.74941 1.75515 Beta virt. eigenvalues -- 1.75626 1.76341 1.78392 1.79056 1.80417 Beta virt. eigenvalues -- 1.80786 1.81988 1.82976 1.83828 1.85164 Beta virt. eigenvalues -- 1.85329 1.86611 1.86714 1.87561 1.89174 Beta virt. eigenvalues -- 1.90033 1.90789 1.91916 1.93103 1.94242 Beta virt. eigenvalues -- 1.95207 1.95403 1.96092 1.98368 1.99006 Beta virt. eigenvalues -- 2.00263 2.01331 2.01705 2.03031 2.03871 Beta virt. eigenvalues -- 2.04745 2.07907 2.08142 2.08575 2.10131 Beta virt. eigenvalues -- 2.10710 2.11484 2.12826 2.13376 2.13729 Beta virt. eigenvalues -- 2.14319 2.15471 2.16570 2.17262 2.18674 Beta virt. eigenvalues -- 2.19302 2.20942 2.21686 2.22474 2.25010 Beta virt. eigenvalues -- 2.25765 2.27127 2.27910 2.28614 2.29380 Beta virt. eigenvalues -- 2.30939 2.31813 2.32553 2.33852 2.34576 Beta virt. eigenvalues -- 2.36718 2.37042 2.38650 2.40296 2.41099 Beta virt. eigenvalues -- 2.42148 2.43043 2.46075 2.46360 2.47181 Beta virt. eigenvalues -- 2.50699 2.51708 2.53193 2.54919 2.55684 Beta virt. eigenvalues -- 2.56925 2.57369 2.58120 2.60034 2.63479 Beta virt. eigenvalues -- 2.64745 2.67632 2.68031 2.69733 2.70562 Beta virt. eigenvalues -- 2.74558 2.75828 2.78217 2.78898 2.79639 Beta virt. eigenvalues -- 2.83929 2.84127 2.88308 2.89046 2.89991 Beta virt. eigenvalues -- 2.91636 2.94134 2.94867 2.95746 2.98688 Beta virt. eigenvalues -- 2.99927 3.00501 3.02351 3.05540 3.06478 Beta virt. eigenvalues -- 3.11607 3.13973 3.14945 3.18203 3.20026 Beta virt. eigenvalues -- 3.21091 3.22661 3.23167 3.24539 3.26933 Beta virt. eigenvalues -- 3.28513 3.29672 3.30954 3.31527 3.32736 Beta virt. eigenvalues -- 3.35787 3.36742 3.38081 3.40987 3.41895 Beta virt. eigenvalues -- 3.42963 3.44416 3.45827 3.46006 3.48540 Beta virt. eigenvalues -- 3.48912 3.49529 3.52347 3.53333 3.53963 Beta virt. eigenvalues -- 3.54796 3.54998 3.57818 3.58605 3.59860 Beta virt. eigenvalues -- 3.60893 3.61484 3.63897 3.65724 3.66316 Beta virt. eigenvalues -- 3.66645 3.67739 3.69571 3.71388 3.72484 Beta virt. eigenvalues -- 3.74148 3.74808 3.76057 3.77110 3.78450 Beta virt. eigenvalues -- 3.80720 3.82023 3.83048 3.84963 3.86194 Beta virt. eigenvalues -- 3.87892 3.88867 3.90450 3.91655 3.93236 Beta virt. eigenvalues -- 3.94694 3.95838 3.97068 3.99841 4.00492 Beta virt. eigenvalues -- 4.00965 4.03864 4.04221 4.04766 4.05878 Beta virt. eigenvalues -- 4.06626 4.07944 4.08281 4.09418 4.10081 Beta virt. eigenvalues -- 4.12410 4.14025 4.14985 4.16113 4.17632 Beta virt. eigenvalues -- 4.19669 4.21186 4.21552 4.23572 4.24839 Beta virt. eigenvalues -- 4.27390 4.28896 4.30164 4.31367 4.32347 Beta virt. eigenvalues -- 4.35182 4.35752 4.38290 4.39306 4.40470 Beta virt. eigenvalues -- 4.43929 4.44410 4.47691 4.48829 4.50078 Beta virt. eigenvalues -- 4.50852 4.51383 4.53636 4.57309 4.57715 Beta virt. eigenvalues -- 4.59602 4.60405 4.60626 4.63246 4.64904 Beta virt. eigenvalues -- 4.66238 4.66513 4.67838 4.69942 4.70261 Beta virt. eigenvalues -- 4.73629 4.74531 4.75314 4.77562 4.79583 Beta virt. eigenvalues -- 4.80482 4.81480 4.83216 4.84354 4.86293 Beta virt. eigenvalues -- 4.88711 4.89113 4.89965 4.95257 4.96039 Beta virt. eigenvalues -- 4.97347 4.98191 5.01891 5.02478 5.03315 Beta virt. eigenvalues -- 5.06237 5.07688 5.08837 5.10546 5.11066 Beta virt. eigenvalues -- 5.11441 5.13205 5.14850 5.17094 5.19910 Beta virt. eigenvalues -- 5.20870 5.22453 5.23976 5.24314 5.27057 Beta virt. eigenvalues -- 5.27176 5.29048 5.30955 5.31867 5.35312 Beta virt. eigenvalues -- 5.37225 5.38525 5.40718 5.42242 5.43829 Beta virt. eigenvalues -- 5.47161 5.50390 5.54103 5.54641 5.58036 Beta virt. eigenvalues -- 5.60923 5.63742 5.64609 5.67992 5.71849 Beta virt. eigenvalues -- 5.72678 5.80149 5.83585 5.86512 5.87211 Beta virt. eigenvalues -- 5.89751 5.92618 5.94154 5.94618 5.97016 Beta virt. eigenvalues -- 5.99185 6.01147 6.03814 6.05151 6.09832 Beta virt. eigenvalues -- 6.10674 6.20407 6.23899 6.26276 6.26940 Beta virt. eigenvalues -- 6.29624 6.33788 6.34856 6.36873 6.39546 Beta virt. eigenvalues -- 6.43235 6.47134 6.50557 6.52163 6.53602 Beta virt. eigenvalues -- 6.55742 6.57594 6.59155 6.59827 6.64119 Beta virt. eigenvalues -- 6.66043 6.67506 6.69736 6.71041 6.73171 Beta virt. eigenvalues -- 6.79171 6.80488 6.84654 6.85815 6.88130 Beta virt. eigenvalues -- 6.91645 6.94907 6.99630 7.00825 7.02632 Beta virt. eigenvalues -- 7.03392 7.04674 7.10827 7.13875 7.18811 Beta virt. eigenvalues -- 7.21139 7.22573 7.26289 7.27554 7.32285 Beta virt. eigenvalues -- 7.32799 7.39593 7.49886 7.50440 7.64529 Beta virt. eigenvalues -- 7.71939 7.82576 7.84107 7.99754 8.24997 Beta virt. eigenvalues -- 8.34165 8.37260 13.55618 15.10383 15.14021 Beta virt. eigenvalues -- 15.74024 17.49962 17.69268 17.96635 18.50101 Beta virt. eigenvalues -- 18.99441 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.341411 0.403211 0.003336 -0.005939 0.001918 0.004883 2 C 0.403211 6.236359 0.414372 0.423614 -0.288711 -0.147197 3 H 0.003336 0.414372 0.389653 -0.003415 -0.015287 -0.014197 4 H -0.005939 0.423614 -0.003415 0.392722 -0.040278 -0.023645 5 C 0.001918 -0.288711 -0.015287 -0.040278 5.683372 0.391593 6 H 0.004883 -0.147197 -0.014197 -0.023645 0.391593 0.542733 7 C 0.006456 0.119094 -0.014107 -0.009505 -0.265554 -0.029877 8 H -0.000423 -0.055146 -0.034841 -0.007386 -0.102267 0.030450 9 H -0.017518 0.035367 0.008114 0.007318 0.006677 -0.037461 10 C 0.003373 -0.043778 0.001120 0.004698 0.092333 0.025154 11 H 0.000994 0.006328 -0.000032 -0.000183 0.002651 -0.005830 12 C -0.001999 0.003363 0.002838 0.001037 -0.026287 -0.006899 13 H -0.000628 -0.001352 -0.000206 0.000232 -0.003621 0.001023 14 H 0.000095 0.000523 0.000238 0.000253 0.006231 -0.000317 15 H 0.000115 0.000879 -0.000043 0.000044 -0.011512 -0.000950 16 O -0.010934 0.062546 0.021215 0.015649 -0.117448 -0.116172 17 O -0.001894 -0.001220 0.000873 0.004723 -0.081332 0.000637 18 H 0.000898 0.002621 -0.001399 0.000226 0.003518 0.008522 19 O -0.000728 -0.001208 -0.000378 -0.000197 -0.002529 0.001665 20 O 0.000658 0.010428 0.000649 0.000366 -0.010439 -0.004548 7 8 9 10 11 12 1 H 0.006456 -0.000423 -0.017518 0.003373 0.000994 -0.001999 2 C 0.119094 -0.055146 0.035367 -0.043778 0.006328 0.003363 3 H -0.014107 -0.034841 0.008114 0.001120 -0.000032 0.002838 4 H -0.009505 -0.007386 0.007318 0.004698 -0.000183 0.001037 5 C -0.265554 -0.102267 0.006677 0.092333 0.002651 -0.026287 6 H -0.029877 0.030450 -0.037461 0.025154 -0.005830 -0.006899 7 C 6.250593 0.352103 0.398346 -0.315337 0.025319 0.064530 8 H 0.352103 0.642422 -0.056269 -0.065212 0.004019 -0.055356 9 H 0.398346 -0.056269 0.573304 -0.125418 -0.018299 0.023463 10 C -0.315337 -0.065212 -0.125418 6.119958 0.218201 -0.186404 11 H 0.025319 0.004019 -0.018299 0.218201 0.555171 -0.072235 12 C 0.064530 -0.055356 0.023463 -0.186404 -0.072235 6.089068 13 H -0.009676 0.009586 0.006775 -0.010020 0.008173 0.334010 14 H -0.025363 -0.034480 -0.001722 -0.024162 -0.015456 0.434204 15 H 0.005863 -0.001157 -0.003977 -0.008878 -0.032867 0.418213 16 O 0.077612 0.008117 -0.006877 0.004434 0.009037 -0.008106 17 O 0.021163 -0.009107 0.010564 -0.039369 -0.001071 0.008018 18 H -0.002232 0.001907 -0.000790 0.004595 0.003344 -0.003289 19 O 0.043423 0.029437 0.039060 -0.205709 -0.060987 0.026426 20 O 0.077173 -0.008742 -0.056262 -0.099890 0.040891 -0.008706 13 14 15 16 17 18 1 H -0.000628 0.000095 0.000115 -0.010934 -0.001894 0.000898 2 