Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/8108512/Gau-13157.inp" -scrdir="/scratch/8108512/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 13162. 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 15-Nov-2017 ****************************************** %mem=72gb %nprocshared=24 Will use up to 24 processors via shared memory. %chk=24-hp-ss-avtz-15-b69.chk -------------------------------------------------------- # opt=modredundant freq int=ultrafine wb97xd/aug-cc-pvtz -------------------------------------------------------- 1/14=-1,18=120,19=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 6 -2.0855 -1.15346 1.02908 1 -2.44018 -2.18585 0.86537 1 -1.67905 -1.11677 2.04801 1 -2.95395 -0.49128 0.96893 6 -1.06437 -0.76167 0.00846 1 0.02987 1.62191 1.55212 6 0.3729 -1.19997 0.04709 1 0.5225 -2.03336 -0.66253 6 1.41077 -0.12005 -0.31838 1 1.10933 0.39062 -1.24027 6 2.81723 -0.69678 -0.47502 1 2.82594 -1.43371 -1.28517 1 3.53193 0.09548 -0.71655 1 3.14527 -1.19293 0.44573 8 -1.45311 -0.13113 -1.10624 8 -2.0477 1.2065 -0.79691 1 -1.22517 1.70071 -0.59454 1 0.61063 -1.60173 1.04108 8 1.56259 0.87717 0.71133 8 0.41531 1.77727 0.67062 The following ModRedundant input section has been read: B 15 16 F GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1038 estimate D2E/DX2 ! ! R2 R(1,3) 1.0976 estimate D2E/DX2 ! ! R3 R(1,4) 1.0938 estimate D2E/DX2 ! ! R4 R(1,5) 1.496 estimate D2E/DX2 ! ! R5 R(5,7) 1.5031 estimate D2E/DX2 ! ! R6 R(5,15) 1.3384 estimate D2E/DX2 ! ! R7 R(6,20) 0.9745 estimate D2E/DX2 ! ! R8 R(7,8) 1.1048 estimate D2E/DX2 ! ! R9 R(7,9) 1.5417 estimate D2E/DX2 ! ! R10 R(7,18) 1.0982 estimate D2E/DX2 ! ! R11 R(9,10) 1.0961 estimate D2E/DX2 ! ! R12 R(9,11) 1.5282 estimate D2E/DX2 ! ! R13 R(9,19) 1.4414 estimate D2E/DX2 ! ! R14 R(11,12) 1.0952 estimate D2E/DX2 ! ! R15 R(11,13) 1.094 estimate D2E/DX2 ! ! R16 R(11,14) 1.0962 estimate D2E/DX2 ! ! R17 R(15,16) 1.4961 Frozen ! ! R18 R(16,17) 0.9807 estimate D2E/DX2 ! ! R19 R(19,20) 1.4588 estimate D2E/DX2 ! ! A1 A(2,1,3) 106.734 estimate D2E/DX2 ! ! A2 A(2,1,4) 107.635 estimate D2E/DX2 ! ! A3 A(2,1,5) 111.2911 estimate D2E/DX2 ! ! A4 A(3,1,4) 108.9552 estimate D2E/DX2 ! ! A5 A(3,1,5) 111.8282 estimate D2E/DX2 ! ! A6 A(4,1,5) 110.2367 estimate D2E/DX2 ! ! A7 A(1,5,7) 123.9719 estimate D2E/DX2 ! ! A8 A(1,5,15) 119.5618 estimate D2E/DX2 ! ! A9 A(7,5,15) 115.8817 estimate D2E/DX2 ! ! A10 A(5,7,8) 109.4479 estimate D2E/DX2 ! ! A11 A(5,7,9) 115.6805 estimate D2E/DX2 ! ! A12 A(5,7,18) 109.6907 estimate D2E/DX2 ! ! A13 A(8,7,9) 106.5578 estimate D2E/DX2 ! ! A14 A(8,7,18) 106.0274 estimate D2E/DX2 ! ! A15 A(9,7,18) 108.971 estimate D2E/DX2 ! ! A16 A(7,9,10) 109.911 estimate D2E/DX2 ! ! A17 A(7,9,11) 112.3035 estimate D2E/DX2 ! ! A18 A(7,9,19) 112.7151 estimate D2E/DX2 ! ! A19 A(10,9,11) 110.0423 estimate D2E/DX2 ! ! A20 A(10,9,19) 107.9061 estimate D2E/DX2 ! ! A21 A(11,9,19) 103.7323 estimate D2E/DX2 ! ! A22 A(9,11,12) 109.6994 estimate D2E/DX2 ! ! A23 A(9,11,13) 110.523 estimate D2E/DX2 ! ! A24 A(9,11,14) 111.1096 estimate D2E/DX2 ! ! A25 A(12,11,13) 108.5889 estimate D2E/DX2 ! ! A26 A(12,11,14) 108.3258 estimate D2E/DX2 ! ! A27 A(13,11,14) 108.5257 estimate D2E/DX2 ! ! A28 A(5,15,16) 111.3731 estimate D2E/DX2 ! ! A29 A(15,16,17) 99.2001 estimate D2E/DX2 ! ! A30 A(9,19,20) 108.9109 estimate D2E/DX2 ! ! A31 A(6,20,19) 100.8036 estimate D2E/DX2 ! ! D1 D(2,1,5,7) -77.7035 estimate D2E/DX2 ! ! D2 D(2,1,5,15) 93.1576 estimate D2E/DX2 ! ! D3 D(3,1,5,7) 41.5701 estimate D2E/DX2 ! ! D4 D(3,1,5,15) -147.5688 estimate D2E/DX2 ! ! D5 D(4,1,5,7) 162.9427 estimate D2E/DX2 ! ! D6 D(4,1,5,15) -26.1962 estimate D2E/DX2 ! ! D7 D(1,5,7,8) 100.8382 estimate D2E/DX2 ! ! D8 D(1,5,7,9) -138.8215 estimate D2E/DX2 ! ! D9 D(1,5,7,18) -15.0968 estimate D2E/DX2 ! ! D10 D(15,5,7,8) -70.3289 estimate D2E/DX2 ! ! D11 D(15,5,7,9) 50.0114 estimate D2E/DX2 ! ! D12 D(15,5,7,18) 173.7361 estimate D2E/DX2 ! ! D13 D(1,5,15,16) 63.7721 estimate D2E/DX2 ! ! D14 D(7,5,15,16) -124.6464 estimate D2E/DX2 ! ! D15 D(5,7,9,10) -47.9078 estimate D2E/DX2 ! ! D16 D(5,7,9,11) -170.7657 estimate D2E/DX2 ! ! D17 D(5,7,9,19) 72.4986 estimate D2E/DX2 ! ! D18 D(8,7,9,10) 73.9886 estimate D2E/DX2 ! ! D19 D(8,7,9,11) -48.8693 estimate D2E/DX2 ! ! D20 D(8,7,9,19) -165.6049 estimate D2E/DX2 ! ! D21 D(18,7,9,10) -172.008 estimate D2E/DX2 ! ! D22 D(18,7,9,11) 65.1341 estimate D2E/DX2 ! ! D23 D(18,7,9,19) -51.6016 estimate D2E/DX2 ! ! D24 D(7,9,11,12) 61.2814 estimate D2E/DX2 ! ! D25 D(7,9,11,13) -179.0114 estimate D2E/DX2 ! ! D26 D(7,9,11,14) -58.4684 estimate D2E/DX2 ! ! D27 D(10,9,11,12) -61.5025 estimate D2E/DX2 ! ! D28 D(10,9,11,13) 58.2047 estimate D2E/DX2 ! ! D29 D(10,9,11,14) 178.7477 estimate D2E/DX2 ! ! D30 D(19,9,11,12) -176.72 estimate D2E/DX2 ! ! D31 D(19,9,11,13) -57.0128 estimate D2E/DX2 ! ! D32 D(19,9,11,14) 63.5302 estimate D2E/DX2 ! ! D33 D(7,9,19,20) -75.6845 estimate D2E/DX2 ! ! D34 D(10,9,19,20) 45.866 estimate D2E/DX2 ! ! D35 D(11,9,19,20) 162.5914 estimate D2E/DX2 ! ! D36 D(5,15,16,17) 75.1028 estimate D2E/DX2 ! ! D37 D(9,19,20,6) 117.8042 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 97 maximum allowed number of steps= 120. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.085498 -1.153465 1.029077 2 1 0 -2.440180 -2.185846 0.865372 3 1 0 -1.679048 -1.116771 2.048010 4 1 0 -2.953952 -0.491278 0.968930 5 6 0 -1.064373 -0.761665 0.008455 6 1 0 0.029871 1.621906 1.552119 7 6 0 0.372896 -1.199967 0.047087 8 1 0 0.522500 -2.033365 -0.662527 9 6 0 1.410771 -0.120047 -0.318376 10 1 0 1.109328 0.390622 -1.240271 11 6 0 2.817230 -0.696784 -0.475021 12 1 0 2.825937 -1.433712 -1.285168 13 1 0 3.531926 0.095475 -0.716554 14 1 0 3.145275 -1.192928 0.445731 15 8 0 -1.453106 -0.131125 -1.106236 16 8 0 -2.047700 1.206498 -0.796905 17 1 0 -1.225167 1.700706 -0.594537 18 1 0 0.610627 -1.601728 1.041084 19 8 0 1.562586 0.877168 0.711328 20 8 0 0.415310 1.777269 0.670622 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.103816 0.000000 3 H 1.097621 1.766600 0.000000 4 H 1.093765 1.773766 1.783546 0.000000 5 C 1.495952 2.157648 2.159563 2.136851 0.000000 6 H 3.528604 4.590397 3.265986 3.702547 3.043301 7 C 2.647672 3.091107 2.867244 3.524195 1.503111 8 H 3.230697 3.336944 3.610259 4.138285 2.141402 9 C 3.886834 4.527539 4.017490 4.565717 2.577757 10 H 4.212014 4.865278 4.567282 4.708350 2.758996 11 C 5.148554 5.626217 5.172871 5.952627 3.912135 12 H 5.436586 5.737815 5.612969 6.275050 4.154470 13 H 6.013529 6.585815 6.022176 6.726942 4.731415 14 H 5.263348 5.688523 5.084013 6.161706 4.254214 15 O 2.450441 3.013873 3.312373 2.586226 1.338368 16 O 2.984135 3.798053 3.691480 2.611878 2.342905 17 H 3.394493 4.325838 3.889375 3.199675 2.540221 18 H 2.733162 3.111188 2.547880 3.734237 2.139545 19 O 4.187237 5.042610 4.033696 4.726322 3.175015 20 O 3.869332 4.888561 3.828707 4.072741 3.012327 6 7 8 9 10 6 H 0.000000 7 C 3.216482 0.000000 8 H 4.302133 1.104756 0.000000 9 C 2.905174 1.541744 2.137347 0.000000 10 H 3.237087 2.174763 2.560052 1.096148 0.000000 11 C 4.153913 2.549619 2.662216 1.528166 2.164483 12 H 5.020457 2.801241 2.460302 2.159421 2.505386 13 H 4.443114 3.498684 3.686668 2.168938 2.496071 14 H 4.342019 2.800902 2.968757 2.177943 3.081447 15 O 3.512718 2.409743 2.778203 2.970293 2.618445 16 O 3.163349 3.516060 4.137716 3.734934 3.290753 17 H 2.487863 3.373335 4.123378 3.215521 2.753754 18 H 3.315155 1.098161 1.759650 2.164195 3.069648 19 O 1.900205 2.484163 3.382375 1.441449 2.061773 20 O 0.974545 3.042126 4.038528 2.359845 2.460887 11 12 13 14 15 11 C 0.000000 12 H 1.095206 0.000000 13 H 1.093985 1.777683 0.000000 14 H 1.096155 1.776504 1.777748 0.000000 15 O 4.353639 4.476490 5.005371 4.968011 0.000000 16 O 5.233893 5.564301 5.689732 5.853920 1.496149 17 H 4.701406 5.168461 5.022110 5.343785 1.915567 18 H 2.826056 3.216718 3.808382 2.635527 3.321543 19 O 2.336425 3.304878 2.555032 2.619302 3.662594 20 O 3.633546 4.466166 3.803417 4.040465 3.207830 16 17 18 19 20 16 O 0.000000 17 H 0.980691 0.000000 18 H 4.281476 4.117216 0.000000 19 O 3.926498 3.186701 2.675797 0.000000 20 O 2.923326 2.073078 3.404851 1.458794 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 6 0 -2.085498 -1.153465 1.029077 2 1 0 -2.440180 -2.185846 0.865372 3 1 0 -1.679048 -1.116771 2.048010 4 1 0 -2.953952 -0.491278 0.968930 5 6 0 -1.064373 -0.761665 0.008455 6 1 0 0.029871 1.621906 1.552119 7 6 0 0.372896 -1.199967 0.047087 8 1 0 0.522500 -2.033365 -0.662527 9 6 0 1.410771 -0.120047 -0.318376 10 1 0 1.109328 0.390622 -1.240271 11 6 0 2.817230 -0.696783 -0.475021 12 1 0 2.825937 -1.433711 -1.285168 13 1 0 3.531926 0.095476 -0.716554 14 1 0 3.145275 -1.192927 0.445731 15 8 0 -1.453106 -0.131125 -1.106236 16 8 0 -2.047700 1.206498 -0.796905 17 1 0 -1.225167 1.700706 -0.594537 18 1 0 0.610627 -1.601728 1.041084 19 8 0 1.562586 0.877168 0.711328 20 8 0 0.415310 1.777269 0.670622 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1990468 1.1069881 0.9427645 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 502.6149543062 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 = 502.6032240735 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.58D-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) = -497.845771074 A.U. after 18 cycles NFock= 18 Conv=0.73D-08 -V/T= 2.0063 = 0.0000 = 0.0000 = 0.5000 = 0.7614 S= 0.5057 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7614, after 0.7501 ********************************************************************** 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 -- -19.32873 -19.32650 -19.31758 -19.29202 -10.35877 Alpha occ. eigenvalues -- -10.35218 -10.30597 -10.29344 -10.29068 -1.23383 Alpha occ. eigenvalues -- -1.21552 -1.04147 -1.03009 -0.89301 -0.85141 Alpha occ. eigenvalues -- -0.80657 -0.70562 -0.67873 -0.64350 -0.59652 Alpha occ. eigenvalues -- -0.58398 -0.57415 -0.57036 -0.53730 -0.51670 Alpha occ. eigenvalues -- -0.50757 -0.50024 -0.48955 -0.48069 -0.47578 Alpha occ. eigenvalues -- -0.45341 -0.44682 -0.41484 -0.39439 -0.37063 Alpha occ. eigenvalues -- -0.36927 -0.26029 Alpha virt. eigenvalues -- 0.02600 0.03050 0.03685 0.04200 0.04967 Alpha virt. eigenvalues -- 0.05367 0.05543 0.06112 0.06526 0.07556 Alpha virt. eigenvalues -- 0.07882 0.07972 0.08600 0.09388 0.10772 Alpha virt. eigenvalues -- 0.10847 0.11299 0.11984 0.12498 0.12876 Alpha virt. eigenvalues -- 0.13053 0.13526 0.13801 0.14133 0.14822 Alpha virt. eigenvalues -- 0.15197 0.15365 0.15705 0.17476 0.17585 Alpha virt. eigenvalues -- 0.17914 0.18734 0.19242 0.20039 0.20530 Alpha virt. eigenvalues -- 0.20840 0.21435 0.21635 0.21884 0.23066 Alpha virt. eigenvalues -- 0.23428 0.23851 0.24743 0.24984 0.25331 Alpha virt. eigenvalues -- 0.25779 0.26015 0.26805 0.27306 0.27900 Alpha virt. eigenvalues -- 0.28273 0.28557 0.28844 0.29782 0.30051 Alpha virt. eigenvalues -- 0.30847 0.31159 0.32231 0.32825 0.33408 Alpha virt. eigenvalues -- 0.33728 0.34002 0.34115 0.34795 0.35060 Alpha virt. eigenvalues -- 0.35393 0.36043 0.37144 0.37614 0.38085 Alpha virt. eigenvalues -- 0.38305 0.38857 0.39458 0.39657 0.40565 Alpha virt. eigenvalues -- 0.40721 0.41095 0.41169 0.41580 0.42112 Alpha virt. eigenvalues -- 0.42385 0.42667 0.43141 0.43809 0.44347 Alpha virt. eigenvalues -- 0.44782 0.45361 0.46119 0.46259 0.46669 Alpha virt. eigenvalues -- 0.47578 0.47825 0.48233 0.48679 0.49491 Alpha virt. eigenvalues -- 0.49739 0.50480 0.50702 0.51443 0.52012 Alpha virt. eigenvalues -- 0.52256 0.52581 0.53971 0.54506 0.54838 Alpha virt. eigenvalues -- 0.55043 0.55703 0.56200 0.56964 0.57489 Alpha virt. eigenvalues -- 0.57843 0.58173 0.58659 0.59088 0.60922 Alpha virt. eigenvalues -- 0.61629 0.62029 0.62870 0.63697 0.64273 Alpha virt. eigenvalues -- 0.64829 0.65656 0.66396 0.68502 0.68647 Alpha virt. eigenvalues -- 0.69096 0.70394 0.70501 0.70821 0.72899 Alpha virt. eigenvalues -- 0.73348 0.74108 0.75080 0.75823 0.76107 Alpha virt. eigenvalues -- 0.76344 0.77245 0.77975 0.78844 0.79176 Alpha virt. eigenvalues -- 0.80064 0.81207 0.81734 0.82270 0.82597 Alpha virt. eigenvalues -- 0.82842 0.83958 0.84731 0.85582 0.86271 Alpha virt. eigenvalues -- 0.86379 0.86671 0.87688 0.88634 0.88901 Alpha virt. eigenvalues -- 0.89127 0.89300 0.89952 0.91239 0.91455 Alpha virt. eigenvalues -- 0.91687 0.92904 0.93333 0.94286 0.94906 Alpha virt. eigenvalues -- 0.95422 0.96057 0.96303 0.97147 0.97975 Alpha virt. eigenvalues -- 0.98133 0.99313 0.99568 1.00518 1.00875 Alpha virt. eigenvalues -- 1.02338 1.02490 1.03561 1.04302 1.04733 Alpha virt. eigenvalues -- 1.04869 1.05276 1.05579 1.06774 1.07150 Alpha virt. eigenvalues -- 1.08029 1.08718 1.09245 1.09581 1.10789 Alpha virt. eigenvalues -- 1.11080 1.11266 1.12038 1.13120 1.13858 Alpha virt. eigenvalues -- 1.14168 1.15305 1.16057 1.16195 1.16973 Alpha virt. eigenvalues -- 1.18202 1.19228 1.19715 1.20588 1.21158 Alpha virt. eigenvalues -- 1.22284 1.22873 1.23306 1.24133 1.24512 Alpha virt. eigenvalues -- 1.24915 1.26221 1.27381 1.27663 1.28109 Alpha virt. eigenvalues -- 1.28766 1.29163 1.30429 1.30993 1.31935 Alpha virt. eigenvalues -- 1.32400 1.33215 1.34282 1.35425 1.35840 Alpha virt. eigenvalues -- 1.37377 1.38155 1.38453 1.38999 1.40140 Alpha virt. eigenvalues -- 1.41629 1.42546 1.43714 1.44101 1.44935 Alpha virt. eigenvalues -- 1.46217 1.46460 1.47088 1.48556 1.49875 Alpha virt. eigenvalues -- 1.50027 1.50663 1.51131 1.52016 1.52576 Alpha virt. eigenvalues -- 1.53681 1.53815 1.55235 1.55529 1.55837 Alpha virt. eigenvalues -- 1.56785 1.57740 1.57993 1.58646 1.58930 Alpha virt. eigenvalues -- 1.59723 1.60470 1.60707 1.61506 1.61901 Alpha virt. eigenvalues -- 1.63092 1.64277 1.65018 1.65687 1.66928 Alpha virt. eigenvalues -- 1.67100 1.67757 1.68395 1.68944 1.69262 Alpha virt. eigenvalues -- 1.70633 1.71565 1.71957 1.72069 1.73002 Alpha virt. eigenvalues -- 1.74063 1.75658 1.76454 1.77710 1.78965 Alpha virt. eigenvalues -- 1.79703 1.80750 1.81822 1.82444 1.83051 Alpha virt. eigenvalues -- 1.83316 1.84582 1.85337 1.86364 1.87762 Alpha virt. eigenvalues -- 1.88913 1.90012 1.90912 1.91372 1.92792 Alpha virt. eigenvalues -- 1.94105 1.94995 1.95560 1.97014 1.97762 Alpha virt. eigenvalues -- 1.98449 1.99128 2.02332 2.02611 2.03727 Alpha virt. eigenvalues -- 2.04542 2.05795 2.06604 2.07549 2.08467 Alpha virt. eigenvalues -- 2.09767 2.10344 2.10933 2.12725 2.13691 Alpha virt. eigenvalues -- 2.14421 2.14811 2.15691 2.16915 2.17814 Alpha virt. eigenvalues -- 2.20171 2.21557 2.22057 2.23773 2.24211 Alpha virt. eigenvalues -- 2.26255 2.26687 2.27789 2.30696 2.31148 Alpha virt. eigenvalues -- 2.32609 2.34140 2.34978 2.36680 2.37123 Alpha virt. eigenvalues -- 2.38379 2.40143 2.40863 2.42612 2.43852 Alpha virt. eigenvalues -- 2.45947 2.47332 2.48186 2.49360 2.51314 Alpha virt. eigenvalues -- 2.52058 2.52774 2.54310 2.55616 2.58687 Alpha virt. eigenvalues -- 2.59437 2.60854 2.63412 2.64099 2.66645 Alpha virt. eigenvalues -- 2.67960 2.68625 2.70312 2.73151 2.73846 Alpha virt. eigenvalues -- 2.74272 2.76341 2.78663 2.79157 2.79898 Alpha virt. eigenvalues -- 2.82461 2.83230 2.86581 2.88182 2.89737 Alpha virt. eigenvalues -- 2.92338 2.92789 2.94080 2.97314 2.98849 Alpha virt. eigenvalues -- 2.99981 3.04510 3.06280 3.07834 3.09109 Alpha virt. eigenvalues -- 3.11026 3.11838 3.15540 3.16078 3.17548 Alpha virt. eigenvalues -- 3.19641 3.20797 3.22272 3.23082 3.25775 Alpha virt. eigenvalues -- 3.26804 3.27718 3.29063 3.31530 3.33526 Alpha virt. eigenvalues -- 3.33839 3.34821 3.35448 3.39504 3.40822 Alpha virt. eigenvalues -- 3.41674 3.42482 3.44074 3.44449 3.46357 Alpha virt. eigenvalues -- 3.47532 3.48444 3.49078 3.49696 3.50735 Alpha virt. eigenvalues -- 3.53304 3.54153 3.54886 3.56091 3.58139 Alpha virt. eigenvalues -- 3.59497 3.60702 3.62923 3.63620 3.65380 Alpha virt. eigenvalues -- 3.66080 3.67970 3.69091 3.70230 3.71196 Alpha virt. eigenvalues -- 3.72491 3.73328 3.74126 3.77288 3.77615 Alpha virt. eigenvalues -- 3.78209 3.80062 3.82276 3.85442 3.85758 Alpha virt. eigenvalues -- 3.86454 3.87832 3.89604 3.90748 3.90767 Alpha virt. eigenvalues -- 3.92121 3.93083 3.95089 3.95497 3.97030 Alpha virt. eigenvalues -- 3.99272 3.99968 4.00463 4.01292 4.03020 Alpha virt. eigenvalues -- 4.04425 4.04648 4.08326 4.09825 4.10341 Alpha virt. eigenvalues -- 4.11716 4.13145 4.13782 4.14523 4.16279 Alpha virt. eigenvalues -- 4.17474 4.18081 4.20187 4.22159 4.22875 Alpha virt. eigenvalues -- 4.24555 4.26016 4.26300 4.28114 4.30832 Alpha virt. eigenvalues -- 4.31674 4.33088 4.35820 4.36520 4.37238 Alpha virt. eigenvalues -- 4.38199 4.40196 4.41466 4.44441 4.44716 Alpha virt. eigenvalues -- 4.46024 4.48867 4.49525 4.50778 4.51589 Alpha virt. eigenvalues -- 4.53725 4.54183 4.55856 4.57486 4.57811 Alpha virt. eigenvalues -- 4.58858 4.61065 4.61816 4.63463 4.64195 Alpha virt. eigenvalues -- 4.66901 4.67879 4.68836 4.70137 4.72387 Alpha virt. eigenvalues -- 4.74927 4.75878 4.78154 4.79063 4.82678 Alpha virt. eigenvalues -- 4.84836 4.86538 4.89429 4.90180 4.92446 Alpha virt. eigenvalues -- 4.93458 4.95292 4.97743 4.98720 4.99080 Alpha virt. eigenvalues -- 5.00769 5.01574 5.05300 5.06776 5.07647 Alpha virt. eigenvalues -- 5.07821 5.11168 5.13119 5.13531 5.16399 Alpha virt. eigenvalues -- 5.17019 5.17368 5.18759 5.20217 5.20988 Alpha virt. eigenvalues -- 5.21577 5.23524 5.24801 5.27954 5.29919 Alpha virt. eigenvalues -- 5.31724 5.32563 5.35466 5.37751 5.39659 Alpha virt. eigenvalues -- 5.42765 5.45989 5.49522 5.49713 5.52140 Alpha virt. eigenvalues -- 5.53660 5.55125 5.57442 5.61511 5.62826 Alpha virt. eigenvalues -- 5.65417 5.74896 5.76013 5.79931 5.82017 Alpha virt. eigenvalues -- 5.86726 5.87849 5.89790 5.91068 5.92560 Alpha virt. eigenvalues -- 5.96733 6.00447 6.03025 6.05568 6.10137 Alpha virt. eigenvalues -- 6.17525 6.24684 6.30396 6.33948 6.38218 Alpha virt. eigenvalues -- 6.41829 6.43263 6.46885 6.49211 6.50553 Alpha virt. eigenvalues -- 6.52066 6.53809 6.55396 6.56252 6.61113 Alpha virt. eigenvalues -- 6.62186 6.62953 6.64046 6.67245 6.71066 Alpha virt. eigenvalues -- 6.73481 6.75397 6.79479 6.82347 6.84062 Alpha virt. eigenvalues -- 6.88191 6.89851 6.90424 6.94805 6.95477 Alpha virt. eigenvalues -- 6.97703 6.98568 7.00910 7.02472 7.03453 Alpha virt. eigenvalues -- 7.06945 7.11458 7.14114 7.16357 7.18354 Alpha virt. eigenvalues -- 7.19600 7.22863 7.27890 7.32787 7.43169 Alpha virt. eigenvalues -- 7.45011 7.53524 7.56314 7.65996 7.72201 Alpha virt. eigenvalues -- 7.74957 7.84890 8.05376 8.14094 8.30636 Alpha virt. eigenvalues -- 8.37095 14.43659 14.72843 15.42864 15.84545 Alpha virt. eigenvalues -- 16.33122 17.12340 17.49536 18.02343 19.77664 Beta occ. eigenvalues -- -19.32841 -19.32647 -19.31699 -19.28687 -10.35826 Beta occ. eigenvalues -- -10.34194 -10.30671 -10.29342 -10.29129 -1.23327 Beta occ. eigenvalues -- -1.20633 -1.03708 -1.02014 -0.88846 -0.84483 Beta occ. eigenvalues -- -0.80467 -0.70169 -0.66393 -0.64276 -0.58595 Beta occ. eigenvalues -- -0.57908 -0.56798 -0.56383 -0.52701 -0.51094 Beta occ. eigenvalues -- -0.50341 -0.49469 -0.48702 -0.47564 -0.47280 Beta occ. eigenvalues -- -0.45265 -0.44335 -0.41335 -0.38489 -0.36640 Beta occ. eigenvalues -- -0.36358 Beta virt. eigenvalues -- 0.00771 0.02835 0.03276 0.04007 0.04430 Beta virt. eigenvalues -- 0.05264 0.05655 0.05843 0.06458 0.06822 Beta virt. eigenvalues -- 0.07887 0.08125 0.08331 0.09598 0.10098 Beta virt. eigenvalues -- 0.10951 0.11087 0.11537 0.12164 0.12648 Beta virt. eigenvalues -- 0.13035 0.13304 0.13737 0.13984 0.14337 Beta virt. eigenvalues -- 0.15008 0.15339 0.15596 0.15814 0.17684 Beta virt. eigenvalues -- 0.17767 0.18191 0.18889 0.19429 0.20239 Beta virt. eigenvalues -- 0.20739 0.20985 0.21639 0.21789 0.22216 Beta virt. eigenvalues -- 0.23403 0.23584 0.24075 0.24961 0.25399 Beta virt. eigenvalues -- 0.25561 0.25938 0.26169 0.26905 0.27802 Beta virt. eigenvalues -- 0.28019 0.28597 0.28802 0.29158 0.30043 Beta virt. eigenvalues -- 0.30327 0.31101 0.31378 0.32381 0.32925 Beta virt. eigenvalues -- 0.33682 0.33951 0.34113 0.34236 0.34989 Beta virt. eigenvalues -- 0.35243 0.35704 0.36317 0.37254 0.37913 Beta virt. eigenvalues -- 0.38187 0.38631 0.39042 0.39677 0.39848 Beta virt. eigenvalues -- 0.40811 0.40996 0.41193 0.41335 0.41727 Beta virt. eigenvalues -- 0.42236 0.42642 0.42855 0.43322 0.44309 Beta virt. eigenvalues -- 0.44591 0.44932 0.45466 0.46279 0.46429 Beta virt. eigenvalues -- 0.46843 0.47749 0.47965 0.48408 0.48842 Beta virt. eigenvalues -- 0.49698 0.49895 0.50678 0.50929 0.51618 Beta virt. eigenvalues -- 0.52066 0.52437 0.52774 0.54143 0.54608 Beta virt. eigenvalues -- 0.55004 0.55219 0.55976 0.56340 0.57174 Beta virt. eigenvalues -- 0.57741 0.57917 0.58354 0.58715 0.59165 Beta virt. eigenvalues -- 0.61132 0.61825 0.62253 0.63024 0.63768 Beta virt. eigenvalues -- 0.64499 0.64954 0.65828 0.66564 0.68583 Beta virt. eigenvalues -- 0.68716 0.69262 0.70464 0.70594 0.70922 Beta virt. eigenvalues -- 0.73091 0.73454 0.74176 0.75139 0.75914 Beta virt. eigenvalues -- 0.76173 0.76527 0.77404 0.78074 0.78924 Beta virt. eigenvalues -- 0.79331 0.80198 0.81316 0.81824 0.82435 Beta virt. eigenvalues -- 0.82733 0.82971 0.84111 0.84831 0.85752 Beta virt. eigenvalues -- 0.86428 0.86549 0.86786 0.87777 0.88863 Beta virt. eigenvalues -- 0.89043 0.89210 0.89458 0.90045 0.91410 Beta virt. eigenvalues -- 0.91629 0.91775 0.93111 0.93390 0.94349 Beta virt. eigenvalues -- 0.94978 0.95498 0.96101 0.96392 0.97238 Beta virt. eigenvalues -- 0.98042 0.98230 0.99483 0.99705 1.00583 Beta virt. eigenvalues -- 1.01069 1.02390 1.02690 1.03629 1.04420 Beta virt. eigenvalues -- 1.04862 1.05032 1.05420 1.05771 1.06839 Beta virt. eigenvalues -- 1.07236 1.08296 1.08769 1.09382 1.09632 Beta virt. eigenvalues -- 1.10898 1.11173 1.11410 1.12079 1.13231 Beta virt. eigenvalues -- 1.13992 1.14227 1.15423 1.16139 1.16276 Beta virt. eigenvalues -- 1.17169 1.18290 1.19257 1.19817 1.20647 Beta virt. eigenvalues -- 1.21238 1.22326 1.22933 1.23341 1.24177 Beta virt. eigenvalues -- 1.24605 1.24983 1.26335 1.27414 1.27773 Beta virt. eigenvalues -- 1.28172 1.28824 1.29366 1.30537 1.31107 Beta virt. eigenvalues -- 1.32033 1.32506 1.33318 1.34422 1.35487 Beta virt. eigenvalues -- 1.36064 1.37619 1.38279 1.38609 1.39138 Beta virt. eigenvalues -- 1.40248 1.41775 1.42645 1.43895 1.44197 Beta virt. eigenvalues -- 1.45079 1.46266 1.46541 1.47239 1.48764 Beta virt. eigenvalues -- 1.49954 1.50117 1.50789 1.51209 1.52267 Beta virt. eigenvalues -- 1.52720 1.53892 1.53953 1.55405 1.55608 Beta virt. eigenvalues -- 1.55953 1.56911 1.57845 1.58195 1.58705 Beta virt. eigenvalues -- 1.59037 1.59849 1.60605 1.60877 1.61623 Beta virt. eigenvalues -- 1.61994 1.63233 1.64487 1.65089 1.65814 Beta virt. eigenvalues -- 1.67080 1.67274 1.68202 1.68503 1.69212 Beta virt. eigenvalues -- 1.69566 1.70802 1.71601 1.72032 1.72251 Beta virt. eigenvalues -- 1.73307 1.74127 1.75738 1.76574 1.77789 Beta virt. eigenvalues -- 1.79029 1.79788 1.80867 1.82051 1.82549 Beta virt. eigenvalues -- 1.83227 1.83497 1.84720 1.85449 1.86647 Beta virt. eigenvalues -- 1.87920 1.89069 1.90295 1.91127 1.91450 Beta virt. eigenvalues -- 1.93023 1.94345 1.95398 1.95811 1.97216 Beta virt. eigenvalues -- 1.98094 1.98584 1.99290 2.02541 2.02844 Beta virt. eigenvalues -- 2.03884 2.04772 2.05884 2.06677 2.07719 Beta virt. eigenvalues -- 2.08693 2.09920 2.10427 2.11026 2.12884 Beta virt. eigenvalues -- 2.13725 2.14641 2.14907 2.15845 2.17030 Beta virt. eigenvalues -- 2.17966 2.20497 2.21664 2.22174 2.23861 Beta virt. eigenvalues -- 2.24455 2.26391 2.26863 2.27952 2.30839 Beta virt. eigenvalues -- 2.31594 2.32793 2.34405 2.35114 2.36882 Beta virt. eigenvalues -- 2.37276 2.38588 2.40287 2.41147 2.42772 Beta virt. eigenvalues -- 2.44010 2.46066 2.47572 2.48405 2.49562 Beta virt. eigenvalues -- 2.51467 2.52286 2.53070 2.54493 2.55826 Beta virt. eigenvalues -- 2.58861 2.59619 2.61206 2.63732 2.64243 Beta virt. eigenvalues -- 2.66830 2.68169 2.68773 2.70549 2.73394 Beta virt. eigenvalues -- 2.73983 2.74500 2.76628 2.78905 2.79389 Beta virt. eigenvalues -- 2.80111 2.82646 2.83431 2.86822 2.88567 Beta virt. eigenvalues -- 2.90110 2.92800 2.93298 2.94290 2.97641 Beta virt. eigenvalues -- 2.99177 3.00259 3.05304 3.06679 3.08129 Beta virt. eigenvalues -- 3.09363 3.11367 3.12462 3.15644 3.16258 Beta virt. eigenvalues -- 3.17983 3.20229 3.21239 3.22681 3.23516 Beta virt. eigenvalues -- 3.25911 3.27146 3.28209 3.29324 3.32454 Beta virt. eigenvalues -- 3.33799 3.34396 3.35345 3.35872 3.39872 Beta virt. eigenvalues -- 3.41160 3.41960 3.42799 3.44547 3.44959 Beta virt. eigenvalues -- 3.46651 3.47829 3.48615 3.49455 3.50164 Beta virt. eigenvalues -- 3.50862 3.53587 3.54755 3.55241 3.56335 Beta virt. eigenvalues -- 3.58466 3.59706 3.60941 3.63599 3.64559 Beta virt. eigenvalues -- 3.65717 3.66418 3.68235 3.69721 3.70466 Beta virt. eigenvalues -- 3.71387 3.72605 3.74260 3.74623 3.77631 Beta virt. eigenvalues -- 3.78308 3.79535 3.80656 3.82779 3.86011 Beta virt. eigenvalues -- 3.86633 3.86891 3.88342 3.89812 3.90920 Beta virt. eigenvalues -- 3.91820 3.92609 3.93311 3.95255 3.95889 Beta virt. eigenvalues -- 3.97607 3.99659 4.00230 4.00734 4.01564 Beta virt. eigenvalues -- 4.03428 4.04580 4.05004 4.08569 4.10109 Beta virt. eigenvalues -- 4.10557 4.12097 4.13411 4.14463 4.15029 Beta virt. eigenvalues -- 4.16633 4.17970 4.18472 4.20394 4.22586 Beta virt. eigenvalues -- 4.23202 4.25111 4.26304 4.26788 4.28311 Beta virt. eigenvalues -- 4.31445 4.32030 4.33530 4.36298 4.36928 Beta virt. eigenvalues -- 4.37524 4.38442 4.40411 4.41742 4.44585 Beta virt. eigenvalues -- 4.45005 4.46337 4.49105 4.49791 4.51190 Beta virt. eigenvalues -- 4.51832 4.53913 4.54566 4.56033 4.57769 Beta virt. eigenvalues -- 4.58052 4.59259 4.61216 4.61986 4.63887 Beta virt. eigenvalues -- 4.64597 4.67041 4.68254 4.69109 4.70376 Beta virt. eigenvalues -- 4.72633 4.75163 4.76109 4.78460 4.79302 Beta virt. eigenvalues -- 4.82957 4.85099 4.86792 4.89640 4.90440 Beta virt. eigenvalues -- 4.92598 4.93723 4.95444 4.98048 4.98982 Beta virt. eigenvalues -- 4.99264 5.00961 5.01868 5.05526 5.07047 Beta virt. eigenvalues -- 5.07903 5.08111 5.11449 5.13444 5.13865 Beta virt. eigenvalues -- 5.16585 5.17211 5.17633 5.19053 5.20377 Beta virt. eigenvalues -- 5.21280 5.21873 5.23737 5.25135 5.28081 Beta virt. eigenvalues -- 5.30036 5.31929 5.32809 5.35731 5.37900 Beta virt. eigenvalues -- 5.39867 5.43002 5.46316 5.49720 5.49922 Beta virt. eigenvalues -- 5.52378 5.53959 5.55225 5.57868 5.61576 Beta virt. eigenvalues -- 5.63044 5.65692 5.75219 5.76270 5.80066 Beta virt. eigenvalues -- 5.82131 5.86860 5.88128 5.89850 5.91248 Beta virt. eigenvalues -- 5.92651 5.96905 6.00722 6.03116 6.05862 Beta virt. eigenvalues -- 6.10530 6.17563 6.24879 6.30467 6.34477 Beta virt. eigenvalues -- 6.38308 6.41914 6.43693 6.47461 6.49429 Beta virt. eigenvalues -- 6.50694 6.52099 6.53986 6.55848 6.56738 Beta virt. eigenvalues -- 6.61313 6.62247 6.63063 6.64409 6.67365 Beta virt. eigenvalues -- 6.71200 6.73557 6.75604 6.79539 6.82792 Beta virt. eigenvalues -- 6.84199 6.88719 6.90063 6.90513 6.95232 Beta virt. eigenvalues -- 6.95638 6.98284 6.98826 7.01303 7.02789 Beta virt. eigenvalues -- 7.04141 7.07201 7.11638 7.14609 7.16862 Beta virt. eigenvalues -- 7.18600 7.20085 7.23236 7.28613 7.32973 Beta virt. eigenvalues -- 7.43567 7.45113 7.53698 7.56844 7.66353 Beta virt. eigenvalues -- 7.72342 7.75434 7.84904 8.05997 8.14148 Beta virt. eigenvalues -- 8.31320 8.37172 14.43957 14.73019 15.43627 Beta virt. eigenvalues -- 15.84610 16.34170 17.12345 17.49602 18.02371 Beta virt. eigenvalues -- 19.78015 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.205182 0.411588 0.380024 0.393460 -0.437601 0.000221 2 H 0.411588 0.389187 -0.004240 0.000278 -0.059291 0.000815 3 H 0.380024 -0.004240 0.375187 0.003354 0.017542 -0.001821 4 H 0.393460 0.000278 0.003354 0.326150 -0.018498 -0.000043 5 C -0.437601 -0.059291 0.017542 -0.018498 6.538182 -0.007598 6 H 0.000221 0.000815 -0.001821 -0.000043 -0.007598 0.554087 7 C 0.004950 -0.011912 -0.004546 -0.000839 -0.312617 0.023427 8 H -0.018908 0.005638 -0.000351 -0.001434 -0.131881 0.000261 9 C -0.032584 0.001227 0.006035 -0.002422 0.062172 -0.021950 10 H -0.003750 0.000358 0.000200 -0.000491 0.004580 0.004662 11 C 0.006771 0.000223 0.001603 0.000562 -0.023686 -0.001126 12 H -0.000075 -0.000017 -0.000166 0.000082 0.000399 0.000210 13 H 0.000587 0.000008 0.000061 0.000054 -0.003053 -0.000172 14 H 0.000240 -0.000043 0.000677 -0.000059 0.007442 -0.001294 15 O 0.102711 -0.012142 -0.002385 -0.003245 -0.454488 0.001853 16 O -0.036661 -0.002808 -0.003013 0.006216 -0.043328 0.003171 17 H -0.007290 -0.000060 -0.000612 -0.001123 0.016019 0.001051 18 H 0.008647 -0.002636 -0.015192 0.001096 -0.065237 0.006958 19 O -0.001131 -0.001260 0.000467 0.000741 0.010103 0.030120 20 O -0.004750 0.002497 -0.004099 -0.001050 -0.050136 0.213508 7 8 9 10 11 12 1 C 0.004950 -0.018908 -0.032584 -0.003750 0.006771 -0.000075 2 H -0.011912 0.005638 0.001227 0.000358 0.000223 -0.000017 3 H -0.004546 -0.000351 0.006035 0.000200 0.001603 -0.000166 4 H -0.000839 -0.001434 -0.002422 -0.000491 0.000562 0.000082 5 C -0.312617 -0.131881 0.062172 0.004580 -0.023686 0.000399 6 H 0.023427 0.000261 -0.021950 0.004662 -0.001126 0.000210 7 C 6.041340 0.402211 -0.114452 0.012356 0.028659 0.005212 8 H 0.402211 0.456398 0.028066 0.003144 0.017974 -0.010545 9 C -0.114452 0.028066 5.727802 0.370040 -0.399723 -0.006999 10 H 0.012356 0.003144 0.370040 0.499271 -0.131731 -0.007781 11 C 0.028659 0.017974 -0.399723 -0.131731 6.417435 0.399874 12 H 0.005212 -0.010545 -0.006999 -0.007781 0.399874 0.355251 13 H 0.007886 0.003620 -0.046636 -0.016443 0.429568 -0.002884 14 H -0.035742 0.006429 -0.035216 -0.005461 0.423673 -0.009289 15 O 0.099261 0.001689 0.012883 0.011811 -0.000810 -0.001805 16 O -0.025642 -0.002618 -0.000584 0.004222 -0.000545 0.000174 17 H -0.006786 -0.000751 0.006373 0.004278 0.000003 0.000016 18 H 0.451552 -0.058768 -0.118903 0.011484 -0.058639 0.001233 19 O 0.118110 -0.005079 -0.195659 -0.046821 0.038882 -0.008112 20 O -0.001186 0.000519 -0.022204 -0.030310 0.000339 0.002004 13 14 15 16 17 18 1 C 0.000587 0.000240 0.102711 -0.036661 -0.007290 0.008647 2 H 0.000008 -0.000043 -0.012142 -0.002808 -0.000060 -0.002636 3 H 0.000061 0.000677 -0.002385 -0.003013 -0.000612 -0.015192 4 H 0.000054 -0.000059 -0.003245 0.006216 -0.001123 0.001096 5 C -0.003053 0.007442 -0.454488 -0.043328 0.016019 -0.065237 6 H -0.000172 -0.001294 0.001853 0.003171 0.001051 0.006958 7 C 0.007886 -0.035742 0.099261 -0.025642 -0.006786 0.451552 8 H 0.003620 0.006429 0.001689 -0.002618 -0.000751 -0.058768 9 C -0.046636 -0.035216 0.012883 -0.000584 0.006373 -0.118903 10 H -0.016443 -0.005461 0.011811 0.004222 0.004278 0.011484 11 C 0.429568 0.423673 -0.000810 -0.000545 0.000003 -0.058639 12 H -0.002884 -0.009289 -0.001805 0.000174 0.000016 0.001233 13 H 0.381400 -0.012333 0.000477 -0.000167 -0.000137 -0.001362 14 H -0.012333 0.416061 0.000672 -0.000084 0.000042 -0.031237 15 O 0.000477 0.000672 9.075030 -0.185711 0.021307 -0.005281 16 O -0.000167 -0.000084 -0.185711 8.529634 0.197189 0.004476 17 H -0.000137 0.000042 0.021307 0.197189 0.469830 0.001985 18 H -0.001362 -0.031237 -0.005281 0.004476 0.001985 0.601022 19 O 0.011139 0.024984 0.012385 -0.002897 0.001744 0.017927 20 O -0.003461 -0.004678 -0.002285 -0.012995 -0.020127 0.005308 19 20 1 C -0.001131 -0.004750 2 H -0.001260 0.002497 3 H 0.000467 -0.004099 4 H 0.000741 -0.001050 5 C 0.010103 -0.050136 6 H 0.030120 0.213508 7 C 0.118110 -0.001186 8 H -0.005079 0.000519 9 C -0.195659 -0.022204 10 H -0.046821 -0.030310 11 C 0.038882 0.000339 12 H -0.008112 0.002004 13 H 0.011139 -0.003461 14 H 0.024984 -0.004678 15 O 0.012385 -0.002285 16 O -0.002897 -0.012995 17 H 0.001744 -0.020127 18 H 0.017927 0.005308 19 O 8.725523 -0.184756 20 O -0.184756 8.401432 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C -0.011822 0.014611 -0.002214 0.006586 -0.094226 0.000331 2 H 0.014611 0.022692 0.000554 0.000355 -0.002821 -0.000056 3 H -0.002214 0.000554 0.005100 -0.000169 -0.005250 0.000001 4 H 0.006586 0.000355 -0.000169 0.003017 -0.004872 0.000037 5 C -0.094226 -0.002821 -0.005250 -0.004872 1.095403 0.001667 6 H 0.000331 -0.000056 0.000001 0.000037 0.001667 -0.001339 7 C 0.048539 0.005313 0.000898 0.003249 -0.121405 0.000426 8 H 0.007850 -0.000225 0.000925 0.000332 -0.037737 -0.000065 9 C -0.006748 -0.000828 0.000934 -0.000344 0.017743 -0.000637 10 H 0.000711 0.000116 0.000018 0.000065 -0.007081 -0.000359 11 C -0.001713 -0.000079 -0.000067 -0.000025 0.004301 -0.000095 12 H 0.000016 -0.000005 0.000015 -0.000011 0.000053 0.000007 13 H -0.000099 -0.000016 -0.000014 0.000002 0.000135 -0.000001 14 H -0.000041 0.000029 -0.000043 0.000004 0.000489 0.000001 15 O 0.019161 -0.000191 -0.001107 0.006646 -0.016907 0.000128 16 O -0.017537 0.000493 0.000227 -0.004147 0.004013 -0.000249 17 H -0.000901 0.000072 0.000226 -0.000186 0.001142 -0.000125 18 H -0.001474 0.000346 0.000619 -0.000203 -0.002379 -0.000155 19 O 0.001601 0.000020 -0.000185 0.000199 0.001866 -0.000108 20 O -0.002776 0.000065 -0.000030 -0.000536 -0.015124 0.001590 7 8 9 10 11 12 1 C 0.048539 0.007850 -0.006748 0.000711 -0.001713 0.000016 2 H 0.005313 -0.000225 -0.000828 0.000116 -0.000079 -0.000005 3 H 0.000898 0.000925 0.000934 0.000018 -0.000067 0.000015 4 H 0.003249 0.000332 -0.000344 0.000065 -0.000025 -0.000011 5 C -0.121405 -0.037737 0.017743 -0.007081 0.004301 0.000053 6 H 0.000426 -0.000065 -0.000637 -0.000359 -0.000095 0.000007 7 C -0.005680 0.052751 -0.031192 0.010971 -0.009200 0.000638 8 H 0.052751 0.053538 -0.014800 0.005051 -0.005162 -0.000379 9 C -0.031192 -0.014800 0.063503 -0.007635 -0.001053 0.000000 10 H 0.010971 0.005051 -0.007635 0.006777 -0.004830 0.000539 11 C -0.009200 -0.005162 -0.001053 -0.004830 0.014521 -0.001057 12 H 0.000638 -0.000379 0.000000 0.000539 -0.001057 -0.001548 13 H -0.000338 -0.000527 -0.002760 -0.000516 0.002859 -0.000779 14 H -0.000989 0.000576 -0.000183 -0.000103 -0.000410 0.000455 15 O 0.010120 0.000967 0.003287 -0.001152 0.000742 -0.000056 16 O -0.023928 -0.001998 0.005300 -0.002397 0.001080 0.000093 17 H -0.002372 -0.000337 0.000454 0.000639 0.000286 0.000013 18 H -0.008576 -0.006014 0.009246 -0.002677 0.002904 0.000469 19 O 0.006885 0.002112 -0.008095 0.001442 -0.000424 -0.000013 20 O -0.003529 -0.000939 0.003918 -0.004262 0.001807 0.000083 13 14 15 16 17 18 1 C -0.000099 -0.000041 0.019161 -0.017537 -0.000901 -0.001474 2 H -0.000016 0.000029 -0.000191 0.000493 0.000072 0.000346 3 H -0.000014 -0.000043 -0.001107 0.000227 0.000226 0.000619 4 H 0.000002 0.000004 0.006646 -0.004147 -0.000186 -0.000203 5 C 0.000135 0.000489 -0.016907 0.004013 0.001142 -0.002379 6 H -0.000001 0.000001 0.000128 -0.000249 -0.000125 -0.000155 7 C -0.000338 -0.000989 0.010120 -0.023928 -0.002372 -0.008576 8 H -0.000527 0.000576 0.000967 -0.001998 -0.000337 -0.006014 9 C -0.002760 -0.000183 0.003287 0.005300 0.000454 0.009246 10 H -0.000516 -0.000103 -0.001152 -0.002397 0.000639 -0.002677 11 C 0.002859 -0.000410 0.000742 0.001080 0.000286 0.002904 12 H -0.000779 0.000455 -0.000056 0.000093 0.000013 0.000469 13 H 0.000673 0.000090 0.000094 0.000074 0.000007 0.000582 14 H 0.000090 0.000573 -0.000060 -0.000020 0.000022 -0.000474 15 O 0.000094 -0.000060 0.076152 -0.117003 -0.004940 0.000682 16 O 0.000074 -0.000020 -0.117003 0.320644 0.013830 0.000766 17 H 0.000007 0.000022 -0.004940 0.013830 -0.010719 0.000276 18 H 0.000582 -0.000474 0.000682 0.000766 0.000276 0.002763 19 O 0.000403 0.000104 0.000523 -0.001951 -0.000113 -0.000978 20 O 0.000150 -0.000189 -0.004961 0.006485 0.000605 0.000060 19 20 1 C 0.001601 -0.002776 2 H 0.000020 0.000065 3 H -0.000185 -0.000030 4 H 0.000199 -0.000536 5 C 0.001866 -0.015124 6 H -0.000108 0.001590 7 C 0.006885 -0.003529 8 H 0.002112 -0.000939 9 C -0.008095 0.003918 10 H 0.001442 -0.004262 11 C -0.000424 0.001807 12 H -0.000013 0.000083 13 H 0.000403 0.000150 14 H 0.000104 -0.000189 15 O 0.000523 -0.004961 16 O -0.001951 0.006485 17 H -0.000113 0.000605 18 H -0.000978 0.000060 19 O 0.002827 -0.002430 20 O -0.002430 0.019324 Mulliken charges and spin densities: 1 2 1 C -0.971630 -0.040144 2 H 0.282591 0.040445 3 H 0.251274 0.000437 4 H 0.297211 0.009998 5 C 0.950976 0.819011 6 H 0.193657 0.000997 7 C -0.681242 -0.067417 8 H 0.304388 0.055917 9 C 0.782735 0.030108 10 H 0.316382 -0.004684 11 C -1.149306 0.004384 12 H 0.283218 -0.001467 13 H 0.251848 0.000020 14 H 0.255217 -0.000170 15 O -0.671928 -0.027874 16 O -0.428029 0.183775 17 H 0.317049 -0.002119 18 H 0.245568 -0.004217 19 O -0.546410 0.003685 20 O -0.283569 -0.000689 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.140554 0.010737 5 C 0.950976 0.819011 7 C -0.131286 -0.015716 9 C 1.099118 0.025424 11 C -0.359023 0.002767 15 O -0.671928 -0.027874 16 O -0.110981 0.181656 19 O -0.546410 0.003685 20 O -0.089912 0.000309 Electronic spatial extent (au): = 1370.8202 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.5525 Y= -1.9173 Z= 1.8893 Tot= 3.1074 Quadrupole moment (field-independent basis, Debye-Ang): XX= -58.7880 YY= -53.8936 ZZ= -53.7121 XY= -0.8833 XZ= -6.9776 YZ= 1.2311 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.3235 YY= 1.5710 ZZ= 1.7525 XY= -0.8833 XZ= -6.9776 YZ= 1.2311 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 9.3530 YYY= 11.5305 ZZZ= 8.4651 XYY= -5.5020 XXY= -7.2075 XXZ= 3.1565 XZZ= 2.6628 YZZ= 7.7412 YYZ= 0.8649 XYZ= -4.0857 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1056.3003 YYYY= -442.6541 ZZZZ= -239.2199 XXXY= 13.7032 XXXZ= -11.0217 YYYX= -8.6093 YYYZ= 9.4358 ZZZX= 6.4812 ZZZY= 16.5037 XXYY= -254.9226 XXZZ= -227.1741 YYZZ= -105.7694 XXYZ= 2.1911 YYXZ= -2.3777 ZZXY= -2.3906 N-N= 5.026032240735D+02 E-N=-2.172331972840D+03 KE= 4.947377442689D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.02015 -22.65154 -8.08263 -7.55574 2 H(1) 0.02345 104.80334 37.39644 34.95863 3 H(1) 0.00701 31.31556 11.17417 10.44575 4 H(1) 0.00348 15.56580 5.55426 5.19219 5 C(13) 0.03326 37.38571 13.34015 12.47053 6 H(1) -0.00018 -0.81649 -0.29135 -0.27235 7 C(13) -0.02408 -27.07105 -9.65962 -9.02993 8 H(1) 0.02188 97.81887 34.90420 32.62886 9 C(13) 0.01818 20.44036 7.29363 6.81817 10 H(1) -0.00062 -2.76431 -0.98637 -0.92207 11 C(13) -0.00066 -0.74266 -0.26500 -0.24772 12 H(1) 0.00002 0.09827 0.03507 0.03278 13 H(1) 0.00010 0.42662 0.15223 0.14231 14 H(1) 0.00012 0.51661 0.18434 0.17232 15 O(17) 0.18315 -111.02233 -39.61553 -37.03306 16 O(17) 0.12390 -75.10820 -26.80047 -25.05340 17 H(1) -0.00187 -8.36714 -2.98560 -2.79098 18 H(1) 0.00314 14.03193 5.00694 4.68055 19 O(17) -0.00030 0.18075 0.06450 0.06029 20 O(17) 0.00667 -4.04525 -1.44344 -1.34935 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.000656 0.002396 -0.001739 2 Atom 0.000519 0.002301 -0.002820 3 Atom -0.006341 -0.005933 0.012275 4 Atom 0.009633 -0.007351 -0.002282 5 Atom -0.432713 0.554525 -0.121812 6 Atom -0.003964 0.001667 0.002298 7 Atom 0.010004 -0.004016 -0.005988 8 Atom 0.006536 -0.000177 -0.006358 9 Atom 0.014722 0.002258 -0.016981 10 Atom 0.003891 -0.002876 -0.001015 11 Atom 0.004554 -0.002273 -0.002281 12 Atom 0.003171 -0.001562 -0.001609 13 Atom 0.002472 -0.000979 -0.001493 14 Atom 0.003195 -0.001486 -0.001708 15 Atom 0.543404 -0.448984 -0.094420 16 Atom -0.247538 0.655085 -0.407546 17 Atom 0.014351 0.013432 -0.027783 18 Atom 0.006806 -0.002444 -0.004362 19 Atom 0.014330 -0.005276 -0.009054 20 Atom 0.004551 0.025257 -0.029808 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.010147 -0.008183 -0.003228 2 Atom 0.007985 -0.007000 -0.005040 3 Atom 0.000699 -0.006578 -0.005236 4 Atom -0.000494 -0.009553 0.000063 5 Atom 0.285883 0.172168 0.654393 6 Atom 0.004084 0.002491 0.005788 7 Atom -0.001661 0.002355 0.005495 8 Atom -0.010302 -0.005182 0.004021 9 Atom 0.025602 -0.012890 -0.011927 10 Atom 0.003603 -0.004922 -0.003902 11 Atom -0.001809 -0.002656 0.001385 12 Atom -0.000376 -0.001606 0.000550 13 Atom 0.000646 -0.000705 0.000010 14 Atom -0.000788 0.000855 -0.000185 15 Atom -0.013774 0.103248 -0.155732 16 Atom -0.406282 0.024697 -0.038430 17 Atom 0.014765 0.010637 -0.000192 18 Atom -0.006677 0.008073 -0.004250 19 Atom 0.014110 -0.004303 -0.000997 20 Atom 0.041860 0.006159 0.007791 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0117 -1.569 -0.560 -0.523 0.7593 -0.4363 0.4828 1 C(13) Bbb -0.0032 -0.434 -0.155 -0.145 -0.1143 0.6411 0.7589 Bcc 0.0149 2.003 0.715 0.668 0.6406 0.6314 -0.4369 Baa -0.0086 -4.562 -1.628 -1.522 0.7029 -0.2002 0.6825 2 H(1) Bbb -0.0052 -2.783 -0.993 -0.928 -0.3420 0.7462 0.5711 Bcc 0.0138 7.345 2.621 2.450 0.6237 0.6348 -0.4561 Baa -0.0089 -4.748 -1.694 -1.584 0.8142 0.4518 0.3647 3 H(1) Bbb -0.0067 -3.587 -1.280 -1.196 -0.5055 0.8606 0.0622 Bcc 0.0156 8.335 2.974 2.780 -0.2857 -0.2350 0.9291 Baa -0.0077 -4.101 -1.463 -1.368 0.4314 0.4912 0.7567 4 H(1) Bbb -0.0073 -3.872 -1.382 -1.291 -0.2225 0.8708 -0.4384 Bcc 0.0149 7.973 2.845 2.659 0.8743 -0.0207 -0.4850 Baa -0.5205 -69.841 -24.921 -23.297 0.1319 -0.5408 0.8307 5 C(13) Bbb -0.5087 -68.260 -24.357 -22.769 0.9660 -0.1180 -0.2302 Bcc 1.0291 138.101 49.278 46.066 0.2226 0.8328 0.5068 Baa -0.0062 -3.288 -1.173 -1.097 0.8468 -0.5210 0.1072 6 H(1) Bbb -0.0032 -1.722 -0.614 -0.574 -0.4178 -0.5268 0.7402 Bcc 0.0094 5.010 1.788 1.671 0.3292 0.6716 0.6638 Baa -0.0110 -1.473 -0.526 -0.491 -0.1357 -0.6336 0.7617 7 C(13) Bbb 0.0006 0.077 0.028 0.026 -0.0233 0.7706 0.6368 Bcc 0.0104 1.396 0.498 0.466 0.9905 -0.0686 0.1193 Baa -0.0083 -4.452 -1.589 -1.485 0.0539 -0.3856 0.9211 8 H(1) Bbb -0.0076 -4.053 -1.446 -1.352 0.6298 0.7290 0.2683 Bcc 0.0159 8.506 3.035 2.837 0.7749 -0.5656 -0.2821 Baa -0.0227 -3.048 -1.088 -1.017 0.0546 0.3841 0.9217 9 C(13) Bbb -0.0175 -2.346 -0.837 -0.783 -0.6621 0.7048 -0.2545 Bcc 0.0402 5.395 1.925 1.799 0.7474 0.5964 -0.2929 Baa -0.0060 -3.183 -1.136 -1.062 0.0424 0.7638 0.6441 10 H(1) Bbb -0.0032 -1.696 -0.605 -0.566 0.6512 -0.5100 0.5619 Bcc 0.0091 4.879 1.741 1.627 0.7577 0.3956 -0.5190 Baa -0.0037 -0.502 -0.179 -0.167 0.1238 -0.5967 0.7928 11 C(13) Bbb -0.0023 -0.308 -0.110 -0.103 0.3993 0.7614 0.5107 Bcc 0.0060 0.809 0.289 0.270 0.9084 -0.2534 -0.3325 Baa -0.0023 -1.247 -0.445 -0.416 0.2118 -0.4958 0.8422 12 H(1) Bbb -0.0014 -0.734 -0.262 -0.245 0.2303 0.8628 0.4500 Bcc 0.0037 1.980 0.707 0.661 0.9498 -0.0986 -0.2969 Baa -0.0016 -0.875 -0.312 -0.292 0.1969 -0.2069 0.9584 13 H(1) Bbb -0.0011 -0.567 -0.202 -0.189 -0.1292 0.9635 0.2345 Bcc 0.0027 1.442 0.515 0.481 0.9719 0.1700 -0.1629 Baa -0.0019 -0.994 -0.355 -0.332 -0.1333 0.1976 0.9712 14 H(1) Bbb -0.0016 -0.858 -0.306 -0.286 0.1891 0.9670 -0.1708 Bcc 0.0035 1.852 0.661 0.618 0.9729 -0.1609 0.1663 Baa -0.5082 36.774 13.122 12.266 -0.0228 0.9338 0.3571 15 O(17) Bbb -0.0530 3.832 1.367 1.278 -0.1674 -0.3558 0.9195 Bcc 0.5612 -40.606 -14.489 -13.545 0.9856 -0.0388 0.1644 Baa -0.4160 30.104 10.742 10.042 -0.5651 -0.1855 0.8039 16 O(17) Bbb -0.3966 28.699 10.241 9.573 0.7431 0.3088 0.5937 Bcc 0.8127 -58.803 -20.983 -19.615 -0.3583 0.9329 -0.0366 Baa -0.0306 -16.350 -5.834 -5.454 -0.2571 0.0903 0.9622 17 H(1) Bbb 0.0010 0.516 0.184 0.172 -0.6284 0.7407 -0.2374 Bcc 0.0297 15.834 5.650 5.282 0.7341 0.6657 0.1337 Baa -0.0087 -4.660 -1.663 -1.554 -0.3800 0.2059 0.9018 18 H(1) Bbb -0.0059 -3.170 -1.131 -1.057 0.4666 0.8844 -0.0054 Bcc 0.0147 7.830 2.794 2.612 0.7987 -0.4188 0.4322 Baa -0.0130 0.942 0.336 0.314 -0.4741 0.8250 -0.3075 19 O(17) Bbb -0.0093 0.671 0.240 0.224 -0.0284 0.3347 0.9419 Bcc 0.0223 -1.613 -0.576 -0.538 0.8800 0.4553 -0.1353 Baa -0.0309 2.237 0.798 0.746 -0.0822 -0.0766 0.9937 20 O(17) Bbb -0.0282 2.042 0.729 0.681 0.7861 -0.6179 0.0174 Bcc 0.0591 -4.279 -1.527 -1.427 0.6126 0.7825 0.1110 --------------------------------------------------------------------------------- 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 6 0.000481236 -0.000598860 -0.000289226 2 1 0.001755579 0.004072738 0.000130419 3 1 -0.000825664 0.000290564 -0.004059011 4 1 0.003278934 -0.001855923 -0.000062628 5 6 -0.000663414 0.002680098 -0.002326666 6 1 0.004379302 0.000867605 -0.010936530 7 6 0.000494181 0.000525160 -0.000341139 8 1 -0.000742208 0.003250682 0.002312627 9 6 0.000438603 0.002848729 0.004247847 10 1 0.000505664 -0.001711875 0.002525922 11 6 -0.001299933 -0.000073851 -0.000228533 12 1 -0.000413347 0.002709792 0.002973023 13 1 -0.002968724 -0.002613015 0.000871118 14 1 -0.001772932 0.001761149 -0.002916019 15 8 0.005260781 -0.010657377 0.003921225 16 8 0.006858237 0.011195809 0.004322137 17 1 -0.009086916 -0.006508329 -0.001692853 18 1 -0.000863004 0.001774229 -0.003183625 19 8 -0.014026756 0.004305989 -0.005743320 20 8 0.009210381 -0.012263314 0.010475231 ------------------------------------------------------------------- Cartesian Forces: Max 0.014026756 RMS 0.004812123 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017706499 RMS 0.003659512 Search for a local minimum. Step number 1 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.00393 0.00517 0.00725 Eigenvalues --- 0.00819 0.01034 0.01143 0.02507 0.03742 Eigenvalues --- 0.04167 0.04821 0.05382 0.05574 0.05711 Eigenvalues --- 0.07172 0.07313 0.07520 0.09802 0.13164 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16325 0.19631 Eigenvalues --- 0.21987 0.24750 0.24875 0.25000 0.25000 Eigenvalues --- 0.28365 0.29593 0.32053 0.32806 0.33162 Eigenvalues --- 0.33264 0.33886 0.33947 0.34111 0.34112 Eigenvalues --- 0.34218 0.34356 0.34381 0.37116 0.39387 Eigenvalues --- 0.51251 0.52459 0.575721000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.71974150D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.07142734 RMS(Int)= 0.00735842 Iteration 2 RMS(Cart)= 0.01014116 RMS(Int)= 0.00021555 Iteration 3 RMS(Cart)= 0.00023864 RMS(Int)= 0.00001173 Iteration 4 RMS(Cart)= 0.00000016 RMS(Int)= 0.00001173 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08591 -0.00439 0.00000 -0.01306 -0.01306 2.07285 R2 2.07420 -0.00406 0.00000 -0.01184 -0.01184 2.06236 R3 2.06692 -0.00372 0.00000 -0.01071 -0.01071 2.05620 R4 2.82694 -0.00662 0.00000 -0.01996 -0.01996 2.80698 R5 2.84047 -0.00715 0.00000 -0.02205 -0.02205 2.81842 R6 2.52915 -0.00915 0.00000 -0.01579 -0.01579 2.51336 R7 1.84162 -0.01176 0.00000 -0.02226 -0.02226 1.81936 R8 2.08769 -0.00404 0.00000 -0.01204 -0.01204 2.07564 R9 2.91347 -0.00723 0.00000 -0.02514 -0.02514 2.88833 R10 2.07522 -0.00372 0.00000 -0.01085 -0.01085 2.06437 R11 2.07142 -0.00306 0.00000 -0.00888 -0.00888 2.06254 R12 2.88781 -0.00669 0.00000 -0.02231 -0.02231 2.86550 R13 2.72394 -0.00938 0.00000 -0.02360 -0.02360 2.70035 R14 2.06964 -0.00403 0.00000 -0.01164 -0.01164 2.05800 R15 2.06733 -0.00402 0.00000 -0.01159 -0.01159 2.05574 R16 2.07143 -0.00378 0.00000 -0.01095 -0.01095 2.06048 R17 2.82731 0.00562 0.00000 0.00000 0.00000 2.82731 R18 1.85324 -0.01125 0.00000 -0.02179 -0.02179 1.83144 R19 2.75672 -0.01771 0.00000 -0.04723 -0.04723 2.70949 A1 1.86286 0.00084 0.00000 0.00538 0.00537 1.86823 A2 1.87858 0.00065 0.00000 0.00481 0.00481 1.88339 A3 1.94240 -0.00052 0.00000 -0.00261 -0.00261 1.93978 A4 1.90163 0.00058 0.00000 0.00247 0.00246 1.90408 A5 1.95177 -0.00097 0.00000 -0.00636 -0.00637 1.94540 A6 1.92399 -0.00046 0.00000 -0.00296 -0.00297 1.92103 A7 2.16372 -0.00025 0.00000 -0.00049 -0.00051 2.16321 A8 2.08675 0.00059 0.00000 0.00290 0.00287 2.08962 A9 2.02252 -0.00031 0.00000 -0.00070 -0.00073 2.02179 A10 1.91023 0.00046 0.00000 0.00242 0.00243 1.91266 A11 2.01901 -0.00192 0.00000 -0.01016 -0.01017 2.00883 A12 1.91446 0.00057 0.00000 0.00002 -0.00001 1.91445 A13 1.85978 0.00070 0.00000 0.00451 0.00452 1.86430 A14 1.85053 0.00002 0.00000 0.00574 0.00573 1.85626 A15 1.90190 0.00033 0.00000 -0.00106 -0.00109 1.90082 A16 1.91831 0.00034 0.00000 0.00114 0.00115 1.91946 A17 1.96007 -0.00089 0.00000 -0.00636 -0.00637 1.95370 A18 1.96725 -0.00079 0.00000 -0.00759 -0.00760 1.95965 A19 1.92060 0.00029 0.00000 0.00476 0.00475 1.92535 A20 1.88332 0.00015 0.00000 0.00528 0.00526 1.88858 A21 1.81047 0.00096 0.00000 0.00347 0.00342 1.81389 A22 1.91462 -0.00030 0.00000 -0.00183 -0.00184 1.91278 A23 1.92899 -0.00038 0.00000 -0.00195 -0.00196 1.92703 A24 1.93923 -0.00083 0.00000 -0.00541 -0.00542 1.93381 A25 1.89523 0.00043 0.00000 0.00330 0.00330 1.89854 A26 1.89064 0.00049 0.00000 0.00227 0.00226 1.89290 A27 1.89413 0.00064 0.00000 0.00395 0.00395 1.89808 A28 1.94383 -0.00479 0.00000 -0.01888 -0.01888 1.92495 A29 1.73137 -0.00142 0.00000 -0.00870 -0.00870 1.72267 A30 1.90085 -0.00300 0.00000 -0.01182 -0.01182 1.88904 A31 1.75935 -0.00075 0.00000 -0.00457 -0.00457 1.75479 D1 -1.35618 -0.00006 0.00000 -0.00785 -0.00786 -1.36404 D2 1.62591 0.00010 0.00000 0.00535 0.00536 1.63127 D3 0.72553 0.00000 0.00000 -0.00706 -0.00706 0.71847 D4 -2.57556 0.00016 0.00000 0.00615 0.00615 -2.56941 D5 2.84389 -0.00024 0.00000 -0.01026 -0.01026 2.83362 D6 -0.45721 -0.00009 0.00000 0.00295 0.00296 -0.45425 D7 1.75996 0.00046 0.00000 0.02062 0.02061 1.78057 D8 -2.42289 0.00040 0.00000 0.02134 0.02133 -2.40156 D9 -0.26349 -0.00014 0.00000 0.01232 0.01232 -0.25117 D10 -1.22747 0.00024 0.00000 0.00755 0.00756 -1.21991 D11 0.87286 0.00017 0.00000 0.00828 0.00828 0.88114 D12 3.03227 -0.00037 0.00000 -0.00075 -0.00074 3.03153 D13 1.11303 -0.00005 0.00000 -0.00544 -0.00545 1.10758 D14 -2.17549 0.00009 0.00000 0.00671 0.00672 -2.16877 D15 -0.83615 -0.00007 0.00000 -0.00527 -0.00526 -0.84140 D16 -2.98042 -0.00007 0.00000 -0.00778 -0.00775 -2.98818 D17 1.26534 -0.00017 0.00000 -0.00282 -0.00282 1.26252 D18 1.29135 -0.00021 0.00000 -0.00536 -0.00537 1.28598 D19 -0.85293 -0.00020 0.00000 -0.00787 -0.00786 -0.86079 D20 -2.89035 -0.00030 0.00000 -0.00291 -0.00293 -2.89328 D21 -3.00211 0.00033 0.00000 0.00308 0.00308 -2.99903 D22 1.13680 0.00033 0.00000 0.00057 0.00058 1.13738 D23 -0.90062 0.00023 0.00000 0.00553 0.00551 -0.89510 D24 1.06956 0.00022 0.00000 0.00277 0.00278 1.07234 D25 -3.12434 0.00032 0.00000 0.00447 0.00447 -3.11986 D26 -1.02047 0.00033 0.00000 0.00457 0.00457 -1.01590 D27 -1.07342 0.00019 0.00000 0.00231 0.00232 -1.07110 D28 1.01586 0.00029 0.00000 0.00401 0.00402 1.01989 D29 3.11974 0.00030 0.00000 0.00411 0.00411 3.12385 D30 -3.08435 -0.00061 0.00000 -0.00767 -0.00768 -3.09203 D31 -0.99506 -0.00051 0.00000 -0.00597 -0.00598 -1.00104 D32 1.10881 -0.00050 0.00000 -0.00588 -0.00589 1.10292 D33 -1.32094 -0.00039 0.00000 -0.00907 -0.00907 -1.33002 D34 0.80051 -0.00036 0.00000 -0.00884 -0.00885 0.79166 D35 2.83776 0.00050 0.00000 0.00056 0.00057 2.83833 D36 1.31079 -0.00145 0.00000 -0.24123 -0.24123 1.06956 D37 2.05607 -0.00182 0.00000 -0.20481 -0.20481 1.85126 Item Value Threshold Converged? Maximum Force 0.017706 0.000450 NO RMS Force 0.003630 0.000300 NO Maximum Displacement 0.391394 0.001800 NO RMS Displacement 0.076399 0.001200 NO Predicted change in Energy=-2.065506D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.056181 -1.109560 1.023569 2 1 0 -2.418905 -2.134537 0.878468 3 1 0 -1.639542 -1.057316 2.030910 4 1 0 -2.910883 -0.439515 0.956666 5 6 0 -1.044402 -0.749032 -0.002445 6 1 0 -0.089217 1.451768 1.406705 7 6 0 0.379375 -1.191075 0.040630 8 1 0 0.528149 -2.022672 -0.661338 9 6 0 1.403203 -0.116300 -0.323729 10 1 0 1.104325 0.386261 -1.245342 11 6 0 2.799940 -0.689287 -0.465698 12 1 0 2.812646 -1.426174 -1.267484 13 1 0 3.511044 0.098961 -0.703226 14 1 0 3.113628 -1.177923 0.457188 15 8 0 -1.426320 -0.131872 -1.116981 16 8 0 -2.000622 1.211706 -0.795363 17 1 0 -1.217877 1.611907 -0.387420 18 1 0 0.613787 -1.581136 1.033748 19 8 0 1.539098 0.871646 0.699709 20 8 0 0.403988 1.745113 0.633652 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096905 0.000000 3 H 1.091354 1.759526 0.000000 4 H 1.088095 1.766707 1.775383 0.000000 5 C 1.485390 2.141236 2.140973 2.121190 0.000000 6 H 3.252098 4.309068 3.014738 3.426556 2.782373 7 C 2.627688 3.069604 2.838157 3.497108 1.491442 8 H 3.217367 3.326958 3.588732 4.117191 2.128196 9 C 3.843060 4.486320 3.960825 4.511676 2.548400 10 H 4.168241 4.824742 4.510715 4.653240 2.729598 11 C 5.096710 5.579595 5.106613 5.890586 3.872614 12 H 5.390236 5.698774 5.553147 6.219254 4.115297 13 H 5.952843 6.531046 5.944831 6.654799 4.686392 14 H 5.201191 5.630410 5.008371 6.090112 4.205286 15 O 2.436093 2.996282 3.288028 2.568771 1.330013 16 O 2.949555 3.764839 3.642343 2.573852 2.321113 17 H 3.178054 4.132890 3.626413 2.980129 2.398401 18 H 2.711312 3.086679 2.519169 3.705743 2.125014 19 O 4.117778 4.973417 3.949272 4.646235 3.129551 20 O 3.788618 4.804201 3.739245 3.983128 2.953508 6 7 8 9 10 6 H 0.000000 7 C 3.011704 0.000000 8 H 4.090193 1.098384 0.000000 9 C 2.771382 1.528438 2.124606 0.000000 10 H 3.097289 2.160385 2.544797 1.091451 0.000000 11 C 4.054287 2.523350 2.641443 1.516359 2.154010 12 H 4.884122 2.772588 2.437652 2.143122 2.490737 13 H 4.386773 3.467689 3.660702 2.152522 2.483692 14 H 4.251479 2.765833 2.940987 2.159267 3.063100 15 O 3.265693 2.392177 2.757296 2.938654 2.586330 16 O 2.925782 3.483766 4.107779 3.684028 3.244154 17 H 2.125653 3.254405 4.041510 3.140193 2.762401 18 H 3.135573 1.092419 1.753740 2.147479 3.050496 19 O 1.867564 2.456453 3.354332 1.428961 2.051304 20 O 0.962763 2.995577 3.986053 2.319454 2.422307 11 12 13 14 15 11 C 0.000000 12 H 1.089047 0.000000 13 H 1.087853 1.769797 0.000000 14 H 1.090360 1.768251 1.770574 0.000000 15 O 4.312326 4.434715 4.960044 4.917658 0.000000 16 O 5.173766 5.508980 5.623624 5.782281 1.496149 17 H 4.630818 5.123433 4.975081 5.220963 1.901703 18 H 2.796962 3.186639 3.772785 2.596962 3.299702 19 O 2.320433 3.282034 2.540441 2.595900 3.619546 20 O 3.588239 4.412823 3.761762 3.989665 3.152430 16 17 18 19 20 16 O 0.000000 17 H 0.969159 0.000000 18 H 4.240371 3.945913 0.000000 19 O 3.857525 3.054627 2.642711 0.000000 20 O 2.847588 1.921140 3.356787 1.433800 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 6 0 -2.053910 -1.141095 1.014309 2 1 0 -2.405821 -2.168392 0.859321 3 1 0 -1.640950 -1.093280 2.023383 4 1 0 -2.915118 -0.479138 0.950391 5 6 0 -1.042640 -0.761640 -0.005362 6 1 0 -0.114091 1.436527 1.425533 7 6 0 0.385385 -1.189685 0.038488 8 1 0 0.544721 -2.013707 -0.670063 9 6 0 1.399441 -0.101583 -0.313430 10 1 0 1.098371 0.405809 -1.231675 11 6 0 2.802324 -0.659249 -0.455818 12 1 0 2.824954 -1.389085 -1.263810 13 1 0 3.506171 0.138118 -0.684350 14 1 0 3.118059 -1.152580 0.463866 15 8 0 -1.427303 -0.138844 -1.115810 16 8 0 -2.016129 1.196086 -0.784589 17 1 0 -1.238733 1.600640 -0.370754 18 1 0 0.620635 -1.585847 1.028989 19 8 0 1.522182 0.878890 0.718819 20 8 0 0.378527 1.741423 0.656587 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2642463 1.1356279 0.9697365 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 508.8695826240 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 508.8575153792 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.33D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-ss-avtz-15-b69.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 -0.002627 0.002497 -0.004258 Ang= -0.64 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7614 S= 0.5057 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) = -497.845971658 A.U. after 15 cycles NFock= 15 Conv=0.86D-08 -V/T= 2.0056 = 0.0000 = 0.0000 = 0.5000 = 0.7616 S= 0.5058 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7616, after 0.7501 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 6 -0.000684835 -0.000212509 0.000667497 2 1 0.000037498 0.000091926 0.000190083 3 1 -0.000124456 -0.000232355 0.000244098 4 1 -0.000176912 -0.000219511 0.000120224 5 6 -0.000660546 0.000284030 -0.002149905 6 1 -0.000462904 0.001910903 0.002104768 7 6 -0.000152008 -0.001259925 -0.000186519 8 1 -0.000107057 0.000032564 0.000128088 9 6 0.003794699 -0.000170042 0.000950191 10 1 -0.000121826 0.000002493 0.000171629 11 6 0.000089637 -0.000656914 -0.000987956 12 1 0.000367151 -0.000028216 0.000094783 13 1 0.000194504 -0.000140579 -0.000010780 14 1 0.000099083 -0.000061802 0.000013053 15 8 0.002917438 -0.007251773 -0.000395087 16 8 -0.004877333 0.005523915 0.002442976 17 1 0.001355861 0.002108868 -0.004758429 18 1 0.000173602 -0.000239941 -0.000068645 19 8 -0.005967216 0.003169863 -0.004431291 20 8 0.004305620 -0.002650995 0.005861225 ------------------------------------------------------------------- Cartesian Forces: Max 0.007251773 RMS 0.002269744 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019406656 RMS 0.003350144 Search for a local minimum. Step number 2 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.01D-04 DEPred=-2.07D-03 R= 9.71D-02 Trust test= 9.71D-02 RLast= 3.33D-01 DXMaxT set to 1.50D-01 ITU= -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00210 0.00333 0.00393 0.00601 0.00819 Eigenvalues --- 0.00909 0.01091 0.01522 0.02515 0.03831 Eigenvalues --- 0.04203 0.04763 0.05414 0.05614 0.05736 Eigenvalues --- 0.07233 0.07344 0.07446 0.09703 0.12616 Eigenvalues --- 0.15746 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16065 0.16304 0.19006 Eigenvalues --- 0.19611 0.22111 0.24796 0.24896 0.25113 Eigenvalues --- 0.28777 0.30153 0.32261 0.32917 0.33206 Eigenvalues --- 0.33491 0.33908 0.34007 0.34111 0.34172 Eigenvalues --- 0.34293 0.34371 0.35124 0.36905 0.42789 Eigenvalues --- 0.50327 0.52334 0.578391000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-7.52078654D-03 EMin= 2.10255438D-03 Quartic linear search produced a step of -0.45768. Maximum step size ( 0.150) exceeded in Quadratic search. -- Step size scaled by 0.608 Iteration 1 RMS(Cart)= 0.13242716 RMS(Int)= 0.01101552 Iteration 2 RMS(Cart)= 0.01567915 RMS(Int)= 0.00068410 Iteration 3 RMS(Cart)= 0.00073869 RMS(Int)= 0.00002972 Iteration 4 RMS(Cart)= 0.00000150 RMS(Int)= 0.00002971 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002971 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07285 -0.00012 0.00598 -0.02168 -0.01571 2.05714 R2 2.06236 0.00017 0.00542 -0.01940 -0.01398 2.04838 R3 2.05620 0.00000 0.00490 -0.01770 -0.01280 2.04341 R4 2.80698 0.00163 0.00914 -0.03130 -0.02217 2.78481 R5 2.81842 0.00224 0.01009 -0.03407 -0.02398 2.79444 R6 2.51336 0.00262 0.00723 -0.02473 -0.01751 2.49585 R7 1.81936 0.00134 0.01019 -0.03613 -0.02594 1.79342 R8 2.07564 -0.00012 0.00551 -0.02000 -0.01449 2.06116 R9 2.88833 0.00161 0.01151 -0.03952 -0.02802 2.86031 R10 2.06437 0.00006 0.00497 -0.01786 -0.01289 2.05148 R11 2.06254 -0.00011 0.00406 -0.01477 -0.01071 2.05184 R12 2.86550 0.00111 0.01021 -0.03552 -0.02531 2.84019 R13 2.70035 0.00401 0.01080 -0.03569 -0.02489 2.67546 R14 2.05800 -0.00005 0.00533 -0.01927 -0.01394 2.04406 R15 2.05574 0.00003 0.00530 -0.01911 -0.01381 2.04193 R16 2.06048 0.00007 0.00501 -0.01802 -0.01301 2.04747 R17 2.82731 0.00771 0.00000 0.00000 0.00000 2.82731 R18 1.83144 -0.00004 0.00997 -0.03622 -0.02624 1.80520 R19 2.70949 -0.00386 0.02162 -0.08155 -0.05993 2.64955 A1 1.86823 -0.00031 -0.00246 0.00779 0.00533 1.87356 A2 1.88339 -0.00022 -0.00220 0.00719 0.00499 1.88839 A3 1.93978 0.00001 0.00119 -0.00445 -0.00326 1.93652 A4 1.90408 -0.00017 -0.00112 0.00404 0.00291 1.90700 A5 1.94540 0.00030 0.00291 -0.00967 -0.00676 1.93864 A6 1.92103 0.00036 0.00136 -0.00395 -0.00260 1.91843 A7 2.16321 -0.00008 0.00023 -0.00264 -0.00254 2.16067 A8 2.08962 0.00008 -0.00132 0.00293 0.00148 2.09110 A9 2.02179 -0.00025 0.00033 -0.00339 -0.00318 2.01861 A10 1.91266 -0.00331 -0.00111 -0.00482 -0.00591 1.90674 A11 2.00883 0.00182 0.00466 -0.01337 -0.00872 2.00011 A12 1.91445 0.00225 0.00001 0.00772 0.00770 1.92216 A13 1.86430 0.00222 -0.00207 0.01220 0.01012 1.87442 A14 1.85626 0.00009 -0.00262 0.00745 0.00485 1.86111 A15 1.90082 -0.00321 0.00050 -0.00756 -0.00704 1.89378 A16 1.91946 -0.00080 -0.00053 0.00098 0.00047 1.91994 A17 1.95370 0.00082 0.00291 -0.01124 -0.00837 1.94533 A18 1.95965 0.00050 0.00348 -0.01170 -0.00826 1.95140 A19 1.92535 -0.00011 -0.00217 0.00601 0.00383 1.92917 A20 1.88858 0.00176 -0.00241 0.01670 0.01430 1.90288 A21 1.81389 -0.00217 -0.00157 0.00028 -0.00135 1.81254 A22 1.91278 0.00049 0.00084 -0.00194 -0.00110 1.91168 A23 1.92703 0.00024 0.00089 -0.00275 -0.00185 1.92518 A24 1.93381 -0.00001 0.00248 -0.00884 -0.00637 1.92744 A25 1.89854 -0.00032 -0.00151 0.00473 0.00322 1.90175 A26 1.89290 -0.00025 -0.00103 0.00326 0.00222 1.89512 A27 1.89808 -0.00017 -0.00181 0.00594 0.00412 1.90220 A28 1.92495 0.01314 0.00864 -0.01377 -0.00513 1.91982 A29 1.72267 0.00066 0.00398 -0.01278 -0.00880 1.71387 A30 1.88904 0.01941 0.00541 0.00604 0.01145 1.90049 A31 1.75479 0.00220 0.00209 -0.00298 -0.00088 1.75390 D1 -1.36404 0.00117 0.00360 0.01293 0.01654 -1.34750 D2 1.63127 -0.00103 -0.00245 -0.01360 -0.01608 1.61519 D3 0.71847 0.00099 0.00323 0.01338 0.01663 0.73510 D4 -2.56941 -0.00121 -0.00282 -0.01316 -0.01599 -2.58540 D5 2.83362 0.00121 0.00470 0.00937 0.01408 2.84771 D6 -0.45425 -0.00099 -0.00135 -0.01716 -0.01853 -0.47278 D7 1.78057 0.00117 -0.00943 0.06897 0.05955 1.84012 D8 -2.40156 0.00282 -0.00976 0.07202 0.06232 -2.33924 D9 -0.25117 0.00167 -0.00564 0.05831 0.05269 -0.19848 D10 -1.21991 0.00327 -0.00346 0.09408 0.09057 -1.12934 D11 0.88114 0.00492 -0.00379 0.09713 0.09334 0.97449 D12 3.03153 0.00377 0.00034 0.08342 0.08371 3.11525 D13 1.10758 0.00291 0.00249 0.03280 0.03531 1.14289 D14 -2.16877 0.00089 -0.00307 0.00837 0.00528 -2.16350 D15 -0.84140 0.00246 0.00241 0.06692 0.06935 -0.77206 D16 -2.98818 0.00260 0.00355 0.06632 0.06990 -2.91827 D17 1.26252 0.00447 0.00129 0.08101 0.08230 1.34483 D18 1.28598 0.00104 0.00246 0.06112 0.06357 1.34955 D19 -0.86079 0.00118 0.00360 0.06052 0.06413 -0.79667 D20 -2.89328 0.00305 0.00134 0.07521 0.07653 -2.81675 D21 -2.99903 0.00072 -0.00141 0.07237 0.07095 -2.92808 D22 1.13738 0.00087 -0.00027 0.07177 0.07150 1.20889 D23 -0.89510 0.00273 -0.00252 0.08646 0.08391 -0.81120 D24 1.07234 -0.00010 -0.00127 0.00431 0.00303 1.07537 D25 -3.11986 -0.00003 -0.00205 0.00722 0.00516 -3.11470 D26 -1.01590 -0.00009 -0.00209 0.00705 0.00495 -1.01095 D27 -1.07110 0.00044 -0.00106 0.00661 0.00554 -1.06555 D28 1.01989 0.00050 -0.00184 0.00951 0.00767 1.02756 D29 3.12385 0.00044 -0.00188 0.00934 0.00746 3.13131 D30 -3.09203 -0.00040 0.00351 -0.01563 -0.01210 -3.10413 D31 -1.00104 -0.00034 0.00274 -0.01272 -0.00998 -1.01102 D32 1.10292 -0.00040 0.00270 -0.01289 -0.01019 1.09273 D33 -1.33002 0.00258 0.00415 0.03460 0.03876 -1.29125 D34 0.79166 0.00310 0.00405 0.03977 0.04381 0.83547 D35 2.83833 0.00268 -0.00026 0.05428 0.05402 2.89235 D36 1.06956 0.00972 0.11041 0.16639 0.27680 1.34636 D37 1.85126 0.00401 0.09374 -0.08127 0.01247 1.86373 Item Value Threshold Converged? Maximum Force 0.019407 0.000450 NO RMS Force 0.003265 0.000300 NO Maximum Displacement 0.829867 0.001800 NO RMS Displacement 0.141756 0.001200 NO Predicted change in Energy=-4.719326D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.032579 -1.062443 1.037709 2 1 0 -2.370381 -2.094129 0.956759 3 1 0 -1.612631 -0.936710 2.029072 4 1 0 -2.892728 -0.416060 0.930043 5 6 0 -1.036918 -0.750700 -0.003034 6 1 0 0.009504 1.292162 1.649759 7 6 0 0.377883 -1.176493 0.058212 8 1 0 0.536760 -1.997991 -0.641476 9 6 0 1.377487 -0.092168 -0.282458 10 1 0 1.047096 0.455179 -1.160059 11 6 0 2.751548 -0.660266 -0.501838 12 1 0 2.729672 -1.347407 -1.336923 13 1 0 3.454694 0.131497 -0.716949 14 1 0 3.083846 -1.197292 0.378559 15 8 0 -1.429358 -0.234057 -1.153446 16 8 0 -1.999378 1.131590 -0.933106 17 1 0 -1.177499 1.606678 -0.826566 18 1 0 0.609940 -1.560862 1.046608 19 8 0 1.553465 0.816384 0.789003 20 8 0 0.424812 1.644052 0.872352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088594 0.000000 3 H 1.083958 1.750330 0.000000 4 H 1.081324 1.757690 1.765670 0.000000 5 C 1.473659 2.122293 2.120259 2.103960 0.000000 6 H 3.176299 4.196554 2.782638 3.443685 2.828429 7 C 2.604371 3.033545 2.811393 3.469185 1.478753 8 H 3.208802 3.318896 3.588596 4.090668 2.107084 9 C 3.783229 4.426061 3.872625 4.450820 2.518153 10 H 4.076488 4.760151 4.379733 4.544205 2.671323 11 C 5.041807 5.515217 5.052522 5.828188 3.822232 12 H 5.329082 5.641730 5.509463 6.133346 4.040114 13 H 5.883407 6.456486 5.861696 6.580438 4.632767 14 H 5.160471 5.557627 4.984876 6.052594 4.162421 15 O 2.418937 2.966202 3.264311 2.552548 1.320749 16 O 2.949405 3.756926 3.633446 2.581592 2.309627 17 H 3.366139 4.277755 3.848744 3.181062 2.501040 18 H 2.689128 3.028987 2.508909 3.686848 2.114297 19 O 4.056052 4.888332 3.825607 4.615998 3.129402 20 O 3.659403 4.668428 3.485615 3.905568 2.939013 6 7 8 9 10 6 H 0.000000 7 C 2.960233 0.000000 8 H 4.043867 1.090717 0.000000 9 C 2.742482 1.513613 2.113735 0.000000 10 H 3.110018 2.143451 2.558791 1.085786 0.000000 11 C 3.995015 2.492876 2.591195 1.502966 2.140708 12 H 4.825651 2.739804 2.390767 2.125071 2.472177 13 H 4.337946 3.431979 3.613136 2.133916 2.469341 14 H 4.155106 2.724939 2.858187 2.137733 3.040782 15 O 3.501089 2.371164 2.690576 2.942300 2.570587 16 O 3.276062 3.458515 4.038727 3.650225 3.128904 17 H 2.764071 3.308789 3.995820 3.116101 2.527052 18 H 2.977257 1.085595 1.745297 2.124289 3.020745 19 O 1.830595 2.426439 3.316724 1.415790 2.045903 20 O 0.949036 2.936069 3.945717 2.292518 2.435437 11 12 13 14 15 11 C 0.000000 12 H 1.081669 0.000000 13 H 1.080545 1.759881 0.000000 14 H 1.083474 1.758082 1.761632 0.000000 15 O 4.252790 4.309379 4.917126 4.862496 0.000000 16 O 5.095884 5.354662 5.549217 5.743110 1.496149 17 H 4.547735 4.924740 4.862652 5.241530 1.886422 18 H 2.791995 3.196880 3.750578 2.588181 3.280150 19 O 2.298296 3.253462 2.520245 2.562308 3.711302 20 O 3.551335 4.375169 3.740840 3.922694 3.327026 16 17 18 19 20 16 O 0.000000 17 H 0.955272 0.000000 18 H 4.239941 4.091091 0.000000 19 O 3.960770 3.269983 2.570583 0.000000 20 O 3.065778 2.335620 3.214982 1.402084 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 6 0 -2.015061 -0.925441 1.172815 2 1 0 -2.363346 -1.956645 1.191646 3 1 0 -1.564563 -0.718810 2.136827 4 1 0 -2.872879 -0.281775 1.034603 5 6 0 -1.048631 -0.715450 0.080301 6 1 0 0.063157 1.451655 1.518214 7 6 0 0.363935 -1.149226 0.136935 8 1 0 0.495196 -2.029826 -0.493126 9 6 0 1.361468 -0.109047 -0.325642 10 1 0 1.009258 0.363742 -1.237426 11 6 0 2.723759 -0.708444 -0.534908 12 1 0 2.671360 -1.465014 -1.306184 13 1 0 3.426415 0.054278 -0.838396 14 1 0 3.078041 -1.170730 0.378707 15 8 0 -1.471293 -0.296206 -1.098669 16 8 0 -2.023550 1.089316 -0.981176 17 1 0 -1.195087 1.563156 -0.940338 18 1 0 0.622482 -1.449032 1.147770 19 8 0 1.576751 0.886925 0.657290 20 8 0 0.457735 1.730547 0.701393 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2533730 1.1158634 1.0008800 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 510.8047371426 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 510.7925681485 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.15D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-ss-avtz-15-b69.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999058 0.041492 -0.010104 0.007748 Ang= 4.98 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7618 S= 0.5059 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) = -497.844813480 A.U. after 16 cycles NFock= 16 Conv=0.47D-08 -V/T= 2.0049 = 0.0000 = 0.0000 = 0.5000 = 0.7616 S= 0.5058 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7616, after 0.7501 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 6 -0.001355213 0.001712649 0.000964861 2 1 -0.001965819 -0.004908889 0.000363984 3 1 0.000948359 -0.000036283 0.005315225 4 1 -0.004130944 0.002331588 0.000383037 5 6 -0.001226761 -0.002832291 -0.002308834 6 1 -0.010537750 -0.001470397 0.010744072 7 6 -0.001894081 -0.002914351 0.000155419 8 1 0.000786550 -0.003599860 -0.002682216 9 6 0.005007169 -0.001170489 0.001447681 10 1 -0.000907287 0.002924853 -0.003617309 11 6 0.002080712 -0.000634832 -0.002623213 12 1 0.001000105 -0.003167869 -0.003777939 13 1 0.004187174 0.003011824 -0.000914827 14 1 0.002050251 -0.002338314 0.003542345 15 8 0.001793702 -0.009487201 -0.005334428 16 8 -0.012495295 0.006554153 -0.001326155 17 1 0.007802877 0.008127635 0.003265524 18 1 0.000951663 -0.002299906 0.003805014 19 8 0.011651932 -0.000621155 -0.000664950 20 8 -0.003747347 0.010819135 -0.006737289 ------------------------------------------------------------------- Cartesian Forces: Max 0.012495295 RMS 0.004642996 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017254327 RMS 0.004662928 Search for a local minimum. Step number 3 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 DE= 1.16D-03 DEPred=-4.72D-03 R=-2.45D-01 Trust test=-2.45D-01 RLast= 4.24D-01 DXMaxT set to 7.50D-02 ITU= -1 -1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.63376. Iteration 1 RMS(Cart)= 0.08786188 RMS(Int)= 0.00409943 Iteration 2 RMS(Cart)= 0.00492040 RMS(Int)= 0.00002763 Iteration 3 RMS(Cart)= 0.00004191 RMS(Int)= 0.00000756 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000756 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05714 0.00523 0.00995 0.00000 0.00995 2.06710 R2 2.04838 0.00522 0.00886 0.00000 0.00886 2.05724 R3 2.04341 0.00464 0.00811 0.00000 0.00811 2.05152 R4 2.78481 0.00955 0.01405 0.00000 0.01405 2.79886 R5 2.79444 0.01054 0.01520 0.00000 0.01520 2.80964 R6 2.49585 0.00585 0.01110 0.00000 0.01110 2.50695 R7 1.79342 0.01396 0.01644 0.00000 0.01644 1.80986 R8 2.06116 0.00455 0.00918 0.00000 0.00918 2.07034 R9 2.86031 0.01297 0.01775 0.00000 0.01775 2.87807 R10 2.05148 0.00448 0.00817 0.00000 0.00817 2.05965 R11 2.05184 0.00467 0.00678 0.00000 0.00678 2.05862 R12 2.84019 0.01025 0.01604 0.00000 0.01604 2.85623 R13 2.67546 0.00780 0.01577 0.00000 0.01577 2.69123 R14 2.04406 0.00491 0.00884 0.00000 0.00884 2.05289 R15 2.04193 0.00511 0.00875 0.00000 0.00875 2.05069 R16 2.04747 0.00467 0.00825 0.00000 0.00825 2.05572 R17 2.82731 0.01548 0.00000 0.00000 0.00000 2.82731 R18 1.80520 0.01112 0.01663 0.00000 0.01663 1.82183 R19 2.64955 0.01725 0.03798 0.00000 0.03798 2.68754 A1 1.87356 -0.00127 -0.00338 0.00000 -0.00337 1.87019 A2 1.88839 -0.00087 -0.00316 0.00000 -0.00316 1.88522 A3 1.93652 0.00055 0.00207 0.00000 0.00207 1.93859 A4 1.90700 -0.00112 -0.00185 0.00000 -0.00184 1.90515 A5 1.93864 0.00148 0.00428 0.00000 0.00429 1.94293 A6 1.91843 0.00109 0.00165 0.00000 0.00165 1.92008 A7 2.16067 -0.00026 0.00161 0.00000 0.00164 2.16231 A8 2.09110 -0.00096 -0.00094 0.00000 -0.00090 2.09020 A9 2.01861 0.00136 0.00202 0.00000 0.00205 2.02066 A10 1.90674 0.00020 0.00375 0.00000 0.00374 1.91049 A11 2.00011 0.00349 0.00552 0.00000 0.00553 2.00564 A12 1.92216 -0.00225 -0.00488 0.00000 -0.00487 1.91728 A13 1.87442 -0.00199 -0.00641 0.00000 -0.00641 1.86801 A14 1.86111 0.00011 -0.00307 0.00000 -0.00308 1.85803 A15 1.89378 0.00024 0.00446 0.00000 0.00446 1.89824 A16 1.91994 0.00005 -0.00030 0.00000 -0.00031 1.91963 A17 1.94533 0.00045 0.00530 0.00000 0.00531 1.95064 A18 1.95140 0.00030 0.00523 0.00000 0.00524 1.95664 A19 1.92917 -0.00088 -0.00243 0.00000 -0.00242 1.92675 A20 1.90288 -0.00184 -0.00906 0.00000 -0.00906 1.89382 A21 1.81254 0.00193 0.00086 0.00000 0.00088 1.81342 A22 1.91168 0.00124 0.00070 0.00000 0.00070 1.91238 A23 1.92518 0.00120 0.00117 0.00000 0.00117 1.92636 A24 1.92744 0.00042 0.00403 0.00000 0.00404 1.93148 A25 1.90175 -0.00113 -0.00204 0.00000 -0.00204 1.89971 A26 1.89512 -0.00079 -0.00141 0.00000 -0.00140 1.89371 A27 1.90220 -0.00100 -0.00261 0.00000 -0.00261 1.89959 A28 1.91982 0.00142 0.00325 0.00000 0.00325 1.92307 A29 1.71387 0.00609 0.00558 0.00000 0.00558 1.71945 A30 1.90049 0.00158 -0.00726 0.00000 -0.00726 1.89323 A31 1.75390 0.01042 0.00056 0.00000 0.00056 1.75446 D1 -1.34750 -0.00053 -0.01048 0.00000 -0.01048 -1.35799 D2 1.61519 0.00060 0.01019 0.00000 0.01019 1.62538 D3 0.73510 -0.00079 -0.01054 0.00000 -0.01054 0.72456 D4 -2.58540 0.00034 0.01013 0.00000 0.01014 -2.57526 D5 2.84771 -0.00050 -0.00893 0.00000 -0.00893 2.83878 D6 -0.47278 0.00063 0.01175 0.00000 0.01175 -0.46104 D7 1.84012 -0.00092 -0.03774 0.00000 -0.03774 1.80238 D8 -2.33924 -0.00098 -0.03949 0.00000 -0.03951 -2.37875 D9 -0.19848 0.00013 -0.03339 0.00000 -0.03339 -0.23188 D10 -1.12934 -0.00180 -0.05740 0.00000 -0.05739 -1.18673 D11 0.97449 -0.00186 -0.05916 0.00000 -0.05916 0.91533 D12 3.11525 -0.00075 -0.05305 0.00000 -0.05305 3.06220 D13 1.14289 -0.00197 -0.02238 0.00000 -0.02238 1.12051 D14 -2.16350 -0.00107 -0.00335 0.00000 -0.00334 -2.16684 D15 -0.77206 -0.00098 -0.04395 0.00000 -0.04396 -0.81601 D16 -2.91827 -0.00020 -0.04430 0.00000 -0.04431 -2.96259 D17 1.34483 -0.00308 -0.05216 0.00000 -0.05216 1.29266 D18 1.34955 0.00009 -0.04029 0.00000 -0.04029 1.30926 D19 -0.79667 0.00087 -0.04064 0.00000 -0.04064 -0.83731 D20 -2.81675 -0.00201 -0.04850 0.00000 -0.04849 -2.86525 D21 -2.92808 -0.00068 -0.04496 0.00000 -0.04496 -2.97304 D22 1.20889 0.00010 -0.04532 0.00000 -0.04532 1.16357 D23 -0.81120 -0.00278 -0.05318 0.00000 -0.05317 -0.86436 D24 1.07537 -0.00064 -0.00192 0.00000 -0.00192 1.07345 D25 -3.11470 -0.00050 -0.00327 0.00000 -0.00327 -3.11797 D26 -1.01095 -0.00070 -0.00314 0.00000 -0.00314 -1.01408 D27 -1.06555 -0.00039 -0.00351 0.00000 -0.00352 -1.06907 D28 1.02756 -0.00026 -0.00486 0.00000 -0.00486 1.02269 D29 3.13131 -0.00045 -0.00473 0.00000 -0.00473 3.12658 D30 -3.10413 0.00112 0.00767 0.00000 0.00767 -3.09646 D31 -1.01102 0.00125 0.00632 0.00000 0.00632 -1.00470 D32 1.09273 0.00105 0.00646 0.00000 0.00646 1.09919 D33 -1.29125 -0.00008 -0.02457 0.00000 -0.02457 -1.31582 D34 0.83547 -0.00108 -0.02776 0.00000 -0.02776 0.80771 D35 2.89235 -0.00195 -0.03424 0.00000 -0.03424 2.85811 D36 1.34636 -0.00286 -0.17542 0.00000 -0.17542 1.17093 D37 1.86373 -0.00050 -0.00790 0.00000 -0.00790 1.85583 Item Value Threshold Converged? Maximum Force 0.017254 0.000450 NO RMS Force 0.004383 0.000300 NO Maximum Displacement 0.527227 0.001800 NO RMS Displacement 0.089898 0.001200 NO Predicted change in Energy=-2.660815D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.047479 -1.093366 1.029243 2 1 0 -2.400665 -2.121542 0.908219 3 1 0 -1.629450 -1.013309 2.031237 4 1 0 -2.904497 -0.432081 0.946887 5 6 0 -1.041887 -0.750758 -0.002765 6 1 0 -0.055473 1.395169 1.497579 7 6 0 0.378812 -1.186283 0.047143 8 1 0 0.531550 -2.014518 -0.653559 9 6 0 1.393406 -0.107760 -0.309148 10 1 0 1.082695 0.410996 -1.215289 11 6 0 2.782307 -0.679162 -0.479286 12 1 0 2.782688 -1.398394 -1.293443 13 1 0 3.490197 0.110623 -0.708934 14 1 0 3.103077 -1.185320 0.428625 15 8 0 -1.428178 -0.170915 -1.131695 16 8 0 -2.001384 1.181544 -0.847524 17 1 0 -1.195753 1.617918 -0.547570 18 1 0 0.612583 -1.573631 1.038727 19 8 0 1.543478 0.851948 0.732296 20 8 0 0.409205 1.709804 0.721475 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093861 0.000000 3 H 1.088645 1.756167 0.000000 4 H 1.085615 1.763412 1.771831 0.000000 5 C 1.481093 2.134296 2.133384 2.114879 0.000000 6 H 3.221837 4.267848 2.926253 3.429146 2.798044 7 C 2.619169 3.056412 2.828367 3.486901 1.486795 8 H 3.214302 3.323927 3.588937 4.107549 2.120455 9 C 3.821309 4.464557 3.928750 4.489407 2.537315 10 H 4.135096 4.801752 4.463664 4.613403 2.708086 11 C 5.076816 5.555972 5.087040 5.868114 3.854433 12 H 5.368280 5.677799 5.537937 6.188450 4.088112 13 H 5.927623 6.503845 5.914604 6.627850 4.666952 14 H 5.186273 5.603365 4.999476 6.076752 4.189949 15 O 2.429836 2.985285 3.279371 2.562856 1.326620 16 O 2.949508 3.761972 3.639090 2.576686 2.316903 17 H 3.250052 4.189833 3.709675 3.058710 2.435387 18 H 2.703086 3.065437 2.515104 3.698841 2.121107 19 O 4.094801 4.942555 3.903062 4.634572 3.129391 20 O 3.740024 4.754940 3.645124 3.952101 2.946957 6 7 8 9 10 6 H 0.000000 7 C 2.992702 0.000000 8 H 4.074059 1.095576 0.000000 9 C 2.760853 1.523009 2.120646 0.000000 10 H 3.102205 2.154178 2.549983 1.089376 0.000000 11 C 4.032846 2.512188 2.622871 1.511454 2.149145 12 H 4.863020 2.760576 2.420058 2.136510 2.483944 13 H 4.369272 3.454611 3.643197 2.145706 2.478445 14 H 4.216400 2.750845 2.910574 2.151376 3.054934 15 O 3.354105 2.384501 2.732768 2.939712 2.578777 16 O 3.054785 3.474531 4.082669 3.671069 3.200084 17 H 2.352125 3.270548 4.023605 3.120666 2.663425 18 H 3.077437 1.089920 1.750651 2.138978 3.039792 19 O 1.854020 2.445458 3.340841 1.424138 2.049353 20 O 0.957736 2.973713 3.971934 2.309627 2.427251 11 12 13 14 15 11 C 0.000000 12 H 1.086345 0.000000 13 H 1.085176 1.766169 0.000000 14 H 1.087838 1.764531 1.767305 0.000000 15 O 4.290937 4.389107 4.944533 4.898560 0.000000 16 O 5.146020 5.453647 5.596744 5.769413 1.496149 17 H 4.594148 5.048015 4.925049 5.224083 1.896088 18 H 2.795021 3.190467 3.764531 2.593371 3.292879 19 O 2.312343 3.271590 2.533066 2.583608 3.653964 20 O 3.574997 4.399342 3.754459 3.965407 3.216725 16 17 18 19 20 16 O 0.000000 17 H 0.964073 0.000000 18 H 4.240490 3.996549 0.000000 19 O 3.894933 3.118998 2.616085 0.000000 20 O 2.924338 2.048123 3.304990 1.422184 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 6 0 -2.040433 -1.073032 1.067785 2 1 0 -2.391071 -2.104483 0.969326 3 1 0 -1.614330 -0.972517 2.064520 4 1 0 -2.900383 -0.416257 0.980072 5 6 0 -1.044679 -0.746851 0.021019 6 1 0 -0.053175 1.430513 1.471898 7 6 0 0.377880 -1.176674 0.067251 8 1 0 0.527616 -2.017607 -0.618822 9 6 0 1.385739 -0.101808 -0.318025 10 1 0 1.065687 0.398558 -1.231228 11 6 0 2.775133 -0.671781 -0.488938 12 1 0 2.771195 -1.406394 -1.289234 13 1 0 3.478355 0.115807 -0.739522 14 1 0 3.105216 -1.159484 0.425710 15 8 0 -1.442380 -0.189904 -1.115452 16 8 0 -2.017851 1.165834 -0.852259 17 1 0 -1.211253 1.610492 -0.567453 18 1 0 0.621255 -1.544282 1.064025 19 8 0 1.541193 0.878063 0.703666 20 8 0 0.403919 1.731824 0.686065 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2604867 1.1285432 0.9812670 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 509.5601865074 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 509.5480483027 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.26D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Lowest energy guess from the checkpoint file: "24-hp-ss-avtz-15-b69.