C -0.001352 0.000523 0.000879 0.062546 -0.001220 0.002621 3 H -0.000206 0.000238 -0.000043 0.021215 0.000873 -0.001399 4 H 0.000232 0.000253 0.000044 0.015649 0.004723 0.000226 5 C -0.003621 0.006231 -0.011512 -0.117448 -0.081332 0.003518 6 H 0.001023 -0.000317 -0.000950 -0.116172 0.000637 0.008522 7 C -0.009676 -0.025363 0.005863 0.077612 0.021163 -0.002232 8 H 0.009586 -0.034480 -0.001157 0.008117 -0.009107 0.001907 9 H 0.006775 -0.001722 -0.003977 -0.006877 0.010564 -0.000790 10 C -0.010020 -0.024162 -0.008878 0.004434 -0.039369 0.004595 11 H 0.008173 -0.015456 -0.032867 0.009037 -0.001071 0.003344 12 C 0.334010 0.434204 0.418213 -0.008106 0.008018 -0.003289 13 H 0.352116 -0.014807 -0.031309 -0.000285 -0.012104 -0.000476 14 H -0.014807 0.413453 0.020335 0.001099 -0.001831 -0.000138 15 H -0.031309 0.020335 0.420419 0.002609 -0.005934 0.000489 16 O -0.000285 0.001099 0.002609 8.729989 -0.183960 -0.001396 17 O -0.012104 -0.001831 -0.005934 -0.183960 8.451514 0.091088 18 H -0.000476 -0.000138 0.000489 -0.001396 0.091088 0.776603 19 O -0.002644 0.017320 0.022051 0.001488 0.001633 -0.000296 20 O -0.001645 -0.003829 -0.002800 -0.001037 0.001276 0.000001 19 20 1 H -0.000728 0.000658 2 C -0.001208 0.010428 3 H -0.000378 0.000649 4 H -0.000197 0.000366 5 C -0.002529 -0.010439 6 H 0.001665 -0.004548 7 C 0.043423 0.077173 8 H 0.029437 -0.008742 9 H 0.039060 -0.056262 10 C -0.205709 -0.099890 11 H -0.060987 0.040891 12 C 0.026426 -0.008706 13 H -0.002644 -0.001645 14 H 0.017320 -0.003829 15 H 0.022051 -0.002800 16 O 0.001488 -0.001037 17 O 0.001633 0.001276 18 H -0.000296 0.000001 19 O 8.650596 -0.285672 20 O -0.285672 8.744322 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.000197 -0.000665 0.000429 -0.000276 0.002727 0.000386 2 C -0.000665 -0.001966 -0.000862 0.001349 0.006457 0.001363 3 H 0.000429 -0.000862 0.001015 -0.000640 0.002681 0.001117 4 H -0.000276 0.001349 -0.000640 0.001078 -0.004508 -0.001622 5 C 0.002727 0.006457 0.002681 -0.004508 -0.016405 0.003093 6 H 0.000386 0.001363 0.001117 -0.001622 0.003093 0.010445 7 C -0.001490 -0.002660 -0.000730 0.002735 0.016504 0.001595 8 H -0.000944 -0.001208 -0.001002 0.000769 0.003687 -0.002186 9 H -0.000453 -0.001778 -0.000986 0.000494 -0.004941 -0.006461 10 C 0.000195 0.001489 -0.000326 -0.000106 -0.014316 -0.003893 11 H 0.000103 -0.000140 -0.000005 -0.000137 -0.000262 -0.000401 12 C 0.000231 0.000235 0.000060 0.000062 0.002745 -0.000078 13 H -0.000082 -0.000171 0.000009 0.000021 -0.000303 -0.000442 14 H 0.000081 0.000096 0.000020 -0.000022 0.000332 0.000119 15 H 0.000047 0.000108 -0.000020 0.000012 0.000275 0.000213 16 O -0.000408 -0.000532 -0.000697 0.000940 -0.001340 -0.002227 17 O 0.000022 0.000071 -0.000122 0.000129 -0.000490 -0.001305 18 H -0.000032 -0.000145 -0.000002 0.000074 0.000591 0.000091 19 O -0.000294 -0.000476 -0.000055 0.000078 -0.000562 -0.000909 20 O 0.000146 -0.000189 0.000015 -0.000026 0.004075 0.001116 7 8 9 10 11 12 1 H -0.001490 -0.000944 -0.000453 0.000195 0.000103 0.000231 2 C -0.002660 -0.001208 -0.001778 0.001489 -0.000140 0.000235 3 H -0.000730 -0.001002 -0.000986 -0.000326 -0.000005 0.000060 4 H 0.002735 0.000769 0.000494 -0.000106 -0.000137 0.000062 5 C 0.016504 0.003687 -0.004941 -0.014316 -0.000262 0.002745 6 H 0.001595 -0.002186 -0.006461 -0.003893 -0.000401 -0.000078 7 C 0.025786 -0.008656 -0.020556 0.005716 -0.005365 0.002069 8 H -0.008656 0.000749 0.004388 0.005584 0.000986 -0.003326 9 H -0.020556 0.004388 0.021280 0.007571 0.002621 -0.002425 10 C 0.005716 0.005584 0.007571 0.002790 0.011314 -0.013451 11 H -0.005365 0.000986 0.002621 0.011314 0.008995 -0.007096 12 C 0.002069 -0.003326 -0.002425 -0.013451 -0.007096 0.015896 13 H -0.001867 -0.000304 0.001189 0.006626 0.000072 -0.006828 14 H 0.001240 0.000075 -0.000575 -0.002735 0.000364 0.001978 15 H 0.000869 -0.000176 -0.001397 -0.014550 -0.001401 0.009309 16 O -0.000356 0.000986 0.001376 0.000849 0.000443 -0.000519 17 O -0.000840 0.000126 0.000565 0.001641 -0.000889 -0.000083 18 H -0.000306 -0.000093 -0.000004 0.000226 0.000032 -0.000084 19 O -0.003694 0.003117 0.012440 -0.029492 -0.007233 0.009808 20 O 0.006505 -0.002574 -0.018819 0.021550 0.000457 -0.002841 13 14 15 16 17 18 1 H -0.000082 0.000081 0.000047 -0.000408 0.000022 -0.000032 2 C -0.000171 0.000096 0.000108 -0.000532 0.000071 -0.000145 3 H 0.000009 0.000020 -0.000020 -0.000697 -0.000122 -0.000002 4 H 0.000021 -0.000022 0.000012 0.000940 0.000129 0.000074 5 C -0.000303 0.000332 0.000275 -0.001340 -0.000490 0.000591 6 H -0.000442 0.000119 0.000213 -0.002227 -0.001305 0.000091 7 C -0.001867 0.001240 0.000869 -0.000356 -0.000840 -0.000306 8 H -0.000304 0.000075 -0.000176 0.000986 0.000126 -0.000093 9 H 0.001189 -0.000575 -0.001397 0.001376 0.000565 -0.000004 10 C 0.006626 -0.002735 -0.014550 0.000849 0.001641 0.000226 11 H 0.000072 0.000364 -0.001401 0.000443 -0.000889 0.000032 12 C -0.006828 0.001978 0.009309 -0.000519 -0.000083 -0.000084 13 H 0.003321 0.001439 -0.004265 0.000228 0.000224 -0.000023 14 H 0.001439 -0.002901 -0.000546 -0.000196 0.000109 0.000012 15 H -0.004265 -0.000546 0.009233 0.000041 -0.000345 0.000011 16 O 0.000228 -0.000196 0.000041 0.001325 0.000109 -0.000057 17 O 0.000224 0.000109 -0.000345 0.000109 0.001359 -0.000059 18 H -0.000023 0.000012 0.000011 -0.000057 -0.000059 -0.000324 19 O -0.000267 -0.000882 0.004386 0.000254 0.000028 -0.000006 20 O 0.000160 0.000124 -0.000834 -0.000238 -0.000058 0.000007 19 20 1 H -0.000294 0.000146 2 C -0.000476 -0.000189 3 H -0.000055 0.000015 4 H 0.000078 -0.000026 5 C -0.000562 0.004075 6 H -0.000909 0.001116 7 C -0.003694 0.006505 8 H 0.003117 -0.002574 9 H 0.012440 -0.018819 10 C -0.029492 0.021550 11 H -0.007233 0.000457 12 C 0.009808 -0.002841 13 H -0.000267 0.000160 14 H -0.000882 0.000124 15 H 0.004386 -0.000834 16 O 0.000254 -0.000238 17 O 0.000028 -0.000058 18 H -0.000006 0.000007 19 O 0.474706 -0.164060 20 O -0.164060 0.855200 Mulliken charges and spin densities: 1 2 1 H 0.272712 -0.000081 2 C -1.180095 0.000375 3 H 0.241497 -0.000100 4 H 0.239666 0.000404 5 C 0.776974 0.000040 6 H 0.380435 0.000014 7 C -0.770024 0.016500 8 H 0.352343 -0.000001 9 H 0.215607 -0.006471 10 C 0.650310 -0.013321 11 H 0.332833 0.002457 12 C -1.035888 0.005662 13 H 0.376856 -0.001265 14 H 0.228354 -0.001868 15 H 0.208410 0.000971 16 O -0.487579 -0.000018 17 O -0.253668 0.000193 18 H 0.116204 -0.000090 19 O -0.272752 0.296887 20 O -0.392195 0.699713 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.426219 0.000598 5 C 1.157409 0.000054 7 C -0.202074 0.010028 10 C 0.983143 -0.010864 12 C -0.222268 0.003500 16 O -0.487579 -0.000018 17 O -0.137465 0.000103 19 O -0.272752 0.296887 20 O -0.392195 0.699713 APT charges: 1 1 H 0.006718 2 C 0.006507 3 H 0.006430 4 H -0.008928 5 C 0.485678 6 H -0.048209 7 C -0.052492 8 H -0.011017 9 H 0.017267 10 C 0.433042 11 H -0.026201 12 C -0.006330 13 H 0.045107 14 H 0.002272 15 H -0.001204 16 O -0.318636 17 O -0.322768 18 H 0.243219 19 O -0.314658 20 O -0.135797 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 2 C 0.010727 5 C 0.437468 7 C -0.046242 10 C 0.406841 12 C 0.039845 16 O -0.318636 17 O -0.079549 19 O -0.314658 20 O -0.135797 Electronic spatial extent (au): = 1459.5061 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.1535 Y= 0.3325 Z= -0.4494 Tot= 3.2026 Quadrupole moment (field-independent basis, Debye-Ang): XX= -60.5231 YY= -53.5143 ZZ= -52.1163 XY= -4.4346 XZ= -5.6383 YZ= -3.1440 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.1385 YY= 1.8703 ZZ= 3.2682 XY= -4.4346 XZ= -5.6383 YZ= -3.1440 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 33.3592 YYY= 4.4105 ZZZ= -7.7318 XYY= 5.6407 XXY= 15.9401 XXZ= -9.6279 XZZ= 6.2348 YZZ= 6.3842 YYZ= -4.7184 XYZ= -4.0715 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1139.7941 YYYY= -517.1761 ZZZZ= -176.4757 XXXY= 9.6555 XXXZ= -40.8551 YYYX= 26.9667 YYYZ= -10.9547 ZZZX= -10.6951 ZZZY= -12.2937 XXYY= -258.9222 XXZZ= -197.5050 YYZZ= -113.7677 XXYZ= -27.9494 YYXZ= -14.9916 ZZXY= 16.1438 N-N= 4.987057585709D+02 E-N=-2.164454590797D+03 KE= 4.950188781198D+02 Exact polarizability: 87.699 0.118 87.679 1.759 0.842 74.586 Approx polarizability: 84.566 2.337 91.333 2.376 1.210 86.570 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00001 0.05134 0.01832 0.01713 2 C(13) 0.00048 0.53674 0.19152 0.17904 3 H(1) 0.00000 -0.01165 -0.00416 -0.00389 4 H(1) 0.00014 0.60480 0.21581 0.20174 5 C(13) -0.00063 -0.70302 -0.25086 -0.23450 6 H(1) 0.00000 -0.02159 -0.00770 -0.00720 7 C(13) 0.00353 3.97022 1.41667 1.32432 8 H(1) -0.00025 -1.11453 -0.39769 -0.37177 9 H(1) -0.00053 -2.38901 -0.85246 -0.79689 10 C(13) -0.01029 -11.56513 -4.12673 -3.85771 11 H(1) 0.00390 17.45091 6.22692 5.82100 12 C(13) -0.00016 -0.17865 -0.06375 -0.05959 13 H(1) -0.00044 -1.96337 -0.70058 -0.65491 14 H(1) -0.00015 -0.67189 -0.23975 -0.22412 15 H(1) -0.00008 -0.37332 -0.13321 -0.12453 16 O(17) 0.00006 -0.03471 -0.01239 -0.01158 17 O(17) 0.00021 -0.12553 -0.04479 -0.04187 18 H(1) 0.00000 -0.01222 -0.00436 -0.00407 19 O(17) 0.03995 -24.21707 -8.64125 -8.07795 20 O(17) 0.03960 -24.00611 -8.56598 -8.00758 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.001918 -0.000596 -0.001323 2 Atom 0.002607 -0.001175 -0.001433 3 Atom 0.001512 -0.000943 -0.000569 4 Atom 0.001439 -0.000716 -0.000723 5 Atom 0.005455 -0.002867 -0.002588 6 Atom 0.004240 -0.002375 -0.001865 7 Atom 0.006465 0.008133 -0.014599 8 Atom 0.003012 -0.004194 0.001182 9 Atom 0.013990 -0.006070 -0.007920 10 Atom 0.012231 -0.001980 -0.010251 11 Atom 0.006999 0.000480 -0.007479 12 Atom -0.001335 0.002390 -0.001056 13 Atom 0.000362 0.001274 -0.001636 14 Atom -0.002625 0.000951 0.001675 15 Atom -0.003768 0.007388 -0.003620 16 Atom 0.001895 -0.000857 -0.001038 17 Atom 0.001550 0.000095 -0.001646 18 Atom 0.001110 -0.000331 -0.000779 19 Atom -0.572136 0.312873 0.259262 20 Atom -1.058599 0.571923 0.486676 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.001411 0.000497 -0.000173 2 Atom -0.001094 0.000744 -0.000183 3 Atom -0.000423 0.000991 -0.000156 4 Atom -0.000317 0.000065 -0.000032 5 Atom 0.000307 -0.000376 0.000082 6 Atom 0.000171 -0.001409 -0.000032 7 Atom -0.013864 0.006500 -0.003100 8 Atom -0.000414 0.005923 -0.000304 9 Atom -0.006878 0.007925 -0.000734 10 Atom 0.010129 0.002699 0.003609 11 Atom 0.012801 -0.006388 -0.003046 12 Atom 0.005969 0.003786 0.004598 13 Atom 0.003265 0.001477 0.001519 14 Atom 0.003075 0.003427 0.005560 15 Atom 0.002955 0.000824 0.003219 16 Atom 0.001330 0.001067 0.000522 17 Atom 0.002180 -0.000248 0.000096 18 Atom 0.001018 -0.000395 -0.000198 19 Atom -0.481689 0.493095 -1.154164 20 Atom -0.930064 0.894740 -2.040296 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0014 -0.749 -0.267 -0.250 -0.2174 -0.1735 0.9605 1 H(1) Bbb -0.0012 -0.649 -0.232 -0.217 0.3653 0.8981 0.2449 Bcc 0.0026 1.398 0.499 0.466 0.9052 -0.4041 0.1319 Baa -0.0016 -0.210 -0.075 -0.070 -0.2032 -0.1137 0.9725 2 C(13) Bbb -0.0015 -0.197 -0.070 -0.066 0.2287 0.9603 0.1601 Bcc 0.0030 0.407 0.145 0.136 0.9521 -0.2549 0.1691 Baa -0.0010 -0.542 -0.193 -0.181 0.2288 0.9577 -0.1743 3 H(1) Bbb -0.0010 -0.514 -0.183 -0.171 -0.3244 0.2438 0.9140 Bcc 0.0020 1.056 0.377 0.352 0.9178 -0.1526 0.3665 Baa -0.0008 -0.412 -0.147 -0.137 0.1152 0.8940 0.4330 4 H(1) Bbb -0.0007 -0.381 -0.136 -0.127 -0.0897 -0.4248 0.9009 Bcc 0.0015 0.793 0.283 0.265 0.9893 -0.1426 0.0312 Baa -0.0029 -0.390 -0.139 -0.130 -0.0485 0.9523 -0.3014 5 C(13) Bbb -0.0026 -0.346 -0.123 -0.115 0.0330 0.3031 0.9524 Bcc 0.0055 0.736 0.263 0.245 0.9983 0.0363 -0.0461 Baa -0.0024 -1.270 -0.453 -0.423 -0.0308 0.9993 -0.0232 6 H(1) Bbb -0.0022 -1.160 -0.414 -0.387 0.2137 0.0293 0.9765 Bcc 0.0046 2.430 0.867 0.810 0.9764 0.0251 -0.2145 Baa -0.0165 -2.212 -0.789 -0.738 -0.2992 -0.0485 0.9529 7 C(13) Bbb -0.0059 -0.796 -0.284 -0.266 0.6631 0.7075 0.2443 Bcc 0.0224 3.008 1.073 1.003 -0.6861 0.7050 -0.1795 Baa -0.0042 -2.251 -0.803 -0.751 0.1085 0.9921 -0.0631 8 H(1) Bbb -0.0039 -2.076 -0.741 -0.693 -0.6425 0.1184 0.7571 Bcc 0.0081 4.328 1.544 1.444 0.7586 -0.0416 0.6502 Baa -0.0111 -5.915 -2.111 -1.973 -0.3728 -0.3878 0.8430 9 H(1) Bbb -0.0073 -3.919 -1.398 -1.307 0.1148 0.8822 0.4566 Bcc 0.0184 9.834 3.509 3.280 0.9208 -0.2670 0.2844 Baa -0.0117 -1.567 -0.559 -0.523 0.0728 -0.4136 0.9075 10 C(13) Bbb -0.0064 -0.859 -0.307 -0.287 -0.4822 0.7819 0.3950 Bcc 0.0181 2.427 0.866 0.809 0.8730 0.4664 0.1426 Baa -0.0109 -5.792 -2.067 -1.932 0.5774 -0.4733 0.6653 11 H(1) Bbb -0.0079 -4.226 -1.508 -1.410 -0.2667 0.6609 0.7015 Bcc 0.0188 10.017 3.574 3.341 0.7717 0.5825 -0.2554 Baa -0.0058 -0.776 -0.277 -0.259 0.8386 -0.5183 -0.1677 12 C(13) Bbb -0.0042 -0.564 -0.201 -0.188 -0.1280 -0.4866 0.8642 Bcc 0.0100 1.340 0.478 0.447 0.5295 0.7033 0.4744 Baa -0.0025 -1.354 -0.483 -0.452 0.7587 -0.4701 -0.4509 13 H(1) Bbb -0.0023 -1.211 -0.432 -0.404 0.1751 -0.5196 0.8363 Bcc 0.0048 2.566 0.916 0.856 0.6274 0.7135 0.3119 Baa -0.0045 -2.412 -0.861 -0.805 0.8748 0.0007 -0.4845 14 H(1) Bbb -0.0042 -2.255 -0.805 -0.752 -0.3066 0.7752 -0.5523 Bcc 0.0087 4.667 1.665 1.557 0.3752 0.6317 0.6784 Baa -0.0045 -2.413 -0.861 -0.805 0.7737 -0.0208 -0.6332 15 H(1) Bbb -0.0045 -2.388 -0.852 -0.797 0.5889 -0.3450 0.7309 Bcc 0.0090 4.801 1.713 1.601 0.2337 0.9384 0.2547 Baa -0.0015 0.107 0.038 0.036 -0.0616 0.7149 -0.6965 16 O(17) Bbb -0.0013 0.095 0.034 0.032 -0.4644 0.5972 0.6540 Bcc 0.0028 -0.203 -0.072 -0.068 0.8835 0.3637 0.2952 Baa -0.0018 0.130 0.047 0.043 0.3491 -0.4430 0.8257 17 O(17) Bbb -0.0013 0.096 0.034 0.032 -0.4680 0.6810 0.5632 Bcc 0.0031 -0.226 -0.081 -0.075 0.8118 0.5831 -0.0304 Baa -0.0009 -0.460 -0.164 -0.154 0.4405 -0.5915 0.6753 18 H(1) Bbb -0.0009 -0.455 -0.162 -0.152 -0.2020 0.6676 0.7166 Bcc 0.0017 0.915 0.327 0.305 0.8747 0.4521 -0.1746 Baa -0.8712 63.037 22.493 21.027 -0.1690 0.6519 0.7393 19 O(17) Bbb -0.7827 56.638 20.210 18.892 0.9402 0.3317 -0.0776 Bcc 1.6539 -119.675 -42.703 -39.919 -0.2957 0.6820 -0.6689 Baa -1.5142 109.567 39.096 36.548 0.2331 0.7311 0.6412 20 O(17) Bbb -1.4680 106.223 37.903 35.432 0.9236 0.0398 -0.3812 Bcc 2.9822 -215.790 -76.999 -71.980 -0.3042 0.6811 -0.6660 --------------------------------------------------------------------------------- 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 --- -8.5129 -2.1807 0.0002 0.0007 0.0010 11.0059 Low frequencies --- 55.6129 73.3082 124.8710 Diagonal vibrational polarizability: 45.2064612 35.7600122 33.9468264 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 -- 55.5994 73.2378 124.8645 Red. masses -- 4.6953 3.9203 5.7922 Frc consts -- 0.0086 0.0124 0.0532 IR Inten -- 2.8606 5.3022 0.0927 Atom AN X Y Z X Y Z X Y Z 1 1 0.16 0.04 0.33 -0.14 -0.04 0.05 0.06 -0.01 -0.02 2 6 0.09 0.10 0.19 -0.06 -0.07 -0.04 0.07 -0.01 -0.03 3 1 0.08 0.26 0.17 0.06 -0.03 -0.06 