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999923 0.011671 -0.003404 0.002561 Ang= 1.42 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999518 -0.029846 0.006738 -0.005165 Ang= -3.56 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7616 S= 0.5058 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) = -497.847068064 A.U. after 12 cycles NFock= 12 Conv=0.74D-08 -V/T= 2.0054 = 0.0000 = 0.0000 = 0.5000 = 0.7616 S= 0.5058 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7616, after 0.7501 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 6 -0.000889201 0.000476697 0.000754101 2 1 -0.000709659 -0.001708056 0.000196617 3 1 0.000261329 -0.000244408 0.002096976 4 1 -0.001587427 0.000726921 0.000239761 5 6 -0.000883307 -0.000887898 -0.002137009 6 1 -0.004794738 0.000892162 0.004358078 7 6 -0.000753550 -0.001787305 -0.000052511 8 1 0.000214884 -0.001289085 -0.000899585 9 6 0.004217532 -0.000613568 0.001153275 10 1 -0.000394570 0.001006520 -0.001255584 11 6 0.000769270 -0.000653247 -0.001540648 12 1 0.000631405 -0.001208786 -0.001257396 13 1 0.001641529 0.000992219 -0.000348949 14 1 0.000790690 -0.000839041 0.001331569 15 8 0.002452449 -0.007901018 -0.002318527 16 8 -0.006755856 0.006283912 0.000334380 17 1 0.003632547 0.003952974 0.000258917 18 1 0.000461794 -0.000988278 0.001333542 19 8 0.000022723 0.002127224 -0.002674836 20 8 0.001672156 0.001662061 0.000427831 ------------------------------------------------------------------- Cartesian Forces: Max 0.007901018 RMS 0.002281025 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010562039 RMS 0.002391227 Search for a local minimum. Step number 4 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 4 ITU= 0 -1 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00238 0.00393 0.00420 0.00633 0.00819 Eigenvalues --- 0.00953 0.01097 0.02421 0.03644 0.04024 Eigenvalues --- 0.04247 0.05395 0.05629 0.05743 0.06242 Eigenvalues --- 0.07255 0.07356 0.07397 0.09673 0.13619 Eigenvalues --- 0.15536 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16004 0.16228 0.16377 0.19547 Eigenvalues --- 0.21630 0.24532 0.24800 0.24881 0.28713 Eigenvalues --- 0.30023 0.32143 0.32544 0.33203 0.33382 Eigenvalues --- 0.33648 0.33925 0.34007 0.34131 0.34194 Eigenvalues --- 0.34292 0.34371 0.35107 0.36515 0.42531 Eigenvalues --- 0.51227 0.52371 0.578391000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.27249511D-03 EMin= 2.37680699D-03 Quartic linear search produced a step of -0.00090. Iteration 1 RMS(Cart)= 0.03763959 RMS(Int)= 0.00170527 Iteration 2 RMS(Cart)= 0.00161470 RMS(Int)= 0.00001461 Iteration 3 RMS(Cart)= 0.00000386 RMS(Int)= 0.00001444 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001444 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06710 0.00181 0.00001 0.00376 0.00376 2.07086 R2 2.05724 0.00201 0.00000 0.00410 0.00410 2.06134 R3 2.05152 0.00168 0.00000 0.00338 0.00339 2.05490 R4 2.79886 0.00445 0.00001 0.00926 0.00927 2.80813 R5 2.80964 0.00450 0.00001 0.00956 0.00957 2.81920 R6 2.50695 0.00269 0.00001 0.00226 0.00227 2.50921 R7 1.80986 0.00556 0.00001 0.00707 0.00708 1.81694 R8 2.07034 0.00158 0.00000 0.00323 0.00323 2.07357 R9 2.87807 0.00537 0.00001 0.01363 0.01363 2.89170 R10 2.05965 0.00166 0.00000 0.00336 0.00336 2.06301 R11 2.05862 0.00164 0.00000 0.00352 0.00352 2.06214 R12 2.85623 0.00437 0.00001 0.01037 0.01038 2.86661 R13 2.69123 0.00437 0.00001 0.00626 0.00627 2.69750 R14 2.05289 0.00174 0.00000 0.00352 0.00352 2.05642 R15 2.05069 0.00187 0.00000 0.00378 0.00378 2.05447 R16 2.05572 0.00174 0.00000 0.00350 0.00350 2.05922 R17 2.82731 0.01056 0.00000 0.00000 0.00000 2.82731 R18 1.82183 0.00490 0.00001 0.00622 0.00622 1.82806 R19 2.68754 0.00400 0.00002 0.00741 0.00743 2.69497 A1 1.87019 -0.00067 0.00000 -0.00346 -0.00346 1.86672 A2 1.88522 -0.00045 0.00000 -0.00187 -0.00187 1.88335 A3 1.93859 0.00022 0.00000 0.00056 0.00056 1.93915 A4 1.90515 -0.00051 0.00000 -0.00161 -0.00162 1.90353 A5 1.94293 0.00073 0.00000 0.00311 0.00311 1.94604 A6 1.92008 0.00059 0.00000 0.00294 0.00293 1.92301 A7 2.16231 0.00016 0.00000 0.00095 0.00091 2.16322 A8 2.09020 0.00007 0.00000 0.00082 0.00078 2.09098 A9 2.02066 -0.00024 0.00000 0.00046 0.00042 2.02108 A10 1.91049 -0.00042 0.00000 0.00117 0.00117 1.91166 A11 2.00564 0.00024 0.00000 0.00107 0.00107 2.00672 A12 1.91728 0.00032 0.00000 -0.00101 -0.00101 1.91627 A13 1.86801 0.00047 0.00000 0.00159 0.00158 1.86959 A14 1.85803 -0.00015 0.00000 -0.00206 -0.00206 1.85597 A15 1.89824 -0.00049 0.00000 -0.00096 -0.00096 1.89728 A16 1.91963 -0.00031 0.00000 -0.00515 -0.00514 1.91449 A17 1.95064 0.00063 0.00000 0.00534 0.00531 1.95595 A18 1.95664 -0.00026 0.00000 0.00207 0.00199 1.95863 A19 1.92675 -0.00043 0.00000 -0.00363 -0.00360 1.92315 A20 1.89382 -0.00020 0.00000 -0.00803 -0.00802 1.88579 A21 1.81342 0.00059 0.00000 0.00967 0.00964 1.82305 A22 1.91238 0.00075 0.00000 0.00367 0.00367 1.91605 A23 1.92636 0.00059 0.00000 0.00267 0.00266 1.92902 A24 1.93148 0.00015 0.00000 0.00013 0.00013 1.93161 A25 1.89971 -0.00061 0.00000 -0.00221 -0.00222 1.89749 A26 1.89371 -0.00045 0.00000 -0.00179 -0.00179 1.89192 A27 1.89959 -0.00047 0.00000 -0.00262 -0.00262 1.89697 A28 1.92307 0.00519 0.00000 0.00924 0.00924 1.93231 A29 1.71945 0.00277 0.00000 0.01340 0.01340 1.73285 A30 1.89323 0.00877 0.00000 0.01779 0.01779 1.91102 A31 1.75446 0.00610 0.00000 0.02901 0.02901 1.78347 D1 -1.35799 0.00012 -0.00001 -0.00892 -0.00893 -1.36692 D2 1.62538 0.00000 0.00001 0.00864 0.00865 1.63403 D3 0.72456 -0.00008 -0.00001 -0.01086 -0.01087 0.71368 D4 -2.57526 -0.00021 0.00001 0.00670 0.00671 -2.56855 D5 2.83878 0.00015 0.00000 -0.00886 -0.00886 2.82992 D6 -0.46104 0.00003 0.00001 0.00871 0.00872 -0.45232 D7 1.80238 0.00028 -0.00002 0.01358 0.01355 1.81593 D8 -2.37875 0.00074 -0.00002 0.01724 0.01722 -2.36153 D9 -0.23188 0.00053 -0.00002 0.01596 0.01594 -0.21594 D10 -1.18673 0.00038 -0.00003 -0.00338 -0.00341 -1.19015 D11 0.91533 0.00084 -0.00003 0.00028 0.00025 0.91558 D12 3.06220 0.00062 -0.00003 -0.00100 -0.00102 3.06117 D13 1.12051 0.00109 -0.00001 0.00883 0.00882 1.12934 D14 -2.16684 0.00101 0.00000 0.02506 0.02506 -2.14178 D15 -0.81601 0.00040 -0.00002 -0.03816 -0.03818 -0.85420 D16 -2.96259 0.00074 -0.00002 -0.03355 -0.03357 -2.99616 D17 1.29266 -0.00024 -0.00003 -0.05051 -0.05054 1.24212 D18 1.30926 0.00037 -0.00002 -0.03479 -0.03482 1.27444 D19 -0.83731 0.00070 -0.00002 -0.03019 -0.03021 -0.86752 D20 -2.86525 -0.00028 -0.00003 -0.04715 -0.04718 -2.91242 D21 -2.97304 0.00019 -0.00002 -0.03685 -0.03688 -3.00992 D22 1.16357 0.00053 -0.00002 -0.03224 -0.03226 1.13131 D23 -0.86436 -0.00045 -0.00003 -0.04921 -0.04923 -0.91360 D24 1.07345 -0.00021 0.00000 -0.00248 -0.00250 1.07095 D25 -3.11797 -0.00013 0.00000 -0.00123 -0.00125 -3.11922 D26 -1.01408 -0.00024 0.00000 -0.00267 -0.00270 -1.01678 D27 -1.06907 0.00005 0.00000 0.00298 0.00298 -1.06609 D28 1.02269 0.00013 0.00000 0.00423 0.00423 1.02692 D29 3.12658 0.00003 0.00000 0.00279 0.00278 3.12936 D30 -3.09646 0.00016 0.00000 0.00878 0.00881 -3.08765 D31 -1.00470 0.00025 0.00000 0.01003 0.01006 -0.99464 D32 1.09919 0.00014 0.00000 0.00859 0.00861 1.10780 D33 -1.31582 0.00131 -0.00001 0.02259 0.02258 -1.29324 D34 0.80771 0.00061 -0.00001 0.01196 0.01196 0.81967 D35 2.85811 0.00033 -0.00002 0.00906 0.00902 2.86713 D36 1.17093 0.00286 -0.00009 0.12361 0.12352 1.29445 D37 1.85583 0.00120 0.00000 0.02257 0.02256 1.87839 Item Value Threshold Converged? Maximum Force 0.008773 0.000450 NO RMS Force 0.002118 0.000300 NO Maximum Displacement 0.154730 0.001800 NO RMS Displacement 0.037417 0.001200 NO Predicted change in Energy=-6.591071D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.045642 -1.103878 1.049756 2 1 0 -2.413344 -2.128373 0.922884 3 1 0 -1.611936 -1.042991 2.048791 4 1 0 -2.899192 -0.432668 0.991587 5 6 0 -1.050022 -0.759104 0.001873 6 1 0 -0.103915 1.421432 1.494897 7 6 0 0.374136 -1.202664 0.027762 8 1 0 0.517067 -2.019455 -0.690892 9 6 0 1.395569 -0.116342 -0.315988 10 1 0 1.093616 0.396020 -1.230926 11 6 0 2.796099 -0.678746 -0.468759 12 1 0 2.816219 -1.400951 -1.282524 13 1 0 3.504002 0.116125 -0.690135 14 1 0 3.110502 -1.181732 0.445344 15 8 0 -1.446162 -0.152287 -1.110760 16 8 0 -1.981465 1.211588 -0.807846 17 1 0 -1.148551 1.670093 -0.629449 18 1 0 0.615962 -1.612304 1.010370 19 8 0 1.514500 0.859711 0.718809 20 8 0 0.367789 1.707492 0.707424 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095852 0.000000 3 H 1.090816 1.757265 0.000000 4 H 1.087407 1.765272 1.774036 0.000000 5 C 1.485998 2.140515 2.141544 2.122622 0.000000 6 H 3.216465 4.273380 2.941820 3.391840 2.806952 7 C 2.628604 3.070542 2.838051 3.498075 1.491859 8 H 3.230421 3.347155 3.604441 4.125464 2.127011 9 C 3.831765 4.482286 3.936488 4.500531 2.548548 10 H 4.160066 4.828066 4.488575 4.644222 2.729338 11 C 5.092061 5.583582 5.089351 5.884683 3.875642 12 H 5.400507 5.722001 5.552868 6.226963 4.124253 13 H 5.942574 6.531048 5.917608 6.643061 4.688714 14 H 5.192032 5.624682 4.989159 6.080781 4.205383 15 O 2.435720 2.996007 3.286882 2.570947 1.327819 16 O 2.969207 3.786461 3.657876 2.604565 2.325266 17 H 3.364435 4.293924 3.840380 3.180268 2.511827 18 H 2.710016 3.074195 2.523086 3.707856 2.126151 19 O 4.079194 4.939459 3.894063 4.607096 3.116302 20 O 3.720974 4.742888 3.644685 3.915890 2.931227 6 7 8 9 10 6 H 0.000000 7 C 3.044158 0.000000 8 H 4.123468 1.097287 0.000000 9 C 2.809360 1.530224 2.129355 0.000000 10 H 3.148914 2.158179 2.541370 1.091239 0.000000 11 C 4.083720 2.527237 2.653456 1.516945 2.152782 12 H 4.920071 2.778477 2.453299 2.145381 2.489805 13 H 4.415343 3.471403 3.671850 2.153954 2.486113 14 H 4.267377 2.768124 2.952747 2.157702 3.060558 15 O 3.326810 2.390190 2.741691 2.950998 2.601068 16 O 2.978565 3.475013 4.086071 3.661923 3.209403 17 H 2.380324 3.317113 4.048558 3.124445 2.648084 18 H 3.155399 1.091698 1.752098 2.145907 3.047118 19 O 1.880721 2.455885 3.357339 1.427456 2.047833 20 O 0.961482 2.988476 3.983429 2.330252 2.450303 11 12 13 14 15 11 C 0.000000 12 H 1.088209 0.000000 13 H 1.087177 1.767905 0.000000 14 H 1.089692 1.766405 1.768781 0.000000 15 O 4.322742 4.444835 4.975249 4.923861 0.000000 16 O 5.149122 5.483471 5.595020 5.764252 1.496149 17 H 4.593814 5.057393 4.905584 5.237138 1.908220 18 H 2.795058 3.184834 3.770936 2.593719 3.298969 19 O 2.328017 3.287918 2.548757 2.605666 3.624498 20 O 3.601975 4.429122 3.784370 3.992340 3.170961 16 17 18 19 20 16 O 0.000000 17 H 0.967366 0.000000 18 H 4.245810 4.071442 0.000000 19 O 3.830961 3.092953 2.646364 0.000000 20 O 2.839183 2.021860 3.342815 1.426116 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 6 0 -2.033936 -1.121316 1.044096 2 1 0 -2.388512 -2.150652 0.919052 3 1 0 -1.603850 -1.052287 2.044166 4 1 0 -2.895597 -0.460939 0.981668 5 6 0 -1.039717 -0.767069 -0.001957 6 1 0 -0.125024 1.429171 1.487622 7 6 0 0.389767 -1.192804 0.029152 8 1 0 0.544876 -2.009728 -0.686820 9 6 0 1.398584 -0.094809 -0.314768 10 1 0 1.092876 0.411235 -1.231972 11 6 0 2.806425 -0.640165 -0.462053 12 1 0 2.837826 -1.364301 -1.273741 13 1 0 3.505015 0.162839 -0.683663 14 1 0 3.124468 -1.136682 0.454325 15 8 0 -1.440219 -0.168293 -1.117380 16 8 0 -1.993293 1.189647 -0.819768 17 1 0 -1.166652 1.658968 -0.640322 18 1 0 0.633884 -1.596697 1.013571 19 8 0 1.502441 0.885494 0.717633 20 8 0 0.345315 1.718908 0.700677 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2490012 1.1355900 0.9795256 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 508.8625250226 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 508.8504159815 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.41D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-ss-avtz-15-b69.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999936 -0.009505 0.004040 -0.004573 Ang= -1.29 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7616 S= 0.5058 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) = -497.847480837 A.U. after 15 cycles NFock= 15 Conv=0.67D-08 -V/T= 2.0056 = 0.0000 = 0.0000 = 0.5000 = 0.7615 S= 0.5058 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7615, after 0.7501 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 6 0.000102648 0.000433863 0.000140396 2 1 -0.000186121 -0.000423309 0.000030765 3 1 0.000151378 -0.000090172 0.000594542 4 1 -0.000428271 0.000289979 -0.000032041 5 6 -0.000221268 -0.000325551 -0.001683845 6 1 -0.000797843 -0.000880012 0.001032630 7 6 0.000366779 -0.000465714 0.000740602 8 1 0.000169401 -0.000031780 -0.000442290 9 6 -0.000526429 0.000428937 0.000079877 10 1 -0.000163899 0.000080013 -0.000816209 11 6 -0.000548773 0.000377181 0.000464349 12 1 -0.000179955 -0.000217801 -0.000353501 13 1 0.000389270 0.000370067 -0.000087942 14 1 0.000277435 -0.000233338 0.000404165 15 8 0.003153825 -0.008554433 -0.001544138 16 8 -0.006128609 0.008488161 0.000444295 17 1 0.000770671 -0.000064441 0.000633209 18 1 0.000100737 -0.000394029 0.000455497 19 8 -0.000185093 0.001204613 0.000915616 20 8 0.003884115 0.000007767 -0.000975977 ------------------------------------------------------------------- Cartesian Forces: Max 0.008554433 RMS 0.001938001 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.009815415 RMS 0.001678317 Search for a local minimum. Step number 5 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 4 5 DE= -4.13D-04 DEPred=-6.59D-04 R= 6.26D-01 TightC=F SS= 1.41D+00 RLast= 1.89D-01 DXNew= 1.2613D-01 5.6568D-01 Trust test= 6.26D-01 RLast= 1.89D-01 DXMaxT set to 1.26D-01 ITU= 1 0 -1 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00373 0.00393 0.00420 0.00548 0.00819 Eigenvalues --- 0.00953 0.01281 0.02573 0.03883 0.04089 Eigenvalues --- 0.04756 0.05407 0.05615 0.05712 0.05953 Eigenvalues --- 0.07217 0.07334 0.07704 0.09675 0.11112 Eigenvalues --- 0.13752 0.15995 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16005 0.16025 0.17264 0.19625 Eigenvalues --- 0.24183 0.24515 0.24866 0.26993 0.28839 Eigenvalues --- 0.30536 0.31833 0.32945 0.33065 0.33206 Eigenvalues --- 0.33446 0.33894 0.33982 0.34109 0.34205 Eigenvalues --- 0.34301 0.34371 0.35083 0.38251 0.40229 Eigenvalues --- 0.50752 0.52403 0.578101000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.07856375D-03 EMin= 3.72837895D-03 Quartic linear search produced a step of -0.25999. Iteration 1 RMS(Cart)= 0.06944257 RMS(Int)= 0.00273310 Iteration 2 RMS(Cart)= 0.00275403 RMS(Int)= 0.00001956 Iteration 3 RMS(Cart)= 0.00002033 RMS(Int)= 0.00001321 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001321 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07086 0.00046 -0.00098 0.00250 0.00153 2.07239 R2 2.06134 0.00060 -0.00107 0.00404 0.00298 2.06432 R3 2.05490 0.00052 -0.00088 0.00292 0.00204 2.05694 R4 2.80813 0.00071 -0.00241 0.01126 0.00885 2.81698 R5 2.81920 0.00261 -0.00249 0.01443 0.01194 2.83115 R6 2.50921 0.00099 -0.00059 -0.00180 -0.00239 2.50682 R7 1.81694 0.00150 -0.00184 0.00598 0.00414 1.82107 R8 2.07357 0.00034 -0.00084 0.00167 0.00083 2.07440 R9 2.89170 0.00209 -0.00354 0.02105 0.01751 2.90921 R10 2.06301 0.00058 -0.00087 0.00293 0.00205 2.06506 R11 2.06214 0.00077 -0.00092 0.00453 0.00361 2.06575 R12 2.86661 -0.00021 -0.00270 0.01070 0.00800 2.87461 R13 2.69750 0.00118 -0.00163 0.00365 0.00202 2.69952 R14 2.05642 0.00041 -0.00092 0.00257 0.00165 2.05807 R15 2.05447 0.00054 -0.00098 0.00338 0.00239 2.05686 R16 2.05922 0.00053 -0.00091 0.00308 0.00217 2.06139 R17 2.82731 0.00982 0.00000 0.00000 0.00000 2.82731 R18 1.82806 0.00075 -0.00162 0.00370 0.00208 1.83014 R19 2.69497 -0.00300 -0.00193 -0.01187 -0.01380 2.68117 A1 1.86672 -0.00015 0.00090 -0.00535 -0.00445 1.86227 A2 1.88335 -0.00006 0.00049 -0.00196 -0.00147 1.88188 A3 1.93915 0.00007 -0.00014 0.00009 -0.00006 1.93909 A4 1.90353 -0.00003 0.00042 -0.00218 -0.00177 1.90176 A5 1.94604 0.00017 -0.00081 0.00417 0.00336 1.94939 A6 1.92301 -0.00001 -0.00076 0.00472 0.00395 1.92696 A7 2.16322 -0.00126 -0.00024 -0.00292 -0.00315 2.16008 A8 2.09098 -0.00120 -0.00020 -0.00159 -0.00179 2.08919 A9 2.02108 0.00236 -0.00011 0.00446 0.00436 2.02543 A10 1.91166 -0.00244 -0.00030 -0.00641 -0.00672 1.90493 A11 2.00672 0.00597 -0.00028 0.01474 0.01445 2.02117 A12 1.91627 -0.00106 0.00026 0.00037 0.00062 1.91689 A13 1.86959 -0.00151 -0.00041 -0.00074 -0.00114 1.86844 A14 1.85597 0.00077 0.00053 -0.00437 -0.00385 1.85212 A15 1.89728 -0.00207 0.00025 -0.00503 -0.00481 1.89247 A16 1.91449 0.00004 0.00134 -0.00650 -0.00518 1.90930 A17 1.95595 -0.00119 -0.00138 0.00077 -0.00067 1.95528 A18 1.95863 0.00248 -0.00052 0.00931 0.00878 1.96741 A19 1.92315 0.00038 0.00094 -0.00861 -0.00769 1.91546 A20 1.88579 0.00037 0.00209 -0.00588 -0.00375 1.88204 A21 1.82305 -0.00211 -0.00251 0.01117 0.00864 1.83169 A22 1.91605 -0.00033 -0.00095 0.00541 0.00445 1.92049 A23 1.92902 0.00007 -0.00069 0.00491 0.00421 1.93323 A24 1.93161 0.00023 -0.00003 -0.00130 -0.00133 1.93027 A25 1.89749 0.00008 0.00058 -0.00305 -0.00249 1.89501 A26 1.89192 0.00006 0.00047 -0.00244 -0.00197 1.88995 A27 1.89697 -0.00011 0.00068 -0.00379 -0.00310 1.89387 A28 1.93231 0.00292 -0.00240 0.01689 0.01448 1.94679 A29 1.73285 -0.00061 -0.00348 0.02164 0.01816 1.75101 A30 1.91102 0.00197 -0.00463 0.03588 0.03126 1.94228 A31 1.78347 -0.00038 -0.00754 0.05742 0.04988 1.83336 D1 -1.36692 0.00032 0.00232 -0.00144 0.00088 -1.36604 D2 1.63403 -0.00035 -0.00225 -0.00153 -0.00377 1.63026 D3 0.71368 0.00029 0.00283 -0.00537 -0.00255 0.71113 D4 -2.56855 -0.00038 -0.00174 -0.00547 -0.00721 -2.57576 D5 2.82992 0.00035 0.00230 -0.00212 0.00018 2.83009 D6 -0.45232 -0.00031 -0.00227 -0.00222 -0.00448 -0.45680 D7 1.81593 -0.00034 -0.00352 0.05289 0.04938 1.86531 D8 -2.36153 -0.00003 -0.00448 0.05726 0.05276 -2.30877 D9 -0.21594 0.00075 -0.00415 0.06167 0.05753 -0.15841 D10 -1.19015 0.00056 0.00089 0.05340 0.05431 -1.13584 D11 0.91558 0.00086 -0.00007 0.05777 0.05768 0.97326 D12 3.06117 0.00165 0.00027 0.06218 0.06246 3.12363 D13 1.12934 -0.00186 -0.00229 -0.01707 -0.01936 1.10997 D14 -2.14178 -0.00273 -0.00651 -0.01770 -0.02422 -2.16600 D15 -0.85420 0.00035 0.00993 0.04244 0.05236 -0.80183 D16 -2.99616 0.00065 0.00873 0.05754 0.06626 -2.92990 D17 1.24212 0.00246 0.01314 0.03666 0.04979 1.29191 D18 1.27444 0.00000 0.00905 0.04330 0.05236 1.32681 D19 -0.86752 0.00029 0.00785 0.05840 0.06626 -0.80126 D20 -2.91242 0.00211 0.01227 0.03753 0.04979 -2.86264 D21 -3.00992 -0.00090 0.00959 0.03535 0.04495 -2.96497 D22 1.13131 -0.00060 0.00839 0.05045 0.05884 1.19015 D23 -0.91360 0.00121 0.01280 0.02958 0.04237 -0.87122 D24 1.07095 -0.00048 0.00065 -0.00555 -0.00490 1.06605 D25 -3.11922 -0.00054 0.00032 -0.00279 -0.00245 -3.12167 D26 -1.01678 -0.00048 0.00070 -0.00516 -0.00446 -1.02123 D27 -1.06609 0.00002 -0.00077 0.00839 0.00760 -1.05849 D28 1.02692 -0.00004 -0.00110 0.01116 0.01005 1.03697 D29 3.12936 0.00001 -0.00072 0.00878 0.00805 3.13741 D30 -3.08765 0.00053 -0.00229 0.01327 0.01097 -3.07668 D31 -0.99464 0.00047 -0.00262 0.01603 0.01342 -0.98122 D32 1.10780 0.00053 -0.00224 0.01365 0.01142 1.11922 D33 -1.29324 -0.00177 -0.00587 -0.00183 -0.00767 -1.30091 D34 0.81967 0.00009 -0.00311 -0.00808 -0.01119 0.80848 D35 2.86713 -0.00035 -0.00234 -0.01506 -0.01744 2.84969 D36 1.29445 -0.00103 -0.03211 -0.08016 -0.11228 1.18217 D37 1.87839 -0.00077 -0.00587 -0.12309 -0.12896 1.74943 Item Value Threshold Converged? Maximum Force 0.005971 0.000450 NO RMS Force 0.001315 0.000300 NO Maximum Displacement 0.253810 0.001800 NO RMS Displacement 0.069966 0.001200 NO Predicted change in Energy=-6.344876D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.054313 -1.073035 1.048365 2 1 0 -2.409399 -2.107547 0.968615 3 1 0 -1.625064 -0.964580 2.047015 4 1 0 -2.918239 -0.416616 0.961508 5 6 0 -1.057683 -0.764121 -0.016265 6 1 0 -0.091076 1.391295 1.552377 7 6 0 0.376774 -1.193210 0.036221 8 1 0 0.535370 -2.007867 -0.682237 9 6 0 1.414799 -0.101850 -0.282305 10 1 0 1.102427 0.446884 -1.174658 11 6 0 2.804928 -0.681483 -0.495728 12 1 0 2.796721 -1.369609 -1.339833 13 1 0 3.525362 0.108572 -0.699433 14 1 0 3.132368 -1.229056 0.389074 15 8 0 -1.461351 -0.219102 -1.156332 16 8 0 -2.046768 1.140401 -0.938382 17 1 0 -1.255323 1.628969 -0.668484 18 1 0 0.603583 -1.608834 1.021102 19 8 0 1.567810 0.841051 0.779865 20 8 0 0.464308 1.730703 0.841735 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096659 0.000000 3 H 1.092391 1.756275 0.000000 4 H 1.088485 1.765847 1.775075 0.000000 5 C 1.490683 2.145208 2.149239 2.130369 0.000000 6 H 3.190807 4.237605 2.854459 3.407422 2.835628 7 C 2.636108 3.077033 2.846563 3.509468 1.498178 8 H 3.251976 3.377412 3.633832 4.142631 2.127966 9 C 3.840393 4.495788 3.925659 4.519001 2.573430 10 H 4.149337 4.842691 4.450912 4.634069 2.733950 11 C 5.113683 5.600639 5.115713 5.911711 3.893131 12 H 5.415162 5.742575 5.584530 6.234191 4.120058 13 H 5.965213 6.550951 5.934773 6.674919 4.715147 14 H 5.230742 5.640815 5.044985 6.131687 4.235208 15 O 2.437518 2.996735 3.293019 2.578135 1.326555 16 O 2.974310 3.783821 3.677142 2.606405 2.335764 17 H 3.299512 4.239521 3.773214 3.099449 2.488238 18 H 2.711500 3.054428 2.536618 3.718624 2.132949 19 O 4.105556 4.954599 3.880776 4.662549 3.178618 20 O 3.774533 4.796505 3.617006 4.008361 3.045779 6 7 8 9 10 6 H 0.000000 7 C 3.032702 0.000000 8 H 4.115852 1.097725 0.000000 9 C 2.804139 1.539487 2.136877 0.000000 10 H 3.122993 2.163957 2.567067 1.093150 0.000000 11 C 4.108281 2.537866 2.635332 1.521178 2.152362 12 H 4.932225 2.789406 2.439983 2.152972 2.489490 13 H 4.449118 3.485603 3.663286 2.161655 2.492169 14 H 4.313942 2.778324 2.915245 2.161339 3.061812 15 O 3.436297 2.397869 2.722378 3.008307 2.648931 16 O 3.176722 3.502734 4.079784 3.735782 3.233299 17 H 2.518767 3.335423 4.053806 3.205373 2.685614 18 H 3.124992 1.092784 1.750784 2.151265 3.048964 19 O 1.910876 2.471799 3.364522 1.428524 2.047464 20 O 0.963671 3.034104 4.037877 2.350564 2.474112 11 12 13 14 15 11 C 0.000000 12 H 1.089082 0.000000 13 H 1.088443 1.768064 0.000000 14 H 1.090839 1.766787 1.768769 0.000000 15 O 4.341812 4.414580 5.018310 4.950812 0.000000 16 O 5.201360 5.469981 5.671895 5.848069 1.496149 17 H 4.674790 5.085394 5.016723 5.342150 1.922449 18 H 2.829606 3.231269 3.800857 2.634092 3.307042 19 O 2.340022 3.300054 2.560636 2.624100 3.748146 20 O 3.617451 4.450992 3.791644 4.010439 3.391486 16 17 18 19 20 16 O 0.000000 17 H 0.968467 0.000000 18 H 4.292112 4.097999 0.000000 19 O 4.013372 3.269344 2.643835 0.000000 20 O 3.134130 2.290904 3.347249 1.418812 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 6 0 -2.038094 -0.946948 1.186357 2 1 0 -2.401760 -1.981375 1.205618 3 1 0 -1.580734 -0.756806 2.160002 4 1 0 -2.899939 -0.292968 1.066638 5 6 0 -1.069343 -0.739291 0.072563 6 1 0 -0.046190 1.534490 1.423067 7 6 0 0.363284 -1.174683 0.123070 8 1 0 0.496827 -2.049401 -0.526571 9 6 0 1.398964 -0.123753 -0.316174 10 1 0 1.065512 0.348960 -1.243714 11 6 0 2.778984 -0.731589 -0.516328 12 1 0 2.743115 -1.489603 -1.297499 13 1 0 3.498476 0.031776 -0.806695 14 1 0 3.127297 -1.203926 0.403186 15 8 0 -1.500926 -0.290774 -1.098896 16 8 0 -2.071518 1.087444 -0.983124 17 1 0 -1.269853 1.590528 -0.777772 18 1 0 0.614604 -1.506092 1.133606 19 8 0 1.587211 0.905567 0.656320 20 8 0 0.491467 1.806763 0.671101 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1888192 1.0845889 0.9597146 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 503.6836725747 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 503.6716130002 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.60D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-ss-avtz-15-b69.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999016 0.042015 -0.010771 0.009266 Ang= 5.08 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7617 S= 0.5058 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) = -497.846559592 A.U. after 16 cycles NFock= 16 Conv=0.45D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7618 S= 0.5059 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7618, after 0.7501 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 6 0.000810227 0.000485721 0.000130527 2 1 0.000154291 0.000110862 -0.000291499 3 1 0.000139017 0.000065343 -0.000552267 4 1 0.000324833 -0.000030125 -0.000335453 5 6 0.000831073 0.000424332 0.001577904 6 1 0.003832685 -0.004374123 0.001094671 7 6 0.000805314 0.001078919 0.000703342 8 1 0.000125440 0.000802996 -0.000352193 9 6 -0.005119805 0.001569478 -0.003338655 10 1 -0.000247279 -0.000411211 -0.000160627 11 6 -0.001075023 0.000923204 0.002758235 12 1 -0.000972147 0.000387478 0.000095104 13 1 -0.000673399 0.000194658 0.000185082 14 1 0.000090224 0.000033894 -0.000084837 15 8 0.005941834 -0.009609914 -0.002234848 16 8 -0.003841559 0.009735906 0.003977080 17 1 0.000945067 -0.000542703 -0.000789394 18 1 -0.000562868 0.000187335 -0.000064777 19 8 0.002204573 -0.003325231 0.005953637 20 8 -0.003712498 0.002293180 -0.008271031 ------------------------------------------------------------------- Cartesian Forces: Max 0.009735906 RMS 0.002867595 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015510415 RMS 0.002955222 Search for a local minimum. Step number 6 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 4 6 5 DE= 9.21D-04 DEPred=-6.34D-04 R=-1.45D+00 Trust test=-1.45D+00 RLast= 2.87D-01 DXMaxT set to 6.31D-02 ITU= -1 1 0 -1 -1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.75547. Iteration 1 RMS(Cart)= 0.05296730 RMS(Int)= 0.00156881 Iteration 2 RMS(Cart)= 0.00155135 RMS(Int)= 0.00000572 Iteration 3 RMS(Cart)= 0.00000710 RMS(Int)= 0.00000269 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000269 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07239 -0.00013 -0.00115 0.00000 -0.00115 2.07123 R2 2.06432 -0.00044 -0.00225 0.00000 -0.00225 2.06207 R3 2.05694 -0.00025 -0.00154 0.00000 -0.00154 2.05540 R4 2.81698 -0.00183 -0.00669 0.00000 -0.00669 2.81029 R5 2.83115 -0.00495 -0.00902 0.00000 -0.00902 2.82212 R6 2.50682 -0.00192 0.00181 0.00000 0.00181 2.50863 R7 1.82107 0.00014 -0.00312 0.00000 -0.00312 1.81795 R8 2.07440 -0.00035 -0.00062 0.00000 -0.00062 2.07377 R9 2.90921 -0.00538 -0.01322 0.00000 -0.01322 2.89598 R10 2.06506 -0.00025 -0.00155 0.00000 -0.00155 2.06351 R11 2.06575 0.00000 -0.00273 0.00000 -0.00273 2.06303 R12 2.87461 -0.00340 -0.00604 0.00000 -0.00604 2.86857 R13 2.69952 -0.00423 -0.00152 0.00000 -0.00152 2.69799 R14 2.05807 -0.00031 -0.00125 0.00000 -0.00125 2.05682 R15 2.05686 -0.00034 -0.00181 0.00000 -0.00181 2.05505 R16 2.06139 -0.00006 -0.00164 0.00000 -0.00164 2.05975 R17 2.82731 0.00995 0.00000 0.00000 0.00000 2.82731 R18 1.83014 0.00028 -0.00157 0.00000 -0.00157 1.82857 R19 2.68117 -0.00171 0.01043 0.00000 0.01043 2.69159 A1 1.86227 0.00038 0.00336 0.00000 0.00336 1.86564 A2 1.88188 0.00029 0.00111 0.00000 0.00111 1.88299 A3 1.93909 -0.00028 0.00004 0.00000 0.00004 1.93913 A4 1.90176 0.00041 0.00134 0.00000 0.00134 1.90310 A5 1.94939 -0.00033 -0.00254 0.00000 -0.00253 1.94686 A6 1.92696 -0.00042 -0.00299 0.00000 -0.00298 1.92398 A7 2.16008 0.00100 0.00238 0.00000 0.00238 2.16246 A8 2.08919 0.00120 0.00135 0.00000 0.00135 2.09054 A9 2.02543 -0.00205 -0.00329 0.00000 -0.00329 2.02214 A10 1.90493 0.00378 0.00508 0.00000 0.00508 1.91001 A11 2.02117 -0.00870 -0.01092 0.00000 -0.01092 2.01025 A12 1.91689 0.00128 -0.00047 0.00000 -0.00047 1.91643 A13 1.86844 0.00144 0.00086 0.00000 0.00086 1.86931 A14 1.85212 -0.00077 0.00291 0.00000 0.00291 1.85503 A15 1.89247 0.00353 0.00363 0.00000 0.00364 1.89611 A16 1.90930 -0.00034 0.00391 0.00000 0.00392 1.91322 A17 1.95528 0.00182 0.00051 0.00000 0.00052 1.95580 A18 1.96741 -0.00262 -0.00663 0.00000 -0.00663 1.96078 A19 1.91546 0.00014 0.00581 0.00000 0.00581 1.92127 A20 1.88204 0.00053 0.00284 0.00000 0.00283 1.88487 A21 1.83169 0.00050 -0.00652 0.00000 -0.00652 1.82517 A22 1.92049 -0.00136 -0.00336 0.00000 -0.00336 1.91714 A23 1.93323 -0.00074 -0.00318 0.00000 -0.00318 1.93005 A24 1.93027 0.00058 0.00101 0.00000 0.00101 1.93128 A25 1.89501 0.00088 0.00188 0.00000 0.00188 1.89689 A26 1.88995 0.00047 0.00149 0.00000 0.00149 1.89144 A27 1.89387 0.00022 0.00234 0.00000 0.00234 1.89621 A28 1.94679 -0.00575 -0.01094 0.00000 -0.01094 1.93585 A29 1.75101 -0.00191 -0.01372 0.00000 -0.01372 1.73729 A30 1.94228 -0.01551 -0.02361 0.00000 -0.02361 1.91866 A31 1.83336 -0.01077 -0.03768 0.00000 -0.03768 1.79567 D1 -1.36604 -0.00063 -0.00067 0.00000 -0.00067 -1.36670 D2 1.63026 0.00052 0.00285 0.00000 0.00285 1.63311 D3 0.71113 -0.00055 0.00193 0.00000 0.00193 0.71306 D4 -2.57576 0.00060 0.00545 0.00000 0.00545 -2.57032 D5 2.83009 -0.00054 -0.00014 0.00000 -0.00014 2.82996 D6 -0.45680 0.00061 0.00338 0.00000 0.00338 -0.45342 D7 1.86531 0.00120 -0.03730 0.00000 -0.03731 1.82800 D8 -2.30877 -0.00002 -0.03985 0.00000 -0.03985 -2.34862 D9 -0.15841 -0.00075 -0.04346 0.00000 -0.04346 -0.20187 D10 -1.13584 -0.00014 -0.04103 0.00000 -0.04103 -1.17687 D11 0.97326 -0.00137 -0.04358 0.00000 -0.04357 0.92969 D12 3.12363 -0.00210 -0.04719 0.00000 -0.04719 3.07645 D13 1.10997 0.00147 0.01463 0.00000 0.01463 1.12460 D14 -2.16600 0.00276 0.01830 0.00000 0.01830 -2.14770 D15 -0.80183 -0.00072 -0.03956 0.00000 -0.03956 -0.84139 D16 -2.92990 -0.00187 -0.05005 0.00000 -0.05005 -2.97995 D17 1.29191 -0.00198 -0.03761 0.00000 -0.03761 1.25430 D18 1.32681 -0.00050 -0.03956 0.00000 -0.03956 1.28725 D19 -0.80126 -0.00165 -0.05005 0.00000 -0.05005 -0.85131 D20 -2.86264 -0.00176 -0.03761 0.00000 -0.03761 -2.90025 D21 -2.96497 0.00105 -0.03396 0.00000 -0.03396 -2.99893 D22 1.19015 -0.00010 -0.04445 0.00000 -0.04446 1.14570 D23 -0.87122 -0.00021 -0.03201 0.00000 -0.03201 -0.90324 D24 1.06605 0.00103 0.00370 0.00000 0.00370 1.06975 D25 -3.12167 0.00077 0.00185 0.00000 0.00185 -3.11982 D26 -1.02123 0.00095 0.00337 0.00000 0.00337 -1.01787 D27 -1.05849 0.00014 -0.00574 0.00000 -0.00574 -1.06423 D28 1.03697 -0.00011 -0.00759 0.00000 -0.00759 1.02938 D29 3.13741 0.00006 -0.00608 0.00000 -0.00608 3.13133 D30 -3.07668 -0.00080 -0.00829 0.00000 -0.00829 -3.08497 D31 -0.98122 -0.00105 -0.01014 0.00000 -0.01014 -0.99136 D32 1.11922 -0.00088 -0.00863 0.00000 -0.00863 1.11059 D33 -1.30091 0.00155 0.00579 0.00000 0.00579 -1.29512 D34 0.80848 -0.00016 0.00845 0.00000 0.00845 0.81693 D35 2.84969 0.00049 0.01318 0.00000 0.01318 2.86287 D36 1.18217 0.00144 0.08482 0.00000 0.08482 1.26700 D37 1.74943 0.00023 0.09742 0.00000 0.09742 1.84685 Item Value Threshold Converged? Maximum Force 0.015510 0.000450 NO RMS Force 0.002772 0.000300 NO Maximum Displacement 0.192390 0.001800 NO RMS Displacement 0.052890 0.001200 NO Predicted change in Energy=-6.036341D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.047738 -1.096484 1.049565 2 1 0 -2.412205 -2.123706 0.934229 3 1 0 -1.615058 -1.023850 2.048681 4 1 0 -2.903952 -0.428902 0.984302 5 6 0 -1.051990 -0.760299 -0.002605 6 1 0 -0.101036 1.412960 1.509708 7 6 0 0.374772 -1.200247 0.029811 8 1 0 0.521596 -2.016568 -0.688754 9 6 0 1.400255 -0.112654 -0.307899 10 1 0 1.095722 0.408554 -1.217529 11 6 0 2.798388 -0.679622 -0.475332 12 1 0 2.811583 -1.393764 -1.296606 13 1 0 3.509370 0.114108 -0.692411 14 1 0 3.116065 -1.193498 0.431891 15 8 0 -1.450170 -0.168584 -1.122251 16 8 0 -1.998017 1.194783 -0.840190 17 1 0 -1.173919 1.660286 -0.638973 18 1 0 0.612924 -1.611251 1.013042 19 8 0 1.527538 0.855552 0.733615 20 8 0 0.391102 1.714149 0.739927 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096049 0.000000 3 H 1.091201 1.757024 0.000000 4 H 1.087670 1.765413 1.774292 0.000000 5 C 1.487143 2.141663 2.143426 2.124517 0.000000 6 H 3.209157 4.263882 2.919040 3.394826 2.813265 7 C 2.630441 3.072132 2.840137 3.500865 1.493404 8 H 3.235705 3.354511 3.611694 4.129671 2.127249 9 C 3.833965 4.485763 3.933937 4.505108 2.554635 10 H 4.157667 4.831972 4.479758 4.641851 2.730371 11 C 5.097453 5.587711 5.095845 5.891525 3.880128 12 H 5.404248 5.726902 5.560839 6.229032 4.123459 13 H 5.948232 6.535964 5.921849 6.651085 4.695363 14 H 5.201518 5.628445 5.002630 6.093469 4.212972 15 O 2.436160 2.996185 3.288385 2.572706 1.327510 16 O 2.970447 3.785827 3.662590 2.604966 2.327845 17 H 3.348806 4.280994 3.823960 3.161130 2.505806 18 H 2.710248 3.069239 2.526162 3.710417 2.127815 19 O 4.085691 4.943461 3.890689 4.620689 3.131607 20 O 3.734097 4.756619 3.637878 3.938244 2.959183 6 7 8 9 10 6 H 0.000000 7 C 3.040614 0.000000 8 H 4.120991 1.097394 0.000000 9 C 2.808036 1.532489 2.131193 0.000000 10 H 3.143068 2.159597 2.547634 1.091706 0.000000 11 C 4.089736 2.529848 2.648916 1.517980 2.152686 12 H 4.923052 2.781165 2.449778 2.147238 2.489735 13 H 4.423955 3.474887 3.669685 2.155838 2.487599 14 H 4.278440 2.770632 2.943562 2.158591 3.060873 15 O 3.353901 2.392068 2.736938 2.964999 2.612227 16 O 3.027897 3.481838 4.084625 3.679807 3.214305 17 H 2.414348 3.320898 4.049260 3.143135 2.655716 18 H 3.146787 1.091963 1.751779 2.147224 3.047646 19 O 1.888194 2.459780 3.359186 1.427717 2.047739 20 O 0.962018 2.999706 3.997050 2.335281 2.456155 11 12 13 14 15 11 C 0.000000 12 H 1.088422 0.000000 13 H 1.087487 1.767947 0.000000 14 H 1.089972 1.766499 1.768779 0.000000 15 O 4.327807 4.437793 4.986152 4.931157 0.000000 16 O 5.162559 5.480980 5.614357 5.785837 1.496149 17 H 4.613152 5.063983 4.932212 5.262584 1.911710 18 H 2.803469 3.196228 3.778205 2.603453 3.301079 19 O 2.330960 3.290895 2.551656 2.610184 3.655111 20 O 3.605832 4.434559 3.786201 3.996839 3.225317 16 17 18 19 20 16 O 0.000000 17 H 0.967636 0.000000 18 H 4.257383 4.077366 0.000000 19 O 3.875755 3.135197 2.645697 0.000000 20 O 2.911082 2.086517 3.343962 1.424330 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 6 0 -2.035291 -1.084264 1.077167 2 1 0 -2.392078 -2.116421 0.984005 3 1 0 -1.598805 -0.988279 2.072650 4 1 0 -2.897069 -0.424876 1.002511 5 6 0 -1.046896 -0.761345 0.013967 6 1 0 -0.106610 1.449111 1.478278 7 6 0 0.383452 -1.189318 0.048639 8 1 0 0.533599 -2.018653 -0.654164 9 6 0 1.398750 -0.100655 -0.315372 10 1 0 1.086074 0.399861 -1.233816 11 6 0 2.800599 -0.659838 -0.477842 12 1 0 2.815858 -1.390120 -1.284762 13 1 0 3.504279 0.134965 -0.713952 14 1 0 3.126349 -1.152970 0.437990 15 8 0 -1.454700 -0.195269 -1.115429 16 8 0 -2.012130 1.169109 -0.858119 17 1 0 -1.190884 1.645008 -0.669989 18 1 0 0.629196 -1.578709 1.038775 19 8 0 1.522912 0.889139 0.706033 20 8 0 0.379719 1.738723 0.700405 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2335600 1.1227574 0.9747985 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 507.5441309934 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 507.5320276805 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.45D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Lowest energy guess from the checkpoint file: "24-hp-ss-avtz-15-b69.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999956 0.008713 -0.002582 0.002110 Ang= 1.07 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999386 -0.033310 0.008200 -0.007144 Ang= -4.02 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7616 S= 0.5058 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) = -497.847619142 A.U. after 9 cycles NFock= 9 Conv=0.88D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7616 S= 0.5058 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7616, after 0.7501 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 6 0.000278261 0.000442782 0.000133671 2 1 -0.000098473 -0.000288733 -0.000043822 3 1 0.000148417 -0.000040028 0.000314552 4 1 -0.000242160 0.000213787 -0.000109334 5 6 0.000043918 -0.000169209 -0.000885806 6 1 0.000414903 -0.001682799 0.001055695 7 6 0.000478699 -0.000041678 0.000735593 8 1 0.000158532 0.000175574 -0.000423961 9 6 -0.001674966 0.000666418 -0.000751178 10 1 -0.000190241 -0.000042190 -0.000653518 11 6 -0.000700081 0.000526789 0.001022152 12 1 -0.000376854 -0.000068140 -0.000252758 13 1 0.000127783 0.000326477 -0.000021958 14 1 0.000232846 -0.000172896 0.000281735 15 8 0.003849278 -0.008861358 -0.001761155 16 8 -0.005232366 0.008823480 0.001516110 17 1 0.000957149 -0.000087859 0.000381640 18 1 -0.000060631 -0.000251331 0.000326822 19 8 0.000345221 0.000208461 0.002216327 20 8 0.001540764 0.000322454 -0.003080806 ------------------------------------------------------------------- Cartesian Forces: Max 0.008861358 RMS 0.001980803 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009882028 RMS 0.001252906 Search for a local minimum. Step number 7 out of a maximum of 97 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 6 5 7 ITU= 0 -1 1 0 -1 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00388 0.00394 0.00417 0.00638 0.00819 Eigenvalues --- 0.00953 0.01389 0.02793 0.03894 0.04202 Eigenvalues --- 0.04913 0.05611 0.05702 0.05784 0.05911 Eigenvalues --- 0.07213 0.07330 0.07907 0.09726 0.13629 Eigenvalues --- 0.15760 0.15997 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16026 0.16421 0.17337 0.19734 Eigenvalues --- 0.24286 0.24839 0.25168 0.27183 0.29871 Eigenvalues --- 0.30614 0.32491 0.32858 0.33184 0.33343 Eigenvalues --- 0.33889 0.33966 0.34108 0.34197 0.34280 Eigenvalues --- 0.34370 0.34576 0.36840 0.38691 0.50759 Eigenvalues --- 0.52352 0.52970 0.630341000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.69294411D-04 EMin= 3.88267371D-03 Quartic linear search produced a step of -0.02212. Iteration 1 RMS(Cart)= 0.01411232 RMS(Int)= 0.00032034 Iteration 2 RMS(Cart)= 0.00030930 RMS(Int)= 0.00000352 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000352 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07123 0.00031 -0.00001 0.00121 0.00120 2.07243 R2 2.06207 0.00034 -0.00002 0.00127 0.00125 2.06332 R3 2.05540 0.00033 -0.00001 0.00115 0.00114 2.05654 R4 2.81029 0.00008 -0.00005 0.00122 0.00117 2.81146 R5 2.82212 0.00030 -0.00006 0.00123 0.00116 2.82329 R6 2.50863 -0.00004 0.00001 0.00022 0.00023 2.50887 R7 1.81795 0.00116 -0.00002 0.00266 0.00264 1.82059 R8 2.07377 0.00017 0.00000 0.00081 0.00081 2.07458 R9 2.89598 -0.00008 -0.00009 0.00068 0.00058 2.89657 R10 2.06351 0.00038 -0.00001 0.00126 0.00125 2.06476 R11 2.06303 0.00058 -0.00002 0.00170 0.00168 2.06471 R12 2.86857 -0.00100 -0.00004 -0.00153 -0.00157 2.86699 R13 2.69799 -0.00044 -0.00001 -0.00029 -0.00030 2.69769 R14 2.05682 0.00023 -0.00001 0.00096 0.00095 2.05777 R15 2.05505 0.00033 -0.00001 0.00119 0.00118 2.05623 R16 2.05975 0.00038 -0.00001 0.00132 0.00131 2.06105 R17 2.82731 0.00988 0.00000 0.00000 0.00000 2.82731 R18 1.82857 0.00085 -0.00001 0.00227 0.00225 1.83082 R19 2.69159 -0.00239 0.00007 -0.00352 -0.00345 2.68815 A1 1.86564 -0.00002 0.00002 -0.00043 -0.00041 1.86523 A2 1.88299 0.00003 0.00001 -0.00021 -0.00021 1.88279 A3 1.93913 -0.00002 0.00000 -0.00015 -0.00015 1.93898 A4 1.90310 0.00008 0.00001 0.00041 0.00042 1.90352 A5 1.94686 0.00004 -0.00002 0.00062 0.00060 1.94746 A6 1.92398 -0.00011 -0.00002 -0.00025 -0.00027 1.92371 A7 2.16246 -0.00041 0.00002 -0.00054 -0.00054 2.16192 A8 2.09054 -0.00033 0.00001 -0.00027 -0.00027 2.09026 A9 2.02214 0.00074 -0.00002 0.00193 0.00190 2.02404 A10 1.91001 -0.00018 0.00004 -0.00037 -0.00034 1.90968 A11 2.01025 0.00075 -0.00008 0.00011 0.00003 2.01028 A12 1.91643 -0.00025 0.00000 0.00016 0.00016 1.91658 A13 1.86931 -0.00051 0.00001 -0.00289 -0.00288 1.86642 A14 1.85503 0.00019 0.00002 0.00110 0.00112 1.85615 A15 1.89611 -0.00004 0.00003 0.00193 0.00195 1.89806 A16 1.91322 -0.00008 0.00003 0.00123 0.00125 1.91447 A17 1.95580 -0.00021 0.00000 -0.00164 -0.00164 1.95416 A18 1.96078 0.00074 -0.00005 0.00107 0.00101 1.96179 A19 1.92127 0.00025 0.00004 0.00093 0.00098 1.92225 A20 1.88487 0.00030 0.00002 0.00382 0.00384 1.88871 A21 1.82517 -0.00101 -0.00005 -0.00544 -0.00548 1.81969 A22 1.91714 -0.00058 -0.00002 -0.00280 -0.00283 1.91431 A23 1.93005 -0.00013 -0.00002 -0.00054 -0.00056 1.92949 A24 1.93128 0.00031 0.00001 0.00197 0.00197 1.93325 A25 1.89689 0.00028 0.00001 0.00058 0.00059 1.89748 A26 1.89144 0.00016 0.00001 0.00076 0.00078 1.89221 A27 1.89621 -0.00003 0.00002 0.00007 0.00008 1.89630 A28 1.93585 -0.00022 -0.00008 -0.00043 -0.00051 1.93534 A29 1.73729 -0.00093 -0.00010 -0.00309 -0.00319 1.73410 A30 1.91866 -0.00334 -0.00017 -0.01008 -0.01025 1.90842 A31 1.79567 -0.00298 -0.00027 -0.01285 -0.01312 1.78255 D1 -1.36670 -0.00006 0.00000 -0.00580 -0.00580 -1.37250 D2 1.63311 0.00002 0.00002 0.00421 0.00422 1.63733 D3 0.71306 -0.00006 0.00001 -0.00604 -0.00602 0.70704 D4 -2.57032 0.00001 0.00004 0.00396 0.00400 -2.56631 D5 2.82996 -0.00002 0.00000 -0.00527 -0.00527 2.82469 D6 -0.45342 0.00006 0.00002 0.00473 0.00475 -0.44866 D7 1.82800 0.00019 -0.00027 0.01896 0.01869 1.84670 D8 -2.34862 -0.00009 -0.00029 0.01499 0.01471 -2.33391 D9 -0.20187 0.00020 -0.00031 0.01776 0.01745 -0.18442 D10 -1.17687 0.00019 -0.00029 0.00947 0.00917 -1.16770 D11 0.92969 -0.00009 -0.00031 0.00550 0.00519 0.93488 D12 3.07645 0.00020 -0.00034 0.00826 0.00792 3.08437 D13 1.12460 -0.00063 0.00010 -0.01362 -0.01352 1.11108 D14 -2.14770 -0.00064 0.00013 -0.00458 -0.00445 -2.15215 D15 -0.84139 -0.00009 -0.00028 -0.00061 -0.00089 -0.84229 D16 -2.97995 -0.00021 -0.00036 -0.00155 -0.00191 -2.98187 D17 1.25430 0.00072 -0.00027 0.00575 0.00548 1.25978 D18 1.28725 -0.00020 -0.00028 -0.00317 -0.00345 1.28380 D19 -0.85131 -0.00033 -0.00036 -0.00411 -0.00447 -0.85578 D20 -2.90025 0.00060 -0.00027 0.00319 0.00292 -2.89733 D21 -2.99893 -0.00026 -0.00024 -0.00242 -0.00266 -3.00159 D22 1.14570 -0.00039 -0.00032 -0.00336 -0.00368 1.14201 D23 -0.90324 0.00054 -0.00023 0.00394 0.00371 -0.89953 D24 1.06975 -0.00002 0.00003 0.00357 0.00359 1.07335 D25 -3.11982 -0.00013 0.00001 0.00215 0.00216 -3.11766 D26 -1.01787 -0.00004 0.00002 0.00317 0.00320 -1.01467 D27 -1.06423 0.00005 -0.00004 0.00246 0.00242 -1.06181 D28 1.02938 -0.00006 -0.00005 0.00105 0.00100 1.03038 D29 3.13133 0.00002 -0.00004 0.00207 0.00203 3.13336 D30 -3.08497 0.00012 -0.00006 0.00048 0.00042 -3.08455 D31 -0.99136 0.00001 -0.00007 -0.00094 -0.00100 -0.99236 D32 1.11059 0.00009 -0.00006 0.00008 0.00003 1.11062 D33 -1.29512 -0.00064 0.00004 -0.01239 -0.01235 -1.30748 D34 0.81693 -0.00007 0.00006 -0.00761 -0.00754 0.80939 D35 2.86287 -0.00015 0.00009 -0.00749 -0.00740 2.85547 D36 1.26700 -0.00053 0.00061 0.01494 0.01555 1.28254 D37 1.84685 -0.00051 0.00070 -0.05035 -0.04965 1.79720 Item Value Threshold Converged? Maximum Force 0.003343 0.000450 NO RMS Force 0.000673 0.000300 NO Maximum Displacement 0.079385 0.001800 NO RMS Displacement 0.014163 0.001200 NO Predicted change in Energy=-8.535241D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.043961 -1.088665 1.054716 2 1 0 -2.412697 -2.115789 0.946243 3 1 0 -1.606097 -1.012874 2.052059 4 1 0 -2.898778 -0.418271 0.989922 5 6 0 -1.052117 -0.761110 -0.004713 6 1 0 -0.115459 1.370951 1.478390 7 6 0 0.375508 -1.200419 0.026774 8 1 0 0.524149 -2.010549 -0.699040 9 6 0 1.400780 -0.110254 -0.304620 10 1 0 1.098051 0.415937 -1.213049 11 6 0 2.798262 -0.677071 -0.470455 12 1 0 2.810960 -1.385480 -1.297352 13 1 0 3.510510 0.118148 -0.680961 14 1 0 3.114241 -1.197824 0.434265 15 8 0 -1.453697 -0.169216 -1.123198 16 8 0 -2.008165 1.190734 -0.837606 17 1 0 -1.182314 1.661402 -0.650331 18 1 0 0.612609 -1.619028 1.007785 19 8 0 1.532691 0.849408 0.743984 20 8 0 0.400756 1.710933 0.739405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096685 0.000000 3 H 1.091862 1.757798 0.000000 4 H 1.088273 1.766281 1.775588 0.000000 5 C 1.487763 2.142581 2.144899 2.125322 0.000000 6 H 3.154097 4.209257 2.869446 3.344664 2.760907 7 C 2.631156 3.075291 2.839667 3.501479 1.494020 8 H 3.243566 3.367951 3.619648 4.135743 2.127863 9 C 3.830317 4.486585 3.925554 4.500768 2.555438 10 H 4.156781 4.837100 4.473796 4.639356 2.732899 11 C 5.093396 5.588474 5.086671 5.886930 3.879355 12 H 5.402831 5.731812 5.555878 6.226413 4.121179 13 H 5.943158 6.536257 5.910015 6.645191 4.695527 14 H 5.196530 5.625996 4.993301 6.088748 4.212120 15 O 2.436618 2.998569 3.288958 2.572073 1.327634 16 O 2.962740 3.778739 3.656189 2.592672 2.327538 17 H 3.348505 4.281363 3.825475 3.156218 2.510446 18 H 2.709401 3.066438 2.525983 3.711061 2.128964 19 O 4.079843 4.939574 3.877002 4.615778 3.136167 20 O 3.730122 4.754167 3.629001 3.934869 2.962355 6 7 8 9 10 6 H 0.000000 7 C 2.993356 0.000000 8 H 4.072449 1.097821 0.000000 9 C 2.769851 1.532797 2.129594 0.000000 10 H 3.102983 2.161444 2.545860 1.092595 0.000000 11 C 4.059823 2.528017 2.646131 1.517148 2.153329 12 H 4.885344 2.778306 2.445035 2.144837 2.487220 13 H 4.402268 3.473867 3.667429 2.155171 2.488323 14 H 4.256732 2.768883 2.941680 2.159794 3.063150 15 O 3.306245 2.394119 2.735378 2.970116 2.619523 16 O 2.996440 3.485206 4.084119 3.687486 3.223328 17 H 2.398749 3.327958 4.049397 3.151295 2.658553 18 H 3.113122 1.092626 1.753386 2.149423 3.051039 19 O 1.878232 2.460743 3.358397 1.427559 2.051046 20 O 0.963413 2.997408 3.991714 2.325244 2.444446 11 12 13 14 15 11 C 0.000000 12 H 1.088927 0.000000 13 H 1.088110 1.769239 0.000000 14 H 1.090663 1.767962 1.769899 0.000000 15 O 4.331645 4.438122 4.992145 4.934550 0.000000 16 O 5.169645 5.483813 5.624122 5.793264 1.496149 17 H 4.620151 5.064422 4.940159 5.273700 1.910083 18 H 2.801706 3.193892 3.777231 2.600865 3.303432 19 O 2.325225 3.285689 2.544991 2.605453 3.666398 20 O 3.593656 4.420999 3.771601 3.989609 3.231602 16 17 18 19 20 16 O 0.000000 17 H 0.968828 0.000000 18 H 4.262474 4.090515 0.000000 19 O 3.893018 3.158275 2.647512 0.000000 20 O 2.925828 2.107114 3.347469 1.422505 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 6 0 -2.029077 -1.077506 1.084275 2 1 0 -2.389821 -2.109568 0.998080 3 1 0 -1.585258 -0.978852 2.076976 4 1 0 -2.889948 -0.415632 1.012419 5 6 0 -1.047096 -0.762187 0.012023 6 1 0 -0.118688 1.405806 1.447457 7 6 0 0.384372 -1.188896 0.042240 8 1 0 0.535041 -2.011605 -0.668858 9 6 0 1.398160 -0.096818 -0.317018 10 1 0 1.084964 0.409217 -1.233315 11 6 0 2.799256 -0.655063 -0.481425 12 1 0 2.812458 -1.379155 -1.294616 13 1 0 3.503336 0.141856 -0.712020 14 1 0 3.125631 -1.155623 0.430970 15 8 0 -1.461088 -0.195337 -1.114878 16 8 0 -2.025135 1.165200 -0.851721 17 1 0 -1.202073 1.646257 -0.679150 18 1 0 0.631515 -1.586520 1.029482 19 8 0 1.528904 0.883951 0.712021 20 8 0 0.389714 1.735766 0.698578 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2412646 1.1198078 0.9744824 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 507.5960595447 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 507.5839162276 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.45D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-ss-avtz-15-b69.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000527 -0.001229 -0.000098 Ang= -0.15 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7616 S= 0.5058 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) = -497.847687654 A.U. after 13 cycles NFock= 13 Conv=0.44D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7616 S= 0.5058 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7616, after 0.7501 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 6 0.000034311 0.000229674 0.000085092 2 1 0.000048244 0.000091540 0.000018129 3 1 0.000001522 -0.000048151 -0.000079576 4 1 0.000084894 -0.000056265 -0.000024509 5 6 0.000049327 -0.000175652 -0.000231159 6 1 -0.000182155 0.000378460 0.000069837 7 6 0.000051872 -0.000060148 0.000215832 8 1 0.000026740 0.000284917 -0.000100528 9 6 0.000641214 0.000092714 0.000038293 10 1 -0.000024329 -0.000081101 0.000150559 11 6 -0.000113053 -0.000339178 -0.000097571 12 1 0.000089191 -0.000027905 0.000017898 13 1 -0.000130101 -0.000029405 0.000027947 14 1 -0.000036359 0.000062430 -0.000096287 15 8 0.003810539 -0.009177755 -0.001677254 16 8 -0.003530490 0.009298900 0.001852692 17 1 -0.000245352 -0.000276997 0.000039277 18 1 -0.000115825 0.000028227 -0.000148937 19 8 -0.000423078 -0.000087362 -0.000438180 20 8 -0.000037112 -0.000106942 0.000378444 ------------------------------------------------------------------- Cartesian Forces: Max 0.009298900 RMS 0.001851917 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.009957256 RMS 0.001082351 Search for a local minimum. Step number 8 out of a maximum of 97 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 6 5 7 8 DE= -6.85D-05 DEPred=-8.54D-05 R= 8.03D-01 TightC=F SS= 1.41D+00 RLast= 7.02D-02 DXNew= 1.0607D-01 2.1074D-01 Trust test= 8.03D-01 RLast= 7.02D-02 DXMaxT set to 1.06D-01 ITU= 1 0 -1 1 0 -1 -1 0 Eigenvalues --- 0.00373 0.00393 0.00547 0.00621 0.00819 Eigenvalues --- 0.00904 0.01386 0.02685 0.03883 0.04225 Eigenvalues --- 0.04849 0.05606 0.05717 0.05820 0.05988 Eigenvalues --- 0.07203 0.07333 0.07942 0.09719 0.13562 Eigenvalues --- 0.15864 0.15963 0.16000 0.16000 0.16001 Eigenvalues --- 0.16004 0.16073 0.16883 0.17733 0.19968 Eigenvalues --- 0.24294 0.24854 0.25650 0.27550 0.29903 Eigenvalues --- 0.30698 0.32503 0.33048 0.33202 0.33504 Eigenvalues --- 0.33887 0.33993 0.34114 0.34204 0.34303 Eigenvalues --- 0.34371 0.35644 0.37962 0.38762 0.51268 Eigenvalues --- 0.51712 0.52038 0.610331000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 RFO step: Lambda=-1.01378427D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.82229 0.17771 Iteration 1 RMS(Cart)= 0.01281244 RMS(Int)= 0.00019531 Iteration 2 RMS(Cart)= 0.00019313 RMS(Int)= 0.00000116 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000116 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07243 -0.00010 -0.00021 0.00015 -0.00007 2.07237 R2 2.06332 -0.00007 -0.00022 0.00032 0.00010 2.06342 R3 2.05654 -0.00010 -0.00020 0.00019 -0.00001 2.05653 R4 2.81146 -0.00016 -0.00021 0.00023 0.00002 2.81149 R5 2.82329 -0.00028 -0.00021 -0.00015 -0.00036 2.82293 R6 2.50887 -0.00026 -0.00004 -0.00057 -0.00061 2.50825 R7 1.82059 0.00002 -0.00047 0.00109 0.00062 1.82121 R8 2.07458 -0.00014 -0.00014 -0.00014 -0.00028 2.07430 R9 2.89657 -0.00025 -0.00010 -0.00028 -0.00039 2.89618 R10 2.06476 -0.00017 -0.00022 0.00008 -0.00014 2.06462 R11 2.06471 -0.00016 -0.00030 0.00039 0.00009 2.06480 R12 2.86699 -0.00004 0.00028 -0.00086 -0.00058 2.86642 R13 2.69769 0.00007 0.00005 -0.00022 -0.00017 2.69752 R14 2.05777 0.00000 -0.00017 0.00032 0.00015 2.05792 R15 2.05623 -0.00011 -0.00021 0.00019 -0.00002 2.05621 R16 2.06105 -0.00012 -0.00023 0.00023 0.00000 2.06105 R17 2.82731 0.00996 0.00000 0.00000 0.00000 2.82731 R18 1.83082 -0.00034 -0.00040 0.00027 -0.00014 1.83068 R19 2.68815 0.00034 0.00061 -0.00225 -0.00163 2.68651 A1 1.86523 -0.00001 0.00007 -0.00049 -0.00042 1.86481 A2 1.88279 0.00002 0.00004 0.00000 0.00004 1.88282 A3 1.93898 0.00000 0.00003 -0.00020 -0.00017 1.93881 A4 1.90352 0.00005 -0.00008 0.00052 0.00044 1.90397 A5 1.94746 -0.00002 -0.00011 0.00020 0.00010 1.94756 A6 1.92371 -0.00002 0.00005 -0.00004 0.00001 1.92372 A7 2.16192 -0.00003 0.00010 -0.00019 -0.00010 2.16182 A8 2.09026 0.00005 0.00005 0.00031 0.00036 2.09062 A9 2.02404 -0.00002 -0.00034 0.00087 0.00053 2.02457 A10 1.90968 0.00004 0.00006 -0.00041 -0.00035 1.90933 A11 2.01028 0.00002 -0.00001 -0.00050 -0.00050 2.00978 A12 1.91658 -0.00006 -0.00003 0.00028 0.00025 1.91683 A13 1.86642 -0.00013 0.00051 -0.00190 -0.00139 1.86503 A14 1.85615 0.00007 -0.00020 0.00151 0.00131 1.85747 A15 1.89806 0.00006 -0.00035 0.00114 0.00079 1.89885 A16 1.91447 0.00007 -0.00022 -0.00039 -0.00061 1.91386 A17 1.95416 -0.00031 0.00029 -0.00170 -0.00141 1.95276 A18 1.96179 -0.00006 -0.00018 0.00013 -0.00004 1.96175 A19 1.92225 0.00007 -0.00017 0.00072 0.00055 1.92280 A20 1.88871 -0.00010 -0.00068 0.00146 0.00077 1.88948 A21 1.81969 0.00034 0.00097 -0.00008 0.00089 1.82058 A22 1.91431 0.00017 0.00050 -0.00017 0.00033 1.91464 A23 1.92949 -0.00014 0.00010 -0.00096 -0.00086 1.92863 A24 1.93325 -0.00001 -0.00035 0.00072 0.00036 1.93362 A25 1.89748 -0.00001 -0.00011 0.00025 0.00015 1.89763 A26 1.89221 -0.00005 -0.00014 0.00026 0.00012 1.89234 A27 1.89630 0.00004 -0.00001 -0.00008 -0.00009 1.89621 A28 1.93534 -0.00002 0.00009 0.00055 0.00064 1.93598 A29 1.73410 -0.00019 0.00057 -0.00179 -0.00122 1.73288 A30 1.90842 0.00099 0.00182 0.00024 0.00206 1.91048 A31 1.78255 0.00069 0.00233 -0.00099 0.00134 1.78389 D1 -1.37250 -0.00002 0.00103 -0.00546 -0.00443 -1.37693 D2 1.63733 0.00004 -0.00075 0.00397 0.00322 1.64056 D3 0.70704 -0.00005 0.00107 -0.00607 -0.00500 0.70203 D4 -2.56631 0.00000 -0.00071 0.00336 0.00265 -2.56367 D5 2.82469 -0.00003 0.00094 -0.00530 -0.00437 2.82032 D6 -0.44866 0.00003 -0.00085 0.00413 0.00328 -0.44538 D7 1.84670 0.00018 -0.00332 0.02458 0.02125 1.86795 D8 -2.33391 0.00005 -0.00261 0.02145 0.01884 -2.31508 D9 -0.18442 0.00009 -0.00310 0.02282 0.01972 -0.16470 D10 -1.16770 0.00011 -0.00163 0.01551 0.01388 -1.15382 D11 0.93488 -0.00001 -0.00092 0.01238 0.01146 0.94634 D12 3.08437 0.00003 -0.00141 0.01375 0.01235 3.09671 D13 1.11108 -0.00011 0.00240 -0.00825 -0.00585 1.10523 D14 -2.15215 -0.00006 0.00079 0.00038 0.00117 -2.15098 D15 -0.84229 0.00000 0.00016 -0.00501 -0.00485 -0.84713 D16 -2.98187 0.00008 0.00034 -0.00449 -0.00416 -2.98602 D17 1.25978 -0.00012 -0.00097 -0.00334 -0.00432 1.25546 D18 1.28380 -0.00003 0.00061 -0.00727 -0.00665 1.27715 D19 -0.85578 0.00005 0.00079 -0.00675 -0.00596 -0.86174 D20 -2.89733 -0.00015 -0.00052 -0.00560 -0.00612 -2.90345 D21 -3.00159 0.00002 0.00047 -0.00592 -0.00545 -3.00704 D22 1.14201 0.00009 0.00065 -0.00541 -0.00475 1.13726 D23 -0.89953 -0.00010 -0.00066 -0.00426 -0.00492 -0.90444 D24 1.07335 -0.00001 -0.00064 0.00049 -0.00015 1.07320 D25 -3.11766 0.00000 -0.00038 0.00009 -0.00029 -3.11795 D26 -1.01467 -0.00005 -0.00057 -0.00017 -0.00074 -1.01541 D27 -1.06181 0.00006 -0.00043 0.00165 0.00122 -1.06059 D28 1.03038 0.00007 -0.00018 0.00124 0.00107 1.03145 D29 3.13336 0.00003 -0.00036 0.00099 0.00063 3.13399 D30 -3.08455 -0.00003 -0.00008 -0.00033 -0.00041 -3.08495 D31 -0.99236 -0.00002 0.00018 -0.00073 -0.00056 -0.99292 D32 1.11062 -0.00007 0.00000 -0.00099 -0.00100 1.10962 D33 -1.30748 -0.00005 0.00220 -0.00098 0.00122 -1.30626 D34 0.80939 -0.00007 0.00134 -0.00039 0.00095 0.81034 D35 2.85547 0.00013 0.00132 0.00106 0.00238 2.85785 D36 1.28254 -0.00022 -0.00276 -0.03396 -0.03673 1.24581 D37 1.79720 0.00034 0.00882 0.03807 0.04689 1.84410 Item Value Threshold Converged? Maximum Force 0.000990 0.000450 NO RMS Force 0.000180 0.000300 YES Maximum Displacement 0.052651 0.001800 NO RMS Displacement 0.012803 0.001200 NO Predicted change in Energy=-1.981107D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.039599 -1.080785 1.055400 2 1 0 -2.411733 -2.107772 0.958159 3 1 0 -1.595930 -0.997797 2.049659 4 1 0 -2.892875 -0.408580 0.989187 5 6 0 -1.052688 -0.765740 -0.012415 6 1 0 -0.104699 1.389486 1.506252 7 6 0 0.375000 -1.204278 0.017976 8 1 0 0.525092 -2.008161 -0.714230 9 6 0 1.399223 -0.111157 -0.305894 10 1 0 1.098798 0.416497 -1.214296 11 6 0 2.797452 -0.676491 -0.467652 12 1 0 2.814298 -1.382667 -1.296487 13 1 0 3.509299 0.120378 -0.673145 14 1 0 3.110700 -1.199164 0.436910 15 8 0 -1.457627 -0.179679 -1.132374 16 8 0 -2.010804 1.182088 -0.853001 17 1 0 -1.187143 1.644174 -0.637250 18 1 0 0.611322 -1.629401 0.996285 19 8 0 1.524911 0.845439 0.746149 20 8 0 0.392238 1.704570 0.742987 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096650 0.000000 3 H 1.091916 1.757541 0.000000 4 H 1.088266 1.766271 1.775907 0.000000 5 C 1.487775 2.142444 2.145019 2.125337 0.000000 6 H 3.170070 4.225355 2.866737 3.357726 2.801791 7 C 2.630929 3.076707 2.838121 3.500770 1.493831 8 H 3.251039 3.381086 3.627485 4.140385 2.127332 9 C 3.823454 4.484160 3.912250 4.493084 2.554698 10 H 4.152458 4.838938 4.462644 4.633524 2.733331 11 C 5.087259 5.587227 5.073647 5.879964 3.877987 12 H 5.402113 5.737648 5.549318 6.224546 4.121046 13 H 5.934722 6.533332 5.892991 6.635584 4.693985 14 H 5.188653 5.620902 4.979344 6.080538 4.209935 15 O 2.436603 2.999698 3.288431 2.571644 1.327310 16 O 2.960306 3.776800 3.653690 2.588809 2.327790 17 H 3.319208 4.257000 3.790329 3.125478 2.493227 18 H 2.707740 3.060907 2.525961 3.710775 2.128923 19 O 4.063460 4.925807 3.851793 4.598746 3.132944 20 O 3.710746 4.737352 3.600416 3.913820 2.959878 6 7 8 9 10 6 H 0.000000 7 C 3.028644 0.000000 8 H 4.107454 1.097671 0.000000 9 C 2.792416 1.532592 2.128255 0.000000 10 H 3.129936 2.160854 2.541293 1.092643 0.000000 11 C 4.072719 2.526394 2.645329 1.516843 2.153492 12 H 4.905173 2.776655 2.443508 2.144866 2.487305 13 H 4.406971 3.472203 3.665769 2.154275 2.488181 14 H 4.264199 2.767596 2.943632 2.159785 3.063428 15 O 3.354853 2.394081 2.729352 2.974787 2.626298 16 O 3.040119 3.485025 4.077709 3.687830 3.222776 17 H 2.414777 3.314104 4.034504 3.143290 2.658139 18 H 3.144270 1.092550 1.754068 2.149773 3.051229 19 O 1.878663 2.460462 3.357883 1.427468 2.051562 20 O 0.963742 2.997888 3.990676 2.326162 2.447308 11 12 13 14 15 11 C 0.000000 12 H 1.089007 0.000000 13 H 1.088097 1.769386 0.000000 14 H 1.090662 1.768105 1.769829 0.000000 15 O 4.335248 4.441109 4.997127 4.936761 0.000000 16 O 5.169346 5.482358 5.624154 5.793447 1.496149 17 H 4.614244 5.060424 4.937591 5.264014 1.909123 18 H 2.798269 3.189167 3.774519 2.597093 3.303548 19 O 2.325714 3.286234 2.545172 2.605908 3.670864 20 O 3.594461 4.422313 3.772421 3.989409 3.238730 16 17 18 19 20 16 O 0.000000 17 H 0.968757 0.000000 18 H 4.266130 4.076666 0.000000 19 O 3.895111 3.147540 2.649915 0.000000 20 O 2.931685 2.098367 3.350749 1.421641 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 6 0 -2.018459 -1.058497 1.103110 2 1 0 -2.381682 -2.091247 1.038781 3 1 0 -1.566212 -0.943031 2.090237 4 1 0 -2.878698 -0.396394 1.026088 5 6 0 -1.044749 -0.764955 0.017202 6 1 0 -0.103035 1.441470 1.464578 7 6 0 0.387282 -1.189197 0.046174 8 1 0 0.538100 -2.012244 -0.664268 9 6 0 1.397919 -0.096330 -0.318647 10 1 0 1.083890 0.402350 -1.238742 11 6 0 2.799884 -0.653074 -0.477840 12 1 0 2.815622 -1.382454 -1.286354 13 1 0 3.502120 0.144162 -0.712862 14 1 0 3.126651 -1.146767 0.438148 15 8 0 -1.465841 -0.214906 -1.114999 16 8 0 -2.029316 1.149102 -0.869150 17 1 0 -1.208096 1.624776 -0.674671 18 1 0 0.636897 -1.583989 1.033846 19 8 0 1.524426 0.891054 0.704453 20 8 0 0.383629 1.739211 0.687849 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2406042 1.1190169 0.9766049 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 507.6311808083 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 507.6190394807 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.46D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-ss-avtz-15-b69.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.005059 -0.000659 -0.001014 Ang= 0.60 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7616 S= 0.5058 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) = -497.847706268 A.U. after 13 cycles NFock= 13 Conv=0.49D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7616 S= 0.5058 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7616, after 0.7501 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 6 0.000025762 0.000156337 0.000063477 2 1 0.000027475 0.000078724 0.000029564 3 1 -0.000003775 -0.000002658 -0.000094558 4 1 0.000090456 -0.000057825 -0.000006356 5 6 -0.000140732 -0.000328497 -0.000041248 6 1 0.000230314 0.000136301 -0.000454966 7 6 -0.000170722 -0.000001855 0.000010888 8 1 0.000023053 0.000174654 -0.000051083 9 6 -0.000029716 -0.000095133 0.000190068 10 1 0.000016685 -0.000006510 0.000151190 11 6 0.000126925 -0.000014856 -0.000107640 12 1 0.000038776 0.000046319 0.000071301 13 1 -0.000013076 -0.000077933 -0.000004920 14 1 -0.000077761 0.000065222 -0.000094377 15 8 0.003934615 -0.009504271 -0.001747725 16 8 -0.003457972 0.009407801 0.001983481 17 1 -0.000185680 0.000086044 -0.000027107 18 1 -0.000090855 0.000054744 -0.000158332 19 8 0.000590513 -0.000394580 -0.000072502 20 8 -0.000934285 0.000277970 0.000360845 ------------------------------------------------------------------- Cartesian Forces: Max 0.009504271 RMS 0.001895583 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.010350466 RMS 0.001120927 Search for a local minimum. Step number 9 out of a maximum of 97 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 6 5 7 8 9 DE= -1.86D-05 DEPred=-1.98D-05 R= 9.40D-01 TightC=F SS= 1.41D+00 RLast= 7.51D-02 DXNew= 1.7838D-01 2.2523D-01 Trust test= 9.40D-01 RLast= 7.51D-02 DXMaxT set to 1.78D-01 ITU= 1 1 0 -1 1 0 -1 -1 0 Eigenvalues --- 0.00227 0.00393 0.00464 0.00796 0.00837 Eigenvalues --- 0.00869 0.01389 0.02708 0.03887 0.04229 Eigenvalues --- 0.04925 0.05612 0.05721 0.05847 0.06065 Eigenvalues --- 0.07208 0.07336 0.07900 0.09701 0.13500 Eigenvalues --- 0.15857 0.15988 0.16000 0.16000 0.16002 Eigenvalues --- 0.16029 0.16352 0.16971 0.17787 0.20182 Eigenvalues --- 0.24485 0.24869 0.26468 0.27500 0.29867 Eigenvalues --- 0.30555 0.32688 0.33055 0.33208 0.33539 Eigenvalues --- 0.33875 0.33992 0.34113 0.34223 0.34306 Eigenvalues --- 0.34373 0.35844 0.38431 0.41318 0.51049 Eigenvalues --- 0.51599 0.54927 0.655571000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 RFO step: Lambda=-7.22566442D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.01001 0.01444 -0.02445 Iteration 1 RMS(Cart)= 0.01606635 RMS(Int)= 0.00008469 Iteration 2 RMS(Cart)= 0.00012722 RMS(Int)= 0.00000680 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000680 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07237 -0.00009 0.00003 -0.00009 -0.00006 2.07231 R2 2.06342 -0.00009 0.00003 0.00010 0.00014 2.06356 R3 2.05653 -0.00011 0.00003 -0.00009 -0.00006 2.05647 R4 2.81149 -0.00013 0.00003 0.00011 0.00014 2.81163 R5 2.82293 -0.00033 0.00002 -0.00043 -0.00040 2.82253 R6 2.50825 -0.00027 0.00000 -0.00089 -0.00089 2.50736 R7 1.82121 -0.00052 0.00007 -0.00010 -0.00003 1.82118 R8 2.07430 -0.00009 0.00002 -0.00033 -0.00031 2.07398 R9 2.89618 -0.00008 0.00001 0.00042 0.00043 2.89661 R10 2.06462 -0.00018 0.00003 -0.00038 -0.00035 2.06427 R11 2.06480 -0.00013 0.00004 0.00005 0.00009 2.06489 R12 2.86642 0.00008 -0.00004 -0.00005 -0.00010 2.86632 R13 2.69752 -0.00012 -0.00001 -0.00027 -0.00028 2.69724 R14 2.05792 -0.00008 0.00002 0.00004 0.00006 2.05799 R15 2.05621 -0.00006 0.00003 0.00006 0.00008 2.05629 R16 2.06105 -0.00013 0.00003 -0.00013 -0.00010 2.06095 R17 2.82731 0.01035 0.00000 0.00000 0.00000 2.82731 R18 1.83068 -0.00012 0.00005 0.00003 0.00008 1.83076 R19 2.68651 0.00081 -0.00010 -0.00012 -0.00022 2.68629 A1 1.86481 0.00000 -0.00001 -0.00055 -0.00056 1.86425 A2 1.88282 0.00000 0.00000 0.00006 0.00006 1.88288 A3 1.93881 0.00004 -0.00001 0.00019 0.00018 1.93899 A4 1.90397 0.00003 0.00001 0.00039 0.00040 1.90437 A5 1.94756 -0.00006 0.00002 -0.00013 -0.00011 1.94744 A6 1.92372 -0.00002 -0.00001 0.00003 0.00003 1.92375 A7 2.16182 0.00013 -0.00001 0.00039 0.00034 2.16216 A8 2.09062 0.00020 0.00000 0.00111 0.00107 2.09169 A9 2.02457 -0.00032 0.00005 0.00009 0.00010 2.02467 A10 1.90933 0.00018 -0.00001 0.00011 0.00010 1.90943 A11 2.00978 -0.00032 0.00000 -0.00043 -0.00043 2.00935 A12 1.91683 0.00001 0.00001 -0.00027 -0.00026 1.91657 A13 1.86503 0.00002 -0.00008 -0.00160 -0.00168 1.86335 A14 1.85747 0.00000 0.00004 0.00173 0.00177 1.85923 A15 1.89885 0.00013 0.00006 0.00061 0.00067 1.89952 A16 1.91386 -0.00002 0.00002 -0.00094 -0.00091 1.91295 A17 1.95276 0.00010 -0.00005 -0.00033 -0.00038 1.95237 A18 1.96175 -0.00013 0.00002 0.00056 0.00058 1.96234 A19 1.92280 -0.00004 0.00003 0.00008 0.00011 1.92290 A20 1.88948 -0.00007 0.00010 -0.00051 -0.00041 1.88907 A21 1.82058 0.00015 -0.00013 0.00123 0.00110 1.82168 A22 1.91464 0.00006 -0.00007 0.00039 0.00032 1.91496 A23 1.92863 0.00007 -0.00002 0.00003 0.00000 1.92863 A24 1.93362 -0.00008 0.00005 -0.00015 -0.00010 1.93352 A25 1.89763 -0.00005 0.00002 -0.00010 -0.00009 1.89754 A26 1.89234 0.00000 0.00002 -0.00001 0.00001 1.89234 A27 1.89621 0.00001 0.00000 -0.00015 -0.00015 1.89605 A28 1.93598 -0.00002 -0.00001 0.00134 0.00134 1.93732 A29 1.73288 0.00030 -0.00009 0.00125 0.00116 1.73404 A30 1.91048 -0.00039 -0.00023 0.00025 0.00002 1.91049 A31 1.78389 0.00002 -0.00031 0.00137 0.00106 1.78495 D1 -1.37693 -0.00005 -0.00019 -0.00798 -0.00817 -1.38510 D2 1.64056 0.00007 0.00014 0.00790 0.00804 1.64859 D3 0.70203 -0.00005 -0.00020 -0.00863 -0.00883 0.69320 D4 -2.56367 0.00006 0.00012 0.00725 0.00737 -2.55630 D5 2.82032 -0.00007 -0.00017 -0.00820 -0.00837 2.81195 D6 -0.44538 0.00005 0.00015 0.00768 0.00783 -0.43755 D7 1.86795 0.00018 0.00067 0.03408 0.03475 1.90270 D8 -2.31508 0.00011 0.00055 0.03180 0.03234 -2.28273 D9 -0.16470 0.00006 0.00062 0.03208 0.03270 -0.13199 D10 -1.15382 0.00003 0.00036 0.01868 0.01905 -1.13477 D11 0.94634 -0.00003 0.00024 0.01640 0.01664 0.96298 D12 3.09671 -0.00008 0.00032 0.01669 0.01701 3.11372 D13 1.10523 0.00006 -0.00039 -0.00869 -0.00909 1.09614 D14 -2.15098 0.00020 -0.00010 0.00598 0.00589 -2.14509 D15 -0.84713 -0.00003 -0.00007 -0.00682 -0.00689 -0.85402 D16 -2.98602 -0.00004 -0.00009 -0.00603 -0.00612 -2.99214 D17 1.25546 -0.00021 0.00009 -0.00774 -0.00765 1.24781 D18 1.27715 0.00000 -0.00015 -0.00813 -0.00828 1.26886 D19 -0.86174 -0.00001 -0.00017 -0.00735 -0.00752 -0.86926 D20 -2.90345 -0.00018 0.00001 -0.00905 -0.00904 -2.91249 D21 -3.00704 0.00008 -0.00012 -0.00665 -0.00677 -3.01380 D22 1.13726 0.00007 -0.00014 -0.00586 -0.00600 1.13126 D23 -0.90444 -0.00011 0.00004 -0.00757 -0.00753 -0.91197 D24 1.07320 -0.00001 0.00009 -0.00123 -0.00115 1.07205 D25 -3.11795 0.00001 0.00005 -0.00110 -0.00105 -3.11900 D26 -1.01541 0.00001 0.00007 -0.00137 -0.00130 -1.01671 D27 -1.06059 -0.00003 0.00007 0.00014 0.00021 -1.06038 D28 1.03145 -0.00001 0.00004 0.00027 0.00031 1.03175 D29 3.13399 -0.00001 0.00006 0.00000 0.00006 3.13404 D30 -3.08495 -0.00001 0.00001 0.00004 0.00004 -3.08491 D31 -0.99292 0.00001 -0.00003 0.00017 0.00014 -0.99277 D32 1.10962 0.00001 -0.00001 -0.00010 -0.00011 1.10951 D33 -1.30626 0.00010 -0.00029 -0.00213 -0.00242 -1.30868 D34 0.81034 -0.00005 -0.00017 -0.00330 -0.00347 0.80687 D35 2.85785 -0.00006 -0.00016 -0.00282 -0.00298 2.85487 D36 1.24581 0.00005 0.00001 -0.01170 -0.01168 1.23413 D37 1.84410 -0.00012 -0.00074 -0.00754 -0.00829 1.83581 Item Value Threshold Converged? Maximum Force 0.000814 0.000450 NO RMS Force 0.000159 0.000300 YES Maximum Displacement 0.046579 0.001800 NO RMS Displacement 0.016063 0.001200 NO Predicted change in Energy=-9.662438D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.031213 -1.067491 1.062895 2 1 0 -2.410717 -2.093228 0.982807 3 1 0 -1.576308 -0.975281 2.051326 4 1 0 -2.880906 -0.390764 0.997173 5 6 0 -1.053622 -0.772168 -0.019139 6 1 0 -0.124257 1.370505 1.503970 7 6 0 0.374065 -1.210301 0.006181 8 1 0 0.525488 -2.002781 -0.737839 9 6 0 1.397542 -0.112001 -0.303275 10 1 0 1.099808 0.421928 -1.208951 11 6 0 2.797497 -0.673392 -0.463337 12 1 0 2.819614 -1.373208 -1.297469 13 1 0 3.508725 0.126431 -0.659527 14 1 0 3.107813 -1.202239 0.438579 15 8 0 -1.463654 -0.189756 -1.138588 16 8 0 -2.008745 1.176195 -0.863782 17 1 0 -1.183394 1.634067 -0.645335 18 1 0 0.609793 -1.648095 0.978819 19 8 0 1.515319 0.836980 0.756350 20 8 0 0.382384 1.695563 0.751360 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096619 0.000000 3 H 1.091988 1.757207 0.000000 4 H 1.088236 1.766258 1.776196 0.000000 5 C 1.487850 2.142616 2.145060 2.125400 0.000000 6 H 3.126476 4.182936 2.812607 3.310290 2.788302 7 C 2.631045 3.080320 2.835808 3.499791 1.493617 8 H 3.264066 3.404424 3.640431 4.148780 2.127093 9 C 3.812576 4.481306 3.890139 4.480400 2.554360 10 H 4.145231 4.842892 4.443331 4.623151 2.734735 11 C 5.079482 5.588628 5.054190 5.870027 3.877910 12 H 5.403268 5.751040 5.540479 6.223062 4.122782 13 H 5.923099 6.531765 5.866861 6.621143 4.693888 14 H 5.178563 5.616424 4.959179 6.069206 4.208563 15 O 2.437021 3.003407 3.287140 2.571085 1.326837 16 O 2.957485 3.776321 3.648795 2.584411 2.328476 17 H 3.306851 4.248517 3.772938 3.111160 2.489765 18 H 2.705380 3.053137 2.526260 3.710282 2.128408 19 O 4.037185 4.904198 3.810434 4.570792 3.128929 20 O 3.681980 4.712741 3.558061 3.881011 2.957276 6 7 8 9 10 6 H 0.000000 7 C 3.025270 0.000000 8 H 4.102064 1.097505 0.000000 9 C 2.789235 1.532818 2.127056 0.000000 10 H 3.123791 2.160421 2.535942 1.092692 0.000000 11 C 4.072402 2.526211 2.646630 1.516791 2.153558 12 H 4.903305 2.776104 2.443883 2.145077 2.487585 13 H 4.407607 3.472192 3.665976 2.154266 2.488387 14 H 4.266187 2.767745 2.948428 2.159628 3.063390 15 O 3.348359 2.393579 2.721093 2.981650 2.636370 16 O 3.032376 3.482813 4.067442 3.684618 3.217322 17 H 2.410549 3.307655 4.019390 3.134803 2.645743 18 H 3.150644 1.092363 1.754943 2.150324 3.051466 19 O 1.879307 2.461011 3.358065 1.427320 2.051177 20 O 0.963728 2.999902 3.989479 2.325960 2.445335 11 12 13 14 15 11 C 0.000000 12 H 1.089040 0.000000 13 H 1.088142 1.769395 0.000000 14 H 1.090609 1.768092 1.769726 0.000000 15 O 4.341345 4.446593 5.005400 4.940738 0.000000 16 O 5.165393 5.477280 5.620161 5.790704 1.496149 17 H 4.604887 5.049065 4.928403 5.256801 1.910019 18 H 2.795694 3.184393 3.773185 2.594369 3.302931 19 O 2.326551 3.286988 2.546224 2.606805 3.676854 20 O 3.594469 4.422120 3.771841 3.990370 3.245642 16 17 18 19 20 16 O 0.000000 17 H 0.968799 0.000000 18 H 4.269489 4.077497 0.000000 19 O 3.893446 3.143743 2.654254 0.000000 20 O 2.931881 2.099095 3.359093 1.421524 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 6 0 -2.002926 -1.037156 1.124135 2 1 0 -2.370814 -2.069558 1.087012 3 1 0 -1.537601 -0.902649 2.102816 4 1 0 -2.861518 -0.373389 1.043571 5 6 0 -1.041784 -0.771113 0.019995 6 1 0 -0.120781 1.437874 1.450643 7 6 0 0.391336 -1.191197 0.044237 8 1 0 0.543658 -2.009158 -0.671484 9 6 0 1.397644 -0.093318 -0.318444 10 1 0 1.082807 0.402778 -1.239715 11 6 0 2.802362 -0.643833 -0.474503 12 1 0 2.823209 -1.374096 -1.282148 13 1 0 3.501434 0.156375 -0.709061 14 1 0 3.129673 -1.134845 0.442667 15 8 0 -1.472005 -0.235898 -1.115325 16 8 0 -2.030441 1.132893 -0.885056 17 1 0 -1.208223 1.608287 -0.693926 18 1 0 0.643791 -1.589451 1.029588 19 8 0 1.516282 0.896007 0.703517 20 8 0 0.372986 1.740439 0.680305 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2414319 1.1190214 0.9803388 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 507.8331293806 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 507.8209387906 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.46D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-ss-avtz-15-b69.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 0.004294 -0.000457 -0.001617 Ang= 0.53 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7616 S= 0.5058 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) = -497.847720668 A.U. after 13 cycles NFock= 13 Conv=0.38D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7617 S= 0.5058 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7617, after 0.7501 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 6 -0.000026401 0.000073097 -0.000021547 2 1 0.000041953 0.000100534 0.000037640 3 1 -0.000018504 0.000000231 -0.000067281 4 1 0.000069154 -0.000055857 0.000011288 5 6 -0.000108189 -0.000301077 0.000145685 6 1 0.000274248 0.000114376 -0.000346385 7 6 -0.000144113 -0.000028990 -0.000093911 8 1 -0.000027760 0.000109583 0.000025279 9 6 -0.000105482 -0.000074478 0.000079252 10 1 0.000063718 -0.000003460 0.000111476 11 6 0.000193678 0.000079674 -0.000095377 12 1 0.000007248 0.000060966 0.000096484 13 1 -0.000028920 -0.000091558 -0.000008259 14 1 -0.000070217 0.000045348 -0.000068294 15 8 0.003914180 -0.009755245 -0.001936939 16 8 -0.003493089 0.009721214 0.002049493 17 1 -0.000235384 0.000106885 -0.000069687 18 1 -0.000006776 0.000023104 -0.000123460 19 8 0.000609394 -0.000435990 0.000072176 20 8 -0.000908738 0.000311643 0.000202366 ------------------------------------------------------------------- Cartesian Forces: Max 0.009755245 RMS 0.001946340 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010692776 RMS 0.001154093 Search for a local minimum. Step number 10 out of a maximum of 97 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 6 5 7 8 9 10 DE= -1.44D-05 DEPred=-9.66D-06 R= 1.49D+00 TightC=F SS= 1.41D+00 RLast= 7.42D-02 DXNew= 3.0000D-01 2.2262D-01 Trust test= 1.49D+00 RLast= 7.42D-02 DXMaxT set to 2.23D-01 ITU= 1 1 1 0 -1 1 0 -1 -1 0 Eigenvalues --- 0.00100 0.00394 0.00515 0.00773 0.00827 Eigenvalues --- 0.00938 0.01398 0.02700 0.03899 0.04236 Eigenvalues --- 0.05017 0.05618 0.05726 0.05805 0.06040 Eigenvalues --- 0.07209 0.07335 0.07943 0.09690 0.13600 Eigenvalues --- 0.15826 0.15983 0.16000 0.16001 0.16015 Eigenvalues --- 0.16027 0.16405 0.17075 0.17961 0.20714 Eigenvalues --- 0.24483 0.24960 0.26539 0.27778 0.29852 Eigenvalues --- 0.30544 0.32684 0.33147 0.33299 0.33571 Eigenvalues --- 0.33892 0.33999 0.34114 0.34303 0.34350 Eigenvalues --- 0.34379 0.36019 0.38093 0.40225 0.51232 Eigenvalues --- 0.51675 0.55257 0.613861000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 RFO step: Lambda=-6.74987750D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.24281 -1.23057 -0.01214 -0.00010 Iteration 1 RMS(Cart)= 0.02893892 RMS(Int)= 0.00028208 Iteration 2 RMS(Cart)= 0.00049789 RMS(Int)= 0.00002858 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00002858 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07231 -0.00011 -0.00007 -0.00042 -0.00049 2.07182 R2 2.06356 -0.00007 0.00017 -0.00003 0.00014 2.06370 R3 2.05647 -0.00009 -0.00007 -0.00020 -0.00027 2.05620 R4 2.81163 -0.00010 0.00018 -0.00017 0.00001 2.81163 R5 2.82253 -0.00017 -0.00051 -0.00001 -0.00052 2.82201 R6 2.50736 -0.00006 -0.00112 -0.00010 -0.00122 2.50614 R7 1.82118 -0.00045 -0.00003 -0.00057 -0.00060 1.82058 R8 2.07398 -0.00010 -0.00039 -0.00049 -0.00088 2.07310 R9 2.89661 0.00002 0.00052 0.00071 0.00123 2.89784 R10 2.06427 -0.00012 -0.00044 -0.00029 -0.00073 2.06353 R11 2.06489 -0.00011 0.00011 -0.00015 -0.00004 2.06485 R12 2.86632 0.00007 -0.00013 -0.00012 -0.00025 2.86607 R13 2.69724 -0.00006 -0.00035 -0.00005 -0.00040 2.69684 R14 2.05799 -0.00011 0.00008 -0.00034 -0.00026 2.05773 R15 2.05629 -0.00008 0.00011 -0.00024 -0.00014 2.05615 R16 2.06095 -0.00010 -0.00013 -0.00019 -0.00032 2.06063 R17 2.82731 0.01069 0.00000 0.00000 0.00000 2.82731 R18 1.83076 -0.00017 0.00010 -0.00040 -0.00030 1.83046 R19 2.68629 0.00077 -0.00029 0.00146 0.00117 2.68746 A1 1.86425 -0.00001 -0.00070 -0.00051 -0.00122 1.86303 A2 1.88288 0.00000 0.00007 0.00007 0.00014 1.88302 A3 1.93899 0.00004 0.00023 0.00030 0.00053 1.93952 A4 1.90437 0.00000 0.00051 0.00006 0.00056 1.90494 A5 1.94744 -0.00003 -0.00014 -0.00013 -0.00027 1.94717 A6 1.92375 0.00001 0.00003 0.00019 0.00023 1.92398 A7 2.16216 0.00015 0.00042 0.00053 0.00080 2.16296 A8 2.09169 0.00010 0.00133 0.00025 0.00143 2.09312 A9 2.02467 -0.00024 0.00013 -0.00007 -0.00009 2.02458 A10 1.90943 0.00008 0.00012 -0.00053 -0.00041 1.90902 A11 2.00935 -0.00020 -0.00054 0.00102 0.00047 2.00982 A12 1.91657 0.00004 -0.00032 0.00017 -0.00015 1.91642 A13 1.86335 0.00006 -0.00211 -0.00060 -0.00271 1.86064 A14 1.85923 -0.00002 0.00221 0.00034 0.00255 1.86179 A15 1.89952 0.00004 0.00084 -0.00046 0.00038 1.89990 A16 1.91295 -0.00001 -0.00114 0.00048 -0.00066 1.91229 A17 1.95237 0.00014 -0.00049 -0.00002 -0.00051 1.95186 A18 1.96234 -0.00008 0.00073 0.00101 0.00173 1.96407 A19 1.92290 -0.00006 0.00014 -0.00063 -0.00049 1.92241 A20 1.88907 -0.00004 -0.00050 -0.00012 -0.00062 1.88846 A21 1.82168 0.00004 0.00138 -0.00080 0.00058 1.82226 A22 1.91496 0.00002 0.00040 -0.00027 0.00013 1.91509 A23 1.92863 0.00007 0.00000 0.00043 0.00043 1.92906 A24 1.93352 -0.00008 -0.00012 -0.00038 -0.00050 1.93302 A25 1.89754 -0.00003 -0.00010 0.00006 -0.00005 1.89750 A26 1.89234 0.00001 0.00001 -0.00008 -0.00007 1.89227 A27 1.89605 0.00001 -0.00019 0.00024 0.00005 1.89610 A28 1.93732 0.00003 0.00167 0.00114 0.00281 1.94013 A29 1.73404 0.00037 0.00143 0.00248 0.00391 1.73795 A30 1.91049 -0.00035 0.00005 -0.00120 -0.00116 1.90934 A31 1.78495 -0.00009 0.00133 -0.00141 -0.00008 1.78487 D1 -1.38510 -0.00002 -0.01021 -0.00265 -0.01287 -1.39796 D2 1.64859 0.00006 0.01003 0.00548 0.01552 1.66411 D3 0.69320 -0.00003 -0.01104 -0.00318 -0.01423 0.67897 D4 -2.55630 0.00004 0.00920 0.00495 0.01416 -2.54214 D5 2.81195 -0.00004 -0.01046 -0.00307 -0.01354 2.79841 D6 -0.43755 0.00003 0.00977 0.00507 0.01485 -0.42270 D7 1.90270 0.00009 0.04345 0.02009 0.06352 1.96622 D8 -2.28273 0.00009 0.04043 