0.14 -0.03 -0.04 4 1 0.09 0.09 0.19 -0.11 -0.15 -0.14 0.04 -0.01 -0.10 5 6 0.02 -0.04 0.04 -0.05 -0.03 0.01 0.04 0.00 0.03 6 1 0.08 -0.15 0.05 -0.20 -0.10 0.03 -0.05 -0.01 0.04 7 6 0.00 -0.10 -0.01 0.03 0.12 0.19 0.08 0.03 0.14 8 1 -0.04 -0.21 -0.01 0.16 0.30 0.17 0.15 0.20 0.13 9 1 0.00 -0.06 -0.13 -0.03 0.08 0.41 0.12 -0.04 0.32 10 6 0.04 -0.02 0.07 0.01 0.07 0.10 -0.03 -0.10 0.03 11 1 0.06 0.07 0.10 0.11 0.10 0.12 -0.12 -0.28 -0.03 12 6 0.09 -0.11 0.20 -0.14 0.06 0.11 -0.07 0.06 -0.19 13 1 0.11 -0.16 0.26 -0.15 0.09 0.22 -0.10 0.11 -0.30 14 1 0.06 -0.20 0.17 -0.23 0.04 0.08 -0.04 0.23 -0.14 15 1 0.13 -0.04 0.26 -0.12 0.04 0.05 -0.12 -0.06 -0.32 16 8 -0.09 0.05 -0.06 0.09 -0.08 -0.15 0.09 -0.02 -0.03 17 8 -0.13 -0.09 -0.20 -0.11 -0.03 0.00 -0.01 0.01 0.07 18 1 -0.11 -0.09 -0.17 -0.26 -0.07 -0.22 -0.10 0.00 -0.05 19 8 0.02 0.01 0.00 0.03 0.00 -0.08 0.04 -0.22 0.22 20 8 -0.03 0.19 -0.18 0.21 -0.02 -0.10 -0.19 0.23 -0.22 4 5 6 A A A Frequencies -- 137.8140 171.3020 210.8946 Red. masses -- 5.1559 2.9432 1.1276 Frc consts -- 0.0577 0.0509 0.0295 IR Inten -- 3.3104 3.3657 0.1930 Atom AN X Y Z X Y Z X Y Z 1 1 -0.05 0.03 -0.18 -0.16 0.03 0.26 -0.17 0.04 0.50 2 6 -0.04 0.01 -0.12 -0.08 0.01 0.15 0.03 0.03 -0.01 3 1 0.04 -0.10 -0.11 -0.16 0.16 0.14 0.44 0.38 -0.11 4 1 -0.07 0.06 -0.18 -0.04 -0.16 0.23 -0.15 -0.27 -0.37 5 6 -0.07 0.07 0.05 0.05 0.02 -0.07 -0.01 0.00 -0.01 6 1 -0.13 0.17 0.05 0.14 -0.07 -0.07 -0.04 0.00 -0.01 7 6 -0.03 0.02 0.11 0.01 0.07 -0.15 -0.01 -0.01 0.01 8 1 0.01 0.05 0.11 -0.03 -0.03 -0.14 -0.01 -0.01 0.01 9 1 -0.02 0.00 0.16 0.02 0.08 -0.23 0.00 -0.01 0.01 10 6 -0.06 -0.02 0.10 -0.07 0.05 -0.02 -0.01 -0.02 0.00 11 1 -0.02 0.01 0.11 -0.17 0.15 -0.01 0.01 -0.02 0.00 12 6 -0.11 -0.02 0.10 -0.11 -0.04 0.10 -0.01 -0.02 0.00 13 1 -0.15 0.07 0.01 -0.20 0.16 -0.09 0.05 -0.13 0.17 14 1 0.00 -0.02 0.13 0.18 -0.18 0.14 -0.20 -0.01 -0.05 15 1 -0.21 -0.08 0.15 -0.34 -0.15 0.33 0.14 0.07 -0.10 16 8 -0.09 0.08 0.11 0.16 -0.04 -0.10 0.01 -0.01 -0.01 17 8 0.33 -0.04 -0.26 0.11 0.04 0.01 0.04 0.03 0.02 18 1 0.60 -0.15 0.08 0.00 -0.06 -0.16 0.05 0.02 0.03 19 8 -0.04 -0.08 0.02 -0.02 -0.07 0.05 -0.02 0.01 -0.02 20 8 0.04 -0.01 -0.07 -0.04 -0.01 0.00 -0.03 -0.01 0.01 7 8 9 A A A Frequencies -- 219.6334 246.9438 264.4194 Red. masses -- 1.1596 1.1777 3.1221 Frc consts -- 0.0330 0.0423 0.1286 IR Inten -- 3.5719 89.6043 11.2227 Atom AN X Y Z X Y Z X Y Z 1 1 -0.08 0.00 0.20 0.08 0.00 -0.03 0.36 -0.03 -0.15 2 6 0.01 -0.01 -0.02 0.04 0.02 -0.02 0.18 0.03 -0.02 3 1 0.20 0.13 -0.06 0.07 0.00 -0.03 0.12 -0.07 0.00 4 1 -0.07 -0.14 -0.19 0.03 0.08 -0.05 0.19 0.25 0.01 5 6 -0.01 -0.02 0.00 -0.01 0.00 0.02 0.06 -0.04 0.03 6 1 -0.02 0.00 0.00 -0.03 0.00 0.02 0.01 -0.06 0.04 7 6 -0.01 -0.02 0.00 -0.01 -0.02 0.02 0.04 0.00 0.08 8 1 -0.01 -0.04 0.00 -0.02 -0.02 0.02 0.07 0.10 0.07 9 1 -0.03 0.00 -0.02 0.00 -0.02 0.01 0.04 -0.04 0.18 10 6 0.01 0.01 0.01 0.00 -0.01 0.00 0.01 -0.02 0.00 11 1 0.01 0.00 0.01 0.03 -0.01 0.01 0.12 0.01 0.02 12 6 0.02 0.03 -0.02 0.01 -0.01 0.00 -0.14 -0.05 0.03 13 1 -0.10 0.30 -0.46 -0.03 0.06 -0.10 -0.23 0.16 -0.03 14 1 0.51 0.03 0.11 0.13 -0.02 0.03 0.00 -0.14 0.05 15 1 -0.33 -0.20 0.22 -0.08 -0.07 0.06 -0.32 -0.20 0.11 16 8 -0.04 -0.01 0.03 0.00 0.01 0.02 0.09 -0.05 -0.04 17 8 -0.04 -0.02 0.01 0.04 0.03 0.04 0.00 -0.05 -0.01 18 1 0.03 0.11 0.14 -0.32 -0.67 -0.60 0.16 0.34 0.29 19 8 0.01 0.01 0.00 -0.02 0.03 -0.04 -0.08 0.14 -0.13 20 8 0.05 0.01 -0.01 -0.02 -0.01 0.00 -0.17 0.00 0.05 10 11 12 A A A Frequencies -- 299.2855 346.8942 396.7812 Red. masses -- 2.9632 3.0593 3.6413 Frc consts -- 0.1564 0.2169 0.3378 IR Inten -- 2.1094 1.5044 5.7292 Atom AN X Y Z X Y Z X Y Z 1 1 -0.01 0.04 -0.03 0.48 -0.04 0.02 0.18 0.02 -0.10 2 6 -0.08 0.06 0.05 0.12 0.13 0.02 0.10 0.04 -0.05 3 1 -0.23 0.05 0.07 -0.04 0.25 0.03 0.25 -0.05 -0.06 4 1 -0.03 0.13 0.17 0.16 0.47 0.13 0.03 0.19 -0.18 5 6 -0.09 0.02 -0.01 -0.10 -0.11 -0.09 0.03 0.06 0.09 6 1 -0.19 -0.05 0.00 -0.10 -0.17 -0.09 0.04 0.09 0.09 7 6 -0.03 -0.01 0.14 -0.09 -0.08 -0.04 -0.08 0.11 -0.04 8 1 0.08 0.18 0.13 -0.05 -0.18 -0.04 -0.21 0.02 -0.03 9 1 0.03 -0.09 0.34 -0.17 -0.02 -0.12 -0.01 0.11 -0.15 10 6 -0.03 -0.10 0.03 -0.04 0.03 0.07 -0.18 0.08 0.00 11 1 0.04 -0.14 0.03 -0.07 0.02 0.06 -0.27 0.10 -0.01 12 6 0.20 -0.08 0.00 -0.05 0.10 -0.02 0.13 0.08 0.04 13 1 0.25 -0.19 -0.25 -0.04 0.08 -0.02 0.27 -0.21 -0.11 14 1 0.43 -0.04 0.07 -0.13 0.23 -0.01 0.24 0.14 0.08 15 1 0.19 -0.01 0.16 -0.01 0.07 -0.16 0.29 0.32 0.17 16 8 0.03 -0.01 -0.12 -0.07 -0.15 -0.07 0.14 -0.02 0.05 17 8 0.06 0.14 0.03 0.09 0.03 0.07 -0.05 -0.16 0.00 18 1 0.09 0.26 0.11 0.12 0.00 0.11 -0.05 0.01 0.04 19 8 -0.07 -0.01 -0.07 -0.02 0.00 0.06 -0.17 -0.08 0.01 20 8 -0.03 -0.05 -0.05 0.12 0.03 0.00 0.02 -0.07 -0.07 13 14 15 A A A Frequencies -- 424.3418 509.5717 541.7113 Red. masses -- 2.1677 3.2943 3.4960 Frc consts -- 0.2300 0.5040 0.6045 IR Inten -- 1.4612 7.7471 1.2734 Atom AN X Y Z X Y Z X Y Z 1 1 0.14 -0.02 0.08 -0.04 -0.10 0.11 -0.13 0.17 0.09 2 6 0.02 0.04 0.00 0.07 -0.13 0.05 -0.14 0.19 -0.05 3 1 -0.02 0.17 -0.01 -0.06 -0.04 0.05 -0.34 0.42 -0.05 4 1 0.03 0.12 0.03 0.14 -0.32 0.17 -0.04 0.10 0.15 5 6 -0.03 -0.05 -0.08 0.14 -0.08 -0.15 0.02 0.12 -0.16 6 1 0.02 -0.04 -0.09 0.26 -0.08 -0.15 0.04 0.29 -0.18 7 6 0.04 0.15 -0.02 0.13 -0.01 -0.04 0.11 -0.03 -0.01 8 1 0.23 0.59 -0.04 0.43 0.11 -0.06 0.35 -0.01 -0.03 9 1 -0.05 0.05 0.46 0.03 -0.03 0.20 0.18 -0.09 0.08 10 6 0.00 0.07 -0.13 -0.04 0.01 0.15 0.01 -0.11 0.11 11 1 -0.08 0.10 -0.14 -0.06 0.08 0.16 0.04 -0.12 0.11 12 6 0.03 -0.05 0.03 0.02 0.15 0.05 -0.01 -0.04 -0.03 13 1 0.05 -0.08 0.10 0.08 0.04 -0.09 -0.03 -0.01 -0.08 14 1 0.08 -0.27 -0.01 0.03 0.41 0.12 -0.05 0.13 0.00 15 1 0.03 0.05 0.23 0.11 0.17 -0.10 -0.01 -0.12 -0.19 16 8 -0.11 -0.06 0.06 -0.11 0.04 0.04 0.06 -0.03 0.08 17 8 0.01 -0.05 0.03 0.00 0.07 -0.01 -0.02 -0.20 0.04 18 1 0.03 -0.14 0.04 0.01 -0.06 -0.03 -0.06 -0.13 0.01 19 8 0.06 -0.04 0.02 -0.14 -0.02 -0.05 -0.06 0.06 -0.02 20 8 -0.04 -0.01 0.00 -0.05 -0.06 -0.04 0.03 0.03 0.01 16 17 18 A A A Frequencies -- 553.7193 841.7782 855.1264 Red. masses -- 4.7168 2.9711 2.3544 Frc consts -- 0.8521 1.2404 1.0143 IR Inten -- 9.4444 12.2999 1.6942 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.07 -0.01 -0.12 0.11 -0.12 -0.08 0.09 -0.17 2 6 -0.08 0.10 -0.03 -0.01 0.04 0.01 0.01 0.02 0.04 3 1 -0.11 0.14 -0.03 0.06 -0.13 0.02 0.21 -0.26 0.04 4 1 -0.07 0.18 0.00 -0.06 0.00 -0.08 -0.10 0.05 -0.17 5 6 -0.08 0.03 0.01 0.02 0.04 0.05 0.01 0.05 0.06 6 1 -0.16 0.05 0.01 -0.06 -0.15 0.06 0.06 -0.20 0.07 7 6 0.01 0.00 0.03 0.13 0.11 0.03 0.08 0.16 -0.05 8 1 -0.10 -0.34 0.04 -0.03 -0.25 0.05 0.01 -0.09 -0.04 9 1 -0.07 0.13 -0.31 0.13 0.22 -0.37 0.17 0.19 -0.28 10 6 0.19 0.10 0.08 0.19 0.05 -0.01 -0.08 -0.05 0.10 11 1 0.34 0.20 0.12 0.00 -0.22 -0.09 0.01 0.16 0.16 12 6 0.05 0.20 0.10 0.07 -0.01 -0.05 -0.05 -0.11 -0.02 13 1 0.03 0.25 0.07 -0.08 0.29 0.32 0.08 -0.36 -0.37 14 1 0.03 0.31 0.13 -0.09 -0.36 -0.18 0.07 0.29 0.11 15 1 0.04 0.14 -0.01 -0.13 -0.18 0.02 0.14 -0.03 -0.20 16 8 0.00 -0.05 -0.01 -0.10 -0.07 -0.06 -0.10 -0.07 -0.06 17 8 0.00 -0.05 0.02 0.02 -0.01 0.03 0.02 -0.01 0.03 18 1 0.00 -0.03 0.02 0.05 -0.06 0.06 0.04 -0.06 0.05 19 8 0.18 -0.15 -0.11 -0.22 -0.03 0.05 0.09 0.03 -0.04 20 8 -0.24 -0.15 -0.04 0.02 -0.01 -0.03 -0.01 0.01 0.02 19 20 21 A A A Frequencies -- 893.5643 913.7384 967.8657 Red. masses -- 1.7885 1.7514 1.8893 