0.01961 0.06002 -2.22271 D9 -0.13199 0.00003 0.04089 0.01988 0.06076 -0.07123 D10 -1.13477 0.00000 0.02384 0.01222 0.03607 -1.09870 D11 0.96298 0.00001 0.02083 0.01174 0.03257 0.99555 D12 3.11372 -0.00006 0.02129 0.01202 0.03331 -3.13615 D13 1.09614 0.00005 -0.01136 -0.00835 -0.01972 1.07642 D14 -2.14509 0.00014 0.00733 -0.00081 0.00653 -2.13857 D15 -0.85402 -0.00003 -0.00862 -0.01149 -0.02011 -0.87413 D16 -2.99214 -0.00005 -0.00766 -0.01101 -0.01867 -3.01081 D17 1.24781 -0.00013 -0.00956 -0.01065 -0.02021 1.22760 D18 1.26886 0.00000 -0.01038 -0.01195 -0.02232 1.24654 D19 -0.86926 -0.00002 -0.00941 -0.01147 -0.02088 -0.89014 D20 -2.91249 -0.00011 -0.01131 -0.01111 -0.02243 -2.93492 D21 -3.01380 0.00003 -0.00848 -0.01208 -0.02056 -3.03436 D22 1.13126 0.00001 -0.00751 -0.01160 -0.01912 1.11215 D23 -0.91197 -0.00008 -0.00941 -0.01125 -0.02066 -0.93263 D24 1.07205 -0.00001 -0.00143 -0.00265 -0.00408 1.06798 D25 -3.11900 0.00001 -0.00131 -0.00247 -0.00378 -3.12278 D26 -1.01671 0.00002 -0.00162 -0.00214 -0.00376 -1.02047 D27 -1.06038 -0.00005 0.00027 -0.00280 -0.00253 -1.06291 D28 1.03175 -0.00003 0.00040 -0.00263 -0.00223 1.02952 D29 3.13404 -0.00002 0.00008 -0.00230 -0.00222 3.13182 D30 -3.08491 0.00000 0.00005 -0.00194 -0.00189 -3.08680 D31 -0.99277 0.00001 0.00017 -0.00177 -0.00160 -0.99437 D32 1.10951 0.00003 -0.00014 -0.00144 -0.00158 1.10793 D33 -1.30868 0.00006 -0.00299 -0.00931 -0.01230 -1.32098 D34 0.80687 -0.00002 -0.00430 -0.00815 -0.01245 0.79442 D35 2.85487 -0.00009 -0.00368 -0.00933 -0.01301 2.84186 D36 1.23413 0.00012 -0.01497 0.00665 -0.00832 1.22581 D37 1.83581 -0.00001 -0.00973 0.01519 0.00546 1.84126 Item Value Threshold Converged? Maximum Force 0.000765 0.000450 NO RMS Force 0.000134 0.000300 YES Maximum Displacement 0.095793 0.001800 NO RMS Displacement 0.028906 0.001200 NO Predicted change in Energy=-1.292282D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.014308 -1.047088 1.076836 2 1 0 -2.405812 -2.069912 1.026284 3 1 0 -1.537566 -0.940610 2.053555 4 1 0 -2.858050 -0.362809 1.015087 5 6 0 -1.056370 -0.784193 -0.030841 6 1 0 -0.153677 1.356380 1.496904 7 6 0 0.371244 -1.222221 -0.019772 8 1 0 0.522364 -1.990119 -0.788530 9 6 0 1.394918 -0.115125 -0.298984 10 1 0 1.106638 0.430941 -1.200447 11 6 0 2.798356 -0.669760 -0.450613 12 1 0 2.832112 -1.359147 -1.292825 13 1 0 3.509221 0.134454 -0.628946 14 1 0 3.100053 -1.208667 0.448061 15 8 0 -1.478111 -0.204917 -1.146797 16 8 0 -2.012742 1.165778 -0.875086 17 1 0 -1.185351 1.622170 -0.662027 18 1 0 0.607866 -1.688030 0.939103 19 8 0 1.496479 0.819306 0.774869 20 8 0 0.367969 1.684531 0.756389 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096358 0.000000 3 H 1.092063 1.756263 0.000000 4 H 1.088095 1.766025 1.776499 0.000000 5 C 1.487853 2.142796 2.144929 2.125460 0.000000 6 H 3.068397 4.127114 2.738826 3.240585 2.780452 7 C 2.631365 3.086236 2.832233 3.498265 1.493343 8 H 3.286884 3.445886 3.663636 4.162736 2.126206 9 C 3.792659 4.474715 3.849069 4.458236 2.555067 10 H 4.136531 4.852824 4.411518 4.610572 2.742833 11 C 5.063321 5.587935 5.014423 5.851276 3.879204 12 H 5.403746 5.772287 5.519739 6.220699 4.128374 13 H 5.900433 6.525843 5.815637 6.594866 4.695345 14 H 5.155401 5.602735 4.914974 6.044500 4.205399 15 O 2.437479 3.010168 3.284362 2.569611 1.326192 16 O 2.950725 3.773513 3.638627 2.573690 2.330190 17 H 3.291770 4.239267 3.750504 3.090433 2.491107 18 H 2.702883 3.039028 2.530517 3.711409 2.127768 19 O 3.987510 4.861961 3.733332 4.518520 3.120483 20 O 3.638636 4.675740 3.493576 3.829586 2.956869 6 7 8 9 10 6 H 0.000000 7 C 3.037273 0.000000 8 H 4.108442 1.097039 0.000000 9 C 2.790822 1.533470 2.125232 0.000000 10 H 3.117777 2.160496 2.524397 1.092670 0.000000 11 C 4.075852 2.526205 2.652862 1.516658 2.153069 12 H 4.906283 2.774038 2.446912 2.144956 2.488013 13 H 4.407852 3.472544 3.668868 2.154400 2.487353 14 H 4.273909 2.768655 2.963833 2.159027 3.062613 15 O 3.343789 2.392741 2.705033 2.996856 2.662353 16 O 3.019733 3.481019 4.048943 3.685750 3.221238 17 H 2.407483 3.305456 3.997614 3.131738 2.638586 18 H 3.187400 1.091975 1.755929 2.150893 3.052292 19 O 1.879574 2.462811 3.359462 1.427107 2.050530 20 O 0.963411 3.008595 3.989194 2.325338 2.438509 11 12 13 14 15 11 C 0.000000 12 H 1.088905 0.000000 13 H 1.088068 1.769196 0.000000 14 H 1.090439 1.767801 1.769559 0.000000 15 O 4.357629 4.464482 5.025617 4.950826 0.000000 16 O 5.166822 5.479267 5.622836 5.790456 1.496149 17 H 4.600822 5.042436 4.924773 5.254581 1.912840 18 H 2.786832 3.168113 3.768035 2.584939 3.301803 19 O 2.326802 3.287085 2.547714 2.605941 3.686464 20 O 3.592537 4.419871 3.766876 3.991234 3.255786 16 17 18 19 20 16 O 0.000000 17 H 0.968640 0.000000 18 H 4.278211 4.091047 0.000000 19 O 3.893202 3.146660 2.665209 0.000000 20 O 2.932337 2.104422 3.386016 1.422143 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 6 0 -1.971361 -1.003618 1.161103 2 1 0 -2.345540 -2.034102 1.170762 3 1 0 -1.480939 -0.837957 2.122688 4 1 0 -2.827913 -0.337767 1.077976 5 6 0 -1.036122 -0.783319 0.025100 6 1 0 -0.146866 1.449450 1.423269 7 6 0 0.398983 -1.196176 0.034839 8 1 0 0.551242 -2.000795 -0.695161 9 6 0 1.398371 -0.088297 -0.319219 10 1 0 1.086068 0.404705 -1.242986 11 6 0 2.808748 -0.626544 -0.465424 12 1 0 2.841114 -1.358600 -1.270881 13 1 0 3.502374 0.178978 -0.697608 14 1 0 3.134293 -1.112320 0.454956 15 8 0 -1.485879 -0.270672 -1.112308 16 8 0 -2.040148 1.103264 -0.903623 17 1 0 -1.217612 1.584027 -0.728792 18 1 0 0.659151 -1.606890 1.012610 19 8 0 1.500687 0.902878 0.702416 20 8 0 0.356954 1.746904 0.657861 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2436614 1.1188750 0.9848518 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 508.0458862086 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 508.0336320492 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.46D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-ss-avtz-15-b69.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999967 0.007375 -0.001386 -0.003185 Ang= 0.93 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7617 S= 0.5058 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) = -497.847734250 A.U. after 13 cycles NFock= 13 Conv=0.91D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7617 S= 0.5058 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7617, after 0.7501 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 6 -0.000037891 -0.000060435 -0.000068765 2 1 0.000021265 0.000015483 0.000016486 3 1 -0.000001822 0.000030710 -0.000001673 4 1 0.000006988 -0.000016906 0.000019660 5 6 0.000064370 -0.000062596 0.000350868 6 1 0.000139147 0.000024409 -0.000066701 7 6 -0.000057865 0.000079067 -0.000202434 8 1 -0.000044772 -0.000047146 0.000044072 9 6 -0.000066430 0.000035681 0.000038701 10 1 0.000022758 0.000040126 0.000073032 11 6 0.000180854 0.000012048 -0.000126148 12 1 0.000017274 -0.000033784 0.000036754 13 1 -0.000035509 -0.000033781 -0.000013233 14 1 -0.000006234 -0.000009489 0.000011692 15 8 0.003951764 -0.010038233 -0.002212462 16 8 -0.003858101 0.010212835 0.002083355 17 1 -0.000054928 -0.000072852 -0.000095677 18 1 0.000048080 -0.000014848 0.000019226 19 8 0.000199264 -0.000292506 0.000084601 20 8 -0.000488213 0.000232217 0.000008647 ------------------------------------------------------------------- Cartesian Forces: Max 0.010212835 RMS 0.002022967 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011047814 RMS 0.001187411 Search for a local minimum. Step number 11 out of a maximum of 97 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 6 5 7 8 9 10 11 DE= -1.36D-05 DEPred=-1.29D-05 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 1.45D-01 DXNew= 3.7439D-01 4.3434D-01 Trust test= 1.05D+00 RLast= 1.45D-01 DXMaxT set to 3.74D-01 ITU= 1 1 1 1 0 -1 1 0 -1 -1 0 Eigenvalues --- 0.00093 0.00401 0.00510 0.00784 0.00828 Eigenvalues --- 0.00878 0.01420 0.02682 0.03907 0.04239 Eigenvalues --- 0.05042 0.05617 0.05727 0.05807 0.06036 Eigenvalues --- 0.07213 0.07331 0.07989 0.09697 0.13766 Eigenvalues --- 0.15900 0.15999 0.16001 0.16011 0.16028 Eigenvalues --- 0.16038 0.16832 0.17044 0.17808 0.20455 Eigenvalues --- 0.24508 0.24971 0.26086 0.27725 0.29885 Eigenvalues --- 0.30757 0.32633 0.33168 0.33319 0.33650 Eigenvalues --- 0.33907 0.34000 0.34136 0.34298 0.34374 Eigenvalues --- 0.34379 0.35793 0.38050 0.39381 0.51111 Eigenvalues --- 0.51843 0.53849 0.609911000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-5.05677189D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.13720 -0.23856 0.04878 0.00890 0.04367 Iteration 1 RMS(Cart)= 0.00430611 RMS(Int)= 0.00000727 Iteration 2 RMS(Cart)= 0.00001511 RMS(Int)= 0.00000240 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000240 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07182 -0.00002 -0.00011 0.00005 -0.00006 2.07175 R2 2.06370 0.00000 -0.00005 0.00012 0.00007 2.06377 R3 2.05620 -0.00002 -0.00008 0.00005 -0.00003 2.05617 R4 2.81163 -0.00001 -0.00007 0.00001 -0.00006 2.81158 R5 2.82201 -0.00009 -0.00006 -0.00012 -0.00019 2.82182 R6 2.50614 0.00022 -0.00005 0.00044 0.00038 2.50652 R7 1.82058 -0.00014 -0.00023 -0.00004 -0.00026 1.82032 R8 2.07310 0.00000 -0.00011 0.00006 -0.00005 2.07305 R9 2.89784 -0.00005 0.00012 -0.00009 0.00003 2.89787 R10 2.06353 0.00003 -0.00011 0.00018 0.00007 2.06361 R11 2.06485 -0.00005 -0.00009 -0.00002 -0.00011 2.06473 R12 2.86607 0.00018 0.00007 0.00053 0.00061 2.86667 R13 2.69684 -0.00002 0.00000 0.00005 0.00005 2.69689 R14 2.05773 -0.00001 -0.00009 0.00011 0.00002 2.05775 R15 2.05615 -0.00005 -0.00008 -0.00003 -0.00011 2.05604 R16 2.06063 0.00001 -0.00009 0.00014 0.00005 2.06068 R17 2.82731 0.01105 0.00000 0.00000 0.00000 2.82731 R18 1.83046 -0.00010 -0.00014 -0.00005 -0.00019 1.83028 R19 2.68746 0.00043 0.00042 0.00124 0.00166 2.68912 A1 1.86303 0.00000 -0.00007 -0.00003 -0.00010 1.86293 A2 1.88302 0.00000 0.00002 0.00008 0.00010 1.88312 A3 1.93952 0.00001 0.00007 0.00014 0.00021 1.93973 A4 1.90494 -0.00002 -0.00001 -0.00014 -0.00014 1.90479 A5 1.94717 -0.00002 -0.00006 -0.00018 -0.00024 1.94693 A6 1.92398 0.00003 0.00004 0.00012 0.00016 1.92414 A7 2.16296 0.00009 0.00010 0.00016 0.00028 2.16324 A8 2.09312 0.00009 0.00008 0.00027 0.00036 2.09348 A9 2.02458 -0.00018 -0.00013 -0.00041 -0.00053 2.02405 A10 1.90902 0.00003 -0.00003 0.00004 0.00001 1.90903 A11 2.00982 -0.00020 0.00013 -0.00014 0.00000 2.00982 A12 1.91642 0.00009 -0.00001 -0.00001 -0.00002 1.91640 A13 1.86064 0.00014 0.00000 0.00054 0.00054 1.86118 A14 1.86179 -0.00005 0.00005 -0.00005 0.00000 1.86179 A15 1.89990 0.00000 -0.00014 -0.00038 -0.00052 1.89939 A16 1.91229 0.00002 -0.00002 0.00019 0.00017 1.91246 A17 1.95186 0.00007 0.00011 0.00007 0.00019 1.95205 A18 1.96407 -0.00015 0.00014 -0.00045 -0.00032 1.96375 A19 1.92241 -0.00004 -0.00015 0.00010 -0.00005 1.92236 A20 1.88846 -0.00001 -0.00025 -0.00034 -0.00059 1.88787 A21 1.82226 0.00012 0.00016 0.00042 0.00058 1.82284 A22 1.91509 0.00004 0.00009 0.00016 0.00026 1.91535 A23 1.92906 0.00000 0.00013 -0.00008 0.00005 1.92911 A24 1.93302 -0.00002 -0.00016 -0.00006 -0.00022 1.93280 A25 1.89750 -0.00001 -0.00003 0.00012 0.00009 1.89758 A26 1.89227 -0.00002 -0.00005 -0.00024 -0.00029 1.89198 A27 1.89610 0.00001 0.00002 0.00010 0.00012 1.89622 A28 1.94013 0.00003 0.00024 0.00012 0.00035 1.94048 A29 1.73795 -0.00009 0.00062 -0.00119 -0.00056 1.73738 A30 1.90934 -0.00008 0.00018 -0.00095 -0.00077 1.90857 A31 1.78487 -0.00012 0.00038 -0.00151 -0.00113 1.78375 D1 -1.39796 0.00003 -0.00045 0.00175 0.00129 -1.39667 D2 1.66411 0.00002 0.00096 0.00212 0.00308 1.66719 D3 0.67897 0.00002 -0.00053 0.00169 0.00116 0.68013 D4 -2.54214 0.00002 0.00088 0.00206 0.00294 -2.53919 D5 2.79841 0.00001 -0.00055 0.00148 0.00093 2.79934 D6 -0.42270 0.00000 0.00086 0.00185 0.00272 -0.41999 D7 1.96622 0.00000 0.00326 0.00411 0.00737 1.97359 D8 -2.22271 0.00007 0.00332 0.00476 0.00808 -2.21463 D9 -0.07123 -0.00001 0.00322 0.00415 0.00737 -0.06386 D10 -1.09870 -0.00001 0.00189 0.00372 0.00561 -1.09309 D11 0.99555 0.00006 0.00195 0.00437 0.00632 1.00188 D12 -3.13615 -0.00002 0.00185 0.00376 0.00561 -3.13054 D13 1.07642 0.00012 -0.00089 0.00065 -0.00024 1.07618 D14 -2.13857 0.00012 0.00043 0.00101 0.00144 -2.13713 D15 -0.87413 0.00001 -0.00177 -0.00124 -0.00301 -0.87714 D16 -3.01081 0.00001 -0.00164 -0.00155 -0.00319 -3.01400 D17 1.22760 -0.00009 -0.00201 -0.00184 -0.00385 1.22375 D18 1.24654 0.00003 -0.00172 -0.00088 -0.00260 1.24394 D19 -0.89014 0.00002 -0.00160 -0.00118 -0.00278 -0.89292 D20 -2.93492 -0.00007 -0.00197 -0.00147 -0.00344 -2.93835 D21 -3.03436 0.00005 -0.00173 -0.00084 -0.00257 -3.03693 D22 1.11215 0.00004 -0.00160 -0.00114 -0.00275 1.10940 D23 -0.93263 -0.00005 -0.00198 -0.00143 -0.00340 -0.93603 D24 1.06798 0.00002 -0.00059 -0.00348 -0.00407 1.06390 D25 -3.12278 0.00003 -0.00049 -0.00328 -0.00377 -3.12655 D26 -1.02047 0.00003 -0.00049 -0.00325 -0.00374 -1.02421 D27 -1.06291 -0.00003 -0.00054 -0.00384 -0.00438 -1.06729 D28 1.02952 -0.00001 -0.00044 -0.00364 -0.00408 1.02544 D29 3.13182 -0.00001 -0.00043 -0.00361 -0.00404 3.12778 D30 -3.08680 -0.00006 -0.00026 -0.00372 -0.00398 -3.09078 D31 -0.99437 -0.00004 -0.00016 -0.00352 -0.00368 -0.99805 D32 1.10793 -0.00004 -0.00015 -0.00349 -0.00365 1.10429 D33 -1.32098 0.00007 -0.00097 -0.00207 -0.00304 -1.32401 D34 0.79442 -0.00001 -0.00108 -0.00235 -0.00343 0.79100 D35 2.84186 0.00000 -0.00128 -0.00218 -0.00346 2.83839 D36 1.22581 0.00013 0.00130 -0.00171 -0.00041 1.22540 D37 1.84126 0.00007 0.00129 0.00541 0.00671 1.84797 Item Value Threshold Converged? Maximum Force 0.000435 0.000450 YES RMS Force 0.000084 0.000300 YES Maximum Displacement 0.015061 0.001800 NO RMS Displacement 0.004305 0.001200 NO Predicted change in Energy=-1.740915D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.012027 -1.044898 1.078872 2 1 0 -2.403331 -2.067978 1.032867 3 1 0 -1.532644 -0.935057 2.053965 4 1 0 -2.856088 -0.361025 1.017303 5 6 0 -1.056964 -0.785275 -0.032013 6 1 0 -0.156889 1.357084 1.498143 7 6 0 0.370402 -1.223846 -0.024091 8 1 0 0.520645 -1.988208 -0.796500 9 6 0 1.394333 -0.115638 -0.298002 10 1 0 1.107562 0.433434 -1.198046 11 6 0 2.798546 -0.669347 -0.449041 12 1 0 2.833317 -1.359223 -1.290823 13 1 0 3.508850 0.135292 -0.627347 14 1 0 3.100136 -1.207767 0.449992 15 8 0 -1.480608 -0.206629 -1.147817 16 8 0 -2.012161 1.165453 -0.877066 17 1 0 -1.183305 1.620132 -0.666510 18 1 0 0.607583 -1.694200 0.932469 19 8 0 1.492900 0.815654 0.778884 20 8 0 0.364978 1.683006 0.756981 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096324 0.000000 3 H 1.092099 1.756202 0.000000 4 H 1.088078 1.766047 1.776425 0.000000 5 C 1.487822 2.142895 2.144763 2.125535 0.000000 6 H 3.063796 4.122382 2.730486 3.235550 2.782304 7 C 2.631448 3.085987 2.832543 3.498457 1.493245 8 H 3.289572 3.450012 3.667461 4.164125 2.126109 9 C 3.789801 4.472705 3.843227 4.456043 2.554999 10 H 4.135415 4.853906 4.406703 4.609713 2.744095 11 C 5.061341 5.586747 5.009476 5.849796 3.879731 12 H 5.402926 5.772725 5.516261 6.220384 4.128959 13 H 5.897806 6.524154 5.809625 6.592696 4.695585 14 H 5.153273 5.600702 4.910168 6.042799 4.206223 15 O 2.437877 3.011880 3.284010 2.569733 1.326395 16 O 2.951499 3.775703 3.637722 2.575069 2.330635 17 H 3.291736 4.240106 3.748602 3.091669 2.490890 18 H 2.702847 3.035687 2.532710 3.712353 2.127694 19 O 3.979467 4.853911 3.720852 4.511664 3.118065 20 O 3.632524 4.670067 3.483876 3.823754 2.955815 6 7 8 9 10 6 H 0.000000 7 C 3.042439 0.000000 8 H 4.112836 1.097013 0.000000 9 C 2.793088 1.533489 2.125641 0.000000 10 H 3.117916 2.160591 2.523899 1.092610 0.000000 11 C 4.078302 2.526645 2.654987 1.516978 2.153268 12 H 4.908970 2.772884 2.447126 2.145430 2.490072 13 H 4.410003 3.472899 3.669773 2.154673 2.486115 14 H 4.276131 2.770643 2.969276 2.159168 3.062666 15 O 3.346421 2.392431 2.702307 2.999291 2.666613 16 O 3.019997 3.480363 4.045637 3.685202 3.220489 17 H 2.410072 3.303774 3.992551 3.129363 2.634170 18 H 3.196050 1.092014 1.755942 2.150556 3.052196 19 O 1.879437 2.462586 3.359874 1.427131 2.050079 20 O 0.963271 3.009965 3.989404 2.325442 2.436183 11 12 13 14 15 11 C 0.000000 12 H 1.088914 0.000000 13 H 1.088012 1.769215 0.000000 14 H 1.090464 1.767645 1.769608 0.000000 15 O 4.360454 4.467535 5.028169 4.953633 0.000000 16 O 5.166489 5.479402 5.621846 5.790409 1.496149 17 H 4.598277 5.039799 4.921646 5.252757 1.912355 18 H 2.785536 3.163721 3.767946 2.585000 3.301665 19 O 2.327604 3.287931 2.550378 2.604921 3.687680 20 O 3.593091 4.420560 3.767719 3.991478 3.256556 16 17 18 19 20 16 O 0.000000 17 H 0.968541 0.000000 18 H 4.279613 4.092531 0.000000 19 O 3.892298 3.146175 2.665847 0.000000 20 O 2.930659 2.104153 3.390452 1.423020 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 6 0 -1.966607 -1.000153 1.166066 2 1 0 -2.339542 -2.030967 1.182491 3 1 0 -1.473147 -0.828886 2.125150 4 1 0 -2.824143 -0.335658 1.082452 5 6 0 -1.035202 -0.784644 0.026043 6 1 0 -0.149696 1.453482 1.421710 7 6 0 0.400002 -1.196868 0.032497 8 1 0 0.551519 -1.999420 -0.699889 9 6 0 1.398447 -0.087334 -0.319116 10 1 0 1.086544 0.406720 -1.242384 11 6 0 2.809993 -0.623579 -0.464715 12 1 0 2.843531 -1.357587 -1.268358 13 1 0 3.502145 0.182559 -0.698886 14 1 0 3.136496 -1.106792 0.456704 15 8 0 -1.488084 -0.275240 -1.111819 16 8 0 -2.040456 1.099962 -0.906471 17 1 0 -1.216796 1.580001 -0.735542 18 1 0 0.661810 -1.610127 1.008800 19 8 0 1.497641 0.902861 0.703809 20 8 0 0.353585 1.747685 0.654869 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2431326 1.1189877 0.9856316 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 508.0547377322 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 508.0424773281 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.45D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-ss-avtz-15-b69.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000831 -0.000155 -0.000500 Ang= 0.11 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7617 S= 0.5058 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) = -497.847736435 A.U. after 12 cycles NFock= 12 Conv=0.42D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7617 S= 0.5058 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7617, after 0.7501 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 6 -0.000017285 -0.000018310 -0.000051670 2 1 0.000026333 0.000006237 0.000008118 3 1 -0.000006995 0.000017925 0.000007276 4 1 0.000002317 -0.000007111 0.000003736 5 6 0.000031396 -0.000005999 0.000150435 6 1 0.000016747 0.000016754 -0.000020237 7 6 -0.000007308 -0.000014483 -0.000073967 8 1 -0.000031737 -0.000004956 0.000026337 9 6 -0.000002190 0.000021173 0.000013006 10 1 0.000026745 0.000008920 0.000007156 11 6 0.000018440 0.000039299 -0.000043820 12 1 -0.000013190 -0.000006620 0.000024543 13 1 -0.000013318 -0.000009039 -0.000001654 14 1 -0.000009736 0.000005847 0.000006626 15 8 0.003911856 -0.010128914 -0.002115036 16 8 -0.003842607 0.010132933 0.002054537 17 1 -0.000059957 0.000029283 -0.000016067 18 1 0.000021028 -0.000007821 0.000007921 19 8 -0.000052976 -0.000043974 0.000013609 20 8 0.000002438 -0.000031145 -0.000000850 ------------------------------------------------------------------- Cartesian Forces: Max 0.010132933 RMS 0.002016963 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.011073417 RMS 0.001187447 Search for a local minimum. Step number 12 out of a maximum of 97 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 6 5 7 8 9 10 11 12 DE= -2.18D-06 DEPred=-1.74D-06 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 2.49D-02 DXNew= 6.2965D-01 7.4715D-02 Trust test= 1.26D+00 RLast= 2.49D-02 DXMaxT set to 3.74D-01 ITU= 1 1 1 1 1 0 -1 1 0 -1 -1 0 Eigenvalues --- 0.00084 0.00364 0.00524 0.00736 0.00801 Eigenvalues --- 0.00858 0.01408 0.02666 0.03895 0.04236 Eigenvalues --- 0.05048 0.05618 0.05697 0.05873 0.06032 Eigenvalues --- 0.07212 0.07315 0.08032 0.09687 0.13413 Eigenvalues --- 0.15912 0.15986 0.16001 0.16001 0.16032 Eigenvalues --- 0.16102 0.16649 0.17610 0.18751 0.20405 Eigenvalues --- 0.24441 0.24971 0.26722 0.27803 0.30057 Eigenvalues --- 0.30793 0.32575 0.33179 0.33310 0.33622 Eigenvalues --- 0.33880 0.33977 0.34124 0.34307 0.34343 Eigenvalues --- 0.34377 0.35875 0.38518 0.39913 0.49889 Eigenvalues --- 0.51726 0.53453 0.613091000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-4.02897785D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.20713 -0.06251 -0.38582 0.22371 0.01749 Iteration 1 RMS(Cart)= 0.00266010 RMS(Int)= 0.00000575 Iteration 2 RMS(Cart)= 0.00000745 RMS(Int)= 0.00000455 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000455 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07175 -0.00002 -0.00007 0.00000 -0.00007 2.07168 R2 2.06377 0.00001 0.00000 0.00004 0.00004 2.06381 R3 2.05617 -0.00001 -0.00003 0.00000 -0.00003 2.05614 R4 2.81158 -0.00003 -0.00005 -0.00008 -0.00013 2.81145 R5 2.82182 -0.00004 -0.00001 -0.00017 -0.00018 2.82165 R6 2.50652 0.00008 0.00013 0.00009 0.00022 2.50674 R7 1.82032 -0.00003 -0.00015 0.00001 -0.00013 1.82019 R8 2.07305 -0.00002 -0.00006 -0.00004 -0.00009 2.07296 R9 2.89787 -0.00002 0.00009 -0.00015 -0.00006 2.89781 R10 2.06361 0.00002 0.00000 0.00006 0.00006 2.06366 R11 2.06473 -0.00001 -0.00005 0.00000 -0.00006 2.06468 R12 2.86667 -0.00003 0.00012 -0.00010 0.00002 2.86670 R13 2.69689 -0.00005 0.00002 -0.00015 -0.00013 2.69676 R14 2.05775 -0.00002 -0.00005 0.00002 -0.00003 2.05772 R15 2.05604 -0.00002 -0.00006 -0.00001 -0.00008 2.05597 R16 2.06068 0.00000 -0.00001 0.00002 0.00001 2.06069 R17 2.82731 0.01107 0.00000 0.00000 0.00000 2.82731 R18 1.83028 -0.00004 -0.00010 -0.00006 -0.00016 1.83012 R19 2.68912 -0.00002 0.00059 -0.00035 0.00025 2.68937 A1 1.86293 0.00000 -0.00005 -0.00001 -0.00006 1.86287 A2 1.88312 0.00001 0.00003 0.00012 0.00015 1.88327 A3 1.93973 -0.00001 0.00008 -0.00006 0.00002 1.93975 A4 1.90479 -0.00001 -0.00005 -0.00007 -0.00013 1.90467 A5 1.94693 0.00000 -0.00006 -0.00001 -0.00007 1.94686 A6 1.92414 0.00001 0.00006 0.00003 0.00009 1.92423 A7 2.16324 0.00003 0.00009 0.00001 0.00013 2.16337 A8 2.09348 0.00000 0.00002 0.00004 0.00008 2.09356 A9 2.02405 -0.00003 -0.00016 -0.00009 -0.00022 2.02383 A10 1.90903 0.00000 -0.00007 -0.00003 -0.00010 1.90893 A11 2.00982 -0.00005 0.00018 -0.00021 -0.00003 2.00979 A12 1.91640 0.00002 0.00003 -0.00003 0.00000 1.91640 A13 1.86118 0.00005 0.00015 0.00029 0.00044 1.86162 A14 1.86179 -0.00001 -0.00008 0.00007 -0.00001 1.86179 A15 1.89939 0.00000 -0.00023 -0.00007 -0.00030 1.89909 A16 1.91246 0.00002 0.00017 0.00014 0.00031 1.91277 A17 1.95205 0.00002 0.00008 -0.00010 -0.00002 1.95203 A18 1.96375 -0.00005 0.00004 -0.00037 -0.00032 1.96343 A19 1.92236 -0.00002 -0.00012 -0.00002 -0.00014 1.92222 A20 1.88787 0.00000 -0.00013 0.00005 -0.00008 1.88779 A21 1.82284 0.00003 -0.00008 0.00032 0.00024 1.82308 A22 1.91535 -0.00001 -0.00001 0.00006 0.00005 1.91540 A23 1.92911 0.00000 0.00009 -0.00005 0.00004 1.92914 A24 1.93280 -0.00002 -0.00010 -0.00014 -0.00024 1.93256 A25 1.89758 0.00001 0.00003 0.00017 0.00020 1.89778 A26 1.89198 0.00000 -0.00007 -0.00005 -0.00012 1.89186 A27 1.89622 0.00001 0.00007 0.00001 0.00008 1.89630 A28 1.94048 -0.00007 0.00015 -0.00025 -0.00011 1.94037 A29 1.73738 0.00010 0.00019 0.00019 0.00038 1.73776 A30 1.90857 -0.00005 -0.00037 0.00009 -0.00028 1.90829 A31 1.78375 0.00001 -0.00052 0.00037 -0.00015 1.78360 D1 -1.39667 0.00002 0.00045 0.00229 0.00275 -1.39392 D2 1.66719 0.00002 0.00089 0.00169 0.00258 1.66977 D3 0.68013 0.00002 0.00040 0.00224 0.00264 0.68277 D4 -2.53919 0.00001 0.00083 0.00164 0.00247 -2.53673 D5 2.79934 0.00001 0.00033 0.00216 0.00249 2.80183 D6 -0.41999 0.00001 0.00076 0.00156 0.00232 -0.41766 D7 1.97359 -0.00002 0.00196 0.00069 0.00265 1.97624 D8 -2.21463 0.00001 0.00222 0.00091 0.00313 -2.21150 D9 -0.06386 -0.00001 0.00208 0.00063 0.00271 -0.06115 D10 -1.09309 -0.00001 0.00154 0.00126 0.00280 -1.09029 D11 1.00188 0.00001 0.00181 0.00148 0.00328 1.00516 D12 -3.13054 -0.00001 0.00166 0.00121 0.00287 -3.12767 D13 1.07618 0.00000 -0.00061 -0.00022 -0.00083 1.07536 D14 -2.13713 0.00000 -0.00020 -0.00077 -0.00097 -2.13810 D15 -0.87714 -0.00001 -0.00178 -0.00114 -0.00293 -0.88007 D16 -3.01400 -0.00001 -0.00181 -0.00114 -0.00296 -3.01696 D17 1.22375 -0.00002 -0.00180 -0.00123 -0.00303 1.22072 D18 1.24394 -0.00001 -0.00165 -0.00110 -0.00275 1.24119 D19 -0.89292 0.00000 -0.00168 -0.00110 -0.00278 -0.89570 D20 -2.93835 -0.00002 -0.00167 -0.00118 -0.00285 -2.94120 D21 -3.03693 0.00000 -0.00178 -0.00090 -0.00267 -3.03960 D22 1.10940 0.00000 -0.00180 -0.00090 -0.00270 1.10670 D23 -0.93603 -0.00001 -0.00179 -0.00098 -0.00278 -0.93881 D24 1.06390 0.00000 -0.00115 -0.00208 -0.00323 1.06067 D25 -3.12655 0.00001 -0.00107 -0.00187 -0.00294 -3.12948 D26 -1.02421 0.00001 -0.00099 -0.00197 -0.00296 -1.02717 D27 -1.06729 -0.00002 -0.00134 -0.00217 -0.00351 -1.07081 D28 1.02544 -0.00001 -0.00126 -0.00196 -0.00322 1.02222 D29 3.12778 -0.00001 -0.00118 -0.00206 -0.00324 3.12453 D30 -3.09078 -0.00003 -0.00110 -0.00238 -0.00348 -3.09427 D31 -0.99805 -0.00002 -0.00102 -0.00217 -0.00319 -1.00124 D32 1.10429 -0.00002 -0.00094 -0.00227 -0.00321 1.10107 D33 -1.32401 -0.00001 -0.00185 -0.00126 -0.00310 -1.32712 D34 0.79100 -0.00001 -0.00169 -0.00129 -0.00298 0.78802 D35 2.83839 -0.00002 -0.00192 -0.00113 -0.00305 2.83534 D36 1.22540 0.00003 0.00217 0.00132 0.00349 1.22889 D37 1.84797 0.00001 0.00336 -0.00044 0.00291 1.85088 Item Value Threshold Converged? Maximum Force 0.000095 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.009594 0.001800 NO RMS Displacement 0.002661 0.001200 NO Predicted change in Energy=-5.496070D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.010560 -1.044587 1.079875 2 1 0 -2.400483 -2.068235 1.035726 3 1 0 -1.530240 -0.932793 2.054309 4 1 0 -2.855533 -0.361856 1.018430 5 6 0 -1.057024 -0.785211 -0.032289 6 1 0 -0.159122 1.359144 1.495970 7 6 0 0.369995 -1.224623 -0.026823 8 1 0 0.519035 -1.986772 -0.801577 9 6 0 1.394345 -0.116099 -0.297680 10 1 0 1.109165 0.434454 -1.197289 11 6 0 2.798755 -0.669687 -0.447458 12 1 0 2.833987 -1.360886 -1.288113 13 1 0 3.508945 0.134825 -0.626544 14 1 0 3.099909 -1.206785 0.452516 15 8 0 -1.481923 -0.206018 -1.147470 16 8 0 -2.013343 1.165842 -0.875340 17 1 0 -1.184192 1.621546 -0.668578 18 1 0 0.607670 -1.697983 0.928164 19 8 0 1.490990 0.813445 0.780799 20 8 0 0.364857 1.683242 0.755591 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096286 0.000000 3 H 1.092121 1.756150 0.000000 4 H 1.088061 1.766097 1.776349 0.000000 5 C 1.487755 2.142821 2.144669 2.125529 0.000000 6 H 3.062495 4.120976 2.728495 3.234273 2.782097 7 C 2.631395 3.084840 2.833226 3.498708 1.493150 8 H 3.290354 3.450493 3.669671 4.164191 2.125915 9 C 3.788552 4.470964 3.840839 4.455784 2.554869 10 H 4.135906 4.854630 4.405532 4.611112 2.745393 11 C 5.059922 5.584608 5.006822 5.849322 3.879787 12 H 5.401579 5.770636 5.513758 6.220036 4.128979 13 H 5.896424 6.522112 5.806907 6.592361 4.695496 14 H 5.151386 5.597904 4.907045 6.041643 4.206287 15 O 2.437975 3.012963 3.283585 2.569478 1.326512 16 O 2.951079 3.776414 3.636001 2.574784 2.330641 17 H 3.293666 4.242464 3.749469 3.094069 2.492693 18 H 2.702790 3.032761 2.534636 3.713107 2.127635 19 O 3.975246 4.848982 3.714702 4.508888 3.115957 20 O 3.631641 4.668957 3.481624 3.823928 2.955633 6 7 8 9 10 6 H 0.000000 7 C 3.045442 0.000000 8 H 4.115067 1.096963 0.000000 9 C 2.794062 1.533455 2.125911 0.000000 10 H 3.117250 2.160764 2.523327 1.092580 0.000000 11 C 4.079474 2.526611 2.656546 1.516991 2.153158 12 H 4.910029 2.771403 2.446928 2.145465 2.491286 13 H 4.411206 3.472862 3.670337 2.154680 2.484849 14 H 4.277157 2.771734 2.973556 2.159013 3.062447 15 O 3.344744 2.392281 2.700844 3.000524 2.669536 16 O 3.016390 3.480604 4.044423 3.686380 3.223140 17 H 2.409334 3.305757 3.992322 3.131426 2.635946 18 H 3.202561 1.092043 1.755921 2.150327 3.052267 19 O 1.879396 2.462236 3.360034 1.427063 2.049940 20 O 0.963201 3.011292 3.989680 2.325264 2.434585 11 12 13 14 15 11 C 0.000000 12 H 1.088897 0.000000 13 H 1.087971 1.769291 0.000000 14 H 1.090468 1.767554 1.769631 0.000000 15 O 4.362248 4.469964 5.029543 4.955267 0.000000 16 O 5.168030 5.481910 5.623216 5.791191 1.496149 17 H 4.600273 5.042270 4.923174 5.254505 1.912583 18 H 2.783987 3.159431 3.767452 2.584331 3.301608 19 O 2.327777 3.288122 2.552113 2.603405 3.687240 20 O 3.592696 4.420412 3.767384 3.990566 3.256001 16 17 18 19 20 16 O 0.000000 17 H 0.968456 0.000000 18 H 4.280634 4.096295 0.000000 19 O 3.891957 3.148066 2.666316 0.000000 20 O 2.929756 2.105140 3.394322 1.423151 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 6 0 -1.963770 -1.001027 1.167250 2 1 0 -2.334472 -2.032571 1.185699 3 1 0 -1.469363 -0.827360 2.125440 4 1 0 -2.822729 -0.338360 1.083953 5 6 0 -1.034306 -0.785234 0.025784 6 1 0 -0.152512 1.455553 1.419115 7 6 0 0.400850 -1.197316 0.029584 8 1 0 0.551560 -1.997754 -0.705202 9 6 0 1.398820 -0.086543 -0.319302 10 1 0 1.087914 0.408718 -1.242224 11 6 0 2.810971 -0.621504 -0.463890 12 1 0 2.845426 -1.356806 -1.266287 13 1 0 3.502322 0.184982 -0.699040 14 1 0 3.137591 -1.103017 0.458381 15 8 0 -1.489070 -0.275727 -1.111417 16 8 0 -2.042314 1.098918 -0.904690 17 1 0 -1.218785 1.580437 -0.737817 18 1 0 0.663703 -1.613363 1.004454 19 8 0 1.495585 0.902125 0.705238 20 8 0 0.352545 1.748344 0.652990 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2435389 1.1191672 0.9856692 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 508.0671589705 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 508.0548986937 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.45D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-ss-avtz-15-b69.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000071 -0.000128 -0.000352 Ang= -0.04 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7617 S= 0.5058 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) = -497.847737119 A.U. after 10 cycles NFock= 10 Conv=0.69D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7617 S= 0.5058 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7617, after 0.7501 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 6 -0.000013952 0.000003675 -0.000018784 2 1 0.000017659 -0.000013770 0.000008463 3 1 -0.000005672 0.000009960 0.000009472 4 1 0.000001101 -0.000006710 -0.000003678 5 6 0.000011865 0.000015934 0.000054994 6 1 -0.000023914 -0.000015306 0.000020376 7 6 -0.000005423 -0.000044316 -0.000015601 8 1 -0.000004591 -0.000002902 -0.000001831 9 6 0.000020904 -0.000005860 -0.000007499 10 1 0.000000277 0.000004116 0.000000135 11 6 -0.000017562 0.000019495 -0.000008647 12 1 -0.000005681 -0.000001583 0.000004410 13 1 0.000007876 0.000001743 0.000000800 14 1 0.000001227 0.000005200 0.000004602 15 8 0.003912168 -0.010070388 -0.002043687 16 8 -0.003928164 0.010089690 0.002005202 17 1 0.000006609 -0.000005178 0.000004484 18 1 -0.000005253 0.000003771 -0.000000998 19 8 -0.000071405 0.000039697 -0.000001940 20 8 0.000101932 -0.000027267 -0.000010274 ------------------------------------------------------------------- Cartesian Forces: Max 0.010089690 RMS 0.002009044 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.011003733 RMS 0.001179807 Search for a local minimum. Step number 13 out of a maximum of 97 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 6 5 7 8 9 10 11 12 13 DE= -6.84D-07 DEPred=-5.50D-07 R= 1.24D+00 Trust test= 1.24D+00 RLast= 1.75D-02 DXMaxT set to 3.74D-01 ITU= 0 1 1 1 1 1 0 -1 1 0 -1 -1 0 Eigenvalues --- 0.00081 0.00279 0.00495 0.00650 0.00784 Eigenvalues --- 0.00973 0.01383 0.02653 0.03876 0.04228 Eigenvalues --- 0.05122 0.05619 0.05692 0.05812 0.06051 Eigenvalues --- 0.07217 0.07300 0.07958 0.09658 0.13432 Eigenvalues --- 0.15958 0.15973 0.16001 0.16035 0.16058 Eigenvalues --- 0.16114 0.17013 0.17715 0.18621 0.20404 Eigenvalues --- 0.24457 0.25029 0.26874 0.27696 0.30141 Eigenvalues --- 0.30618 0.32694 0.33192 0.33351 0.33528 Eigenvalues --- 0.33932 0.33973 0.34115 0.34305 0.34353 Eigenvalues --- 0.34412 0.35921 0.38134 0.41903 0.49774 Eigenvalues --- 0.51718 0.54912 0.614691000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-3.86728086D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.55745 -0.59635 -0.03045 0.17671 -0.10735 Iteration 1 RMS(Cart)= 0.00171460 RMS(Int)= 0.00000266 Iteration 2 RMS(Cart)= 0.00000279 RMS(Int)= 0.00000179 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000179 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07168 0.00001 -0.00001 0.00001 0.00000 2.07168 R2 2.06381 0.00001 0.00003 0.00002 0.00004 2.06385 R3 2.05614 0.00000 0.00000 -0.00003 -0.00004 2.05610 R4 2.81145 0.00000 -0.00005 0.00002 -0.00004 2.81141 R5 2.82165 0.00001 -0.00010 0.00002 -0.00008 2.82156 R6 2.50674 0.00004 0.00010 0.00007 0.00017 2.50691 R7 1.82019 0.00003 -0.00003 0.00006 0.00003 1.82022 R8 2.07296 0.00000 -0.00002 0.00000 -0.00002 2.07293 R9 2.89781 0.00002 -0.00008 0.00015 0.00007 2.89788 R10 2.06366 0.00000 0.00004 -0.00004 0.00000 2.06366 R11 2.06468 0.00000 -0.00001 -0.00001 -0.00002 2.06465 R12 2.86670 -0.00002 0.00000 -0.00002 -0.00002 2.86667 R13 2.69676 0.00000 -0.00008 0.00003 -0.00004 2.69672 R14 2.05772 0.00000 0.00001 -0.00002 -0.00002 2.05770 R15 2.05597 0.00001 -0.00002 0.00001 -0.00001 2.05596 R16 2.06069 0.00000 0.00001 0.00000 0.00001 2.06070 R17 2.82731 0.01100 0.00000 0.00000 0.00000 2.82731 R18 1.83012 0.00000 -0.00005 -0.00001 -0.00006 1.83006 R19 2.68937 -0.00009 -0.00003 -0.00011 -0.00014 2.68923 A1 1.86287 0.00000 -0.00001 -0.00010 -0.00011 1.86276 A2 1.88327 0.00001 0.00007 0.00009 0.00017 1.88344 A3 1.93975 -0.00001 -0.00001 -0.00003 -0.00004 1.93971 A4 1.90467 -0.00001 -0.00006 -0.00004 -0.00010 1.90457 A5 1.94686 0.00001 -0.00003 0.00004 0.00002 1.94688 A6 1.92423 0.00000 0.00003 0.00003 0.00006 1.92429 A7 2.16337 0.00000 0.00004 0.00005 0.00008 2.16345 A8 2.09356 0.00000 0.00005 0.00004 0.00008 2.09364 A9 2.02383 0.00000 -0.00009 -0.00011 -0.00021 2.02363 A10 1.90893 -0.00001 -0.00002 0.00003 0.00001 1.90894 A11 2.00979 0.00001 -0.00009 -0.00004 -0.00013 2.00966 A12 1.91640 -0.00001 -0.00002 -0.00009 -0.00010 1.91630 A13 1.86162 0.00000 0.00023 0.00009 0.00032 1.86195 A14 1.86179 0.00000 0.00001 0.00005 0.00006 1.86185 A15 1.89909 -0.00001 -0.00010 -0.00003 -0.00014 1.89895 A16 1.91277 0.00000 0.00011 0.00000 0.00012 1.91288 A17 1.95203 0.00001 -0.00002 0.00011 0.00009 1.95212 A18 1.96343 0.00000 -0.00023 0.00001 -0.00022 1.96321 A19 1.92222 0.00000 -0.00003 0.00000 -0.00002 1.92220 A20 1.88779 0.00001 -0.00002 -0.00005 -0.00007 1.88771 A21 1.82308 -0.00001 0.00019 -0.00009 0.00010 1.82318 A22 1.91540 -0.00001 0.00004 -0.00001 0.00003 1.91543 A23 1.92914 0.00001 -0.00001 0.00011 0.00010 1.92924 A24 1.93256 0.00000 -0.00010 -0.00006 -0.00015 1.93241 A25 1.89778 0.00000 0.00010 0.00002 0.00012 1.89790 A26 1.89186 0.00000 -0.00005 0.00000 -0.00006 1.89180 A27 1.89630 0.00000 0.00002 -0.00006 -0.00003 1.89627 A28 1.94037 -0.00002 -0.00013 -0.00001 -0.00013 1.94024 A29 1.73776 -0.00001 0.00009 -0.00018 -0.00009 1.73767 A30 1.90829 0.00003 -0.00004 0.00013 0.00008 1.90838 A31 1.78360 0.00001 0.00008 -0.00006 0.00002 1.78362 D1 -1.39392 0.00002 0.00150 0.00226 0.00376 -1.39016 D2 1.66977 0.00001 0.00110 0.00183 0.00293 1.67270 D3 0.68277 0.00002 0.00146 0.00214 0.00361 0.68638 D4 -2.53673 0.00001 0.00107 0.00171 0.00278 -2.53394 D5 2.80183 0.00002 0.00139 0.00214 0.00354 2.80537 D6 -0.41766 0.00001 0.00100 0.00171 0.00271 -0.41495 D7 1.97624 -0.00001 0.00051 0.00056 0.00108 1.97732 D8 -2.21150 0.00000 0.00074 0.00068 0.00142 -2.21008 D9 -0.06115 0.00000 0.00052 0.00053 0.00106 -0.06009 D10 -1.09029 0.00000 0.00089 0.00098 0.00186 -1.08842 D11 1.00516 0.00001 0.00111 0.00109 0.00220 1.00736 D12 -3.12767 0.00001 0.00090 0.00095 0.00184 -3.12583 D13 1.07536 -0.00001 -0.00006 0.00010 0.00004 1.07540 D14 -2.13810 -0.00002 -0.00042 -0.00029 -0.00071 -2.13881 D15 -0.88007 0.00000 -0.00086 -0.00049 -0.00135 -0.88143 D16 -3.01696 0.00000 -0.00089 -0.00058 -0.00146 -3.01842 D17 1.22072 0.00001 -0.00096 -0.00055 -0.00151 1.21921 D18 1.24119 0.00000 -0.00077 -0.00041 -0.00119 1.24000 D19 -0.89570 0.00000 -0.00080 -0.00050 -0.00130 -0.89699 D20 -2.94120 0.00001 -0.00087 -0.00047 -0.00134 -2.94254 D21 -3.03960 0.00000 -0.00069 -0.00032 -0.00102 -3.04062 D22 1.10670 0.00000 -0.00072 -0.00041 -0.00113 1.10557 D23 -0.93881 0.00001 -0.00079 -0.00038 -0.00117 -0.93998 D24 1.06067 0.00000 -0.00148 -0.00065 -0.00214 1.05853 D25 -3.12948 0.00000 -0.00134 -0.00057 -0.00191 -3.13139 D26 -1.02717 0.00000 -0.00138 -0.00061 -0.00199 -1.02916 D27 -1.07081 -0.00001 -0.00159 -0.00074 -0.00233 -1.07314 D28 1.02222 0.00000 -0.00145 -0.00065 -0.00210 1.02012 D29 3.12453 0.00000 -0.00149 -0.00069 -0.00218 3.12235 D30 -3.09427 0.00000 -0.00165 -0.00064 -0.00229 -3.09656 D31 -1.00124 0.00000 -0.00151 -0.00055 -0.00206 -1.00330 D32 1.10107 0.00000 -0.00155 -0.00059 -0.00214 1.09893 D33 -1.32712 -0.00001 -0.00102 -0.00076 -0.00178 -1.32889 D34 0.78802 -0.00001 -0.00104 -0.00078 -0.00182 0.78620 D35 2.83534 -0.00001 -0.00099 -0.00084 -0.00183 2.83351 D36 1.22889 -0.00001 0.00128 0.00030 0.00158 1.23047 D37 1.85088 -0.00002 0.00009 -0.00117 -0.00108 1.84981 Item Value Threshold Converged? Maximum Force 0.000087 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.005754 0.001800 NO RMS Displacement 0.001715 0.001200 NO Predicted change in Energy=-1.909524D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.009888 -1.044249 1.080445 2 1 0 -2.397503 -2.068850 1.038175 3 1 0 -1.529693 -0.929749 2.054653 4 1 0 -2.856290 -0.363411 1.018019 5 6 0 -1.057053 -0.784790 -0.032275 6 1 0 -0.160851 1.358701 1.494196 7 6 0 0.369690 -1.224971 -0.028246 8 1 0 0.517935 -1.985932 -0.804300 9 6 0 1.394405 -0.116311 -0.297382 10 1 0 1.109917 0.435305 -1.196544 11 6 0 2.798859 -0.669841 -0.446840 12 1 0 2.834086 -1.361864 -1.286803 13 1 0 3.509014 0.134541 -0.626611 14 1 0 3.100032 -1.206101 0.453633 15 8 0 -1.482590 -0.205529 -1.147283 16 8 0 -2.013782 1.166318 -0.874640 17 1 0 -1.184298 1.622219 -0.669800 18 1 0 0.607492 -1.699975 0.925893 19 8 0 1.490260 0.812022 0.782180 20 8 0 0.365493 1.683430 0.755749 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096284 0.000000 3 H 1.092144 1.756096 0.000000 4 H 1.088041 1.766186 1.776290 0.000000 5 C 1.487736 2.142773 2.144684 2.125542 0.000000 6 H 3.060115 4.118092 2.724857 3.233853 2.779901 7 C 2.631396 3.083300 2.834304 3.499128 1.493108 8 H 3.290733 3.449836 3.671773 4.163990 2.125877 9 C 3.787966 4.469305 3.839805 4.456427 2.554759 10 H 4.136054 4.854560 4.404679 4.612270 2.745891 11 C 5.059331 5.582533 5.006135 5.849822 3.879837 12 H 5.400818 5.768438 5.513132 6.220088 4.128901 13 H 5.895920 6.520229 5.806071 6.593167 4.695463 14 H 5.150764 5.595437 4.906525 6.042055 4.206539 15 O 2.438086 3.014176 3.283154 2.569146 1.326600 16 O 2.951098 3.777884 3.634362 2.575276 2.330608 17 H 3.294694 4.244176 3.748930 3.096290 2.493255 18 H 2.702691 3.029632 2.536712 3.713849 2.127524 19 O 3.973127 4.845581 3.711209 4.508853 3.114795 20 O 3.631542 4.668353 3.479596 3.825994 2.955797 6 7 8 9 10 6 H 0.000000 7 C 3.045434 0.000000 8 H 4.114658 1.096950 0.000000 9 C 2.793606 1.533494 2.126182 0.000000 10 H 3.115701 2.160874 2.523229 1.092568 0.000000 11 C 4.079520 2.526708 2.657534 1.516979 2.153120 12 H 4.909693 2.770552 2.446799 2.145470 2.492132 13 H 4.411836 3.472992 3.670767 2.154737 2.484139 14 H 4.277188 2.772604 2.976199 2.158896 3.062329 15 O 3.342338 2.392164 2.699921 3.001231 2.670990 16 O 3.013595 3.480745 4.043664 3.687018 3.224206 17 H 2.408270 3.306503 3.991797 3.132234 2.636219 18 H 3.204500 1.092044 1.755950 2.150262 3.052309 19 O 1.879359 2.462074 3.360191 1.427041 2.049860 20 O 0.963220 3.012219 3.990139 2.325255 2.433810 11 12 13 14 15 11 C 0.000000 12 H 1.088887 0.000000 13 H 1.087965 1.769353 0.000000 14 H 1.090474 1.767515 1.769609 0.000000 15 O 4.363143 4.471048 5.030195 4.956259 0.000000 16 O 5.168753 5.483011 5.623821 5.791699 1.496149 17 H 4.600955 5.043100 4.923640 5.255186 1.912493 18 H 2.783463 3.157225 3.767566 2.584511 3.301495 19 O 2.327840 3.288213 2.553242 2.602332 3.687286 20 O 3.592405 4.420383 3.767187 3.989783 3.256549 16 17 18 19 20 16 O 0.000000 17 H 0.968426 0.000000 18 H 4.281195 4.098014 0.000000 19 O 3.892157 3.149274 2.666470 0.000000 20 O 2.930278 2.106606 3.396313 1.423078 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 6 0 -1.962459 -1.001068 1.168118 2 1 0 -2.330402 -2.033555 1.188796 3 1 0 -1.468159 -0.824255 2.125815 4 1 0 -2.823093 -0.340726 1.083913 5 6 0 -1.033960 -0.785195 0.025907 6 1 0 -0.154537 1.455329 1.416776 7 6 0 0.401070 -1.197572 0.028223 8 1 0 0.551141 -1.997058 -0.707712 9 6 0 1.398951 -0.086274 -0.319418 10 1 0 1.088396 0.409708 -1.242056 11 6 0 2.811336 -0.620653 -0.463751 12 1 0 2.845979 -1.356951 -1.265212 13 1 0 3.502296 0.185866 -0.699905 14 1 0 3.138290 -1.100920 0.459059 15 8 0 -1.489726 -0.276115 -1.111187 16 8 0 -2.043234 1.098392 -0.904252 17 1 0 -1.219569 1.580373 -0.739572 18 1 0 0.664374 -1.614932 1.002410 19 8 0 1.494739 0.901552 0.705994 20 8 0 0.352677 1.748882 0.652346 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2435337 1.1191381 0.9856761 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 508.0653747758 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 508.0531129801 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.45D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-ss-avtz-15-b69.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000026 -0.000082 -0.000132 Ang= 0.02 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7617 S= 0.5058 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) = -497.847737411 A.U. after 10 cycles NFock= 10 Conv=0.69D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7617 S= 0.5058 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7617, after 0.7501 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 6 -0.000009022 0.000008691 -0.000008167 2 1 0.000016621 -0.000013220 0.000009516 3 1 -0.000003614 0.000004192 0.000013866 4 1 0.000001565 -0.000004860 -0.000007326 5 6 -0.000004988 0.000010676 -0.000024182 6 1 -0.000020259 -0.000005257 0.000017375 7 6 0.000000613 -0.000036777 0.000018948 8 1 0.000005894 0.000007642 -0.000009700 9 6 0.000016571 -0.000009584 -0.000018046 10 1 -0.000009864 -0.000002520 -0.000005667 11 6 -0.000026121 -0.000001097 0.000012497 12 1 0.000001327 0.000000575 -0.000007160 13 1 0.000004662 0.000004798 0.000001315 14 1 0.000003637 0.000001001 0.000000749 15 8 0.003895801 -0.010040836 -0.001996576 16 8 -0.003915884 0.010044398 0.001993720 17 1 0.000015203 0.000012048 0.000011953 18 1 -0.000006516 0.000001911 0.000000477 19 8 -0.000023208 0.000041746 0.000001482 20 8 0.000057583 -0.000023527 -0.000005076 ------------------------------------------------------------------- Cartesian Forces: Max 0.010044398 RMS 0.002000808 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.010969684 RMS 0.001176119 Search for a local minimum. Step number 14 out of a maximum of 97 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 6 5 7 8 9 10 11 12 13 14 DE= -2.91D-07 DEPred=-1.91D-07 R= 1.53D+00 Trust test= 1.53D+00 RLast= 1.22D-02 DXMaxT set to 3.74D-01 ITU= 0 0 1 1 1 1 1 0 -1 1 0 -1 -1 0 Eigenvalues --- 0.00079 0.00190 0.00460 0.00608 0.00779 Eigenvalues --- 0.00949 0.01504 0.02663 0.03951 0.04243 Eigenvalues --- 0.05055 0.05617 0.05723 0.05789 0.06055 Eigenvalues --- 0.07225 0.07288 0.08024 0.09715 0.13940 Eigenvalues --- 0.15934 0.15961 0.16006 0.16039 0.16069 Eigenvalues --- 0.16147 0.17121 0.17763 0.19141 0.20372 Eigenvalues --- 0.24632 0.25162 0.26444 0.27938 0.30295 Eigenvalues --- 0.30647 0.32691 0.33198 0.33397 0.33537 Eigenvalues --- 0.33940 0.33970 0.34136 0.34314 0.34364 Eigenvalues --- 0.34438 0.35881 0.37999 0.40346 0.50449 Eigenvalues --- 0.51881 0.55077 0.601131000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-3.82623198D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.59886 -0.51190 -0.15201 0.05275 0.01230 Iteration 1 RMS(Cart)= 0.00147504 RMS(Int)= 0.00000224 Iteration 2 RMS(Cart)= 0.00000233 RMS(Int)= 0.00000025 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000025 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07168 0.00001 0.00000 0.00001 0.00001 2.07168 R2 2.06385 0.00001 0.00002 0.00005 0.00007 2.06392 R3 2.05610 0.00000 -0.00002 -0.00002 -0.00004 2.05606 R4 2.81141 0.00000 -0.00003 0.00001 -0.00002 2.81140 R5 2.82156 0.00001 -0.00005 0.00001 -0.00004 2.82153 R6 2.50691 0.00000 0.00011 0.00003 0.00014 2.50705 R7 1.82022 0.00002 0.00003 0.00001 0.00004 1.82026 R8 2.07293 0.00000 -0.00001 0.00000 -0.00001 2.07292 R9 2.89788 0.00001 0.00002 0.00001 0.00003 2.89792 R10 2.06366 0.00000 0.00001 0.00000 0.00001 2.06367 R11 2.06465 0.00001 -0.00001 0.00000 -0.00001 2.06465 R12 2.86667 -0.00002 -0.00005 0.00000 -0.00004 2.86663 R13 2.69672 0.00002 -0.00003 0.00006 0.00002 2.69674 R14 2.05770 0.00001 -0.00001 0.00002 0.00000 2.05770 R15 2.05596 0.00001 0.00000 0.00000 0.00000 2.05595 R16 2.06070 0.00000 0.00001 0.00001 0.00002 2.06071 R17 2.82731 0.01097 0.00000 0.00000 0.00000 2.82731 R18 1.83006 0.00002 -0.00003 0.00003 0.00000 1.83006 R19 2.68923 -0.00005 -0.00018 0.00004 -0.00015 2.68908 A1 1.86276 -0.00001 -0.00005 -0.00011 -0.00016 1.86260 A2 1.88344 0.00001 0.00010 0.00011 0.00022 1.88365 A3 1.93971 -0.00001 -0.00004 -0.00002 -0.00007 1.93965 A4 1.90457 0.00000 -0.00007 -0.00002 -0.00009 1.90448 A5 1.94688 0.00001 0.00002 0.00006 0.00008 1.94696 A6 1.92429 -0.00001 0.00003 -0.00001 0.00002 1.92431 A7 2.16345 -0.00002 0.00003 -0.00007 -0.00004 2.16341 A8 2.09364 0.00000 0.00001 0.00005 0.00007 2.09370 A9 2.02363 0.00002 -0.00011 0.00003 -0.00008 2.02355 A10 1.90894 0.00000 0.00000 0.00000 0.00000 1.90894 A11 2.00966 0.00001 -0.00009 -0.00004 -0.00013 2.00953 A12 1.91630 -0.00001 -0.00006 0.00002 -0.00004 1.91626 A13 1.86195 -0.00002 0.00023 -0.00011 0.00012 1.86207 A14 1.86185 0.00001 0.00000 0.00008 0.00008 1.86193 A15 1.89895 0.00000 -0.00008 0.00006 -0.00002 1.89894 A16 1.91288 -0.00001 0.00009 -0.00010 -0.00001 1.91288 A17 1.95212 -0.00001 0.00004 0.00000 0.00005 1.95216 A18 1.96321 0.00002 -0.00016 0.00005 -0.00011 1.96311 A19 1.92220 0.00001 -0.00002 0.00007 0.00005 1.92225 A20 1.88771 0.00000 0.00000 -0.00002 -0.00003 1.88769 A21 1.82318 -0.00001 0.00004 0.00001 0.00005 1.82323 A22 1.91543 0.00000 0.00000 0.00005 0.00006 1.91549 A23 1.92924 0.00000 0.00005 -0.00002 0.00004 1.92928 A24 1.93241 0.00000 -0.00009 0.00001 -0.00008 1.93233 A25 1.89790 0.00000 0.00008 -0.00002 0.00006 1.89796 A26 1.89180 0.00000 -0.00003 0.00000 -0.00003 1.89177 A27 1.89627 0.00000 -0.00002 -0.00002 -0.00005 1.89622 A28 1.94024 -0.00001 -0.00015 -0.00001 -0.00015 1.94009 A29 1.73767 0.00001 -0.00004 0.00005 0.00002 1.73768 A30 1.90838 0.00002 0.00009 -0.00002 0.00007 1.90844 A31 1.78362 0.00001 0.00007 0.00001 0.00008 1.78370 D1 -1.39016 0.00002 0.00256 0.00197 0.00453 -1.38563 D2 1.67270 0.00001 0.00159 0.00221 0.00380 1.67650 D3 0.68638 0.00001 0.00249 0.00185 0.00434 0.69072 D4 -2.53394 0.00001 0.00152 0.00209 0.00360 -2.53034 D5 2.80537 0.00001 0.00244 0.00185 0.00429 2.80966 D6 -0.41495 0.00001 0.00147 0.00209 0.00356 -0.41139 D7 1.97732 0.00000 -0.00039 0.00043 0.00005 1.97737 D8 -2.21008 -0.00001 -0.00014 0.00026 0.00012 -2.20996 D9 -0.06009 0.00000 -0.00036 0.00033 -0.00003 -0.06012 D10 -1.08842 0.00000 0.00055 0.00020 0.00075 -1.08767 D11 1.00736 -0.00001 0.00079 0.00003 0.00082 1.00818 D12 -3.12583 0.00000 0.00058 0.00010 0.00068 -3.12516 D13 1.07540 -0.00001 0.00021 -0.00031 -0.00010 1.07529 D14 -2.13881 -0.00002 -0.00068 -0.00010 -0.00078 -2.13959 D15 -0.88143 0.00000 -0.00062 0.00009 -0.00054 -0.88196 D16 -3.01842 0.00000 -0.00070 0.00007 -0.00063 -3.01905 D17 1.21921 0.00001 -0.00067 0.00002 -0.00064 1.21857 D18 1.24000 0.00000 -0.00051 -0.00002 -0.00053 1.23947 D19 -0.89699 0.00000 -0.00058 -0.00004 -0.00062 -0.89761 D20 -2.94254 0.00001 -0.00055 -0.00009 -0.00064 -2.94318 D21 -3.04062 0.00000 -0.00042 0.00004 -0.00038 -3.04099 D22 1.10557 0.00000 -0.00049 0.00003 -0.00047 1.10510 D23 -0.93998 0.00001 -0.00047 -0.00002 -0.00049 -0.94046 D24 1.05853 0.00000 -0.00125 -0.00013 -0.00138 1.05716 D25 -3.13139 0.00000 -0.00111 -0.00013 -0.00124 -3.13263 D26 -1.02916 -0.00001 -0.00116 -0.00017 -0.00133 -1.03049 D27 -1.07314 0.00000 -0.00138 -0.00005 -0.00144 -1.07457 D28 1.02012 0.00000 -0.00125 -0.00005 -0.00130 1.01882 D29 3.12235 0.00000 -0.00130 -0.00009 -0.00139 3.12097 D30 -3.09656 0.00001 -0.00139 -0.00006 -0.00145 -3.09801 D31 -1.00330 0.00000 -0.00125 -0.00006 -0.00132 -1.00461 D32 1.09893 0.00000 -0.00130 -0.00010 -0.00140 1.09753 D33 -1.32889 0.00000 -0.00098 0.00007 -0.00091 -1.32981 D34 0.78620 0.00000 -0.00097 -0.00003 -0.00101 0.78520 D35 2.83351 0.00000 -0.00097 0.00004 -0.00094 2.83257 D36 1.23047 -0.00001 0.00138 -0.00020 0.00118 1.23165 D37 1.84981 0.00000 -0.00089 0.00038 -0.00052 1.84929 Item Value Threshold Converged? Maximum Force 0.000046 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.006255 0.001800 NO RMS Displacement 0.001475 0.001200 NO Predicted change in Energy=-1.343715D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.009691 -1.044244 1.080484 2 1 0 -2.394193 -2.070098 1.040111 3 1 0 -1.530380 -0.926466 2.054778 4 1 0 -2.857953 -0.365921 1.016324 5 6 0 -1.057035 -0.784301 -0.032262 6 1 0 -0.161336 1.358689 1.493441 7 6 0 0.369500 -1.225092 -0.028893 8 1 0 0.517255 -1.985467 -0.805605 9 6 0 1.394504 -0.116483 -0.297246 10 1 0 1.110287 0.435678 -1.196154 11 6 0 2.798892 -0.670137 -0.446640 12 1 0 2.833950 -1.362828 -1.286063 13 1 0 3.509057 0.134082 -0.627092 14 1 0 3.100202 -1.205725 0.454198 15 8 0 -1.482730 -0.204712 -1.147129 16 8 0 -2.014144 1.166911 -0.873790 17 1 0 -1.184613 1.623138 -0.669878 18 1 0 0.607278 -1.700914 0.924850 19 8 0 1.490152 0.811249 0.782867 20 8 0 0.366229 1.683604 0.755917 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096288 0.000000 3 H 1.092181 1.756023 0.000000 4 H 1.088019 1.766311 1.776245 0.000000 5 C 1.487727 2.142721 2.144762 2.125530 0.000000 6 H 3.059582 4.116764 2.722373 3.236304 2.778930 7 C 2.631345 3.081364 2.835560 3.499586 1.493087 8 H 3.290698 3.448241 3.673702 4.163458 2.125853 9 C 3.787800 4.467590 3.839666 4.457698 2.554651 10 H 4.136123 4.853985 4.404215 4.613517 2.745956 11 C 5.059105 5.580184 5.006535 5.850872 3.879809 12 H 5.400269 5.765830 5.513529 6.220334 4.128737 13 H 5.895834 6.518155 5.806299 6.594667 4.695364 14 H 5.150663 5.592747 4.907355 6.043250 4.206764 15 O 2.438189 3.015700 3.282591 2.568609 1.326676 16 O 2.951002 3.779640 3.632184 2.575678 2.330547 17 H 3.295368 4.245837 3.747503 3.098338 2.493710 18 H 2.702585 3.026287 2.538914 3.714619 2.127482 19 O 3.972447 4.843188 3.709585 4.510681 3.114221 20 O 3.632010 4.668080 3.478021 3.829323 2.955919 6 7 8 9 10 6 H 0.000000 7 C 3.045523 0.000000 8 H 4.114546 1.096944 0.000000 9 C 2.793444 1.533513 2.126288 0.000000 10 H 3.114947 2.160884 2.523125 1.092564 0.000000 11 C 4.079583 2.526744 2.657973 1.516957 2.153134 12 H 4.909586 2.770011 2.446547 2.145493 2.492733 13 H 4.412268 3.473041 3.670863 2.154743 2.483725 14 H 4.277135 2.773173 2.977704 2.158824 3.062291 15 O 3.341096 2.392150 2.699568 3.001427 2.671374 16 O 3.012218 3.480988 4.043528 3.687598 3.225009 17 H 2.407692 3.307346 3.992093 3.133206 2.636967 18 H 3.205501 1.092049 1.756005 2.150271 3.052327 19 O 1.879367 2.462011 3.360267 1.427052 2.049847 20 O 0.963242 3.012714 3.990394 2.325255 2.433418 11 12 13 14 15 11 C 0.000000 12 H 1.088890 0.000000 13 H 1.087964 1.769393 0.000000 14 H 1.090482 1.767506 1.769585 0.000000 15 O 4.363439 4.471494 5.030225 4.956768 0.000000 16 O 5.169382 5.483936 5.624353 5.792192 1.496149 17 H 4.601875 5.044256 4.924395 5.256011 1.912506 18 H 2.783282 3.156027 3.767766 2.584840 3.301492 19 O 2.327873 3.288293 2.553922 2.601628 3.687152 20 O 3.592226 4.420415 3.767108 3.989218 3.256681 16 17 18 19 20 16 O 0.000000 17 H 0.968424 0.000000 18 H 4.281515 4.099189 0.000000 19 O 3.892441 3.150238 2.666568 0.000000 20 O 2.930715 2.107525 3.397293 1.423001 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 6 0 -1.961955 -1.001536 1.168212 2 1 0 -2.326443 -2.035209 1.190940 3 1 0 -1.468607 -0.821209 2.125786 4 1 0 -2.824614 -0.344085 1.082405 5 6 0 -1.033757 -0.785068 0.025881 6 1 0 -0.155395 1.455318 1.415704 7 6 0 0.401180 -1.197698 0.027559 8 1 0 0.550925 -1.996694 -0.708964 9 6 0 1.399041 -0.086169 -0.319484 10 1 0 1.088569 0.410176 -1.241951 11 6 0 2.811504 -0.620298 -0.463745 12 1 0 2.846167 -1.357324 -1.264538 13 1 0 3.502232 0.186184 -0.700701 14 1 0 3.138763 -1.099666 0.459433 15 8 0 -1.489879 -0.275922 -1.111129 16 8 0 -2.043962 1.098267 -0.903626 17 1 0 -1.220399 1.580772 -0.739989 18 1 0 0.664630 -1.615704 1.001436 19 8 0 1.494417 0.901236 0.706388 20 8 0 0.352935 1.749176 0.652104 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2435496 1.1191097 0.9855988 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 508.0596716207 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 508.0474099465 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.45D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-ss-avtz-15-b69.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000044 -0.000042 -0.000071 Ang= -0.01 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7617 S= 0.5058 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) = -497.847737613 A.U. after 8 cycles NFock= 8 Conv=0.97D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7617 S= 0.5058 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7617, after 0.7501 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 6 -0.000005360 0.000005799 -0.000000609 2 1 0.000015155 -0.000008628 0.000010003 3 1 -0.000002379 0.000002465 0.000010863 4 1 0.000003402 -0.000005014 -0.000006844 5 6 -0.000026396 0.000004973 -0.000080676 6 1 -0.000005549 -0.000001126 0.000006800 7 6 -0.000000195 -0.000014516 0.000029401 8 1 0.000010768 0.000006722 -0.000009253 9 6 0.000004177 -0.000010414 -0.000014718 10 1 -0.000008476 -0.000005143 -0.000005663 11 6 -0.000018484 -0.000009691 0.000022387 12 1 0.000003177 0.000006085 -0.000009721 13 1 0.000003982 0.000004882 0.000001075 14 1 0.000002098 -0.000001784 -0.000003890 15 8 0.003898238 -0.010019521 -0.001945059 16 8 -0.003903048 0.010023374 0.001988062 17 1 0.000015511 0.000004286 0.000010099 18 1 -0.000008511 0.000001530 -0.000002596 19 8 0.000014778 0.000023219 -0.000002642 20 8 0.000007112 -0.000007496 0.000002980 ------------------------------------------------------------------- Cartesian Forces: Max 0.010023374 RMS 0.001995983 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.010937210 RMS 0.001172631 Search for a local minimum. Step number 15 out of a maximum of 97 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 6 5 7 8 9 10 11 12 13 14 15 DE= -2.03D-07 DEPred=-1.34D-07 R= 1.51D+00 Trust test= 1.51D+00 RLast= 1.11D-02 DXMaxT set to 3.74D-01 ITU= 0 0 0 1 1 1 1 1 0 -1 1 0 -1 -1 0 Eigenvalues --- 0.00071 0.00118 0.00433 0.00621 0.00784 Eigenvalues --- 0.00918 0.01672 0.02777 0.03961 0.04264 Eigenvalues --- 0.04977 0.05623 0.05706 0.05909 0.06065 Eigenvalues --- 0.07218 0.07279 0.08135 0.09748 0.13983 Eigenvalues --- 0.15866 0.15960 0.16004 0.16042 0.16077 Eigenvalues --- 0.16142 0.16756 0.17827 0.19306 0.20361 Eigenvalues --- 0.24611 0.25090 0.27132 0.27936 0.30274 Eigenvalues --- 0.30715 0.32681 0.33205 0.33398 0.33530 Eigenvalues --- 0.33903 0.33973 0.34132 0.34307 0.34365 Eigenvalues --- 0.34408 0.35891 0.38516 0.39389 0.50817 Eigenvalues --- 0.51905 0.54161 0.625901000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-3.80174935D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.42336 -1.66911 0.12370 0.13907 -0.01702 Iteration 1 RMS(Cart)= 0.00247539 RMS(Int)= 0.00000760 Iteration 2 RMS(Cart)= 0.00000787 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07168 0.00000 0.00002 -0.00002 0.00000 2.07169 R2 2.06392 0.00001 0.00009 0.00004 0.00013 2.06405 R3 2.05606 0.00000 -0.00005 -0.00003 -0.00008 2.05598 R4 2.81140 0.00000 0.00000 -0.00001 -0.00001 2.81139 R5 2.82153 0.00001 -0.00002 -0.00001 -0.00002 2.82150 R6 2.50705 -0.00004 0.00014 -0.00005 0.00009 2.50714 R7 1.82026 0.00001 0.00006 -0.00002 0.00005 1.82031 R8 2.07292 0.00000 0.00000 0.00000 0.00000 2.07292 R9 2.89792 0.00000 0.00004 0.00003 0.00007 2.89799 R10 2.06367 0.00000 0.00001 0.00000 0.00001 2.06368 R11 2.06465 0.00000 0.00000 0.00000 0.00000 2.06465 R12 2.86663 -0.00001 -0.00005 -0.00003 -0.00007 2.86656 R13 2.69674 0.00001 0.00006 0.00000 0.00006 2.69679 R14 2.05770 0.00000 0.00001 -0.00001 0.00000 2.05771 R15 2.05595 0.00001 0.00001 0.00001 0.00001 2.05597 R16 2.06071 0.00000 0.00002 0.00000 0.00001 2.06073 R17 2.82731 0.01094 0.00000 0.00000 0.00000 2.82731 R18 1.83006 0.00002 0.00002 -0.00001 0.00001 1.83007 R19 2.68908 -0.00001 -0.00017 0.00001 -0.00017 2.68892 A1 1.86260 -0.00001 -0.00020 -0.00012 -0.00032 1.86229 A2 1.88365 0.00001 0.00025 0.00015 0.00040 1.88405 A3 1.93965 0.00000 -0.00008 -0.00001 -0.00009 1.93955 A4 1.90448 0.00000 -0.00009 -0.00006 -0.00015 1.90433 A5 1.94696 0.00001 0.00012 0.00003 0.00015 1.94711 A6 1.92431 -0.00001 0.00000 0.00001 0.00001 1.92432 A7 2.16341 -0.00003 -0.00008 -0.00011 -0.00019 2.16322 A8 2.09370 0.00001 0.00007 0.00010 0.00017 2.09388 A9 2.02355 0.00002 -0.00004 0.00004 0.00000 2.02354 A10 1.90894 0.00000 0.00001 0.00000 0.00001 1.90895 A11 2.00953 0.00001 -0.00015 0.00006 -0.00009 2.00944 A12 1.91626 -0.00001 -0.00003 -0.00005 -0.00008 1.91618 A13 1.86207 -0.00002 0.00005 0.00000 0.00005 1.86213 A14 1.86193 0.00000 0.00011 -0.00002 0.00008 1.86201 A15 1.89894 0.00001 0.00004 0.00000 0.00004 1.89898 A16 1.91288 -0.00001 -0.00007 0.00004 -0.00003 1.91284 A17 1.95216 -0.00001 0.00005 0.00001 0.00005 1.95221 A18 1.96311 0.00002 -0.00007 0.00004 -0.00003 1.96308 A19 1.92225 0.00001 0.00009 -0.00002 0.00007 1.92232 A20 1.88769 0.00000 -0.00002 0.00002 0.00000 1.88769 A21 1.82323 -0.00001 0.00002 -0.00009 -0.00006 1.82317 A22 1.91549 0.00000 0.00007 -0.00002 0.00005 1.91553 A23 1.92928 0.00000 0.00002 0.00003 0.00005 1.92933 A24 1.93233 0.00001 -0.00005 -0.00001 -0.00007 1.93226 A25 1.89796 0.00000 0.00004 -0.00001 0.00003 1.89799 A26 1.89177 0.00000 -0.00001 0.00000 -0.00001 1.89176 A27 1.89622 0.00000 -0.00007 0.00001 -0.00005 1.89617 A28 1.94009 0.00001 -0.00016 0.00001 -0.00015 1.93994 A29 1.73768 -0.00001 -0.00001 -0.00002 -0.00003 1.73765 A30 1.90844 0.00001 0.00009 0.00003 0.00012 1.90856 A31 1.78370 0.00001 0.00011 -0.00002 0.00009 1.78379 D1 -1.38563 0.00001 0.00522 0.00240 0.00761 -1.37801 D2 1.67650 0.00002 0.00442 0.00292 0.00734 1.68384 D3 0.69072 0.00000 0.00499 0.00226 0.00725 0.69797 D4 -2.53034 0.00001 0.00419 0.00279 0.00698 -2.52336 D5 2.80966 0.00001 0.00495 0.00221 0.00717 2.81683 D6 -0.41139 0.00001 0.00416 0.00274 0.00690 -0.40450 D7 1.97737 0.00001 -0.00039 0.00028 -0.00011 1.97725 D8 -2.20996 -0.00001 -0.00042 0.00033 -0.00010 -2.21006 D9 -0.06012 0.00000 -0.00051 0.00033 -0.00017 -0.06029 D10 -1.08767 0.00000 0.00037 -0.00023 0.00014 -1.08753 D11 1.00818 -0.00001 0.00034 -0.00018 0.00016 1.00834 D12 -3.12516 0.00000 0.00025 -0.00018 0.00008 -3.12508 D13 1.07529 0.00000 -0.00006 -0.00016 -0.00022 1.07507 D14 -2.13959 0.00000 -0.00080 0.00032 -0.00047 -2.14007 D15 -0.88196 0.00000 -0.00012 -0.00002 -0.00014 -0.88211 D16 -3.01905 0.00000 -0.00022 -0.00002 -0.00025 -3.01930 D17 1.21857 0.00001 -0.00024 0.00006 -0.00018 1.21839 D18 1.23947 0.00000 -0.00017 0.00002 -0.00015 1.23932 D19 -0.89761 0.00000 -0.00027 0.00002 -0.00025 -0.89786 D20 -2.94318 0.00001 -0.00029 0.00010 -0.00019 -2.94337 D21 -3.04099 0.00000 0.00000 0.00000 0.00000 -3.04100 D22 1.10510 0.00000 -0.00011 0.00000 -0.00011 1.10500 D23 -0.94046 0.00000 -0.00012 0.00008 -0.00004 -0.94051 D24 1.05716 0.00000 -0.00111 0.00017 -0.00093 1.05622 D25 -3.13263 -0.00001 -0.00100 0.00017 -0.00083 -3.13347 D26 -1.03049 0.00000 -0.00110 0.00019 -0.00091 -1.03140 D27 -1.07457 0.00001 -0.00112 0.00014 -0.00098 -1.07555 D28 1.01882 0.00000 -0.00101 0.00013 -0.00088 1.01795 D29 3.12097 0.00000 -0.00111 0.00016 -0.00095 3.12001 D30 -3.09801 0.00001 -0.00115 0.00017 -0.00098 -3.09899 D31 -1.00461 0.00001 -0.00104 0.00016 -0.00088 -1.00549 D32 1.09753 0.00001 -0.00114 0.00019 -0.00096 1.09658 D33 -1.32981 0.00000 -0.00053 -0.00004 -0.00057 -1.33038 D34 0.78520 0.00000 -0.00068 0.00005 -0.00063 0.78457 D35 2.83257 0.00001 -0.00057 -0.00001 -0.00058 2.83199 D36 1.23165 -0.00001 0.00085 -0.00037 0.00048 1.23213 D37 1.84929 0.00000 -0.00071 0.00058 -0.00013 1.84916 Item Value Threshold Converged? Maximum Force 0.000043 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.011674 0.001800 NO RMS Displacement 0.002475 0.001200 NO Predicted change in Energy=-1.492812D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.009714 -1.044282 1.080203 2 1 0 -2.388592 -2.072367 1.043549 3 1 0 -1.532197 -0.920288 2.054683 4 1 0 -2.861286 -0.370531 1.012534 5 6 0 -1.057169 -0.783814 -0.032510 6 1 0 -0.161076 1.358753 1.493546 7 6 0 0.369180 -1.225167 -0.029461 8 1 0 0.516610 -1.985147 -0.806621 9 6 0 1.394536 -0.116686 -0.297207 10 1 0 1.110489 0.435990 -1.195852 11 6 0 2.798788 -0.670556 -0.446682 12 1 0 2.833625 -1.363610 -1.285816 13 1 0 3.509070 0.133480 -0.627531 14 1 0 3.100166 -1.205814 0.454338 15 8 0 -1.482739 -0.203534 -1.147122 16 8 0 -2.014143 1.167897 -0.872805 17 1 0 -1.184546 1.624044 -0.668948 18 1 0 0.606745 -1.701573 0.924047 19 8 0 1.490331 0.810497 0.783402 20 8 0 0.367157 1.683674 0.756473 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096290 0.000000 3 H 1.092248 1.755872 0.000000 4 H 1.087977 1.766535 1.776171 0.000000 5 C 1.487722 2.142653 2.144913 2.125502 0.000000 6 H 3.059884 4.115447 2.718249 3.242365 2.778925 7 C 2.631200 3.078053 2.837577 3.500296 1.493075 8 H 3.290539 3.445423 3.676764 4.162510 2.125847 9 C 3.787692 4.464793 3.839652 4.460031 2.554599 10 H 4.136097 4.852869 4.403323 4.615457 2.745910 11 C 5.058926 5.576269 5.007657 5.852842 3.879789 12 H 5.399810 5.761930 5.515059 6.220983 4.128585 13 H 5.895799 6.514652 5.806813 6.597369 4.695318 14 H 5.150599 5.587893 4.909320 6.045510 4.206963 15 O 2.438347 3.018633 3.281423 2.567565 1.326723 16 O 2.950931 3.783112 3.628081 2.576609 2.330466 17 H 3.295511 4.248038 3.743348 3.101156 2.493804 18 H 2.702272 3.020565 2.542404 3.715743 2.127415 19 O 3.972230 4.839899 3.707755 4.514853 3.114048 20 O 3.632638 4.667377 3.474697 3.835124 2.956298 6 7 8 9 10 6 H 0.000000 7 C 3.045877 0.000000 8 H 4.114814 1.096942 0.000000 9 C 2.793500 1.533549 2.126359 0.000000 10 H 3.114680 2.160891 2.523113 1.092564 0.000000 11 C 4.079629 2.526788 2.658202 1.516918 2.153150 12 H 4.909618 2.769672 2.446323 2.145495 2.493161 13 H 4.412509 3.473113 3.670895 2.154751 2.483484 14 H 4.276992 2.773576 2.978614 2.158749 3.062265 15 O 3.340757 2.392176 2.699534 3.001435 2.671366 16 O 3.011627 3.481123 4.043610 3.687893 3.225426 17 H 2.407125 3.307720 3.992386 3.133687 2.637477 18 H 3.206162 1.092053 1.756061 2.150336 3.052361 19 O 1.879370 2.462043 3.360347 1.427081 2.049874 20 O 0.963266 3.013147 3.990720 2.325305 2.433275 11 12 13 14 15 11 C 0.000000 12 H 1.088891 0.000000 13 H 1.087971 1.769419 0.000000 14 H 1.090490 1.767507 1.769563 0.000000 15 O 4.363508 4.471690 5.030080 4.957042 0.000000 16 O 5.169700 5.484521 5.624594 5.792407 1.496149 17 H 4.602341 5.045028 4.924787 5.256294 1.912488 18 H 2.783333 3.155425 3.768064 2.585257 3.301486 19 O 2.327808 3.288290 2.554289 2.601032 3.687048 20 O 3.592048 4.420447 3.766986 3.988705 3.256891 16 17 18 19 20 16 O 0.000000 17 H 0.968431 0.000000 18 H 4.281541 4.099523 0.000000 19 O 3.892569 3.150578 2.666647 0.000000 20 O 2.931068 2.107881 3.397850 1.422913 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 6 0 -1.961750 -1.001881 1.168183 2 1 0 -2.320227 -2.037559 1.194984 3 1 0 -1.470347 -0.814934 2.125565 4 1 0 -2.827866 -0.349514 1.078994 5 6 0 -1.033758 -0.785004 0.025768 6 1 0 -0.155565 1.455669 1.415223 7 6 0 0.401110 -1.197826 0.027259 8 1 0 0.550714 -1.996653 -0.709474 9 6 0 1.399026 -0.086225 -0.319555 10 1 0 1.088563 0.410273 -1.241943 11 6 0 2.811498 -0.620240 -0.463745 12 1 0 2.846134 -1.357864 -1.263992 13 1 0 3.502115 0.186151 -0.701364 14 1 0 3.138973 -1.098884 0.459742 15 8 0 -1.489930 -0.275638 -1.111179 16 8 0 -2.044351 1.098331 -0.903116 17 1 0 -1.220847 1.581028 -0.739704 18 1 0 0.664491 -1.616050 1.001065 19 8 0 1.494325 0.901017 0.706521 20 8 0 0.353344 1.749465 0.651955 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2434376 1.1191143 0.9855265 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 508.0532372394 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 508.0409754400 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.45D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-ss-avtz-15-b69.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000003 -0.000027 -0.000033 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7617 S= 0.5058 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) = -497.847737904 A.U. after 10 cycles NFock= 10 Conv=0.43D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7617 S= 0.5058 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7617, after 0.7501 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 6 0.000001463 -0.000000484 0.000008047 2 1 0.000013340 -0.000000381 0.000008465 3 1 -0.000001585 0.000001786 0.000006936 4 1 0.000004913 -0.000004534 -0.000005384 5 6 -0.000046668 0.000003795 -0.000140247 6 1 0.000012161 0.000002772 -0.000007324 7 6 0.000004366 0.000017142 0.000034365 8 1 0.000011966 0.000004943 -0.000005013 9 6 -0.000016465 -0.000005389 0.000001665 10 1 -0.000005683 -0.000006129 -0.000003032 11 6 0.000000775 -0.000022373 0.000023943 12 1 0.000005036 0.000008638 -0.000011115 13 1 -0.000002160 0.000002699 0.000001195 14 1 0.000000366 -0.000004567 -0.000008944 15 8 0.003904255 -0.010024379 -0.001901982 16 8 -0.003888309 0.010021021 0.001992771 17 1 0.000009961 0.000002811 0.000006727 18 1 -0.000003578 -0.000000078 -0.000003543 19 8 0.000051203 -0.000007193 -0.000006264 20 8 -0.000055357 0.000009898 0.000008732 ------------------------------------------------------------------- Cartesian Forces: Max 0.010024379 RMS 0.001995378 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.010930637 RMS 0.001171975 Search for a local minimum. Step number 16 out of a maximum of 97 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 6 5 7 8 9 10 11 12 13 14 15 16 DE= -2.91D-07 DEPred=-1.49D-07 R= 1.95D+00 Trust test= 1.95D+00 RLast= 1.80D-02 DXMaxT set to 3.74D-01 ITU= 0 0 0 0 1 1 1 1 1 0 -1 1 0 -1 -1 0 Eigenvalues --- 0.00041 0.00094 0.00408 0.00604 0.00781 Eigenvalues --- 0.00904 0.01657 0.02727 0.03926 0.04256 Eigenvalues --- 0.05209 0.05635 0.05706 0.05968 0.06073 Eigenvalues --- 0.07205 0.07273 0.08124 0.09727 0.13384 Eigenvalues --- 0.15852 0.15962 0.15998 0.16043 0.16082 Eigenvalues --- 0.16125 0.16787 0.17798 0.19398 0.20395 Eigenvalues --- 0.24493 0.24856 0.27832 0.29058 0.30388 Eigenvalues --- 0.30834 0.32671 0.33210 0.33444 0.33547 Eigenvalues --- 0.33863 0.33967 0.34125 0.34302 0.34347 Eigenvalues --- 0.34430 0.35970 0.38675 0.41008 0.50347 Eigenvalues --- 0.51853 0.54433 0.694931000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-3.82133684D-06. DidBck=F Rises=F RFO-DIIS coefs: 3.15686 -2.76283 0.20837 0.45608 -0.05848 Iteration 1 RMS(Cart)= 0.00551553 RMS(Int)= 0.00003817 Iteration 2 RMS(Cart)= 0.00003947 RMS(Int)= 0.00000008 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000008 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07169 -0.00001 0.00000 -0.00003 -0.00003 2.07166 R2 2.06405 0.00001 0.00022 0.00008 0.00030 2.06435 R3 2.05598 -0.00001 -0.00013 -0.00004 -0.00017 2.05581 R4 2.81139 0.00000 0.00000 0.00001 0.00001 2.81140 R5 2.82150 0.00000 0.00000 0.00002 0.00002 2.82152 R6 2.50714 -0.00009 0.00005 -0.00013 -0.00007 2.50707 R7 1.82031 -0.00001 0.00005 0.00001 0.00006 1.82037 R8 2.07292 0.00000 0.00000 -0.00002 -0.00002 2.07290 R9 2.89799 -0.00002 0.00009 -0.00005 0.00004 2.89803 R10 2.06368 0.00000 0.00001 0.00001 0.00002 2.06370 R11 2.06465 0.00000 0.00001 0.00000 0.00001 2.06466 R12 2.86656 0.00001 -0.00012 0.00005 -0.00007 2.86649 R13 2.69679 0.00000 0.00012 -0.00005 0.00007 2.69686 R14 2.05771 0.00000 0.00001 0.00001 0.00002 2.05772 R15 2.05597 0.00000 0.00003 -0.00001 0.00002 2.05599 R16 2.06073 0.00000 0.00002 0.00000 0.00002 2.06075 R17 2.82731 0.01093 0.00000 0.00000 0.00000 2.82731 R18 1.83007 0.00001 0.00005 0.00001 0.00005 1.83012 R19 2.68892 0.00004 -0.00020 0.00001 -0.00019 2.68873 A1 1.86229 -0.00001 -0.00054 -0.00018 -0.00072 1.86157 A2 1.88405 0.00001 0.00067 0.00021 0.00088 1.88493 A3 1.93955 0.00000 -0.00014 -0.00003 -0.00017 1.93939 A4 1.90433 0.00000 -0.00024 -0.00008 -0.00032 1.90401 A5 1.94711 0.00001 0.00026 0.00007 0.00033 1.94744 A6 1.92432 -0.00001 -0.00001 0.00001 0.00000 1.92432 A7 2.16322 -0.00004 -0.00040 -0.00022 -0.00062 2.16260 A8 2.09388 0.00002 0.00031 0.00016 0.00046 2.09434 A9 2.02354 0.00003 0.00011 0.00015 0.00026 2.02380 A10 1.90895 0.00001 0.00001 0.00001 0.00002 1.90897 A11 2.00944 0.00000 -0.00006 0.00002 -0.00004 2.00941 A12 1.91618 0.00000 -0.00011 0.00000 -0.00012 1.91606 A13 1.86213 -0.00002 -0.00006 0.00000 -0.00006 1.86207 A14 1.86201 0.00000 0.00011 0.00003 0.00014 1.86215 A15 1.89898 0.00001 0.00013 -0.00007 0.00007 1.89905 A16 1.91284 -0.00001 -0.00010 -0.00002 -0.00012 1.91273 A17 1.95221 -0.00001 0.00005 -0.00002 0.00004 1.95225 A18 1.96308 0.00001 0.00007 -0.00007 0.00001 1.96308 A19 1.92232 0.00001 0.00012 0.00000 0.00012 1.92244 A20 1.88769 0.00000 0.00004 -0.00002 0.00002 1.88771 A21 1.82317 0.00000 -0.00019 0.00013 -0.00006 1.82311 A22 1.91553 0.00000 0.00006 0.00001 0.00007 1.91560 A23 1.92933 -0.00001 0.00005 -0.00003 0.00002 1.92935 A24 1.93226 0.00001 -0.00004 0.00002 -0.00003 1.93224 A25 1.89799 0.00000 -0.00001 0.00001 0.00000 1.89799 A26 1.89176 0.00000 0.00001 -0.00001 0.00000 1.89176 A27 1.89617 0.00000 -0.00007 0.00001 -0.00006 1.89611 A28 1.93994 0.00002 -0.00019 0.00010 -0.00009 1.93985 A29 1.73765 0.00000 -0.00002 0.00008 0.00006 1.73772 A30 1.90856 -0.00002 0.00017 -0.00009 0.00008 1.90864 A31 1.78379 -0.00001 0.00013 -0.00005 0.00008 1.78386 D1 -1.37801 0.00000 0.01234 0.00319 0.01553 -1.36248 D2 1.68384 0.00002 0.01252 0.00462 0.01714 1.70099 D3 0.69797 0.00000 0.01173 0.00300 0.01473 0.71269 D4 -2.52336 0.00001 0.01191 0.00442 0.01634 -2.50702 D5 2.81683 0.00000 0.01160 0.00295 0.01454 2.83137 D6 -0.40450 0.00001 0.01178 0.00437 0.01615 -0.38835 D7 1.97725 0.00001 -0.00055 0.00213 0.00159 1.97884 D8 -2.21006 0.00000 -0.00066 0.00216 0.00150 -2.20855 D9 -0.06029 0.00000 -0.00062 0.00209 0.00148 -0.05881 D10 -1.08753 0.00000 -0.00073 0.00076 0.00003 -1.08751 D11 1.00834 -0.00002 -0.00085 0.00079 -0.00006 1.00828 D12 -3.12508 -0.00001 -0.00080 0.00072 -0.00008 -3.12516 D13 1.07507 0.00000 -0.00047 -0.00097 -0.00144 1.07363 D14 -2.14007 0.00001 -0.00032 0.00033 0.00000 -2.14006 D15 -0.88211 0.00000 0.00038 -0.00032 0.00006 -0.88205 D16 -3.01930 0.00000 0.00026 -0.00030 -0.00004 -3.01934 D17 1.21839 0.00000 0.00042 -0.00041 0.00001 1.21839 D18 1.23932 0.00000 0.00031 -0.00029 0.00002 1.23935 D19 -0.89786 0.00000 0.00019 -0.00027 -0.00008 -0.89794 D20 -2.94337 0.00000 0.00034 -0.00037 -0.00003 -2.94340 D21 -3.04100 0.00000 0.00047 -0.00028 0.00019 -3.04081 D22 1.10500 0.00000 0.00034 -0.00026 0.00008 1.10508 D23 -0.94051 0.00000 0.00050 -0.00037 0.00013 -0.94037 D24 1.05622 0.00000 -0.00052 0.00004 -0.00048 1.05574 D25 -3.13347 0.00000 -0.00046 0.00003 -0.00043 -3.13390 D26 -1.03140 0.00000 -0.00054 0.00003 -0.00051 -1.03191 D27 -1.07555 0.00001 -0.00052 0.00007 -0.00045 -1.07599 D28 1.01795 0.00000 -0.00046 0.00006 -0.00039 1.01755 D29 3.12001 0.00001 -0.00054 0.00007 -0.00047 3.11954 D30 -3.09899 0.00001 -0.00052 0.00003 -0.00049 -3.09948 D31 -1.00549 0.00000 -0.00046 0.00002 -0.00044 -1.00593 D32 1.09658 0.00001 -0.00055 0.00003 -0.00052 1.09605 D33 -1.33038 0.00001 -0.00016 0.00023 0.00007 -1.33031 D34 0.78457 0.00001 -0.00020 0.00015 -0.00006 0.78451 D35 2.83199 0.00002 -0.00014 0.00020 0.00006 2.83206 D36 1.23213 -0.00001 -0.00009 -0.00092 -0.00102 1.23112 D37 1.84916 0.00000 0.00062 -0.00003 0.00060 1.84975 Item Value Threshold Converged? Maximum Force 0.000089 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.028946 0.001800 NO RMS Displacement 0.005516 0.001200 NO Predicted change in Energy=-2.144407D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.009424 -1.043453 1.079626 2 1 0 -2.376359 -2.076139 1.052555 3 1 0 -1.535377 -0.904971 2.054024 4 1 0 -2.867940 -0.379576 1.004026 5 6 0 -1.057624 -0.783421 -0.033836 6 1 0 -0.160642 1.357437 1.495284 7 6 0 0.368529 -1.225435 -0.030874 8 1 0 0.515855 -1.984605 -0.808832 9 6 0 1.394438 -0.117094 -0.297199 10 1 0 1.110717 0.436611 -1.195323 11 6 0 2.798485 -0.671331 -0.446843 12 1 0 2.833251 -1.363927 -1.286368 13 1 0 3.509085 0.132574 -0.627103 14 1 0 3.099578 -1.207186 0.453930 15 8 0 -1.482915 -0.201698 -1.147755 16 8 0 -2.013799 1.169592 -0.871730 17 1 0 -1.184144 1.625003 -0.666340 18 1 0 0.605515 -1.702906 0.922259 19 8 0 1.490365 0.808936 0.784432 20 8 0 0.367639 1.682550 0.758289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096273 0.000000 3 H 1.092406 1.755513 0.000000 4 H 1.087887 1.767012 1.776024 0.000000 5 C 1.487729 2.142528 2.145270 2.125440 0.000000 6 H 3.058601 4.110335 2.705656 3.253923 2.779579 7 C 2.630777 3.071144 2.841541 3.501604 1.493083 8 H 3.290756 3.440645 3.683627 4.160846 2.125863 9 C 3.786828 4.458543 3.838335 4.464298 2.554596 10 H 4.135367 4.850419 4.399990 4.618768 2.745767 11 C 5.058120 5.567826 5.009120 5.856494 3.879783 12 H 5.399272 5.754810 5.518494 6.222414 4.128527 13 H 5.894905 6.506774 5.806163 6.602222 4.695300 14 H 5.149777 5.576676 4.912682 6.049696 4.207115 15 O 2.438645 3.025415 3.278527 2.565170 1.326684 16 O 2.950488 3.790659 3.618389 2.578360 2.330365 17 H 3.293955 4.251403 3.731557 3.105420 2.493306 18 H 2.701397 3.007964 2.549708 3.717900 2.127346 19 O 3.970769 4.831884 3.701953 4.522788 3.114067 20 O 3.631085 4.663031 3.463476 3.844701 2.956324 6 7 8 9 10 6 H 0.000000 7 C 3.046377 0.000000 8 H 4.115318 1.096933 0.000000 9 C 2.793835 1.533571 2.126329 0.000000 10 H 3.115067 2.160829 2.522999 1.092571 0.000000 11 C 4.079730 2.526806 2.658219 1.516879 2.153211 12 H 4.909869 2.769531 2.446141 2.145515 2.493462 13 H 4.412677 3.473149 3.670817 2.154739 2.483441 14 H 4.276769 2.773805 2.979022 2.158703 3.062298 15 O 3.341402 2.392344 2.699761 3.001627 2.671447 16 O 3.012015 3.481190 4.043768 3.688052 3.225613 17 H 2.406609 3.307508 3.992439 3.133728 2.637895 18 H 3.206409 1.092063 1.756152 2.150413 3.052362 19 O 1.879359 2.462094 3.360362 1.427116 2.049924 20 O 0.963297 3.013164 3.990722 2.325315 2.433337 11 12 13 14 15 11 C 0.000000 12 H 1.088899 0.000000 13 H 1.087983 1.769434 0.000000 14 H 1.090499 1.767522 1.769543 0.000000 15 O 4.363740 4.472056 5.030197 4.957383 0.000000 16 O 5.169875 5.484938 5.624722 5.792502 1.496149 17 H 4.602463 5.045553 4.924966 5.256099 1.912553 18 H 2.783470 3.155273 3.768319 2.585618 3.301534 19 O 2.327747 3.288297 2.554433 2.600683 3.687156 20 O 3.591951 4.420508 3.767017 3.988321 3.256984 16 17 18 19 20 16 O 0.000000 17 H 0.968458 0.000000 18 H 4.281407 4.098964 0.000000 19 O 3.892571 3.150191 2.666704 0.000000 20 O 2.931098 2.107347 3.397762 1.422813 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 6 0 -1.960550 -1.000952 1.169194 2 1 0 -2.306063 -2.040663 1.207108 3 1 0 -1.472907 -0.797917 2.125400 4 1 0 -2.834028 -0.359791 1.071997 5 6 0 -1.033646 -0.785486 0.025620 6 1 0 -0.155900 1.456259 1.414935 7 6 0 0.401342 -1.197923 0.027415 8 1 0 0.551280 -1.996908 -0.709065 9 6 0 1.398967 -0.086125 -0.319698 10 1 0 1.088308 0.409918 -1.242274 11 6 0 2.811608 -0.619684 -0.463508 12 1 0 2.846571 -1.357970 -1.263142 13 1 0 3.501926 0.186788 -0.701776 14 1 0 3.139302 -1.097411 0.460387 15 8 0 -1.490110 -0.276562 -1.111362 16 8 0 -2.044954 1.097256 -0.903432 17 1 0 -1.221679 1.580140 -0.739255 18 1 0 0.664620 -1.615685 1.001459 19 8 0 1.493878 0.901532 0.706063 20 8 0 0.352718 1.749557 0.651242 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2435522 1.1191658 0.9856984 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 508.0663618276 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 508.0540963056 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.46D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-ss-avtz-15-b69.