Frc consts -- 0.8414 0.8615 1.0428 IR Inten -- 1.9498 0.8624 9.0639 Atom AN X Y Z X Y Z X Y Z 1 1 0.34 -0.31 0.30 -0.20 0.12 0.03 0.27 -0.19 0.04 2 6 0.02 -0.11 -0.03 0.07 0.01 -0.03 -0.11 -0.02 0.02 3 1 -0.16 0.33 -0.05 -0.23 0.06 0.01 0.15 0.07 -0.03 4 1 0.13 0.07 0.20 0.21 -0.35 0.24 -0.22 0.42 -0.19 5 6 -0.05 -0.04 -0.07 0.07 0.06 -0.04 -0.05 -0.06 0.04 6 1 -0.23 0.21 -0.07 -0.15 0.09 -0.03 0.00 -0.08 0.05 7 6 0.00 0.14 0.06 0.03 -0.03 0.12 0.17 -0.03 -0.01 8 1 -0.11 -0.25 0.07 -0.13 -0.30 0.14 0.22 -0.20 -0.02 9 1 -0.09 0.28 -0.32 0.07 0.04 -0.19 0.32 -0.06 -0.14 10 6 0.03 0.03 0.06 -0.10 0.01 -0.06 -0.07 -0.04 -0.04 11 1 0.08 -0.02 0.06 0.00 -0.19 -0.09 -0.07 -0.22 -0.09 12 6 0.00 -0.09 -0.05 -0.05 0.06 -0.02 -0.04 0.09 0.00 13 1 0.03 -0.16 -0.10 0.07 -0.20 0.01 0.04 -0.09 0.07 14 1 0.03 -0.07 -0.04 0.13 -0.21 -0.04 0.09 -0.14 -0.02 15 1 0.03 -0.06 -0.06 0.04 0.34 0.36 0.01 0.30 0.32 16 8 0.04 0.04 0.06 -0.07 -0.02 -0.05 0.03 -0.03 0.05 17 8 -0.02 0.02 -0.03 0.02 -0.04 0.04 -0.02 0.05 -0.04 18 1 -0.02 0.02 -0.03 0.02 -0.04 0.03 0.01 0.00 -0.01 19 8 -0.01 0.00 0.00 0.05 0.01 -0.01 0.01 0.02 -0.01 20 8 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.01 0.00 22 23 24 A A A Frequencies -- 1016.7159 1035.9943 1062.1181 Red. masses -- 3.3834 2.4489 1.9275 Frc consts -- 2.0606 1.5486 1.2811 IR Inten -- 5.7006 2.0041 2.8764 Atom AN X Y Z X Y Z X Y Z 1 1 0.38 -0.35 0.21 -0.01 0.05 -0.15 -0.03 0.00 0.10 2 6 0.00 -0.15 0.03 -0.07 0.05 0.02 -0.03 0.02 -0.07 3 1 0.12 0.07 0.00 0.13 -0.10 0.00 -0.23 0.23 -0.06 4 1 0.00 0.15 0.04 -0.19 0.18 -0.22 0.06 -0.01 0.11 5 6 -0.08 0.10 0.01 0.03 -0.15 -0.05 0.01 -0.07 0.10 6 1 -0.26 0.20 0.01 0.27 -0.32 -0.05 -0.26 0.00 0.12 7 6 0.03 0.01 -0.05 -0.02 -0.02 0.04 0.12 -0.09 0.02 8 1 -0.05 0.12 -0.05 0.19 -0.17 0.02 -0.15 0.04 0.04 9 1 0.37 -0.16 0.01 -0.40 0.14 0.01 0.22 -0.13 0.03 10 6 -0.04 -0.09 -0.04 0.04 0.08 0.05 0.04 0.11 -0.10 11 1 -0.11 -0.07 -0.04 0.15 -0.04 0.04 -0.08 0.55 -0.01 12 6 0.05 0.06 0.06 -0.06 -0.03 -0.07 -0.05 -0.06 0.03 13 1 -0.06 0.29 0.15 0.07 -0.31 -0.11 0.02 -0.19 -0.30 14 1 -0.11 0.10 0.03 0.14 -0.20 -0.06 0.04 0.30 0.14 15 1 -0.06 -0.12 -0.07 0.05 0.20 0.17 0.13 0.01 -0.19 16 8 -0.07 0.18 -0.16 0.01 0.18 -0.05 -0.01 0.03 -0.02 17 8 0.08 -0.16 0.14 0.05 -0.09 0.08 0.01 -0.01 0.01 18 1 -0.05 0.09 0.02 -0.07 0.12 -0.03 0.00 0.02 0.01 19 8 0.02 0.01 -0.01 -0.01 -0.01 0.00 -0.06 -0.01 0.03 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 25 26 27 A A A Frequencies -- 1119.3814 1171.7260 1184.2208 Red. masses -- 2.3480 2.0782 2.2375 Frc consts -- 1.7334 1.6811 1.8488 IR Inten -- 29.4604 16.9174 34.2794 Atom AN X Y Z X Y Z X Y Z 1 1 0.14 -0.11 0.00 0.03 -0.04 0.06 0.31 -0.26 0.10 2 6 0.04 -0.07 0.09 -0.01 -0.01 -0.03 -0.12 -0.06 -0.03 3 1 0.26 -0.23 0.08 -0.05 0.10 -0.03 0.10 0.31 -0.11 4 1 -0.02 0.00 -0.03 0.02 0.04 0.04 -0.13 0.42 -0.05 5 6 -0.10 0.20 -0.03 0.04 0.01 0.03 0.22 0.11 -0.01 6 1 -0.05 0.40 -0.06 0.08 0.01 0.02 0.53 0.00 -0.02 7 6 -0.01 -0.11 -0.02 -0.05 0.05 -0.06 -0.07 -0.03 0.09 8 1 0.39 0.02 -0.06 -0.27 0.26 -0.05 -0.25 -0.01 0.11 9 1 -0.01 -0.15 0.14 -0.13 0.06 0.02 0.01 -0.06 0.06 10 6 0.10 0.12 0.03 0.17 -0.14 -0.05 -0.02 0.05 0.00 11 1 0.20 0.21 0.06 0.21 -0.46 -0.12 0.07 0.13 0.03 12 6 -0.08 -0.03 -0.07 -0.12 0.04 0.08 0.02 -0.02 -0.01 13 1 0.07 -0.33 -0.15 0.04 -0.25 -0.18 -0.01 0.04 0.00 14 1 0.17 -0.16 -0.04 0.21 0.30 0.23 -0.03 -0.02 -0.02 15 1 0.09 0.23 0.13 0.17 0.34 0.12 -0.01 -0.07 -0.05 16 8 0.00 -0.05 -0.01 -0.01 -0.01 -0.01 -0.06 -0.06 -0.04 17 8 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.02 0.00 18 1 0.00 -0.02 0.00 0.01 -0.01 0.01 0.05 -0.08 0.05 19 8 -0.04 -0.02 0.02 -0.06 -0.02 -0.01 0.01 0.00 0.01 20 8 0.00 0.01 0.00 0.02 0.04 0.03 0.00 -0.01 0.00 28 29 30 A A A Frequencies -- 1189.7742 1278.3960 1279.4345 Red. masses -- 2.4297 1.2870 11.2645 Frc consts -- 2.0264 1.2392 10.8642 IR Inten -- 3.7129 5.2338 12.0195 Atom AN X Y Z X Y Z X Y Z 1 1 -0.04 -0.03 0.21 -0.03 -0.02 0.10 -0.01 0.01 -0.01 2 6 0.00 -0.01 -0.11 0.01 -0.01 -0.04 0.01 0.00 0.01 3 1 -0.31 0.32 -0.10 -0.07 0.07 -0.03 0.01 -0.02 0.01 4 1 0.15 -0.01 0.21 0.07 0.01 0.10 -0.01 0.00 -0.02 5 6 0.03 -0.01 0.20 -0.03 0.02 0.09 -0.01 0.00 -0.01 6 1 0.01 0.07 0.20 0.26 0.13 0.06 -0.02 0.05 -0.01 7 6 0.00 -0.01 -0.15 0.01 -0.01 0.01 0.02 0.02 -0.03 8 1 0.11 0.26 -0.15 0.61 -0.23 -0.04 -0.19 0.08 -0.01 9 1 -0.13 -0.03 0.17 -0.38 0.17 -0.03 -0.14 0.08 0.02 10 6 0.00 0.00 0.18 -0.04 0.05 -0.07 0.05 -0.07 -0.05 11 1 -0.05 -0.01 0.18 -0.01 -0.35 -0.16 0.40 -0.04 0.01 12 6 0.00 0.03 -0.11 0.01 -0.03 0.06 -0.07 0.00 0.02 13 1 0.05 -0.11 0.17 -0.04 0.08 -0.12 0.01 -0.17 -0.12 14 1 0.07 -0.41 -0.20 -0.08 0.17 0.08 0.08 0.06 0.08 15 1 -0.10 0.10 0.22 0.05 -0.11 -0.16 0.06 0.12 0.01 16 8 -0.02 -0.01 -0.05 -0.01 -0.01 -0.03 0.00 0.00 0.00 17 8 0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.02 -0.01 0.03 0.00 0.00 0.01 -0.01 0.01 -0.01 19 8 0.02 0.01 -0.02 0.01 0.00 0.00 0.06 0.43 0.41 20 8 -0.01 -0.01 -0.01 0.00 0.00 0.00 -0.07 -0.40 -0.38 31 32 33 A A A Frequencies -- 1306.0379 1354.4355 1376.0590 Red. masses -- 1.1723 1.2695 1.3667 Frc consts -- 1.1781 1.3722 1.5247 IR Inten -- 2.0665 6.0435 3.9877 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 -0.02 0.10 -0.08 0.07 -0.10 0.03 -0.04 0.10 2 6 0.02 0.00 -0.05 0.00 0.01 0.03 0.00 -0.01 -0.02 3 1 -0.10 0.03 -0.03 -0.01 0.02 0.03 0.02 -0.02 -0.02 4 1 0.10 -0.11 0.10 -0.08 0.08 -0.11 0.07 -0.02 0.10 5 6 -0.06 0.01 0.01 0.05 -0.08 0.03 -0.05 0.07 0.00 6 1 0.30 -0.45 0.02 -0.09 0.61 -0.02 0.16 -0.30 0.02 7 6 -0.07 0.04 0.00 0.01 0.03 -0.02 0.05 -0.01 0.03 8 1 0.19 -0.08 -0.02 0.05 -0.07 -0.02 0.04 -0.05 0.03 9 1 0.50 -0.19 -0.04 -0.07 0.04 0.03 -0.46 0.22 -0.04 10 6 -0.02 0.01 -0.02 -0.06 -0.05 -0.04 0.00 -0.13 -0.05 11 1 0.56 0.05 0.07 0.68 0.20 0.12 0.00 0.58 0.12 12 6 0.00 0.00 0.00 0.02 0.01 -0.01 0.01 0.00 -0.05 13 1 0.00 0.00 -0.02 -0.02 0.09 0.07 -0.07 0.16 0.24 14 1 -0.01 -0.03 -0.01 -0.05 0.03 -0.02 0.05 0.17 0.02 15 1 0.00 0.00 0.00 -0.03 0.01 0.09 0.01 0.16 0.23 16 8 0.01 0.01 0.01 -0.02 -0.01 -0.02 0.01 0.01 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 18 1 -0.01 0.03 -0.01 -0.01 0.02 -0.02 0.03 -0.05 0.04 19 8 -0.02 -0.01 0.02 -0.02 -0.02 0.01 -0.01 0.00 0.01 20 8 0.00 0.01 0.00 0.01 0.02 0.01 0.01 0.01 0.01 34 35 36 A A A Frequencies -- 1387.9165 1403.1011 1419.7273 Red. masses -- 1.1537 1.2577 1.2689 Frc consts -- 1.3094 1.4589 1.5069 IR Inten -- 8.2757 58.8282 13.2143 Atom AN X Y Z X Y Z X Y Z 1 1 -0.05 0.03 0.04 0.07 -0.01 0.03 -0.39 0.18 -0.26 2 6 0.02 0.01 -0.01 0.00 0.03 -0.01 0.06 -0.09 0.04 3 1 -0.08 -0.04 0.01 -0.02 -0.10 0.01 -0.18 0.43 0.00 4 1 0.01 -0.02 -0.02 0.00 -0.13 -0.01 -0.08 0.36 -0.19 5 6 -0.06 -0.03 0.01 -0.02 -0.07 0.01 0.03 0.01 0.00 6 1 0.53 0.32 -0.05 0.29 0.33 -0.05 -0.20 -0.09 0.02 7 6 0.00 0.02 0.03 -0.06 0.04 0.03 -0.08 0.02 0.01 8 1 -0.10 -0.06 0.04 0.14 -0.12 0.01 0.34 -0.10 -0.02 9 1 0.14 -0.03 -0.01 0.27 -0.08 -0.04 0.16 -0.06 -0.06 10 6 0.03 -0.03 0.00 0.05 -0.03 0.00 0.03 -0.02 -0.01 11 1 -0.27 0.14 0.00 -0.30 0.15 0.00 -0.20 0.12 -0.01 12 6 -0.01 0.01 0.00 -0.02 0.00 -0.02 -0.01 -0.02 -0.02 13 1 0.02 -0.04 0.02 -0.02 0.01 0.10 -0.06 0.08 0.12 14 1 0.02 -0.03 -0.01 0.11 0.04 0.03 0.11 0.10 0.04 15 1 -0.02 0.01 0.01 0.04 0.07 0.02 0.07 0.11 0.06 16 8 -0.03 -0.03 0.01 0.02 0.03 -0.05 0.00 0.00 0.01 17 8 0.04 -0.01 0.00 -0.04 0.01 0.01 0.00 