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000371 -0.000052 -0.000191 Ang= 0.05 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7617 S= 0.5058 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) = -497.847738417 A.U. after 12 cycles NFock= 12 Conv=0.23D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7617 S= 0.5058 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7617, after 0.7501 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 6 0.000007637 -0.000013977 0.000018647 2 1 0.000010307 0.000013578 0.000004825 3 1 -0.000001543 0.000001013 0.000001569 4 1 0.000005900 -0.000004856 -0.000000542 5 6 -0.000069521 -0.000007482 -0.000198210 6 1 0.000036712 0.000014409 -0.000031566 7 6 0.000007559 0.000050077 0.000024134 8 1 0.000004979 -0.000001145 0.000005694 9 6 -0.000045946 -0.000001907 0.000023876 10 1 0.000005527 -0.000004577 0.000000377 11 6 0.000027071 -0.000024627 0.000020414 12 1 0.000002688 0.000014080 -0.000007167 13 1 -0.000007488 -0.000001755 0.000000708 14 1 -0.000004304 -0.000005496 -0.000014481 15 8 0.003936506 -0.010100060 -0.001875216 16 8 -0.003884015 0.010091642 0.002019243 17 1 -0.000003950 -0.000002830 -0.000003305 18 1 0.000001431 -0.000001765 -0.000004844 19 8 0.000098312 -0.000047693 -0.000011196 20 8 -0.000127862 0.000033370 0.000027042 ------------------------------------------------------------------- Cartesian Forces: Max 0.010100060 RMS 0.002008790 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.010996580 RMS 0.001179180 Search for a local minimum. Step number 17 out of a maximum of 97 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 6 5 7 8 9 10 11 12 13 14 15 16 17 DE= -5.13D-07 DEPred=-2.14D-07 R= 2.39D+00 Trust test= 2.39D+00 RLast= 3.88D-02 DXMaxT set to 3.74D-01 ITU= 0 0 0 0 0 1 1 1 1 1 0 -1 1 0 -1 -1 0 Eigenvalues --- 0.00022 0.00090 0.00374 0.00576 0.00781 Eigenvalues --- 0.00881 0.01492 0.02766 0.03914 0.04247 Eigenvalues --- 0.05406 0.05661 0.05694 0.05969 0.06089 Eigenvalues --- 0.07205 0.07270 0.08005 0.09676 0.13386 Eigenvalues --- 0.15870 0.15968 0.15994 0.16040 0.16066 Eigenvalues --- 0.16129 0.16963 0.17831 0.19365 0.20402 Eigenvalues --- 0.24355 0.24853 0.27867 0.29102 0.30507 Eigenvalues --- 0.30860 0.32672 0.33210 0.33462 0.33571 Eigenvalues --- 0.33892 0.33973 0.34124 0.34313 0.34348 Eigenvalues --- 0.34494 0.35959 0.38543 0.42233 0.50619 Eigenvalues --- 0.52100 0.55812 0.730541000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-3.90236120D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.75799 -1.34334 -3.35381 3.47745 -0.53829 Iteration 1 RMS(Cart)= 0.00886865 RMS(Int)= 0.00009530 Iteration 2 RMS(Cart)= 0.00009918 RMS(Int)= 0.00000141 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000141 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07166 -0.00002 -0.00008 -0.00007 -0.00015 2.07151 R2 2.06435 0.00000 0.00039 0.00009 0.00048 2.06483 R3 2.05581 -0.00001 -0.00023 -0.00004 -0.00027 2.05554 R4 2.81140 0.00001 0.00005 0.00003 0.00008 2.81148 R5 2.82152 -0.00001 0.00009 -0.00004 0.00005 2.82156 R6 2.50707 -0.00014 -0.00042 -0.00015 -0.00057 2.50650 R7 1.82037 -0.00005 0.00001 -0.00006 -0.00004 1.82032 R8 2.07290 0.00000 -0.00001 -0.00005 -0.00006 2.07284 R9 2.89803 -0.00003 0.00004 -0.00005 -0.00001 2.89802 R10 2.06370 0.00000 0.00001 0.00002 0.00003 2.06373 R11 2.06466 0.00000 0.00003 0.00000 0.00003 2.06469 R12 2.86649 0.00002 -0.00005 0.00002 -0.00002 2.86646 R13 2.69686 -0.00001 0.00005 -0.00002 0.00003 2.69689 R14 2.05772 0.00000 0.00001 0.00000 0.00000 2.05773 R15 2.05599 -0.00001 0.00005 -0.00003 0.00001 2.05600 R16 2.06075 -0.00001 0.00000 -0.00002 -0.00002 2.06073 R17 2.82731 0.01100 0.00000 0.00000 0.00000 2.82731 R18 1.83012 -0.00001 0.00008 -0.00001 0.00007 1.83019 R19 2.68873 0.00010 -0.00005 0.00016 0.00011 2.68884 A1 1.86157 0.00000 -0.00098 -0.00017 -0.00115 1.86041 A2 1.88493 0.00000 0.00116 0.00019 0.00135 1.88628 A3 1.93939 0.00000 -0.00016 -0.00006 -0.00022 1.93917 A4 1.90401 0.00000 -0.00041 -0.00009 -0.00050 1.90350 A5 1.94744 0.00000 0.00040 0.00011 0.00052 1.94795 A6 1.92432 0.00000 -0.00002 0.00003 0.00001 1.92433 A7 2.16260 -0.00005 -0.00102 -0.00025 -0.00128 2.16132 A8 2.09434 0.00003 0.00073 0.00022 0.00095 2.09529 A9 2.02380 0.00002 0.00057 0.00014 0.00071 2.02451 A10 1.90897 0.00001 0.00005 -0.00013 -0.00007 1.90890 A11 2.00941 0.00000 0.00021 0.00007 0.00028 2.00969 A12 1.91606 0.00000 -0.00018 0.00002 -0.00016 1.91591 A13 1.86207 0.00000 -0.00027 0.00006 -0.00021 1.86186 A14 1.86215 0.00000 0.00006 0.00004 0.00010 1.86225 A15 1.89905 0.00000 0.00011 -0.00006 0.00005 1.89910 A16 1.91273 0.00000 -0.00014 0.00005 -0.00009 1.91264 A17 1.95225 -0.00001 0.00000 -0.00010 -0.00010 1.95215 A18 1.96308 0.00001 0.00020 0.00014 0.00034 1.96342 A19 1.92244 0.00000 0.00009 -0.00011 -0.00002 1.92242 A20 1.88771 -0.00001 0.00008 -0.00005 0.00003 1.88774 A21 1.82311 0.00001 -0.00022 0.00007 -0.00015 1.82296 A22 1.91560 0.00000 -0.00001 -0.00003 -0.00004 1.91556 A23 1.92935 -0.00001 0.00000 -0.00004 -0.00004 1.92931 A24 1.93224 0.00001 0.00008 0.00000 0.00008 1.93232 A25 1.89799 0.00000 -0.00011 0.00003 -0.00008 1.89791 A26 1.89176 0.00000 0.00004 0.00000 0.00005 1.89181 A27 1.89611 0.00000 -0.00001 0.00004 0.00003 1.89614 A28 1.93985 0.00004 0.00016 0.00010 0.00026 1.94011 A29 1.73772 0.00000 -0.00001 0.00026 0.00025 1.73797 A30 1.90864 -0.00003 0.00004 -0.00014 -0.00010 1.90854 A31 1.78386 -0.00002 -0.00006 0.00002 -0.00004 1.78382 D1 -1.36248 -0.00001 0.01916 0.00285 0.02201 -1.34047 D2 1.70099 0.00002 0.02360 0.00475 0.02834 1.72933 D3 0.71269 -0.00001 0.01808 0.00267 0.02075 0.73344 D4 -2.50702 0.00001 0.02252 0.00456 0.02708 -2.47994 D5 2.83137 -0.00001 0.01782 0.00264 0.02046 2.85183 D6 -0.38835 0.00001 0.02226 0.00454 0.02679 -0.36155 D7 1.97884 0.00001 0.00318 0.00212 0.00530 1.98414 D8 -2.20855 0.00001 0.00301 0.00215 0.00516 -2.20339 D9 -0.05881 0.00001 0.00318 0.00214 0.00531 -0.05350 D10 -1.08751 -0.00001 -0.00111 0.00029 -0.00082 -1.08832 D11 1.00828 -0.00001 -0.00127 0.00032 -0.00095 1.00733 D12 -3.12516 -0.00001 -0.00111 0.00031 -0.00080 -3.12596 D13 1.07363 0.00002 -0.00229 -0.00106 -0.00336 1.07028 D14 -2.14006 0.00004 0.00173 0.00067 0.00241 -2.13766 D15 -0.88205 0.00000 0.00089 -0.00033 0.00056 -0.88149 D16 -3.01934 0.00000 0.00088 -0.00016 0.00072 -3.01862 D17 1.21839 -0.00001 0.00102 -0.00027 0.00076 1.21915 D18 1.23935 0.00000 0.00090 -0.00041 0.00049 1.23984 D19 -0.89794 0.00001 0.00089 -0.00023 0.00065 -0.89729 D20 -2.94340 0.00000 0.00103 -0.00034 0.00069 -2.94271 D21 -3.04081 0.00000 0.00089 -0.00037 0.00052 -3.04029 D22 1.10508 0.00000 0.00087 -0.00019 0.00068 1.10577 D23 -0.94037 -0.00001 0.00102 -0.00030 0.00072 -0.93965 D24 1.05574 0.00001 0.00166 -0.00037 0.00129 1.05703 D25 -3.13390 0.00000 0.00151 -0.00037 0.00114 -3.13276 D26 -1.03191 0.00000 0.00156 -0.00035 0.00120 -1.03071 D27 -1.07599 0.00001 0.00177 -0.00029 0.00149 -1.07451 D28 1.01755 0.00000 0.00163 -0.00029 0.00134 1.01889 D29 3.11954 0.00001 0.00168 -0.00027 0.00140 3.12095 D30 -3.09948 0.00001 0.00176 -0.00021 0.00155 -3.09794 D31 -1.00593 0.00000 0.00161 -0.00022 0.00140 -1.00454 D32 1.09605 0.00001 0.00166 -0.00020 0.00146 1.09752 D33 -1.33031 0.00002 0.00161 -0.00105 0.00057 -1.32974 D34 0.78451 0.00001 0.00161 -0.00092 0.00069 0.78520 D35 2.83206 0.00001 0.00164 -0.00104 0.00060 2.83266 D36 1.23112 0.00001 -0.00419 0.00072 -0.00348 1.22764 D37 1.84975 0.00001 0.00193 0.00136 0.00329 1.85304 Item Value Threshold Converged? Maximum Force 0.000137 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.048075 0.001800 NO RMS Displacement 0.008870 0.001200 NO Predicted change in Energy=-5.410839D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.008621 -1.041491 1.078805 2 1 0 -2.357619 -2.080596 1.068572 3 1 0 -1.539255 -0.879531 2.052133 4 1 0 -2.877348 -0.392812 0.990974 5 6 0 -1.058829 -0.784328 -0.037091 6 1 0 -0.159713 1.355636 1.499909 7 6 0 0.367385 -1.226223 -0.033418 8 1 0 0.515472 -1.984104 -0.812440 9 6 0 1.393764 -0.117690 -0.297096 10 1 0 1.110659 0.437687 -1.194398 11 6 0 2.797647 -0.672209 -0.447108 12 1 0 2.832812 -1.362200 -1.288763 13 1 0 3.508800 0.131892 -0.624324 14 1 0 3.097693 -1.210973 0.452267 15 8 0 -1.483556 -0.200019 -1.149514 16 8 0 -2.012107 1.171700 -0.871153 17 1 0 -1.182099 1.624870 -0.662096 18 1 0 0.603306 -1.705192 0.919244 19 8 0 1.489821 0.806444 0.786166 20 8 0 0.367020 1.680102 0.761552 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096195 0.000000 3 H 1.092659 1.754899 0.000000 4 H 1.087743 1.767697 1.775794 0.000000 5 C 1.487771 2.142348 2.145863 2.125374 0.000000 6 H 3.056470 4.101772 2.684038 3.271334 2.783923 7 C 2.629937 3.061042 2.846926 3.503176 1.493107 8 H 3.291864 3.435428 3.694288 4.158814 2.125806 9 C 3.784539 4.448699 3.834302 4.469587 2.554842 10 H 4.133440 4.846827 4.392843 4.622745 2.745789 11 C 5.056184 5.554963 5.009781 5.861033 3.879832 12 H 5.398861 5.745754 5.523542 6.224374 4.128618 13 H 5.892317 6.494295 5.802521 6.608130 4.695480 14 H 5.147399 5.558463 4.916372 6.054808 4.206920 15 O 2.439093 3.036521 3.273436 2.561545 1.326384 16 O 2.949671 3.802543 3.602324 2.581445 2.330331 17 H 3.289886 4.255294 3.710339 3.110875 2.491999 18 H 2.699652 2.988361 2.560414 3.720542 2.127265 19 O 3.967317 4.818459 3.690594 4.533467 3.115112 20 O 3.626484 4.654113 3.442558 3.856881 2.957075 6 7 8 9 10 6 H 0.000000 7 C 3.048758 0.000000 8 H 4.117851 1.096900 0.000000 9 C 2.795212 1.533566 2.126141 0.000000 10 H 3.117013 2.160771 2.522937 1.092586 0.000000 11 C 4.080320 2.526707 2.657604 1.516867 2.153194 12 H 4.911062 2.769966 2.446163 2.145476 2.492852 13 H 4.412244 3.473058 3.670536 2.154703 2.483863 14 H 4.277351 2.773212 2.977429 2.158747 3.062335 15 O 3.345455 2.392644 2.700498 3.002060 2.671822 16 O 3.014488 3.480491 4.043661 3.686736 3.224116 17 H 2.406663 3.305279 3.991120 3.131263 2.636188 18 H 3.207498 1.092078 1.756199 2.150458 3.052347 19 O 1.879363 2.462381 3.360366 1.427132 2.049971 20 O 0.963274 3.013089 3.990726 2.325295 2.433585 11 12 13 14 15 11 C 0.000000 12 H 1.088902 0.000000 13 H 1.087989 1.769392 0.000000 14 H 1.090491 1.767546 1.769560 0.000000 15 O 4.364062 4.472257 5.030865 4.957376 0.000000 16 O 5.168515 5.483455 5.623391 5.791254 1.496149 17 H 4.600128 5.043293 4.922900 5.253611 1.912765 18 H 2.783722 3.156523 3.768205 2.585399 3.301560 19 O 2.327614 3.288156 2.553581 2.601290 3.687926 20 O 3.591960 4.420353 3.766747 3.988803 3.257554 16 17 18 19 20 16 O 0.000000 17 H 0.968494 0.000000 18 H 4.280468 4.096049 0.000000 19 O 3.891480 3.147450 2.666821 0.000000 20 O 2.929922 2.104660 3.397192 1.422873 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 6 0 -1.958129 -0.997145 1.172198 2 1 0 -2.284214 -2.042101 1.230339 3 1 0 -1.475541 -0.767370 2.125201 4 1 0 -2.842374 -0.373284 1.062229 5 6 0 -1.033868 -0.787365 0.025379 6 1 0 -0.155557 1.459209 1.415237 7 6 0 0.401606 -1.198186 0.028607 8 1 0 0.552781 -1.998074 -0.706589 9 6 0 1.398489 -0.086112 -0.319735 10 1 0 1.087568 0.408469 -1.243024 11 6 0 2.811448 -0.619002 -0.462775 12 1 0 2.847152 -1.357260 -1.262405 13 1 0 3.501463 0.187807 -0.700806 14 1 0 3.138971 -1.096523 0.461276 15 8 0 -1.490747 -0.279766 -1.111679 16 8 0 -2.044532 1.094752 -0.905556 17 1 0 -1.221216 1.576964 -0.739417 18 1 0 0.664639 -1.614190 1.003486 19 8 0 1.492999 0.903041 0.704643 20 8 0 0.350913 1.749876 0.649145 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2434132 1.1194891 0.9863411 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 508.1088681578 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 508.0965927760 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.47D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-ss-avtz-15-b69.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001071 -0.000071 -0.000287 Ang= 0.13 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7617 S= 0.5058 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) = -497.847739101 A.U. after 12 cycles NFock= 12 Conv=0.33D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7618 S= 0.5059 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7618, after 0.7501 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 6 0.000011488 -0.000020392 0.000017260 2 1 0.000004553 0.000018724 -0.000005337 3 1 -0.000002562 0.000004466 -0.000006121 4 1 -0.000001426 -0.000002704 0.000006067 5 6 -0.000062408 -0.000000893 -0.000160237 6 1 0.000036862 0.000013642 -0.000031514 7 6 0.000017556 0.000053786 0.000014543 8 1 -0.000002188 -0.000007656 0.000012943 9 6 -0.000038741 0.000004077 0.000029386 10 1 0.000011250 0.000000778 0.000005674 11 6 0.000045002 -0.000016364 -0.000002229 12 1 0.000000683 0.000009067 0.000000083 13 1 -0.000007218 -0.000004372 0.000000392 14 1 -0.000004263 -0.000004890 -0.000010133 15 8 0.003988516 -0.010326214 -0.001959047 16 8 -0.003944329 0.010318582 0.002083201 17 1 -0.000016600 -0.000004824 -0.000006552 18 1 0.000009970 -0.000002939 -0.000003113 19 8 0.000064612 -0.000057435 -0.000011189 20 8 -0.000110754 0.000025560 0.000025922 ------------------------------------------------------------------- Cartesian Forces: Max 0.010326214 RMS 0.002052686 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011239954 RMS 0.001205221 Search for a local minimum. Step number 18 out of a maximum of 97 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 6 5 7 8 9 10 11 12 13 14 15 16 17 18 DE= -6.83D-07 DEPred=-5.41D-09 R= 1.26D+02 Trust test= 1.26D+02 RLast= 6.12D-02 DXMaxT set to 3.74D-01 ITU= 0 0 0 0 0 0 1 1 1 1 1 0 -1 1 0 -1 -1 0 Eigenvalues --- 0.00017 0.00087 0.00321 0.00527 0.00783 Eigenvalues --- 0.00894 0.01362 0.02685 0.03914 0.04235 Eigenvalues --- 0.05361 0.05651 0.05694 0.05831 0.06094 Eigenvalues --- 0.07215 0.07267 0.07980 0.09680 0.13619 Eigenvalues --- 0.15889 0.15981 0.16000 0.16033 0.16062 Eigenvalues --- 0.16126 0.17144 0.17867 0.19377 0.20414 Eigenvalues --- 0.24262 0.24826 0.27950 0.28270 0.30605 Eigenvalues --- 0.30886 0.32684 0.33208 0.33480 0.33633 Eigenvalues --- 0.33920 0.33972 0.34122 0.34319 0.34350 Eigenvalues --- 0.34534 0.35817 0.38967 0.41527 0.50469 Eigenvalues --- 0.52219 0.56850 0.649911000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-4.05744518D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.75892 -0.47640 -1.25364 0.88981 0.08131 Iteration 1 RMS(Cart)= 0.00634900 RMS(Int)= 0.00004783 Iteration 2 RMS(Cart)= 0.00004986 RMS(Int)= 0.00000200 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000200 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07151 -0.00002 -0.00012 -0.00004 -0.00017 2.07134 R2 2.06483 -0.00001 0.00032 0.00000 0.00032 2.06514 R3 2.05554 0.00000 -0.00018 0.00000 -0.00017 2.05536 R4 2.81148 0.00000 0.00007 -0.00001 0.00007 2.81155 R5 2.82156 0.00002 0.00006 0.00011 0.00017 2.82173 R6 2.50650 -0.00011 -0.00055 -0.00008 -0.00063 2.50587 R7 1.82032 -0.00005 -0.00006 -0.00005 -0.00011 1.82021 R8 2.07284 0.00000 -0.00005 -0.00001 -0.00006 2.07278 R9 2.89802 -0.00002 -0.00006 -0.00001 -0.00008 2.89794 R10 2.06373 0.00000 0.00002 0.00001 0.00003 2.06376 R11 2.06469 -0.00001 0.00003 -0.00002 0.00001 2.06469 R12 2.86646 0.00004 0.00004 0.00008 0.00012 2.86658 R13 2.69689 -0.00003 -0.00001 -0.00005 -0.00007 2.69682 R14 2.05773 -0.00001 0.00001 -0.00002 -0.00002 2.05771 R15 2.05600 -0.00001 0.00000 -0.00001 -0.00001 2.05600 R16 2.06073 -0.00001 -0.00002 0.00000 -0.00003 2.06070 R17 2.82731 0.01124 0.00000 0.00000 0.00000 2.82731 R18 1.83019 -0.00002 0.00005 -0.00003 0.00002 1.83021 R19 2.68884 0.00008 0.00021 0.00005 0.00026 2.68910 A1 1.86041 0.00001 -0.00076 0.00004 -0.00072 1.85969 A2 1.88628 0.00000 0.00087 0.00003 0.00090 1.88717 A3 1.93917 0.00000 -0.00012 -0.00009 -0.00021 1.93896 A4 1.90350 0.00000 -0.00032 -0.00009 -0.00041 1.90310 A5 1.94795 0.00000 0.00033 0.00002 0.00035 1.94830 A6 1.92433 0.00001 0.00000 0.00009 0.00008 1.92441 A7 2.16132 -0.00004 -0.00096 -0.00012 -0.00110 2.16023 A8 2.09529 0.00001 0.00068 -0.00001 0.00066 2.09595 A9 2.02451 0.00003 0.00062 0.00013 0.00074 2.02525 A10 1.90890 -0.00001 -0.00006 -0.00004 -0.00010 1.90879 A11 2.00969 0.00001 0.00030 0.00013 0.00043 2.01012 A12 1.91591 0.00000 -0.00007 -0.00001 -0.00008 1.91583 A13 1.86186 0.00001 -0.00024 0.00017 -0.00007 1.86179 A14 1.86225 0.00000 0.00002 -0.00013 -0.00011 1.86214 A15 1.89910 -0.00001 0.00002 -0.00013 -0.00011 1.89899 A16 1.91264 0.00001 -0.00007 0.00011 0.00004 1.91268 A17 1.95215 0.00001 -0.00012 0.00010 -0.00002 1.95213 A18 1.96342 -0.00002 0.00029 -0.00014 0.00016 1.96358 A19 1.92242 -0.00001 -0.00005 -0.00007 -0.00013 1.92229 A20 1.88774 0.00000 0.00003 -0.00004 -0.00001 1.88773 A21 1.82296 0.00002 -0.00007 0.00003 -0.00005 1.82291 A22 1.91556 0.00000 -0.00006 -0.00004 -0.00010 1.91546 A23 1.92931 0.00000 -0.00008 0.00005 -0.00003 1.92928 A24 1.93232 0.00000 0.00013 -0.00003 0.00010 1.93242 A25 1.89791 0.00000 -0.00009 0.00002 -0.00007 1.89784 A26 1.89181 0.00000 0.00005 -0.00002 0.00003 1.89184 A27 1.89614 0.00000 0.00006 0.00001 0.00008 1.89621 A28 1.94011 0.00005 0.00033 0.00007 0.00040 1.94051 A29 1.73797 0.00000 0.00024 0.00003 0.00027 1.73824 A30 1.90854 -0.00003 -0.00017 -0.00004 -0.00022 1.90832 A31 1.78382 -0.00002 -0.00011 -0.00005 -0.00016 1.78366 D1 -1.34047 -0.00001 0.01333 0.00139 0.01472 -1.32575 D2 1.72933 0.00001 0.01891 0.00138 0.02029 1.74962 D3 0.73344 0.00000 0.01251 0.00139 0.01390 0.74735 D4 -2.47994 0.00001 0.01809 0.00138 0.01948 -2.46047 D5 2.85183 -0.00001 0.01233 0.00135 0.01368 2.86551 D6 -0.36155 0.00001 0.01791 0.00134 0.01925 -0.34230 D7 1.98414 0.00000 0.00457 -0.00085 0.00372 1.98786 D8 -2.20339 0.00001 0.00443 -0.00058 0.00385 -2.19955 D9 -0.05350 0.00001 0.00462 -0.00066 0.00396 -0.04954 D10 -1.08832 -0.00001 -0.00081 -0.00084 -0.00164 -1.08997 D11 1.00733 0.00000 -0.00096 -0.00057 -0.00152 1.00581 D12 -3.12596 -0.00001 -0.00076 -0.00065 -0.00141 -3.12737 D13 1.07028 0.00001 -0.00273 0.00011 -0.00263 1.06764 D14 -2.13766 0.00002 0.00235 0.00009 0.00245 -2.13521 D15 -0.88149 0.00000 0.00063 0.00043 0.00106 -0.88043 D16 -3.01862 0.00001 0.00082 0.00038 0.00120 -3.01741 D17 1.21915 -0.00001 0.00081 0.00037 0.00117 1.22032 D18 1.23984 0.00001 0.00057 0.00058 0.00115 1.24099 D19 -0.89729 0.00001 0.00077 0.00053 0.00130 -0.89599 D20 -2.94271 0.00000 0.00075 0.00052 0.00127 -2.94144 D21 -3.04029 0.00000 0.00048 0.00045 0.00094 -3.03936 D22 1.10577 0.00000 0.00068 0.00040 0.00108 1.10685 D23 -0.93965 -0.00001 0.00066 0.00039 0.00105 -0.93860 D24 1.05703 0.00001 0.00186 -0.00009 0.00177 1.05880 D25 -3.13276 0.00000 0.00165 -0.00005 0.00160 -3.13116 D26 -1.03071 0.00001 0.00176 -0.00002 0.00174 -1.02896 D27 -1.07451 0.00000 0.00207 -0.00025 0.00182 -1.07268 D28 1.01889 0.00000 0.00186 -0.00021 0.00165 1.02055 D29 3.12095 0.00000 0.00197 -0.00018 0.00179 3.12274 D30 -3.09794 0.00000 0.00210 -0.00018 0.00192 -3.09602 D31 -1.00454 0.00000 0.00189 -0.00015 0.00175 -1.00279 D32 1.09752 0.00000 0.00200 -0.00011 0.00189 1.09940 D33 -1.32974 0.00002 0.00108 0.00006 0.00114 -1.32860 D34 0.78520 0.00001 0.00120 0.00009 0.00129 0.78648 D35 2.83266 0.00001 0.00111 0.00000 0.00111 2.83376 D36 1.22764 0.00001 -0.00349 0.00010 -0.00339 1.22424 D37 1.85304 0.00001 0.00284 0.00077 0.00361 1.85665 Item Value Threshold Converged? Maximum Force 0.000112 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.034422 0.001800 NO RMS Displacement 0.006350 0.001200 NO Predicted change in Energy=-2.118414D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.008179 -1.039980 1.078002 2 1 0 -2.344626 -2.083171 1.079951 3 1 0 -1.542209 -0.861315 2.050225 4 1 0 -2.883906 -0.402163 0.981688 5 6 0 -1.059855 -0.785293 -0.039757 6 1 0 -0.158412 1.354248 1.504397 7 6 0 0.366615 -1.226652 -0.034927 8 1 0 0.515598 -1.984197 -0.814064 9 6 0 1.393264 -0.118067 -0.297088 10 1 0 1.110543 0.438402 -1.193840 11 6 0 2.797092 -0.672777 -0.447562 12 1 0 2.832532 -1.360352 -1.291169 13 1 0 3.508675 0.131528 -0.622078 14 1 0 3.096290 -1.214223 0.450466 15 8 0 -1.484048 -0.199091 -1.150987 16 8 0 -2.010731 1.173064 -0.871238 17 1 0 -1.180578 1.624385 -0.658747 18 1 0 0.601717 -1.706037 0.917746 19 8 0 1.489493 0.804838 0.787160 20 8 0 0.365957 1.677816 0.764042 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096105 0.000000 3 H 1.092826 1.754489 0.000000 4 H 1.087650 1.768125 1.775596 0.000000 5 C 1.487806 2.142164 2.146268 2.125394 0.000000 6 H 3.055451 4.095794 2.668622 3.284284 2.788305 7 C 2.629279 3.054080 2.850429 3.504165 1.493198 8 H 3.292554 3.431905 3.701295 4.157425 2.125788 9 C 3.782937 4.441812 3.831358 4.473272 2.555231 10 H 4.131986 4.844238 4.387518 4.625483 2.745900 11 C 5.054979 5.546149 5.010391 5.864275 3.880078 12 H 5.398898 5.740004 5.527415 6.225887 4.128850 13 H 5.890533 6.485593 5.799860 6.612260 4.695863 14 H 5.145850 5.545709 4.919293 6.058414 4.206880 15 O 2.439303 3.044246 3.269508 2.559129 1.326049 16 O 2.949085 3.810733 3.590705 2.584010 2.330384 17 H 3.286344 4.257234 3.694322 3.114361 2.490837 18 H 2.698309 2.974806 2.567583 3.722061 2.127299 19 O 3.965054 4.809032 3.682746 4.541069 3.116325 20 O 3.622362 4.646727 3.426741 3.864620 2.957353 6 7 8 9 10 6 H 0.000000 7 C 3.050609 0.000000 8 H 4.120044 1.096870 0.000000 9 C 2.796562 1.533524 2.126030 0.000000 10 H 3.119215 2.160766 2.523326 1.092589 0.000000 11 C 4.080929 2.526709 2.656945 1.516931 2.153160 12 H 4.912229 2.770697 2.446424 2.145451 2.492035 13 H 4.411856 3.473030 3.670375 2.154734 2.484375 14 H 4.277955 2.772523 2.975208 2.158864 3.062369 15 O 3.349811 2.392994 2.701611 3.002438 2.672103 16 O 3.017873 3.479917 4.043996 3.685628 3.222755 17 H 2.407693 3.303236 3.990363 3.129153 2.634789 18 H 3.207383 1.092095 1.756120 2.150354 3.052265 19 O 1.879327 2.462444 3.360224 1.427098 2.049936 20 O 0.963215 3.012355 3.990382 2.325199 2.433897 11 12 13 14 15 11 C 0.000000 12 H 1.088893 0.000000 13 H 1.087986 1.769338 0.000000 14 H 1.090476 1.767545 1.769593 0.000000 15 O 4.364326 4.472252 5.031534 4.957281 0.000000 16 O 5.167378 5.481946 5.622341 5.790311 1.496149 17 H 4.598197 5.041197 4.921286 5.251633 1.912971 18 H 2.784128 3.158377 3.768038 2.585175 3.301660 19 O 2.327596 3.288047 2.552723 2.602262 3.688662 20 O 3.592171 4.420221 3.766830 3.989604 3.257704 16 17 18 19 20 16 O 0.000000 17 H 0.968503 0.000000 18 H 4.279553 4.093118 0.000000 19 O 3.890687 3.145089 2.666401 0.000000 20 O 2.928748 2.102131 3.395537 1.423010 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 6 0 -1.956501 -0.994019 1.174387 2 1 0 -2.268996 -2.042105 1.247265 3 1 0 -1.477591 -0.745133 2.124634 4 1 0 -2.848105 -0.382545 1.055538 5 6 0 -1.034159 -0.788937 0.025130 6 1 0 -0.154529 1.461595 1.416534 7 6 0 0.401863 -1.198151 0.030029 8 1 0 0.554262 -1.999326 -0.703468 9 6 0 1.398177 -0.086069 -0.319726 10 1 0 1.087020 0.407245 -1.243616 11 6 0 2.811401 -0.618547 -0.462362 12 1 0 2.847568 -1.356375 -1.262355 13 1 0 3.501266 0.188552 -0.699827 14 1 0 3.138708 -1.096435 0.461560 15 8 0 -1.491201 -0.282369 -1.111930 16 8 0 -2.043990 1.092814 -0.907577 17 1 0 -1.220709 1.574355 -0.739279 18 1 0 0.664653 -1.612099 1.005867 19 8 0 1.492519 0.904408 0.703340 20 8 0 0.349144 1.749724 0.647718 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2434590 1.1196714 0.9868566 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 508.1430472135 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 508.1307645060 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.48D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-ss-avtz-15-b69.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000846 -0.000035 -0.000210 Ang= 0.10 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7617 S= 0.5059 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) = -497.847739338 A.U. after 12 cycles NFock= 12 Conv=0.26D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7618 S= 0.5059 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7618, after 0.7501 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 6 0.000008756 -0.000010814 0.000010807 2 1 -0.000000312 0.000006773 -0.000006276 3 1 -0.000003382 0.000003086 -0.000002694 4 1 -0.000002605 -0.000000790 0.000004542 5 6 -0.000025602 0.000003150 -0.000069159 6 1 0.000013413 0.000007341 -0.000009260 7 6 0.000016326 0.000019437 -0.000000463 8 1 -0.000006255 -0.000006079 0.000006149 9 6 -0.000020015 0.000004283 0.000013830 10 1 0.000007163 0.000002679 -0.000000037 11 6 0.000016235 -0.000002565 -0.000007037 12 1 -0.000001802 0.000001090 0.000000990 13 1 -0.000005586 -0.000001285 0.000000420 14 1 -0.000001175 -0.000002410 -0.000001245 15 8 0.004048148 -0.010529765 -0.002093380 16 8 -0.004026975 0.010525067 0.002144511 17 1 -0.000008895 -0.000004196 -0.000003369 18 1 0.000005762 -0.000001900 0.000000782 19 8 0.000019336 -0.000021362 0.000000720 20 8 -0.000032535 0.000008259 0.000010171 ------------------------------------------------------------------- Cartesian Forces: Max 0.010529765 RMS 0.002094630 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011468492 RMS 0.001229576 Search for a local minimum. Step number 19 out of a maximum of 97 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 6 5 7 8 9 10 11 12 13 14 15 16 17 18 19 DE= -2.37D-07 DEPred=-2.12D-07 R= 1.12D+00 Trust test= 1.12D+00 RLast= 4.36D-02 DXMaxT set to 3.74D-01 ITU= 0 0 0 0 0 0 0 1 1 1 1 1 0 -1 1 0 -1 -1 0 Eigenvalues --- 0.00015 0.00086 0.00278 0.00489 0.00781 Eigenvalues --- 0.00917 0.01296 0.02655 0.03921 0.04228 Eigenvalues --- 0.05167 0.05619 0.05705 0.05820 0.06098 Eigenvalues --- 0.07216 0.07269 0.08044 0.09706 0.13721 Eigenvalues --- 0.15889 0.15989 0.16002 0.16031 0.16065 Eigenvalues --- 0.16120 0.17200 0.17858 0.19366 0.20440 Eigenvalues --- 0.23848 0.24863 0.27179 0.28016 0.30622 Eigenvalues --- 0.30869 0.32682 0.33203 0.33404 0.33628 Eigenvalues --- 0.33905 0.33984 0.34126 0.34317 0.34354 Eigenvalues --- 0.34490 0.35686 0.38756 0.40668 0.49410 Eigenvalues --- 0.51866 0.55767 0.596311000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-4.16372375D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.52984 -0.51968 -0.58302 1.29198 -0.71912 Iteration 1 RMS(Cart)= 0.00211974 RMS(Int)= 0.00000512 Iteration 2 RMS(Cart)= 0.00000529 RMS(Int)= 0.00000023 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000023 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07134 -0.00001 -0.00007 0.00000 -0.00007 2.07127 R2 2.06514 0.00000 0.00009 -0.00001 0.00009 2.06523 R3 2.05536 0.00000 -0.00005 0.00000 -0.00005 2.05531 R4 2.81155 0.00000 0.00002 0.00000 0.00003 2.81157 R5 2.82173 0.00001 0.00007 0.00002 0.00008 2.82182 R6 2.50587 -0.00005 -0.00024 -0.00004 -0.00027 2.50560 R7 1.82021 -0.00002 -0.00006 0.00000 -0.00007 1.82015 R8 2.07278 0.00000 -0.00002 0.00001 -0.00001 2.07278 R9 2.89794 -0.00001 -0.00002 -0.00006 -0.00008 2.89786 R10 2.06376 0.00000 0.00001 0.00001 0.00002 2.06378 R11 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R12 2.86658 0.00001 0.00005 0.00001 0.00006 2.86665 R13 2.69682 0.00000 -0.00003 0.00001 -0.00002 2.69680 R14 2.05771 0.00000 -0.00002 0.00001 -0.00001 2.05770 R15 2.05600 0.00000 -0.00001 -0.00001 -0.00002 2.05598 R16 2.06070 0.00000 -0.00001 0.00001 0.00000 2.06070 R17 2.82731 0.01147 0.00000 0.00000 0.00000 2.82731 R18 1.83021 -0.00001 -0.00001 0.00000 -0.00001 1.83020 R19 2.68910 0.00003 0.00013 0.00002 0.00015 2.68925 A1 1.85969 0.00000 -0.00021 0.00005 -0.00016 1.85953 A2 1.88717 0.00000 0.00027 -0.00001 0.00026 1.88744 A3 1.93896 0.00000 -0.00008 -0.00003 -0.00011 1.93885 A4 1.90310 0.00000 -0.00015 -0.00004 -0.00019 1.90291 A5 1.94830 0.00000 0.00011 0.00003 0.00014 1.94844 A6 1.92441 0.00001 0.00005 0.00000 0.00005 1.92446 A7 2.16023 -0.00001 -0.00037 -0.00004 -0.00041 2.15981 A8 2.09595 0.00000 0.00022 -0.00001 0.00021 2.09617 A9 2.02525 0.00001 0.00025 0.00004 0.00029 2.02554 A10 1.90879 -0.00001 -0.00006 -0.00002 -0.00009 1.90871 A11 2.01012 0.00001 0.00019 0.00000 0.00018 2.01030 A12 1.91583 0.00000 -0.00004 0.00003 0.00000 1.91582 A13 1.86179 0.00001 0.00003 0.00005 0.00008 1.86187 A14 1.86214 0.00000 -0.00007 -0.00004 -0.00012 1.86202 A15 1.89899 -0.00001 -0.00007 -0.00002 -0.00008 1.89891 A16 1.91268 0.00001 0.00006 0.00002 0.00008 1.91276 A17 1.95213 -0.00001 0.00001 -0.00004 -0.00003 1.95210 A18 1.96358 0.00000 0.00006 0.00000 0.00006 1.96364 A19 1.92229 0.00000 -0.00009 -0.00002 -0.00011 1.92218 A20 1.88773 0.00000 -0.00001 0.00002 0.00000 1.88773 A21 1.82291 0.00000 -0.00004 0.00002 -0.00002 1.82289 A22 1.91546 0.00000 -0.00006 0.00001 -0.00005 1.91541 A23 1.92928 0.00000 0.00001 -0.00004 -0.00004 1.92924 A24 1.93242 0.00000 0.00002 0.00001 0.00003 1.93246 A25 1.89784 0.00000 -0.00001 0.00002 0.00000 1.89784 A26 1.89184 0.00000 0.00001 0.00000 0.00000 1.89184 A27 1.89621 0.00000 0.00003 0.00001 0.00005 1.89626 A28 1.94051 0.00002 0.00016 -0.00005 0.00010 1.94062 A29 1.73824 0.00000 0.00009 -0.00003 0.00005 1.73830 A30 1.90832 0.00000 -0.00007 -0.00002 -0.00010 1.90822 A31 1.78366 0.00000 -0.00006 -0.00004 -0.00010 1.78356 D1 -1.32575 0.00000 0.00460 0.00023 0.00483 -1.32093 D2 1.74962 0.00000 0.00650 0.00009 0.00659 1.75621 D3 0.74735 0.00000 0.00436 0.00029 0.00464 0.75199 D4 -2.46047 0.00000 0.00626 0.00015 0.00641 -2.45406 D5 2.86551 0.00000 0.00428 0.00026 0.00454 2.87005 D6 -0.34230 0.00000 0.00618 0.00012 0.00630 -0.33600 D7 1.98786 0.00000 0.00104 -0.00087 0.00017 1.98803 D8 -2.19955 0.00000 0.00116 -0.00083 0.00033 -2.19921 D9 -0.04954 0.00000 0.00118 -0.00082 0.00036 -0.04919 D10 -1.08997 -0.00001 -0.00079 -0.00074 -0.00153 -1.09150 D11 1.00581 0.00000 -0.00067 -0.00069 -0.00137 1.00445 D12 -3.12737 0.00000 -0.00065 -0.00069 -0.00134 -3.12871 D13 1.06764 0.00000 -0.00076 0.00006 -0.00070 1.06694 D14 -2.13521 0.00001 0.00098 -0.00007 0.00091 -2.13430 D15 -0.88043 0.00000 0.00043 0.00048 0.00091 -0.87952 D16 -3.01741 0.00001 0.00049 0.00051 0.00101 -3.01641 D17 1.22032 0.00000 0.00049 0.00052 0.00101 1.22134 D18 1.24099 0.00000 0.00049 0.00049 0.00098 1.24196 D19 -0.89599 0.00000 0.00056 0.00052 0.00108 -0.89492 D20 -2.94144 0.00000 0.00056 0.00052 0.00108 -2.94036 D21 -3.03936 0.00000 0.00039 0.00045 0.00085 -3.03851 D22 1.10685 0.00000 0.00046 0.00049 0.00094 1.10779 D23 -0.93860 0.00000 0.00046 0.00049 0.00095 -0.93765 D24 1.05880 0.00000 0.00056 -0.00005 0.00051 1.05931 D25 -3.13116 0.00000 0.00051 -0.00005 0.00046 -3.13070 D26 -1.02896 0.00000 0.00057 -0.00006 0.00052 -1.02845 D27 -1.07268 0.00000 0.00053 -0.00003 0.00050 -1.07218 D28 1.02055 0.00000 0.00048 -0.00004 0.00045 1.02099 D29 3.12274 0.00000 0.00055 -0.00004 0.00051 3.12324 D30 -3.09602 0.00000 0.00061 -0.00006 0.00056 -3.09546 D31 -1.00279 0.00000 0.00056 -0.00006 0.00050 -1.00228 D32 1.09940 0.00000 0.00063 -0.00007 0.00056 1.09997 D33 -1.32860 0.00000 0.00016 0.00010 0.00025 -1.32834 D34 0.78648 0.00000 0.00027 0.00013 0.00040 0.78688 D35 2.83376 0.00000 0.00014 0.00013 0.00027 2.83404 D36 1.22424 0.00000 -0.00090 -0.00004 -0.00095 1.22330 D37 1.85665 0.00001 0.00151 0.00066 0.00217 1.85882 Item Value Threshold Converged? Maximum Force 0.000047 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.010028 0.001800 NO RMS Displacement 0.002120 0.001200 NO Predicted change in Energy=-3.454339D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.008430 -1.039979 1.077353 2 1 0 -2.340573 -2.084499 1.082828 3 1 0 -1.544049 -0.856009 2.049399 4 1 0 -2.886516 -0.405906 0.978151 5 6 0 -1.060209 -0.785628 -0.040589 6 1 0 -0.156960 1.354953 1.506471 7 6 0 0.366411 -1.226641 -0.034918 8 1 0 0.515804 -1.984615 -0.813552 9 6 0 1.393083 -0.118136 -0.297085 10 1 0 1.110327 0.438543 -1.193695 11 6 0 2.796830 -0.673015 -0.448016 12 1 0 2.832044 -1.360011 -1.292099 13 1 0 3.508510 0.131292 -0.622071 14 1 0 3.096007 -1.215138 0.449608 15 8 0 -1.483903 -0.198606 -1.151405 16 8 0 -2.010122 1.173599 -0.871030 17 1 0 -1.179981 1.624308 -0.657218 18 1 0 0.601196 -1.705565 0.918081 19 8 0 1.489739 0.804562 0.787286 20 8 0 0.366026 1.677456 0.764720 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096071 0.000000 3 H 1.092872 1.754394 0.000000 4 H 1.087623 1.768244 1.775495 0.000000 5 C 1.487821 2.142070 2.146416 2.125422 0.000000 6 H 3.057415 4.096032 2.665922 3.290931 2.791298 7 C 2.629042 3.051728 2.851597 3.504490 1.493241 8 H 3.292358 3.430034 3.703139 4.156718 2.125761 9 C 3.782746 4.439700 3.831082 4.474819 2.555382 10 H 4.131626 4.843244 4.386256 4.626529 2.745811 11 C 5.054893 5.543346 5.011367 5.865639 3.880133 12 H 5.398788 5.737694 5.528998 6.226258 4.128659 13 H 5.890378 6.482915 5.799989 6.614050 4.695962 14 H 5.145874 5.541945 4.921222 6.060098 4.207006 15 O 2.439344 3.046683 3.268171 2.558379 1.325905 16 O 2.948920 3.813393 3.586842 2.585029 2.330352 17 H 3.285345 4.257932 3.689213 3.115841 2.490456 18 H 2.697874 2.970647 2.569768 3.722480 2.127345 19 O 3.965307 4.806799 3.681616 4.544587 3.117101 20 O 3.622187 4.645340 3.423044 3.868460 2.957948 6 7 8 9 10 6 H 0.000000 7 C 3.051955 0.000000 8 H 4.121630 1.096865 0.000000 9 C 2.797399 1.533482 2.126052 0.000000 10 H 3.120373 2.160790 2.523818 1.092589 0.000000 11 C 4.081367 2.526675 2.656499 1.516963 2.153112 12 H 4.912960 2.770855 2.446242 2.145440 2.491744 13 H 4.411770 3.472970 3.670152 2.154731 2.484440 14 H 4.278332 2.772290 2.974073 2.158915 3.062357 15 O 3.352406 2.393128 2.702370 3.002230 2.671662 16 O 3.019869 3.479676 4.044493 3.685077 3.222053 17 H 2.408459 3.302498 3.990545 3.128332 2.634266 18 H 3.207456 1.092108 1.756051 2.150266 3.052214 19 O 1.879302 2.462452 3.360169 1.427086 2.049929 20 O 0.963181 3.012175 3.990506 2.325173 2.433985 11 12 13 14 15 11 C 0.000000 12 H 1.088889 0.000000 13 H 1.087977 1.769330 0.000000 14 H 1.090474 1.767543 1.769613 0.000000 15 O 4.364000 4.471695 5.031224 4.957031 0.000000 16 O 5.166790 5.481154 5.621716 5.789879 1.496149 17 H 4.597443 5.040394 4.920598 5.250865 1.913009 18 H 2.784455 3.159270 3.768101 2.585356 3.301717 19 O 2.327593 3.288008 2.552453 2.602559 3.688823 20 O 3.592249 4.420176 3.766832 3.989886 3.257818 16 17 18 19 20 16 O 0.000000 17 H 0.968498 0.000000 18 H 4.278959 4.091725 0.000000 19 O 3.890402 3.144197 2.665962 0.000000 20 O 2.928418 2.101159 3.394651 1.423089 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 6 0 -1.956699 -0.993393 1.174512 2 1 0 -2.264753 -2.042456 1.251583 3 1 0 -1.479483 -0.738634 2.124107 4 1 0 -2.850658 -0.386000 1.052700 5 6 0 -1.034500 -0.789349 0.024935 6 1 0 -0.153091 1.463363 1.417684 7 6 0 0.401696 -1.198097 0.030864 8 1 0 0.554534 -2.000118 -0.701609 9 6 0 1.397975 -0.086275 -0.319630 10 1 0 1.086731 0.406657 -1.243696 11 6 0 2.811133 -0.618981 -0.462416 12 1 0 2.847058 -1.356773 -1.262450 13 1 0 3.501062 0.188029 -0.699958 14 1 0 3.138476 -1.096970 0.461437 15 8 0 -1.491114 -0.282666 -1.112079 16 8 0 -2.043481 1.092722 -0.907968 17 1 0 -1.220189 1.573876 -0.738647 18 1 0 0.664213 -1.610941 1.007257 19 8 0 1.492741 0.904667 0.702930 20 8 0 0.349164 1.749845 0.647368 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2432563 1.1197524 0.9869184 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 508.1450920895 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 508.1328088585 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.48D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-ss-avtz-15-b69.