0.00 0.00 18 1 -0.29 0.48 -0.36 0.30 -0.50 0.37 -0.04 0.07 -0.05 19 8 0.00 0.01 0.00 0.00 0.01 0.00 0.01 0.01 0.00 20 8 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.01 0.00 37 38 39 A A A Frequencies -- 1423.6629 1427.4480 1472.1629 Red. masses -- 1.4164 1.4237 1.0840 Frc consts -- 1.6914 1.7091 1.3842 IR Inten -- 14.9677 18.9617 3.8666 Atom AN X Y Z X Y Z X Y Z 1 1 -0.30 0.13 -0.11 0.00 0.00 -0.01 -0.04 0.00 0.11 2 6 0.07 -0.07 0.03 -0.01 0.00 0.00 0.01 0.00 0.00 3 1 -0.25 0.25 0.02 0.06 0.02 -0.01 -0.08 -0.09 0.02 4 1 -0.06 0.23 -0.20 0.02 0.02 0.05 -0.03 0.08 -0.06 5 6 -0.11 0.02 -0.02 0.03 0.01 0.01 0.00 -0.01 0.00 6 1 0.42 0.00 -0.06 -0.14 -0.05 0.02 0.03 0.05 -0.01 7 6 0.09 -0.03 0.00 -0.04 0.02 0.01 -0.02 -0.06 0.05 8 1 -0.40 0.08 0.04 0.23 -0.13 -0.01 0.19 0.63 0.01 9 1 -0.12 0.04 0.08 -0.08 0.05 -0.02 0.05 0.12 -0.65 10 6 -0.02 0.02 0.01 0.03 -0.09 -0.04 0.00 0.00 0.01 11 1 0.12 -0.09 0.00 -0.09 0.33 0.04 0.02 0.02 0.01 12 6 0.01 0.03 0.02 0.00 0.13 0.07 0.02 0.00 0.00 13 1 0.08 -0.12 -0.15 0.24 -0.37 -0.32 0.03 -0.02 -0.11 14 1 -0.10 -0.15 -0.05 -0.12 -0.48 -0.13 -0.18 0.03 -0.04 15 1 -0.08 -0.12 -0.08 -0.19 -0.25 -0.27 -0.06 0.00 0.14 16 8 0.02 0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 17 8 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.15 -0.27 0.19 0.01 -0.01 0.01 0.01 -0.01 0.01 19 8 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1493.0785 1496.3645 1505.1785 Red. masses -- 1.0436 1.0489 1.0513 Frc consts -- 1.3707 1.3838 1.4033 IR Inten -- 8.1113 0.5574 6.0237 Atom AN X Y Z X Y Z X Y Z 1 1 -0.33 0.06 0.56 0.11 -0.02 -0.19 -0.20 0.08 -0.06 2 6 0.02 -0.01 -0.04 -0.01 0.00 0.01 -0.02 -0.02 -0.01 3 1 -0.05 -0.44 0.04 0.01 0.15 -0.01 0.37 0.05 -0.07 4 1 0.04 0.47 0.05 -0.02 -0.15 -0.02 0.16 0.15 0.34 5 6 0.02 0.00 -0.02 -0.01 0.00 0.01 -0.01 -0.02 -0.01 6 1 -0.07 0.01 -0.02 0.03 -0.01 0.01 0.01 0.03 -0.01 7 6 0.00 0.00 0.00 0.01 -0.02 0.01 -0.01 0.01 -0.01 8 1 -0.03 -0.05 0.00 0.04 0.12 0.00 -0.03 -0.08 0.00 9 1 0.02 -0.02 0.06 -0.02 0.04 -0.12 0.06 -0.05 0.08 10 6 -0.01 0.01 -0.01 -0.02 0.02 -0.02 0.02 0.01 0.00 11 1 0.02 -0.02 -0.01 0.06 -0.05 -0.03 -0.04 -0.05 -0.03 12 6 -0.01 0.01 -0.01 -0.02 0.03 -0.03 0.03 -0.01 -0.02 13 1 0.03 -0.08 0.20 0.16 -0.36 0.51 0.13 -0.24 -0.05 14 1 0.22 0.01 0.06 0.40 0.20 0.14 -0.36 0.33 -0.03 15 1 -0.03 -0.09 -0.14 -0.28 -0.33 -0.17 -0.32 -0.13 0.41 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.01 -0.01 0.01 -0.01 0.02 -0.01 0.01 -0.02 0.02 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1507.6128 3047.6607 3055.5129 Red. masses -- 1.0595 1.0763 1.0669 Frc consts -- 1.4189 5.8902 5.8689 IR Inten -- 5.1828 4.7033 15.7832 Atom AN X Y Z X Y Z X Y Z 1 1 -0.20 0.10 -0.18 -0.03 -0.05 -0.01 0.06 0.14 0.03 2 6 -0.03 -0.02 -0.01 0.00 0.00 0.01 0.01 -0.01 0.01 3 1 0.50 0.15 -0.10 0.00 -0.01 -0.03 -0.03 -0.04 -0.25 4 1 0.20 0.11 0.44 0.05 0.01 -0.03 -0.11 0.00 0.06 5 6 -0.03 -0.03 0.00 0.00 0.00 -0.06 0.00 0.00 -0.05 6 1 0.07 0.07 -0.02 0.06 0.06 0.77 0.04 0.05 0.57 7 6 0.01 -0.01 0.01 0.00 -0.02 0.04 0.01 0.03 -0.04 8 1 -0.04 0.17 0.01 -0.05 -0.02 -0.56 0.05 0.02 0.58 9 1 0.02 0.03 -0.15 0.10 0.23 0.07 -0.17 -0.41 -0.13 10 6 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.05 0.01 0.02 0.00 -0.01 0.03 0.01 0.01 -0.06 12 6 -0.02 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.10 0.18 0.03 0.01 0.00 0.00 -0.02 -0.01 0.00 14 1 0.25 -0.24 0.02 0.00 -0.01 0.02 0.01 0.01 -0.03 15 1 0.24 0.10 -0.29 -0.01 0.01 -0.01 0.01 -0.01 0.01 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 -0.01 0.01 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 3060.6760 3063.5351 3103.5422 Red. masses -- 1.0384 1.0385 1.0883 Frc consts -- 5.7311 5.7426 6.1763 IR Inten -- 21.8787 15.9248 2.0013 Atom AN X Y Z X Y Z X Y Z 1 1 -0.22 -0.46 -0.08 -0.01 -0.03 -0.01 0.02 0.03 0.01 2 6 -0.03 0.03 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.08 0.08 0.59 0.01 0.01 0.04 0.01 0.01 0.04 4 1 0.45 0.02 -0.24 0.03 0.00 -0.02 0.00 0.00 0.00 5 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.01 0.01 0.15 0.00 0.00 0.01 0.00 0.00 -0.04 7 6 0.00 0.01 -0.02 0.00 0.00 0.00 0.02 0.03 0.03 8 1 0.02 0.01 0.22 0.01 0.00 0.05 -0.01 0.00 -0.20 9 1 -0.05 -0.13 -0.04 -0.01 -0.03 -0.01 -0.17 -0.39 -0.11 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.02 -0.07 11 1 0.00 0.00 -0.02 0.01 0.01 -0.04 -0.11 -0.19 0.81 12 6 0.00 0.00 0.00 0.02 -0.03 -0.04 0.00 -0.01 0.01 13 1 -0.03 -0.01 0.00 0.36 0.17 0.00 0.06 0.02 0.00 14 1 0.01 0.02 -0.05 -0.18 -0.18 0.67 0.03 0.03 -0.10 15 1 0.03 -0.03 0.02 -0.37 0.37 -0.20 -0.11 0.10 -0.06 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 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 8 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 -- 3113.6957 3138.0196 3139.7982 Red. masses -- 1.0996 1.1018 1.1014 Frc consts -- 6.2809 6.3923 6.3974 IR Inten -- 10.2173 17.7493 24.6379 Atom AN X Y Z X Y Z X Y Z 1 1 -0.04 -0.08 -0.01 0.23 0.48 0.07 0.05 0.10 0.01 2 6 0.00 0.01 0.01 0.00 -0.05 -0.08 0.00 -0.01 -0.01 3 1 -0.01 -0.01 -0.10 0.10 0.09 0.71 0.02 0.02 0.13 4 1 0.02 0.00 -0.01 -0.32 -0.02 0.15 -0.05 0.00 0.02 5 6 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 6 1 0.00 0.01 0.09 0.01 0.01 0.11 0.00 0.00 0.03 7 6 -0.02 -0.05 -0.05 0.00 -0.01 -0.01 0.00 0.00 -0.01 8 1 0.04 0.00 0.48 0.00 0.00 0.06 0.01 0.00 0.07 9 1 0.26 0.62 0.17 0.04 0.09 0.02 0.02 0.05 0.02 10 6 0.00 0.01 -0.04 0.00 0.00 0.00 0.00 0.01 -0.02 11 1 -0.06 -0.11 0.44 0.00 0.01 -0.03 -0.03 -0.06 0.25 12 6 0.00 -0.01 0.01 0.00 -0.01 0.01 -0.01 0.05 -0.07 13 1 0.04 0.01 0.00 0.02 0.01 0.00 -0.13 -0.05 -0.02 14 1 0.03 0.03 -0.10 0.03 0.03 -0.12 -0.16 -0.15 0.58 15 1 -0.10 0.09 -0.05 -0.10 0.09 -0.05 0.47 -0.45 0.24 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 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 8 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 -- 3148.0162 3171.2865 3833.7975 Red. masses -- 1.1032 1.1001 1.0685 Frc consts -- 6.4414 6.5188 9.2532 IR Inten -- 17.3594 2.1671 41.7673 Atom AN X Y Z X Y Z X Y Z 1 1 0.25 0.57 0.10 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.08 -0.05 0.03 0.00 0.00 0.00 0.00 0.00 0.00 3 1 -0.03 -0.02 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.68 0.02 -0.35 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 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 9 1 0.02 0.04 0.01 0.00 0.01 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 0.00 12 6 0.00 0.00 0.00 -0.09 -0.02 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.81 0.39 0.01 0.00 0.00 0.00 14 1 0.00 0.00 -0.01 0.04 0.05 -0.19 0.00 0.00 0.00 15 1 -0.01 0.01 0.00 0.24 -0.25 0.13 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 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 -0.01 0.04 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.80 0.12 -0.58 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 1 and mass 1.00783 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 Molecular mass: 135.06573 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 799.511401769.369362229.75879 X 0.99805 -0.06169 -0.00982 Y 0.06166 0.99809 -0.00295 Z 0.00999 0.00234 0.99995 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.10833 0.04895 0.03884 Rotational constants (GHZ): 2.25731 1.01999 0.80939 Zero-point vibrational energy 435651.1 (Joules/Mol) 104.12311 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 80.00 105.37 179.65 198.28 246.46 (Kelvin) 303.43 316.00 355.30 380.44 430.60 499.10 570.88 610.53 733.16 779.40 796.68 1211.13 1230.33 1285.64 1314.66 1392.54 1462.83 1490.56 1528.15 1610.54 1685.85 1703.83 1711.82 1839.32 1840.82 1879.09 1948.73 1979.84 1996.90 2018.75 2042.67 2048.33 2053.78 2118.11 2148.20 2152.93 2165.61 2169.12 4384.90 4396.20 4403.62 4407.74 4465.30 4479.91 4514.90 4517.46 4529.29 4562.77 5515.97 Zero-point correction= 0.165931 (Hartree/Particle) Thermal correction to Energy= 0.176915 Thermal correction to Enthalpy= 0.177859 Thermal correction to Gibbs Free Energy= 0.128694 Sum of electronic and zero-point Energies= -497.698241 Sum of electronic and thermal Energies= -497.687257 Sum of electronic and thermal Enthalpies= -497.686313 Sum of electronic and thermal Free Energies= -497.735478 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 111.016 38.508 103.477 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.614 Rotational 0.889 2.981 29.535 Vibrational 109.238 32.546 31.950 Vibration 1 0.596 1.975 4.608 Vibration 2 0.599 1.967 4.064 Vibration 3 0.610 1.928 3.024 Vibration 4 0.614 1.916 2.834 Vibration 5 0.626 1.878 2.421 Vibration 6 0.643 1.824 2.036 Vibration 7 0.647 1.811 1.962 Vibration 8 0.661 1.768 1.752 Vibration 9 0.671 1.738 1.632 Vibration 10 0.692 1.675 1.421 Vibration 11 0.725 1.582 1.180 Vibration 12 0.763 1.477 0.975 Vibration 13 0.786 1.417 0.877 Vibration 14 0.865 1.229 0.635 Vibration 15 0.897 1.158 0.562 Vibration 16 0.909 1.132 0.537 Q Log10(Q) Ln(Q) Total Bot 0.638406D-59 -59.194903 -136.301301 Total V=0 0.134207D+18 17.127774 39.438158 Vib (Bot) 0.813761D-73 -73.089503 -168.294800 Vib (Bot) 1 0.371595D+01 0.570070 1.312634 Vib (Bot) 2 0.281481D+01 0.449449 1.034894 Vib (Bot) 3 0.163476D+01 0.213453 0.491493 Vib (Bot) 4 0.147630D+01 0.169175 0.389539 Vib (Bot) 5 0.117594D+01 0.070384 0.162064 Vib (Bot) 6 0.941442D+00 -0.026207 -0.060343 Vib (Bot) 7 0.900747D+00 -0.045397 -0.104531 Vib (Bot) 8 0.791487D+00 -0.101556 -0.233841 Vib (Bot) 9 0.732952D+00 -0.134925 -0.310675 Vib (Bot) 10 0.635691D+00 -0.196754 -0.453042 Vib (Bot) 11 0.532930D+00 -0.273330 -0.629365 Vib (Bot) 12 0.450261D+00 -0.346535 -0.797927 Vib (Bot) 13 0.412416D+00 -0.384665 -0.885724 Vib (Bot) 14 0.319782D+00 -0.495146 -1.140116 Vib (Bot) 15 0.291998D+00 -0.534621 -1.231009 Vib (Bot) 16 0.282403D+00 -0.549131 -1.264422 Vib (V=0) 0.171070D+04 3.233174 7.444659 Vib (V=0) 1 0.424944D+01 0.628331 1.446787 Vib (V=0) 2 0.335887D+01 0.526193 1.211605 Vib (V=0) 3 0.220951D+01 0.344296 0.792771 Vib (V=0) 4 0.205867D+01 0.313587 0.722062 Vib (V=0) 5 0.177782D+01 0.249888 0.575388 Vib (V=0) 6 0.156598D+01 0.194786 0.448512 Vib (V=0) 7 0.153022D+01 0.184753 0.425409 Vib (V=0) 8 0.143619D+01 0.157212 0.361994 Vib (V=0) 9 0.138725D+01 0.142156 0.327326 Vib (V=0) 10 0.130877D+01 0.116862 0.269085 Vib (V=0) 11 0.123076D+01 0.090174 0.207634 Vib (V=0) 12 0.117286D+01 0.069245 0.159442 Vib (V=0) 13 0.114814D+01 0.059995 0.138144 Vib (V=0) 14 0.109352D+01 0.038825 0.089398 Vib (V=0) 15 0.107902D+01 0.033029 0.076052 Vib (V=0) 16 0.107424D+01 0.031101 0.071613 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.616983D+08 7.790273 17.937766 Rotational 0.635765D+06 5.803297 13.362585 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000001870 0.000002857 0.000001686 2 6 -0.000006130 -0.000003849 -0.000004047 3 1 0.000001256 -0.000000607 0.000001301 4 1 0.000003418 0.000001188 0.000001378 5 6 0.000017561 0.000020078 0.000011400 6 1 -0.000002423 -0.000003125 -0.000000559 7 6 -0.000015698 0.000009133 0.000004552 8 1 -0.000001768 0.000001790 -0.000000965 9 1 -0.000001016 0.000003670 -0.000001833 10 6 0.000001561 -0.000006523 -0.000017265 11 1 -0.000001224 0.000002773 0.000004429 12 6 0.000000220 0.000001632 -0.000000990 13 1 0.000003883 -0.000003198 -0.000001036 14 1 0.000001631 -0.000003131 0.000001394 15 1 -0.000002829 -0.000000371 -0.000001783 16 8 -0.000021008 -0.000021661 -0.000020343 17 8 0.000009079 0.000011837 0.000027878 18 1 0.000006066 -0.000007831 -0.000011283 19 8 0.000000126 -0.000030416 0.000030090 20 8 0.000009163 0.000025756 -0.000024005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000030416 RMS 0.000011155 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000032901 RMS 0.000007734 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 --- 0.00154 0.00217 0.00245 0.00496 0.00622 Eigenvalues --- 0.00689 0.01101 0.03248 0.03720 0.03964 Eigenvalues --- 0.04206 0.04384 0.04465 0.04539 0.04564 Eigenvalues --- 0.05391 0.05724 0.06771 0.07052 0.07659 Eigenvalues --- 0.11404 0.12452 0.12587 0.13310 0.13904 Eigenvalues --- 0.14411 0.14674 0.17385 0.18220 0.18672 Eigenvalues --- 0.19050 0.20112 0.23662 0.24399 0.27664 Eigenvalues --- 0.29080 0.30177 0.30503 0.31918 0.33376 Eigenvalues --- 0.33557 0.33922 0.34109 0.34168 0.34480 Eigenvalues --- 0.34534 0.34674 0.34902 0.35027 0.35406 Eigenvalues --- 0.36935 0.43957 0.52699 0.53877 Angle between quadratic step and forces= 77.91 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00032017 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05793 0.00000 0.00000 -0.00001 -0.00001 2.05792 R2 2.06028 0.00000 0.00000 0.00000 0.00000 2.06027 R3 2.05659 0.00000 0.00000 -0.00001 -0.00001 2.05658 R4 2.86925 0.00000 0.00000 0.00003 0.00003 2.86928 R5 2.06630 0.00000 0.00000 -0.00001 -0.00001 2.06630 R6 2.88261 0.00000 0.00000 -0.00003 -0.00003 2.88258 R7 2.70117 -0.00001 0.00000 -0.00004 -0.00004 2.70112 R8 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 R9 2.06198 0.00000 0.00000 -0.00001 -0.00001 2.06197 R10 2.87915 0.00000 0.00000 0.00000 0.00000 2.87915 R11 2.05833 0.00001 0.00000 0.00001 0.00001 2.05834 R12 2.85529 0.00000 0.00000 -0.00001 -0.00001 2.85528 R13 2.77290 0.00001 0.00000 0.00000 0.00000 2.77290 R14 2.05383 0.00000 0.00000 0.00000 0.00000 2.05383 R15 2.06065 0.00000 0.00000 0.00000 0.00000 2.06065 R16 2.05737 0.00000 0.00000 -0.00001 -0.00001 2.05736 R17 2.69448 0.00002 0.00000 0.00010 0.00010 2.69458 R18 1.81825 -0.00001 0.00000 -0.00003 -0.00003 1.81822 R19 2.45333 -0.00003 0.00000 -0.00007 -0.00007 2.45325 A1 1.88982 0.00000 0.00000 0.00001 0.00001 1.88983 A2 1.89880 0.00000 0.00000 -0.00001 -0.00001 1.89879 A3 1.91879 0.00000 0.00000 -0.00001 -0.00001 1.91878 A4 1.89531 0.00000 0.00000 0.00002 0.00002 1.89533 A5 1.92718 0.00000 0.00000 0.00002 0.00002 1.92720 A6 1.93308 0.00000 0.00000 -0.00003 -0.00003 1.93304 A7 1.92122 0.00000 0.00000 -0.00004 -0.00004 1.92118 A8 1.93924 -0.00001 0.00000 -0.00003 -0.00003 1.93921 A9 1.82849 0.00000 0.00000 -0.00002 -0.00002 1.82847 A10 1.91150 0.00000 0.00000 0.00005 0.00005 1.91156 A11 1.87825 0.00000 0.00000 0.00003 0.00003 1.87828 A12 1.98268 0.00001 0.00000 0.00001 0.00001 1.98269 A13 1.90703 0.00000 0.00000 -0.00004 -0.00004 1.90699 A14 1.85549 -0.00001 0.00000 0.00000 0.00000 1.85549 A15 2.02564 0.00002 0.00000 0.00005 0.00005 2.02569 A16 1.87947 0.00000 0.00000 -0.00002 -0.00002 1.87945 A17 1.91502 -0.00001 0.00000 -0.00001 -0.00001 1.91501 A18 1.87504 0.00000 0.00000 0.00001 0.00001 1.87505 A19 1.93167 0.00000 0.00000 0.00001 0.00001 1.93168 A20 2.00150 -0.00001 0.00000 -0.00007 -0.00007 2.00142 A21 1.90288 0.00001 0.00000 0.00006 0.00006 1.90295 A22 1.94763 0.00000 0.00000 0.00001 0.00001 1.94764 A23 1.84071 0.00000 0.00000 0.00000 0.00000 1.84071 A24 1.82901 -0.00001 0.00000 0.00000 0.00000 1.82901 A25 1.91216 0.00000 0.00000 -0.00001 -0.00001 1.91215 A26 1.92117 -0.00001 0.00000 -0.00006 -0.00006 1.92111 A27 1.93654 0.00000 0.00000 0.00006 0.00006 1.93659 A28 1.89612 0.00000 0.00000 0.00000 0.00000 1.89612 A29 1.89898 0.00000 0.00000 0.00000 0.00000 1.89898 A30 1.89825 0.00000 0.00000 0.00001 0.00001 1.89826 A31 1.90136 -0.00003 0.00000 -0.00011 -0.00011 1.90126 A32 1.76561 -0.00002 0.00000 -0.00011 -0.00011 1.76550 A33 1.96060 0.00003 0.00000 0.00008 0.00008 1.96068 D1 -1.13460 0.00000 0.00000 0.00030 0.00030 -1.13430 D2 0.98596 0.00000 0.00000 0.00032 0.00032 0.98628 D3 3.13380 0.00000 0.00000 0.00029 0.00029 3.13409 D4 3.06449 0.00000 0.00000 0.00029 0.00029 3.06478 D5 -1.09813 0.00000 0.00000 0.00030 0.00030 -1.09783 D6 1.04971 0.00000 0.00000 0.00028 0.00028 1.04998 D7 0.96439 0.00000 0.00000 0.00026 0.00026 0.96465 D8 3.08495 0.00000 0.00000 0.00028 0.00028 3.08523 D9 -1.05040 0.00000 0.00000 0.00026 0.00026 -1.05015 D10 0.94022 0.00000 0.00000 0.00009 0.00009 0.94031 D11 -1.08350 0.00000 0.00000 0.00013 0.00013 -1.08337 D12 3.11614 0.00000 0.00000 0.00008 0.00008 3.11622 D13 3.06645 0.00000 0.00000 0.00005 0.00005 3.06650 D14 1.04274 0.00000 0.00000 0.00009 0.00009 1.04283 D15 -1.04081 0.00000 0.00000 0.00005 0.00005 -1.04077 D16 -1.11623 0.00000 0.00000 0.00014 0.00014 -1.11609 D17 -3.13995 0.00000 0.00000 0.00018 0.00018 -3.13977 D18 1.05969 0.00000 0.00000 0.00013 0.00013 1.05982 D19 2.74958 0.00000 0.00000 0.00011 0.00011 2.74968 D20 0.70509 0.00000 0.00000 0.00015 0.00015 0.70524 D21 -1.41409 -0.00001 0.00000 0.00006 0.00006 -1.41404 D22 0.61283 -0.00001 0.00000 -0.00042 -0.00042 0.61241 D23 -1.60929 -0.00001 0.00000 -0.00038 -0.00038 -1.60967 D24 2.62993 0.00000 0.00000 -0.00037 -0.00037 2.62955 D25 2.78465 0.00000 0.00000 -0.00044 -0.00044 2.78421 D26 0.56253 0.00000 0.00000 -0.00040 -0.00040 0.56212 D27 -1.48144 0.00000 0.00000 -0.00039 -0.00039 -1.48184 D28 -1.46005 0.00000 0.00000 -0.00046 -0.00046 -1.46051 D29 2.60101 0.00000 0.00000 -0.00043 -0.00043 2.60059 D30 0.55704 0.00000 0.00000 -0.00042 -0.00042 0.55663 D31 1.03441 0.00000 0.00000 -0.00055 -0.00055 1.03385 D32 -1.04958 0.00000 0.00000 -0.00051 -0.00051 -1.05009 D33 3.13151 0.00000 0.00000 -0.00052 -0.00052 3.13100 D34 -1.17956 0.00000 0.00000 -0.00051 -0.00051 -1.18007 D35 3.01964 0.00000 0.00000 -0.00047 -0.00047 3.01917 D36 0.91755 0.00000 0.00000 -0.00048 -0.00048 0.91707 D37 3.12009 0.00000 0.00000 -0.00052 -0.00052 3.11957 D38 1.03611 0.00000 0.00000 -0.00048 -0.00048 1.03563 D39 -1.06599 0.00000 0.00000 -0.00049 -0.00049 -1.06647 D40 -1.17784 -0.00001 0.00000 -0.00042 -0.00042 -1.17826 D41 0.89697 0.00000 0.00000 -0.00038 -0.00038 0.89659 D42 2.95475 0.00000 0.00000 -0.00037 -0.00037 2.95438 D43 -1.91008 0.00000 0.00000 -0.00027 -0.00027 -1.91035 Item Value Threshold Converged? Maximum Force 0.000033 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001405 0.001800 YES RMS Displacement 0.000320 0.001200 YES Predicted change in Energy=-1.823747D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.089 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0903 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0883 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5183 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0934 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5254 -DE/DX = 0.0 ! ! R7 R(5,16) 1.4294 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0927 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0912 -DE/DX = 0.0 ! ! R10 R(7,10) 1.5236 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0892 -DE/DX = 0.0 ! ! R12 R(10,12) 1.511 -DE/DX = 0.0 ! ! R13 R(10,19) 1.4674 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0868 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0904 -DE/DX = 0.0 ! ! R16 R(12,15) 1.0887 -DE/DX = 0.0 ! ! R17 R(16,17) 1.4259 -DE/DX = 0.0 ! ! R18 R(17,18) 0.9622 -DE/DX = 0.0 ! ! R19 R(19,20) 1.2982 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.2785 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.7931 -DE/DX = 0.0 ! ! A3 A(1,2,5) 109.9384 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.5931 -DE/DX = 0.0 ! ! A5 A(3,2,5) 110.4195 -DE/DX = 0.0 ! ! A6 A(4,2,5) 110.7572 -DE/DX = 0.0 ! ! A7 A(2,5,6) 110.078 -DE/DX = 0.0 ! ! A8 A(2,5,7) 111.1103 -DE/DX = 0.0 ! ! A9 A(2,5,16) 104.7648 -DE/DX = 0.0 ! ! A10 A(6,5,7) 109.5211 -DE/DX = 0.0 ! ! A11 A(6,5,16) 107.6157 -DE/DX = 0.0 ! ! A12 A(7,5,16) 113.5995 -DE/DX = 0.0 ! ! A13 A(5,7,8) 109.2648 -DE/DX = 0.0 ! ! A14 A(5,7,9) 106.3118 -DE/DX = 0.0 ! ! A15 A(5,7,10) 116.0608 -DE/DX = 0.0 ! ! A16 A(8,7,9) 107.6856 -DE/DX = 0.0 ! ! A17 A(8,7,10) 109.7225 -DE/DX = 0.0 ! ! A18 A(9,7,10) 107.4317 -DE/DX = 0.0 ! ! A19 A(7,10,11) 110.6766 -DE/DX = 0.0 ! ! A20 A(7,10,12) 114.6773 -DE/DX = 0.0 ! ! A21 A(7,10,19) 109.0272 -DE/DX = 0.0 ! ! A22 A(11,10,12) 111.5908 -DE/DX = 0.0 ! ! A23 A(11,10,19) 105.4649 -DE/DX = 0.0 ! ! A24 A(12,10,19) 104.7947 -DE/DX = 0.0 ! ! A25 A(10,12,13) 109.5588 -DE/DX = 0.0 ! ! A26 A(10,12,14) 110.0749 -DE/DX = 0.0 ! ! A27 A(10,12,15) 110.9554 -DE/DX = 0.0 ! ! A28 A(13,12,14) 108.6394 -DE/DX = 0.0 ! ! A29 A(13,12,15) 108.8035 -DE/DX = 0.0 ! ! A30 A(14,12,15) 108.7619 -DE/DX = 0.0 ! ! A31 A(5,16,17) 108.94 -DE/DX = 0.0 ! ! A32 A(16,17,18) 101.1621 -DE/DX = 0.0 ! ! A33 A(10,19,20) 112.3342 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) -65.0077 -DE/DX = 0.0 ! ! D2 D(1,2,5,7) 56.4914 -DE/DX = 0.0 ! ! D3 D(1,2,5,16) 179.5534 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) 175.5826 -DE/DX = 0.0 ! ! D5 D(3,2,5,7) -62.9183 -DE/DX = 0.0 ! ! D6 D(3,2,5,16) 60.1437 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 55.2552 -DE/DX = 0.0 ! ! D8 D(4,2,5,7) 176.7543 -DE/DX = 0.0 ! ! D9 D(4,2,5,16) -60.1836 -DE/DX = 0.0 ! ! D10 D(2,5,7,8) 53.8705 -DE/DX = 0.0 ! ! D11 D(2,5,7,9) -62.0799 -DE/DX = 0.0 ! ! D12 D(2,5,7,10) 178.5417 -DE/DX = 0.0 ! ! D13 D(6,5,7,8) 175.6947 -DE/DX = 0.0 ! ! D14 D(6,5,7,9) 59.7443 -DE/DX = 0.0 ! ! D15 D(6,5,7,10) -59.6341 -DE/DX = 0.0 ! ! D16 D(16,5,7,8) -63.9554 -DE/DX = 0.0 ! ! D17 D(16,5,7,9) -179.9058 -DE/DX = 0.0 ! ! D18 D(16,5,7,10) 60.7158 -DE/DX = 0.0 ! ! D19 D(2,5,16,17) 157.5391 -DE/DX = 0.0 ! ! D20 D(6,5,16,17) 40.3987 -DE/DX = 0.0 ! ! D21 D(7,5,16,17) -81.0214 -DE/DX = 0.0 ! ! D22 D(5,7,10,11) 35.1128 -DE/DX = 0.0 ! ! D23 D(5,7,10,12) -92.2056 -DE/DX = 0.0 ! ! D24 D(5,7,10,19) 150.6836 -DE/DX = 0.0 ! ! D25 D(8,7,10,11) 159.5487 -DE/DX = 0.0 ! ! D26 D(8,7,10,12) 32.2303 -DE/DX = 0.0 ! ! D27 D(8,7,10,19) -84.8805 -DE/DX = 0.0 ! ! D28 D(9,7,10,11) -83.6548 -DE/DX = 0.0 ! ! D29 D(9,7,10,12) 149.0269 -DE/DX = 0.0 ! ! D30 D(9,7,10,19) 31.9161 -DE/DX = 0.0 ! ! D31 D(7,10,12,13) 59.2671 -DE/DX = 0.0 ! ! D32 D(7,10,12,14) -60.1364 -DE/DX = 0.0 ! ! D33 D(7,10,12,15) 179.4225 -DE/DX = 0.0 ! ! D34 D(11,10,12,13) -67.5837 -DE/DX = 0.0 ! ! D35 D(11,10,12,14) 173.0128 -DE/DX = 0.0 ! ! D36 D(11,10,12,15) 52.5717 -DE/DX = 0.0 ! ! D37 D(19,10,12,13) 178.768 -DE/DX = 0.0 ! ! D38 D(19,10,12,14) 59.3645 -DE/DX = 0.0 ! ! D39 D(19,10,12,15) -61.0766 -DE/DX = 0.0 ! ! D40 D(7,10,19,20) -67.485 -DE/DX = 0.0 ! ! D41 D(11,10,19,20) 51.3926 -DE/DX = 0.0 ! ! D42 D(12,10,19,20) 169.2946 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 1054 Int= 0 D2E= 0 Chk= 44 Scr= 1 Normal termination of Gaussian 09 at Fri Aug 11 19:34:35 2017.