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000207 0.000011 0.000030 Ang= 0.02 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7618 S= 0.5059 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) = -497.847739351 A.U. after 10 cycles NFock= 10 Conv=0.85D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7618 S= 0.5059 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7618, after 0.7501 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 6 0.000002049 -0.000002304 0.000003529 2 1 -0.000001547 -0.000001113 -0.000001760 3 1 0.000000330 -0.000000014 -0.000001715 4 1 -0.000000747 -0.000000063 0.000000138 5 6 -0.000006357 0.000006027 -0.000012389 6 1 -0.000000360 -0.000000632 0.000003928 7 6 0.000004890 -0.000000162 0.000001428 8 1 -0.000001087 -0.000000048 0.000000001 9 6 -0.000001504 0.000000538 -0.000001845 10 1 0.000001086 0.000001898 -0.000000064 11 6 0.000000997 0.000002509 -0.000002222 12 1 -0.000001268 0.000000106 0.000000305 13 1 0.000000659 0.000000733 0.000000348 14 1 0.000000476 -0.000000540 0.000000579 15 8 0.004068235 -0.010603882 -0.002155080 16 8 -0.004066789 0.010603386 0.002164411 17 1 0.000000043 -0.000000522 0.000001655 18 1 0.000000164 -0.000001026 -0.000000140 19 8 -0.000005169 -0.000001456 0.000000476 20 8 0.000005900 -0.000003434 -0.000001584 ------------------------------------------------------------------- Cartesian Forces: Max 0.010603882 RMS 0.002110659 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.011559328 RMS 0.001239291 Search for a local minimum. Step number 20 out of a maximum of 97 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 6 5 7 8 9 10 11 12 13 14 15 16 17 18 19 20 DE= -1.25D-08 DEPred=-3.45D-08 R= 3.63D-01 Trust test= 3.63D-01 RLast= 1.47D-02 DXMaxT set to 3.74D-01 ITU= 0 0 0 0 0 0 0 0 1 1 1 1 1 0 -1 1 0 -1 -1 0 Eigenvalues --- 0.00012 0.00084 0.00285 0.00448 0.00767 Eigenvalues --- 0.00930 0.01281 0.02661 0.03930 0.04253 Eigenvalues --- 0.05129 0.05619 0.05710 0.05840 0.06107 Eigenvalues --- 0.07199 0.07267 0.08048 0.09708 0.13721 Eigenvalues --- 0.15893 0.15941 0.15998 0.16031 0.16049 Eigenvalues --- 0.16102 0.17045 0.17964 0.19392 0.20449 Eigenvalues --- 0.23219 0.24881 0.26411 0.27983 0.30582 Eigenvalues --- 0.30765 0.32673 0.33203 0.33390 0.33631 Eigenvalues --- 0.33873 0.33993 0.34129 0.34317 0.34355 Eigenvalues --- 0.34460 0.35646 0.38072 0.40465 0.48314 Eigenvalues --- 0.51708 0.55583 0.591511000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-4.22067794D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.12072 -0.10320 -0.06604 0.07140 -0.02289 Iteration 1 RMS(Cart)= 0.00016406 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000011 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07127 0.00000 0.00000 0.00000 0.00000 2.07127 R2 2.06523 0.00000 0.00000 0.00000 0.00000 2.06523 R3 2.05531 0.00000 0.00000 0.00000 0.00000 2.05531 R4 2.81157 0.00000 0.00000 0.00000 0.00001 2.81158 R5 2.82182 0.00001 0.00001 0.00001 0.00002 2.82184 R6 2.50560 -0.00001 -0.00002 -0.00002 -0.00004 2.50556 R7 1.82015 0.00000 -0.00001 0.00000 0.00000 1.82015 R8 2.07278 0.00000 0.00000 0.00000 0.00000 2.07277 R9 2.89786 0.00000 -0.00001 0.00001 0.00000 2.89786 R10 2.06378 0.00000 0.00000 0.00000 0.00000 2.06379 R11 2.06469 0.00000 0.00000 0.00000 0.00000 2.06470 R12 2.86665 0.00000 0.00001 0.00000 0.00001 2.86665 R13 2.69680 0.00000 0.00000 -0.00001 -0.00001 2.69679 R14 2.05770 0.00000 0.00000 0.00000 0.00000 2.05770 R15 2.05598 0.00000 0.00000 0.00000 0.00000 2.05598 R16 2.06070 0.00000 0.00000 0.00000 0.00000 2.06070 R17 2.82731 0.01156 0.00000 0.00000 0.00000 2.82731 R18 1.83020 0.00000 0.00000 0.00000 0.00000 1.83020 R19 2.68925 -0.00001 0.00001 -0.00001 0.00000 2.68925 A1 1.85953 0.00000 0.00001 0.00000 0.00001 1.85954 A2 1.88744 0.00000 0.00000 0.00000 0.00001 1.88744 A3 1.93885 0.00000 -0.00001 0.00001 0.00000 1.93884 A4 1.90291 0.00000 -0.00001 0.00000 -0.00001 1.90290 A5 1.94844 0.00000 0.00001 -0.00001 0.00000 1.94844 A6 1.92446 0.00000 0.00001 -0.00001 0.00000 1.92446 A7 2.15981 0.00000 -0.00002 -0.00001 -0.00003 2.15978 A8 2.09617 0.00000 0.00000 0.00002 0.00002 2.09619 A9 2.02554 0.00000 0.00002 0.00000 0.00002 2.02556 A10 1.90871 0.00000 -0.00001 0.00000 -0.00001 1.90870 A11 2.01030 0.00000 0.00002 -0.00001 0.00001 2.01031 A12 1.91582 0.00000 0.00000 0.00000 0.00000 1.91582 A13 1.86187 0.00000 0.00002 0.00000 0.00002 1.86189 A14 1.86202 0.00000 -0.00002 0.00000 -0.00001 1.86201 A15 1.89891 0.00000 -0.00001 0.00001 -0.00001 1.89890 A16 1.91276 0.00000 0.00001 0.00001 0.00002 1.91278 A17 1.95210 0.00000 0.00000 0.00001 0.00002 1.95212 A18 1.96364 0.00000 -0.00001 -0.00001 -0.00001 1.96363 A19 1.92218 0.00000 -0.00001 0.00000 -0.00001 1.92217 A20 1.88773 0.00000 0.00000 0.00000 0.00000 1.88774 A21 1.82289 0.00000 0.00000 -0.00002 -0.00002 1.82286 A22 1.91541 0.00000 0.00000 -0.00001 -0.00001 1.91539 A23 1.92924 0.00000 0.00000 0.00001 0.00001 1.92925 A24 1.93246 0.00000 0.00000 0.00000 0.00000 1.93245 A25 1.89784 0.00000 0.00000 0.00001 0.00001 1.89785 A26 1.89184 0.00000 0.00000 0.00000 0.00000 1.89184 A27 1.89626 0.00000 0.00000 0.00000 0.00000 1.89626 A28 1.94062 0.00001 0.00001 0.00003 0.00003 1.94065 A29 1.73830 0.00000 0.00000 0.00000 0.00000 1.73830 A30 1.90822 0.00000 -0.00001 0.00000 -0.00001 1.90821 A31 1.78356 0.00000 -0.00001 -0.00001 -0.00002 1.78354 D1 -1.32093 0.00000 0.00013 0.00007 0.00020 -1.32072 D2 1.75621 0.00000 0.00017 0.00015 0.00032 1.75653 D3 0.75199 0.00000 0.00013 0.00008 0.00021 0.75220 D4 -2.45406 0.00000 0.00018 0.00015 0.00033 -2.45373 D5 2.87005 0.00000 0.00013 0.00007 0.00020 2.87024 D6 -0.33600 0.00000 0.00017 0.00014 0.00031 -0.33569 D7 1.98803 0.00000 -0.00014 0.00012 -0.00001 1.98801 D8 -2.19921 0.00000 -0.00011 0.00012 0.00001 -2.19920 D9 -0.04919 0.00000 -0.00011 0.00012 0.00001 -0.04918 D10 -1.09150 0.00000 -0.00017 0.00005 -0.00013 -1.09162 D11 1.00445 0.00000 -0.00015 0.00004 -0.00010 1.00434 D12 -3.12871 0.00000 -0.00015 0.00005 -0.00010 -3.12882 D13 1.06694 0.00000 0.00000 -0.00002 -0.00002 1.06692 D14 -2.13430 0.00000 0.00004 0.00005 0.00008 -2.13422 D15 -0.87952 0.00000 0.00010 0.00001 0.00011 -0.87942 D16 -3.01641 0.00000 0.00011 -0.00001 0.00009 -3.01631 D17 1.22134 0.00000 0.00011 0.00001 0.00012 1.22145 D18 1.24196 0.00000 0.00011 0.00000 0.00011 1.24208 D19 -0.89492 0.00000 0.00012 -0.00002 0.00010 -0.89482 D20 -2.94036 0.00000 0.00012 0.00001 0.00012 -2.94024 D21 -3.03851 0.00000 0.00010 0.00001 0.00011 -3.03841 D22 1.10779 0.00000 0.00010 -0.00001 0.00009 1.10788 D23 -0.93765 0.00000 0.00010 0.00001 0.00012 -0.93754 D24 1.05931 0.00000 0.00002 -0.00005 -0.00003 1.05928 D25 -3.13070 0.00000 0.00002 -0.00004 -0.00002 -3.13072 D26 -1.02845 0.00000 0.00002 -0.00004 -0.00002 -1.02847 D27 -1.07218 0.00000 0.00001 -0.00008 -0.00007 -1.07225 D28 1.02099 0.00000 0.00001 -0.00007 -0.00006 1.02094 D29 3.12324 0.00000 0.00001 -0.00007 -0.00005 3.12319 D30 -3.09546 0.00000 0.00001 -0.00007 -0.00005 -3.09551 D31 -1.00228 0.00000 0.00001 -0.00006 -0.00004 -1.00233 D32 1.09997 0.00000 0.00002 -0.00006 -0.00004 1.09992 D33 -1.32834 0.00000 0.00002 -0.00001 0.00001 -1.32833 D34 0.78688 0.00000 0.00004 0.00000 0.00004 0.78692 D35 2.83404 0.00000 0.00002 -0.00001 0.00002 2.83405 D36 1.22330 0.00000 -0.00003 -0.00028 -0.00031 1.22299 D37 1.85882 0.00000 0.00018 0.00036 0.00054 1.85936 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000712 0.001800 YES RMS Displacement 0.000164 0.001200 YES Predicted change in Energy=-1.364910D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0961 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0929 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0876 -DE/DX = 0.0 ! ! R4 R(1,5) 1.4878 -DE/DX = 0.0 ! ! R5 R(5,7) 1.4932 -DE/DX = 0.0 ! ! R6 R(5,15) 1.3259 -DE/DX = 0.0 ! ! R7 R(6,20) 0.9632 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0969 -DE/DX = 0.0 ! ! R9 R(7,9) 1.5335 -DE/DX = 0.0 ! ! R10 R(7,18) 1.0921 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0926 -DE/DX = 0.0 ! ! R12 R(9,11) 1.517 -DE/DX = 0.0 ! ! R13 R(9,19) 1.4271 -DE/DX = 0.0 ! ! R14 R(11,12) 1.0889 -DE/DX = 0.0 ! ! R15 R(11,13) 1.088 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0905 -DE/DX = 0.0 ! ! R17 R(15,16) 1.4961 -DE/DX = 0.0116 ! ! R18 R(16,17) 0.9685 -DE/DX = 0.0 ! ! R19 R(19,20) 1.4231 -DE/DX = 0.0 ! ! A1 A(2,1,3) 106.5433 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.1422 -DE/DX = 0.0 ! ! A3 A(2,1,5) 111.0877 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.0287 -DE/DX = 0.0 ! ! A5 A(3,1,5) 111.6376 -DE/DX = 0.0 ! ! A6 A(4,1,5) 110.2635 -DE/DX = 0.0 ! ! A7 A(1,5,7) 123.7483 -DE/DX = 0.0 ! ! A8 A(1,5,15) 120.1016 -DE/DX = 0.0 ! ! A9 A(7,5,15) 116.0549 -DE/DX = 0.0 ! ! A10 A(5,7,8) 109.3609 -DE/DX = 0.0 ! ! A11 A(5,7,9) 115.1819 -DE/DX = 0.0 ! ! A12 A(5,7,18) 109.7685 -DE/DX = 0.0 ! ! A13 A(8,7,9) 106.6772 -DE/DX = 0.0 ! ! A14 A(8,7,18) 106.6861 -DE/DX = 0.0 ! ! A15 A(9,7,18) 108.7993 -DE/DX = 0.0 ! ! A16 A(7,9,10) 109.593 -DE/DX = 0.0 ! ! A17 A(7,9,11) 111.8473 -DE/DX = 0.0 ! ! A18 A(7,9,19) 112.5083 -DE/DX = 0.0 ! ! A19 A(10,9,11) 110.1329 -DE/DX = 0.0 ! ! A20 A(10,9,19) 108.1591 -DE/DX = 0.0 ! ! A21 A(11,9,19) 104.4436 -DE/DX = 0.0 ! ! A22 A(9,11,12) 109.7447 -DE/DX = 0.0 ! ! A23 A(9,11,13) 110.5373 -DE/DX = 0.0 ! ! A24 A(9,11,14) 110.7215 -DE/DX = 0.0 ! ! A25 A(12,11,13) 108.7384 -DE/DX = 0.0 ! ! A26 A(12,11,14) 108.3946 -DE/DX = 0.0 ! ! A27 A(13,11,14) 108.6477 -DE/DX = 0.0 ! ! A28 A(5,15,16) 111.1893 -DE/DX = 0.0 ! ! A29 A(15,16,17) 99.597 -DE/DX = 0.0 ! ! A30 A(9,19,20) 109.333 -DE/DX = 0.0 ! ! A31 A(6,20,19) 102.1904 -DE/DX = 0.0 ! ! D1 D(2,1,5,7) -75.6834 -DE/DX = 0.0 ! ! D2 D(2,1,5,15) 100.6236 -DE/DX = 0.0 ! ! D3 D(3,1,5,7) 43.0858 -DE/DX = 0.0 ! ! D4 D(3,1,5,15) -140.6072 -DE/DX = 0.0 ! ! D5 D(4,1,5,7) 164.4416 -DE/DX = 0.0 ! ! D6 D(4,1,5,15) -19.2514 -DE/DX = 0.0 ! ! D7 D(1,5,7,8) 113.9055 -DE/DX = 0.0 ! ! D8 D(1,5,7,9) -126.0056 -DE/DX = 0.0 ! ! D9 D(1,5,7,18) -2.8182 -DE/DX = 0.0 ! ! D10 D(15,5,7,8) -62.5383 -DE/DX = 0.0 ! ! D11 D(15,5,7,9) 57.5506 -DE/DX = 0.0 ! ! D12 D(15,5,7,18) -179.262 -DE/DX = 0.0 ! ! D13 D(1,5,15,16) 61.1313 -DE/DX = 0.0 ! ! D14 D(7,5,15,16) -122.2864 -DE/DX = 0.0 ! ! D15 D(5,7,9,10) -50.393 -DE/DX = 0.0 ! ! D16 D(5,7,9,11) -172.8274 -DE/DX = 0.0 ! ! D17 D(5,7,9,19) 69.9774 -DE/DX = 0.0 ! ! D18 D(8,7,9,10) 71.1593 -DE/DX = 0.0 ! ! D19 D(8,7,9,11) -51.2751 -DE/DX = 0.0 ! ! D20 D(8,7,9,19) -168.4704 -DE/DX = 0.0 ! ! D21 D(18,7,9,10) -174.0939 -DE/DX = 0.0 ! ! D22 D(18,7,9,11) 63.4717 -DE/DX = 0.0 ! ! D23 D(18,7,9,19) -53.7235 -DE/DX = 0.0 ! ! D24 D(7,9,11,12) 60.6941 -DE/DX = 0.0 ! ! D25 D(7,9,11,13) -179.3757 -DE/DX = 0.0 ! ! D26 D(7,9,11,14) -58.9258 -DE/DX = 0.0 ! ! D27 D(10,9,11,12) -61.4315 -DE/DX = 0.0 ! ! D28 D(10,9,11,13) 58.4987 -DE/DX = 0.0 ! ! D29 D(10,9,11,14) 178.9486 -DE/DX = 0.0 ! ! D30 D(19,9,11,12) -177.3567 -DE/DX = 0.0 ! ! D31 D(19,9,11,13) -57.4265 -DE/DX = 0.0 ! ! D32 D(19,9,11,14) 63.0234 -DE/DX = 0.0 ! ! D33 D(7,9,19,20) -76.1083 -DE/DX = 0.0 ! ! D34 D(10,9,19,20) 45.0851 -DE/DX = 0.0 ! ! D35 D(11,9,19,20) 162.3783 -DE/DX = 0.0 ! ! D36 D(5,15,16,17) 70.0898 -DE/DX = 0.0 ! ! D37 D(9,19,20,6) 106.5024 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.008430 -1.039979 1.077353 2 1 0 -2.340573 -2.084499 1.082828 3 1 0 -1.544049 -0.856009 2.049399 4 1 0 -2.886516 -0.405906 0.978151 5 6 0 -1.060209 -0.785628 -0.040589 6 1 0 -0.156960 1.354953 1.506471 7 6 0 0.366411 -1.226641 -0.034918 8 1 0 0.515804 -1.984615 -0.813552 9 6 0 1.393083 -0.118136 -0.297085 10 1 0 1.110327 0.438543 -1.193695 11 6 0 2.796830 -0.673015 -0.448016 12 1 0 2.832044 -1.360011 -1.292099 13 1 0 3.508510 0.131292 -0.622071 14 1 0 3.096007 -1.215138 0.449608 15 8 0 -1.483903 -0.198606 -1.151405 16 8 0 -2.010122 1.173599 -0.871030 17 1 0 -1.179981 1.624308 -0.657218 18 1 0 0.601196 -1.705565 0.918081 19 8 0 1.489739 0.804562 0.787286 20 8 0 0.366026 1.677456 0.764720 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096071 0.000000 3 H 1.092872 1.754394 0.000000 4 H 1.087623 1.768244 1.775495 0.000000 5 C 1.487821 2.142070 2.146416 2.125422 0.000000 6 H 3.057415 4.096032 2.665922 3.290931 2.791298 7 C 2.629042 3.051728 2.851597 3.504490 1.493241 8 H 3.292358 3.430034 3.703139 4.156718 2.125761 9 C 3.782746 4.439700 3.831082 4.474819 2.555382 10 H 4.131626 4.843244 4.386256 4.626529 2.745811 11 C 5.054893 5.543346 5.011367 5.865639 3.880133 12 H 5.398788 5.737694 5.528998 6.226258 4.128659 13 H 5.890378 6.482915 5.799989 6.614050 4.695962 14 H 5.145874 5.541945 4.921222 6.060098 4.207006 15 O 2.439344 3.046683 3.268171 2.558379 1.325905 16 O 2.948920 3.813393 3.586842 2.585029 2.330352 17 H 3.285345 4.257932 3.689213 3.115841 2.490456 18 H 2.697874 2.970647 2.569768 3.722480 2.127345 19 O 3.965307 4.806799 3.681616 4.544587 3.117101 20 O 3.622187 4.645340 3.423044 3.868460 2.957948 6 7 8 9 10 6 H 0.000000 7 C 3.051955 0.000000 8 H 4.121630 1.096865 0.000000 9 C 2.797399 1.533482 2.126052 0.000000 10 H 3.120373 2.160790 2.523818 1.092589 0.000000 11 C 4.081367 2.526675 2.656499 1.516963 2.153112 12 H 4.912960 2.770855 2.446242 2.145440 2.491744 13 H 4.411770 3.472970 3.670152 2.154731 2.484440 14 H 4.278332 2.772290 2.974073 2.158915 3.062357 15 O 3.352406 2.393128 2.702370 3.002230 2.671662 16 O 3.019869 3.479676 4.044493 3.685077 3.222053 17 H 2.408459 3.302498 3.990545 3.128332 2.634266 18 H 3.207456 1.092108 1.756051 2.150266 3.052214 19 O 1.879302 2.462452 3.360169 1.427086 2.049929 20 O 0.963181 3.012175 3.990506 2.325173 2.433985 11 12 13 14 15 11 C 0.000000 12 H 1.088889 0.000000 13 H 1.087977 1.769330 0.000000 14 H 1.090474 1.767543 1.769613 0.000000 15 O 4.364000 4.471695 5.031224 4.957031 0.000000 16 O 5.166790 5.481154 5.621716 5.789879 1.496149 17 H 4.597443 5.040394 4.920598 5.250865 1.913009 18 H 2.784455 3.159270 3.768101 2.585356 3.301717 19 O 2.327593 3.288008 2.552453 2.602559 3.688823 20 O 3.592249 4.420176 3.766832 3.989886 3.257818 16 17 18 19 20 16 O 0.000000 17 H 0.968498 0.000000 18 H 4.278959 4.091725 0.000000 19 O 3.890402 3.144197 2.665962 0.000000 20 O 2.928418 2.101159 3.394651 1.423089 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 6 0 -1.956699 -0.993393 1.174512 2 1 0 -2.264753 -2.042456 1.251583 3 1 0 -1.479483 -0.738634 2.124107 4 1 0 -2.850658 -0.386000 1.052700 5 6 0 -1.034500 -0.789349 0.024935 6 1 0 -0.153091 1.463363 1.417684 7 6 0 0.401696 -1.198097 0.030864 8 1 0 0.554534 -2.000118 -0.701609 9 6 0 1.397975 -0.086275 -0.319630 10 1 0 1.086731 0.406657 -1.243696 11 6 0 2.811133 -0.618981 -0.462416 12 1 0 2.847058 -1.356773 -1.262450 13 1 0 3.501062 0.188029 -0.699958 14 1 0 3.138476 -1.096970 0.461437 15 8 0 -1.491114 -0.282666 -1.112079 16 8 0 -2.043481 1.092722 -0.907968 17 1 0 -1.220189 1.573876 -0.738647 18 1 0 0.664213 -1.610941 1.007257 19 8 0 1.492741 0.904667 0.702930 20 8 0 0.349164 1.749845 0.647368 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2432563 1.1197524 0.9869184 ********************************************************************** 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 -- -19.32873 -19.32593 -19.31992 -19.29208 -10.35642 Alpha occ. eigenvalues -- -10.35226 -10.30338 -10.29195 -10.29054 -1.25238 Alpha occ. eigenvalues -- -1.22222 -1.04638 -1.03377 -0.89883 -0.85655 Alpha occ. eigenvalues -- -0.81094 -0.71060 -0.68416 -0.65523 -0.60189 Alpha occ. eigenvalues -- -0.58731 -0.58132 -0.57123 -0.54355 -0.52339 Alpha occ. eigenvalues -- -0.51296 -0.50379 -0.49299 -0.48329 -0.47910 Alpha occ. eigenvalues -- -0.45253 -0.45058 -0.41031 -0.39910 -0.37490 Alpha occ. eigenvalues -- -0.37008 -0.26108 Alpha virt. eigenvalues -- 0.02616 0.03143 0.03748 0.04205 0.05046 Alpha virt. eigenvalues -- 0.05397 0.05534 0.06188 0.06617 0.07666 Alpha virt. eigenvalues -- 0.07860 0.08613 0.08996 0.09304 0.10727 Alpha virt. eigenvalues -- 0.10935 0.11335 0.11941 0.12418 0.12784 Alpha virt. eigenvalues -- 0.13114 0.13572 0.13930 0.14255 0.14763 Alpha virt. eigenvalues -- 0.14936 0.15037 0.15606 0.17383 0.17538 Alpha virt. eigenvalues -- 0.18113 0.18831 0.19309 0.20263 0.20795 Alpha virt. eigenvalues -- 0.21184 0.21696 0.21918 0.22208 0.23210 Alpha virt. eigenvalues -- 0.23365 0.23632 0.24425 0.24908 0.25198 Alpha virt. eigenvalues -- 0.25909 0.26202 0.26884 0.27390 0.27867 Alpha virt. eigenvalues -- 0.28134 0.28756 0.28957 0.29742 0.30173 Alpha virt. eigenvalues -- 0.30882 0.31528 0.32104 0.33087 0.33351 Alpha virt. eigenvalues -- 0.33554 0.33929 0.34341 0.35136 0.35308 Alpha virt. eigenvalues -- 0.35494 0.35962 0.37235 0.37759 0.38171 Alpha virt. eigenvalues -- 0.38438 0.39431 0.39626 0.40047 0.40770 Alpha virt. eigenvalues -- 0.41196 0.41462 0.41568 0.42046 0.42332 Alpha virt. eigenvalues -- 0.42536 0.43024 0.43372 0.43924 0.44530 Alpha virt. eigenvalues -- 0.45163 0.45450 0.45985 0.46466 0.47408 Alpha virt. eigenvalues -- 0.47780 0.48064 0.48700 0.49460 0.49707 Alpha virt. eigenvalues -- 0.50175 0.50821 0.51469 0.51869 0.52254 Alpha virt. eigenvalues -- 0.52577 0.53672 0.54161 0.54615 0.54998 Alpha virt. eigenvalues -- 0.55179 0.55433 0.56345 0.57093 0.57567 Alpha virt. eigenvalues -- 0.58177 0.59207 0.59321 0.59554 0.60823 Alpha virt. eigenvalues -- 0.61787 0.62476 0.63104 0.64088 0.64128 Alpha virt. eigenvalues -- 0.65405 0.65553 0.67349 0.68113 0.68229 Alpha virt. eigenvalues -- 0.69810 0.69972 0.70740 0.71954 0.72239 Alpha virt. eigenvalues -- 0.73531 0.74551 0.75187 0.75724 0.76004 Alpha virt. eigenvalues -- 0.76260 0.76947 0.77740 0.79129 0.79480 Alpha virt. eigenvalues -- 0.80863 0.81464 0.81861 0.82418 0.83382 Alpha virt. eigenvalues -- 0.83596 0.84311 0.85010 0.85834 0.86153 Alpha virt. eigenvalues -- 0.86537 0.86854 0.87579 0.87853 0.89273 Alpha virt. eigenvalues -- 0.90000 0.90214 0.90592 0.91243 0.92071 Alpha virt. eigenvalues -- 0.92302 0.92626 0.93452 0.94713 0.95039 Alpha virt. eigenvalues -- 0.95879 0.96328 0.96641 0.97867 0.98425 Alpha virt. eigenvalues -- 0.99139 0.99825 1.00405 1.01052 1.01339 Alpha virt. eigenvalues -- 1.01748 1.03140 1.03595 1.04190 1.04820 Alpha virt. eigenvalues -- 1.05435 1.06028 1.06420 1.07342 1.07723 Alpha virt. eigenvalues -- 1.09221 1.09310 1.09757 1.09900 1.10133 Alpha virt. eigenvalues -- 1.11396 1.12575 1.12955 1.13176 1.13817 Alpha virt. eigenvalues -- 1.15120 1.15836 1.17154 1.17760 1.17849 Alpha virt. eigenvalues -- 1.18697 1.19543 1.19748 1.20799 1.21417 Alpha virt. eigenvalues -- 1.22989 1.23407 1.23984 1.25104 1.25174 Alpha virt. eigenvalues -- 1.25925 1.27371 1.27486 1.28566 1.29292 Alpha virt. eigenvalues -- 1.29972 1.30132 1.31268 1.32567 1.33188 Alpha virt. eigenvalues -- 1.34037 1.34235 1.35340 1.36558 1.36793 Alpha virt. eigenvalues -- 1.37477 1.38890 1.39417 1.40498 1.41760 Alpha virt. eigenvalues -- 1.42184 1.43260 1.43855 1.44132 1.45273 Alpha virt. eigenvalues -- 1.45958 1.47538 1.48357 1.48385 1.49741 Alpha virt. eigenvalues -- 1.50228 1.51047 1.51409 1.51863 1.52565 Alpha virt. eigenvalues -- 1.54315 1.54885 1.54996 1.56001 1.56431 Alpha virt. eigenvalues -- 1.57683 1.58238 1.59323 1.59638 1.60084 Alpha virt. eigenvalues -- 1.60546 1.61224 1.61477 1.62129 1.62281 Alpha virt. eigenvalues -- 1.64149 1.64763 1.65166 1.66108 1.67357 Alpha virt. eigenvalues -- 1.67495 1.68738 1.69510 1.70268 1.70688 Alpha virt. eigenvalues -- 1.71806 1.72401 1.72663 1.73330 1.73953 Alpha virt. eigenvalues -- 1.75232 1.77004 1.77944 1.79011 1.79737 Alpha virt. eigenvalues -- 1.80755 1.82077 1.82495 1.83553 1.84151 Alpha virt. eigenvalues -- 1.85268 1.85850 1.86354 1.87031 1.88167 Alpha virt. eigenvalues -- 1.89707 1.90621 1.91739 1.92787 1.93493 Alpha virt. eigenvalues -- 1.95229 1.96246 1.97951 1.98469 2.00160 Alpha virt. eigenvalues -- 2.00956 2.01688 2.02264 2.04102 2.04676 Alpha virt. eigenvalues -- 2.05795 2.06330 2.07263 2.08278 2.09060 Alpha virt. eigenvalues -- 2.10174 2.10770 2.12714 2.13366 2.14311 Alpha virt. eigenvalues -- 2.15302 2.15662 2.16646 2.16954 2.19088 Alpha virt. eigenvalues -- 2.21401 2.22346 2.24076 2.24218 2.25688 Alpha virt. eigenvalues -- 2.26604 2.29017 2.30006 2.31168 2.31821 Alpha virt. eigenvalues -- 2.34830 2.35094 2.36699 2.37973 2.39000 Alpha virt. eigenvalues -- 2.40336 2.41170 2.42142 2.43955 2.45775 Alpha virt. eigenvalues -- 2.47648 2.49190 2.50202 2.50430 2.52073 Alpha virt. eigenvalues -- 2.53704 2.55081 2.56673 2.58389 2.59931 Alpha virt. eigenvalues -- 2.61670 2.62036 2.64996 2.66403 2.67193 Alpha virt. eigenvalues -- 2.68829 2.69647 2.71206 2.73272 2.74062 Alpha virt. eigenvalues -- 2.76143 2.77738 2.79174 2.80608 2.82021 Alpha virt. eigenvalues -- 2.83865 2.85371 2.88190 2.89016 2.91798 Alpha virt. eigenvalues -- 2.92428 2.94664 2.95669 2.98533 3.00898 Alpha virt. eigenvalues -- 3.01969 3.05104 3.07383 3.08241 3.10122 Alpha virt. eigenvalues -- 3.11029 3.14276 3.17454 3.17778 3.19294 Alpha virt. eigenvalues -- 3.21468 3.22316 3.23633 3.23910 3.25257 Alpha virt. eigenvalues -- 3.27988 3.29475 3.29783 3.31574 3.33375 Alpha virt. eigenvalues -- 3.34827 3.36550 3.37776 3.38953 3.40335 Alpha virt. eigenvalues -- 3.41878 3.42567 3.44875 3.46157 3.48016 Alpha virt. eigenvalues -- 3.48845 3.49396 3.49690 3.50829 3.51668 Alpha virt. eigenvalues -- 3.53425 3.54360 3.56248 3.57952 3.59958 Alpha virt. eigenvalues -- 3.60363 3.62355 3.63632 3.65851 3.66185 Alpha virt. eigenvalues -- 3.66467 3.68104 3.69125 3.71605 3.73203 Alpha virt. eigenvalues -- 3.73403 3.75113 3.75943 3.77823 3.79089 Alpha virt. eigenvalues -- 3.80269 3.83059 3.84508 3.85305 3.87156 Alpha virt. eigenvalues -- 3.88219 3.89138 3.90034 3.90974 3.92086 Alpha virt. eigenvalues -- 3.92811 3.94661 3.96273 3.97272 3.98781 Alpha virt. eigenvalues -- 4.00866 4.01214 4.02318 4.02574 4.05163 Alpha virt. eigenvalues -- 4.05683 4.06109 4.10034 4.11547 4.12035 Alpha virt. eigenvalues -- 4.12934 4.14856 4.15562 4.15851 4.17272 Alpha virt. eigenvalues -- 4.18149 4.19755 4.22601 4.23957 4.24371 Alpha virt. eigenvalues -- 4.25946 4.28520 4.29394 4.31725 4.32409 Alpha virt. eigenvalues -- 4.34321 4.36214 4.37114 4.38762 4.39958 Alpha virt. eigenvalues -- 4.40770 4.41685 4.43691 4.44912 4.46746 Alpha virt. eigenvalues -- 4.48356 4.50130 4.51334 4.52274 4.55007 Alpha virt. eigenvalues -- 4.55820 4.56201 4.58200 4.59292 4.60161 Alpha virt. eigenvalues -- 4.60747 4.63181 4.64247 4.65488 4.65956 Alpha virt. eigenvalues -- 4.68713 4.70266 4.70515 4.74554 4.75747 Alpha virt. eigenvalues -- 4.76969 4.77784 4.81309 4.82253 4.85447 Alpha virt. eigenvalues -- 4.86210 4.87709 4.91244 4.92446 4.95070 Alpha virt. eigenvalues -- 4.96161 4.97444 4.99347 5.00478 5.01470 Alpha virt. eigenvalues -- 5.02930 5.03451 5.07038 5.08214 5.09745 Alpha virt. eigenvalues -- 5.11050 5.12274 5.14858 5.16179 5.17729 Alpha virt. eigenvalues -- 5.19411 5.20158 5.21055 5.21688 5.23444 Alpha virt. eigenvalues -- 5.25307 5.25938 5.26942 5.30059 5.31143 Alpha virt. eigenvalues -- 5.34254 5.36267 5.38440 5.40020 5.42513 Alpha virt. eigenvalues -- 5.44826 5.47945 5.50670 5.52602 5.54834 Alpha virt. eigenvalues -- 5.55577 5.57726 5.60524 5.64059 5.65832 Alpha virt. eigenvalues -- 5.68460 5.76968 5.79462 5.83410 5.84347 Alpha virt. eigenvalues -- 5.88789 5.89663 5.92572 5.93590 5.95954 Alpha virt. eigenvalues -- 5.98910 6.03166 6.06195 6.08412 6.10784 Alpha virt. eigenvalues -- 6.18070 6.26391 6.31210 6.34400 6.38706 Alpha virt. eigenvalues -- 6.41767 6.44138 6.48068 6.49561 6.52262 Alpha virt. eigenvalues -- 6.52699 6.55360 6.56057 6.57513 6.60419 Alpha virt. eigenvalues -- 6.63329 6.64052 6.66105 6.70224 6.72340 Alpha virt. eigenvalues -- 6.75263 6.76319 6.79694 6.83711 6.89138 Alpha virt. eigenvalues -- 6.91072 6.93430 6.95525 6.96140 6.99629 Alpha virt. eigenvalues -- 7.00741 7.01488 7.02633 7.04802 7.06233 Alpha virt. eigenvalues -- 7.09362 7.13512 7.15380 7.19689 7.22003 Alpha virt. eigenvalues -- 7.22322 7.27458 7.28498 7.36787 7.44144 Alpha virt. eigenvalues -- 7.46594 7.55873 7.60547 7.70295 7.76476 Alpha virt. eigenvalues -- 7.77098 7.85232 8.06782 8.23512 8.32424 Alpha virt. eigenvalues -- 8.42013 14.72778 15.06748 15.62805 16.08751 Alpha virt. eigenvalues -- 16.67521 17.30320 17.71402 18.19122 19.96475 Beta occ. eigenvalues -- -19.32840 -19.32590 -19.31916 -19.28655 -10.35573 Beta occ. eigenvalues -- -10.34225 -10.30404 -10.29256 -10.29051 -1.25188 Beta occ. eigenvalues -- -1.21234 -1.03945 -1.02556 -0.89387 -0.85029 Beta occ. eigenvalues -- -0.80891 -0.70666 -0.66920 -0.65454 -0.59074 Beta occ. eigenvalues -- -0.58197 -0.57376 -0.56724 -0.53282 -0.51764 Beta occ. eigenvalues -- -0.50817 -0.49794 -0.49076 -0.47841 -0.47630 Beta occ. eigenvalues -- -0.45157 -0.44677 -0.40771 -0.38983 -0.37053 Beta occ. eigenvalues -- -0.36344 Beta virt. eigenvalues -- 0.00652 0.02840 0.03354 0.04031 0.04392 Beta virt. eigenvalues -- 0.05342 0.05592 0.05865 0.06504 0.07108 Beta virt. eigenvalues -- 0.07972 0.08165 0.09170 0.09488 0.10149 Beta virt. eigenvalues -- 0.10933 0.11194 0.11519 0.12101 0.12551 Beta virt. eigenvalues -- 0.12941 0.13367 0.13799 0.14079 0.14425 Beta virt. eigenvalues -- 0.14960 0.15074 0.15251 0.15720 0.17588 Beta virt. eigenvalues -- 0.17778 0.18310 0.18980 0.19487 0.20512 Beta virt. eigenvalues -- 0.21017 0.21339 0.21892 0.22101 0.22458 Beta virt. eigenvalues -- 0.23491 0.23563 0.23862 0.24645 0.25203 Beta virt. eigenvalues -- 0.25487 0.26060 0.26341 0.27006 0.27705 Beta virt. eigenvalues -- 0.28118 0.28557 0.28934 0.29144 0.29875 Beta virt. eigenvalues -- 0.30606 0.31202 0.31714 0.32232 0.33322 Beta virt. eigenvalues -- 0.33471 0.33713 0.34098 0.34502 0.35373 Beta virt. eigenvalues -- 0.35558 0.35768 0.36194 0.37314 0.37966 Beta virt. eigenvalues -- 0.38370 0.38599 0.39615 0.40001 0.40275 Beta virt. eigenvalues -- 0.41110 0.41303 0.41631 0.41725 0.42213 Beta virt. eigenvalues -- 0.42493 0.42658 0.43337 0.43571 0.44321 Beta virt. eigenvalues -- 0.44688 0.45329 0.45625 0.46230 0.46626 Beta virt. eigenvalues -- 0.47509 0.47957 0.48266 0.48821 0.49644 Beta virt. eigenvalues -- 0.49829 0.50261 0.51041 0.51753 0.52049 Beta virt. eigenvalues -- 0.52343 0.52723 0.53754 0.54388 0.54863 Beta virt. eigenvalues -- 0.55195 0.55323 0.55736 0.56435 0.57326 Beta virt. eigenvalues -- 0.57747 0.58246 0.59299 0.59421 0.59957 Beta virt. eigenvalues -- 0.61018 0.61916 0.62591 0.63229 0.64223 Beta virt. eigenvalues -- 0.64316 0.65521 0.65720 0.67543 0.68182 Beta virt. eigenvalues -- 0.68339 0.69878 0.70141 0.70873 0.72060 Beta virt. eigenvalues -- 0.72362 0.73633 0.74625 0.75327 0.75807 Beta virt. eigenvalues -- 0.76071 0.76448 0.77011 0.77844 0.79204 Beta virt. eigenvalues -- 0.79595 0.80970 0.81581 0.82041 0.82522 Beta virt. eigenvalues -- 0.83503 0.83777 0.84458 0.85142 0.85942 Beta virt. eigenvalues -- 0.86246 0.86663 0.86969 0.87811 0.88020 Beta virt. eigenvalues -- 0.89452 0.90128 0.90359 0.90732 0.91374 Beta virt. eigenvalues -- 0.92154 0.92414 0.92893 0.93524 0.94797 Beta virt. eigenvalues -- 0.95110 0.95970 0.96421 0.96743 0.97960 Beta virt. eigenvalues -- 0.98482 0.99237 0.99945 1.00558 1.01144 Beta virt. eigenvalues -- 1.01487 1.01951 1.03220 1.03753 1.04301 Beta virt. eigenvalues -- 1.05044 1.05491 1.06187 1.06477 1.07515 Beta virt. eigenvalues -- 1.07798 1.09320 1.09604 1.09904 1.10019 Beta virt. eigenvalues -- 1.10149 1.11450 1.12651 1.13038 1.13257 Beta virt. eigenvalues -- 1.13854 1.15237 1.15959 1.17235 1.17881 Beta virt. eigenvalues -- 1.17969 1.18834 1.19673 1.19762 1.20857 Beta virt. eigenvalues -- 1.21517 1.23073 1.23450 1.24074 1.25119 Beta virt. eigenvalues -- 1.25224 1.25960 1.27446 1.27562 1.28642 Beta virt. eigenvalues -- 1.29345 1.30147 1.30330 1.31519 1.32605 Beta virt. eigenvalues -- 1.33261 1.34131 1.34408 1.35395 1.36627 Beta virt. eigenvalues -- 1.36925 1.37665 1.39141 1.39505 1.40753 Beta virt. eigenvalues -- 1.41869 1.42381 1.43347 1.44069 1.44239 Beta virt. eigenvalues -- 1.45437 1.46236 1.47664 1.48492 1.48529 Beta virt. eigenvalues -- 1.49797 1.50332 1.51148 1.51650 1.51996 Beta virt. eigenvalues -- 1.52771 1.54423 1.55001 1.55201 1.56098 Beta virt. eigenvalues -- 1.56564 1.57843 1.58369 1.59466 1.59686 Beta virt. eigenvalues -- 1.60192 1.60792 1.61335 1.61527 1.62269 Beta virt. eigenvalues -- 1.62396 1.64249 1.65042 1.65251 1.66383 Beta virt. eigenvalues -- 1.67519 1.67662 1.68894 1.69724 1.70396 Beta virt. eigenvalues -- 1.70838 1.71890 1.72596 1.72813 1.73522 Beta virt. eigenvalues -- 1.74049 1.75315 1.77312 1.78092 1.79166 Beta virt. eigenvalues -- 1.79837 1.80858 1.82148 1.82643 1.83744 Beta virt. eigenvalues -- 1.84332 1.85480 1.86081 1.86484 1.87238 Beta virt. eigenvalues -- 1.88330 1.89860 1.90771 1.91898 1.92930 Beta virt. eigenvalues -- 1.93599 1.95695 1.96477 1.98273 1.98642 Beta virt. eigenvalues -- 2.00321 2.01231 2.01984 2.02482 2.04265 Beta virt. eigenvalues -- 2.04967 2.05938 2.06500 2.07311 2.08375 Beta virt. eigenvalues -- 2.09349 2.10310 2.10941 2.12798 2.13468 Beta virt. eigenvalues -- 2.14400 2.15517 2.15867 2.16776 2.17172 Beta virt. eigenvalues -- 2.19273 2.21495 2.22527 2.24293 2.24383 Beta virt. eigenvalues -- 2.25833 2.26809 2.29190 2.30139 2.31344 Beta virt. eigenvalues -- 2.32144 2.35024 2.35347 2.36922 2.38182 Beta virt. eigenvalues -- 2.39198 2.40522 2.41393 2.42392 2.44159 Beta virt. eigenvalues -- 2.45936 2.47885 2.49311 2.50522 2.50672 Beta virt. eigenvalues -- 2.52282 2.53835 2.55333 2.56809 2.58534 Beta virt. eigenvalues -- 2.60164 2.61914 2.62341 2.65312 2.66607 Beta virt. eigenvalues -- 2.67329 2.69098 2.69795 2.71413 2.73553 Beta virt. eigenvalues -- 2.74198 2.76401 2.78086 2.79341 2.80857 Beta virt. eigenvalues -- 2.82217 2.84071 2.85501 2.88561 2.89192 Beta virt. eigenvalues -- 2.92150 2.92838 2.95113 2.96047 2.98988 Beta virt. eigenvalues -- 3.01168 3.02280 3.05832 3.07729 3.08564 Beta virt. eigenvalues -- 3.10680 3.11232 3.14584 3.17670 3.17952 Beta virt. eigenvalues -- 3.19725 3.21897 3.22780 3.24121 3.24281 Beta virt. eigenvalues -- 3.25475 3.28327 3.29749 3.30219 3.31720 Beta virt. eigenvalues -- 3.33950 3.35814 3.37648 3.38035 3.39248 Beta virt. eigenvalues -- 3.40651 3.42321 3.42761 3.45160 3.46498 Beta virt. eigenvalues -- 3.48383 3.48976 3.49783 3.50016 3.51480 Beta virt. eigenvalues -- 3.51899 3.53843 3.54981 3.56481 3.58298 Beta virt. eigenvalues -- 3.60196 3.60639 3.62714 3.64086 3.66523 Beta virt. eigenvalues -- 3.66732 3.66854 3.68529 3.69568 3.71888 Beta virt. eigenvalues -- 3.73419 3.73710 3.75881 3.76221 3.78284 Beta virt. eigenvalues -- 3.79666 3.81370 3.83877 3.84900 3.85746 Beta virt. eigenvalues -- 3.87808 3.88758 3.89313 3.90398 3.91289 Beta virt. eigenvalues -- 3.92432 3.93940 3.94891 3.96492 3.97648 Beta virt. eigenvalues -- 3.99481 4.01036 4.01767 4.02678 4.03093 Beta virt. eigenvalues -- 4.05325 4.05848 4.06487 4.10276 4.11760 Beta virt. eigenvalues -- 4.12375 4.13397 4.15148 4.15850 4.16439 Beta virt. eigenvalues -- 4.17777 4.18730 4.20125 4.23006 4.24096 Beta virt. eigenvalues -- 4.24734 4.26160 4.28741 4.29867 4.32244 Beta virt. eigenvalues -- 4.32874 4.34678 4.37033 4.37536 4.38977 Beta virt. eigenvalues -- 4.40214 4.41101 4.41957 4.43936 4.45111 Beta virt. eigenvalues -- 4.47014 4.48648 4.50477 4.51662 4.52496 Beta virt. eigenvalues -- 4.55204 4.56175 4.56427 4.58305 4.59678 Beta virt. eigenvalues -- 4.60435 4.61037 4.63314 4.64569 4.65785 Beta virt. eigenvalues -- 4.66230 4.69115 4.70430 4.70800 4.74867 Beta virt. eigenvalues -- 4.75936 4.77256 4.78023 4.81575 4.82659 Beta virt. eigenvalues -- 4.85693 4.86420 4.87970 4.91502 4.92685 Beta virt. eigenvalues -- 4.95166 4.96308 4.97622 4.99731 5.00818 Beta virt. eigenvalues -- 5.01577 5.03221 5.03763 5.07243 5.08424 Beta virt. eigenvalues -- 5.09888 5.11428 5.12505 5.15075 5.16544 Beta virt. eigenvalues -- 5.17848 5.19662 5.20437 5.21364 5.21991 Beta virt. eigenvalues -- 5.23600 5.25556 5.26329 5.27104 5.30173 Beta virt. eigenvalues -- 5.31337 5.34491 5.36536 5.38596 5.40176 Beta virt. eigenvalues -- 5.42739 5.44992 5.48349 5.50873 5.52748 Beta virt. eigenvalues -- 5.55146 5.55893 5.57848 5.60965 5.64141 Beta virt. eigenvalues -- 5.66135 5.68613 5.77313 5.79616 5.83561 Beta virt. eigenvalues -- 5.84433 5.88960 5.89968 5.92648 5.93695 Beta virt. eigenvalues -- 5.96084 5.99096 6.03414 6.06289 6.08711 Beta virt. eigenvalues -- 6.11162 6.18113 6.26588 6.31311 6.34887 Beta virt. eigenvalues -- 6.38847 6.41989 6.44396 6.48664 6.49905 Beta virt. eigenvalues -- 6.52355 6.52753 6.55497 6.56451 6.58130 Beta virt. eigenvalues -- 6.60597 6.63502 6.64166 6.66442 6.70331 Beta virt. eigenvalues -- 6.72517 6.75484 6.76482 6.79767 6.84209 Beta virt. eigenvalues -- 6.89710 6.91372 6.93641 6.95650 6.96645 Beta virt. eigenvalues -- 6.99824 7.01290 7.01985 7.02978 7.05623 Beta virt. eigenvalues -- 7.06425 7.09652 7.13815 7.15807 7.20151 Beta virt. eigenvalues -- 7.22347 7.22863 7.27722 7.29262 7.36899 Beta virt. eigenvalues -- 7.44671 7.46622 7.56466 7.60739 7.70662 Beta virt. eigenvalues -- 7.76716 7.77459 7.85252 8.07491 8.23578 Beta virt. eigenvalues -- 8.33188 8.42037 14.73179 15.06844 15.63573 Beta virt. eigenvalues -- 16.08820 16.68504 17.30350 17.71498 18.19164 Beta virt. eigenvalues -- 19.96804 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.186103 0.402974 0.348122 0.419536 -0.465190 0.009303 2 H 0.402974 0.397397 -0.007082 -0.001555 -0.033486 0.001998 3 H 0.348122 -0.007082 0.372104 -0.004350 0.017683 -0.000006 4 H 0.419536 -0.001555 -0.004350 0.343002 -0.048500 -0.001082 5 C -0.465190 -0.033486 0.017683 -0.048500 6.757303 -0.003609 6 H 0.009303 0.001998 -0.000006 -0.001082 -0.003609 0.562597 7 C 0.038881 -0.011582 -0.001635 -0.001066 -0.394997 0.019793 8 H -0.014676 0.007186 -0.001739 0.000371 -0.156809 0.001209 9 C -0.046798 0.003997 -0.000328 -0.002755 0.042178 -0.018744 10 H -0.002290 0.000203 -0.000017 -0.000319 0.018522 0.005824 11 C 0.004028 0.000061 0.001908 0.000193 -0.042399 -0.001025 12 H 0.000012 0.000000 -0.000225 0.000070 -0.002139 0.000134 13 H 0.000791 0.000018 0.000122 0.000066 -0.003813 -0.000104 14 H -0.000336 -0.000057 0.000650 -0.000104 0.006367 -0.001335 15 O 0.116654 -0.020324 -0.000713 0.003789 -0.582770 0.004968 16 O -0.039485 -0.001669 -0.002521 0.006984 -0.025727 0.002775 17 H -0.008944 0.000309 -0.000341 -0.002478 0.026907 -0.000566 18 H 0.019806 -0.006469 -0.006778 0.000391 -0.036768 0.003754 19 O 0.001163 -0.001518 0.002011 0.000950 0.012689 0.032495 20 O -0.003106 0.002156 -0.000736 -0.001433 -0.031075 0.188563 7 8 9 10 11 12 1 C 0.038881 -0.014676 -0.046798 -0.002290 0.004028 0.000012 2 H -0.011582 0.007186 0.003997 0.000203 0.000061 0.000000 3 H -0.001635 -0.001739 -0.000328 -0.000017 0.001908 -0.000225 4 H -0.001066 0.000371 -0.002755 -0.000319 0.000193 0.000070 5 C -0.394997 -0.156809 0.042178 0.018522 -0.042399 -0.002139 6 H 0.019793 0.001209 -0.018744 0.005824 -0.001025 0.000134 7 C 6.029139 0.410271 -0.094637 0.002250 0.058852 0.009226 8 H 0.410271 0.540464 0.014521 -0.009932 0.035446 -0.010429 9 C -0.094637 0.014521 5.757726 0.378923 -0.465970 0.001491 10 H 0.002250 -0.009932 0.378923 0.515971 -0.133117 -0.005543 11 C 0.058852 0.035446 -0.465970 -0.133117 6.463607 0.389982 12 H 0.009226 -0.010429 0.001491 -0.005543 0.389982 0.355498 13 H 0.004172 0.006435 -0.054142 -0.022332 0.445049 -0.004227 14 H -0.028592 0.005567 -0.037086 -0.004716 0.425020 -0.009059 15 O 0.106263 -0.005306 0.034120 0.007701 0.004666 -0.001369 16 O -0.035389 -0.004378 -0.002799 0.002850 -0.001114 -0.000025 17 H -0.008800 -0.001796 0.006188 0.003068 -0.000185 0.000139 18 H 0.421653 -0.099042 -0.098850 0.015156 -0.064641 0.002300 19 O 0.108455 -0.000787 -0.202642 -0.072440 0.055988 -0.010718 20 O -0.010716 -0.000191 -0.013460 -0.029692 -0.005815 0.002100 13 14 15 16 17 18 1 C 0.000791 -0.000336 0.116654 -0.039485 -0.008944 0.019806 2 H 0.000018 -0.000057 -0.020324 -0.001669 0.000309 -0.006469 3 H 0.000122 0.000650 -0.000713 -0.002521 -0.000341 -0.006778 4 H 0.000066 -0.000104 0.003789 0.006984 -0.002478 0.000391 5 C -0.003813 0.006367 -0.582770 -0.025727 0.026907 -0.036768 6 H -0.000104 -0.001335 0.004968 0.002775 -0.000566 0.003754 7 C 0.004172 -0.028592 0.106263 -0.035389 -0.008800 0.421653 8 H 0.006435 0.005567 -0.005306 -0.004378 -0.001796 -0.099042 9 C -0.054142 -0.037086 0.034120 -0.002799 0.006188 -0.098850 10 H -0.022332 -0.004716 0.007701 0.002850 0.003068 0.015156 11 C 0.445049 0.425020 0.004666 -0.001114 -0.000185 -0.064641 12 H -0.004227 -0.009059 -0.001369 -0.000025 0.000139 0.002300 13 H 0.394465 -0.009754 0.000523 -0.000167 -0.000212 -0.004572 14 H -0.009754 0.413364 0.000867 -0.000020 0.000065 -0.030962 15 O 0.000523 0.000867 9.202785 -0.195835 0.024488 -0.000598 16 O -0.000167 -0.000020 -0.195835 8.537230 0.187713 0.003133 17 H -0.000212 0.000065 0.024488 0.187713 0.485403 0.001883 18 H -0.004572 -0.030962 -0.000598 0.003133 0.001883 0.600352 19 O 0.021151 0.022639 0.011264 -0.002377 0.001655 0.015935 20 O -0.004876 -0.004296 -0.006853 -0.011767 -0.018843 -0.002430 19 20 1 C 0.001163 -0.003106 2 H -0.001518 0.002156 3 H 0.002011 -0.000736 4 H 0.000950 -0.001433 5 C 0.012689 -0.031075 6 H 0.032495 0.188563 7 C 0.108455 -0.010716 8 H -0.000787 -0.000191 9 C -0.202642 -0.013460 10 H -0.072440 -0.029692 11 C 0.055988 -0.005815 12 H -0.010718 0.002100 13 H 0.021151 -0.004876 14 H 0.022639 -0.004296 15 O 0.011264 -0.006853 16 O -0.002377 -0.011767 17 H 0.001655 -0.018843 18 H 0.015935 -0.002430 19 O 8.791873 -0.238724 20 O -0.238724 8.489739 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.012014 0.018719 -0.006993 0.011136 -0.132739 0.001164 2 H 0.018719 0.025938 -0.001397 0.000608 -0.012431 -0.000093 3 H -0.006993 -0.001397 0.013011 -0.001925 0.003170 -0.000254 4 H 0.011136 0.000608 -0.001925 0.003971 -0.012916 0.000353 5 C -0.132739 -0.012431 0.003170 -0.012916 1.156335 0.005296 6 H 0.001164 -0.000093 -0.000254 0.000353 0.005296 -0.001270 7 C 0.062449 0.004595 0.000703 0.005806 -0.165496 0.002303 8 H 0.010491 0.000061 0.000603 0.000655 -0.062500 0.000275 9 C -0.008938 -0.000745 0.000837 -0.000786 0.020852 -0.001725 10 H 0.001535 0.000111 -0.000045 0.000155 -0.010680 -0.000088 11 C -0.002477 -0.000052 -0.000021 -0.000145 0.007042 -0.000264 12 H 0.000156 0.000010 0.000010 0.000001 -0.000066 0.000011 13 H -0.000113 -0.000012 -0.000010 0.000000 0.000230 0.000006 14 H -0.000158 0.000034 -0.000062 -0.000015 0.000476 -0.000017 15 O 0.026404 -0.000275 -0.001714 0.010172 -0.026743 0.000352 16 O -0.026498 0.000297 0.000851 -0.007262 0.028564 -0.001298 17 H -0.001685 0.000165 0.000261 -0.000525 0.001494 0.000105 18 H -0.000814 -0.000227 0.000842 -0.000099 0.001995 -0.000565 19 O 0.002503 0.000064 -0.000568 0.000392 -0.001299 0.000119 20 O -0.004559 -0.000095 0.000587 -0.001045 -0.011229 -0.000139 7 8 9 10 11 12 1 C 0.062449 0.010491 -0.008938 0.001535 -0.002477 0.000156 2 H 0.004595 0.000061 -0.000745 0.000111 -0.000052 0.000010 3 H 0.000703 0.000603 0.000837 -0.000045 -0.000021 0.000010 4 H 0.005806 0.000655 -0.000786 0.000155 -0.000145 0.000001 5 C -0.165496 -0.062500 0.020852 -0.010680 0.007042 -0.000066 6 H 0.002303 0.000275 -0.001725 -0.000088 -0.000264 0.000011 7 C 0.043916 0.070392 -0.041402 0.012049 -0.011693 0.000341 8 H 0.070392 0.068917 -0.019349 0.005564 -0.006745 -0.000315 9 C -0.041402 -0.019349 0.077234 -0.004455 -0.005158 0.000890 10 H 0.012049 0.005564 -0.004455 -0.000214 -0.001814 0.000654 11 C -0.011693 -0.006745 -0.005158 -0.001814 0.017094 -0.001900 12 H 0.000341 -0.000315 0.000890 0.000654 -0.001900 -0.001902 13 H -0.000383 -0.000015 -0.002403 0.000964 0.001395 -0.000870 14 H -0.000814 -0.000068 -0.001419 -0.001127 0.001891 0.000870 15 O 0.011631 -0.002465 0.002978 -0.000839 0.000829 0.000030 16 O -0.033277 -0.003171 0.006725 -0.002626 0.001448 0.000017 17 H -0.003245 -0.000461 0.000808 0.000601 0.000356 0.000007 18 H -0.015170 -0.012859 0.010397 -0.002326 0.003466 0.000423 19 O 0.009751 0.003123 -0.008959 0.000439 0.000173 0.000135 20 O -0.007041 -0.002004 0.004272 -0.003425 0.001979 -0.000018 13 14 15 16 17 18 1 C -0.000113 -0.000158 0.026404 -0.026498 -0.001685 -0.000814 2 H -0.000012 0.000034 -0.000275 0.000297 0.000165 -0.000227 3 H -0.000010 -0.000062 -0.001714 0.000851 0.000261 0.000842 4 H 0.000000 -0.000015 0.010172 -0.007262 -0.000525 -0.000099 5 C 0.000230 0.000476 -0.026743 0.028564 0.001494 0.001995 6 H 0.000006 -0.000017 0.000352 -0.001298 0.000105 -0.000565 7 C -0.000383 -0.000814 0.011631 -0.033277 -0.003245 -0.015170 8 H -0.000015 -0.000068 -0.002465 -0.003171 -0.000461 -0.012859 9 C -0.002403 -0.001419 0.002978 0.006725 0.000808 0.010397 10 H 0.000964 -0.001127 -0.000839 -0.002626 0.000601 -0.002326 11 C 0.001395 0.001891 0.000829 0.001448 0.000356 0.003466 12 H -0.000870 0.000870 0.000030 0.000017 0.000007 0.000423 13 H -0.000415 0.000605 -0.000025 0.000057 -0.000003 0.000294 14 H 0.000605 -0.000085 0.000043 0.000049 0.000036 -0.000095 15 O -0.000025 0.000043 0.093040 -0.124725 -0.007373 0.001271 16 O 0.000057 0.000049 -0.124725 0.338814 0.016807 0.000458 17 H -0.000003 0.000036 -0.007373 0.016807 -0.011421 0.000164 18 H 0.000294 -0.000095 0.001271 0.000458 0.000164 0.006076 19 O 0.000822 -0.000374 0.000633 -0.002060 -0.000227 -0.001665 20 O -0.000065 0.000026 -0.004744 0.006650 0.000534 0.000848 19 20 1 C 0.002503 -0.004559 2 H 0.000064 -0.000095 3 H -0.000568 0.000587 4 H 0.000392 -0.001045 5 C -0.001299 -0.011229 6 H 0.000119 -0.000139 7 C 0.009751 -0.007041 8 H 0.003123 -0.002004 9 C -0.008959 0.004272 10 H 0.000439 -0.003425 11 C 0.000173 0.001979 12 H 0.000135 -0.000018 13 H 0.000822 -0.000065 14 H -0.000374 0.000026 15 O 0.000633 -0.004744 16 O -0.002060 0.006650 17 H -0.000227 0.000534 18 H -0.001665 0.000848 19 O 0.002194 -0.001851 20 O -0.001851 0.020567 Mulliken charges and spin densities: 1 2 1 C -0.966549 -0.038403 2 H 0.267442 0.035276 3 H 0.283870 0.007885 4 H 0.288288 0.008529 5 C 0.945631 0.789355 6 H 0.193057 0.004270 7 C -0.621538 -0.054584 8 H 0.283616 0.050128 9 C 0.799067 0.029656 10 H 0.329928 -0.005568 11 C -1.170534 0.005406 12 H 0.282782 -0.001515 13 H 0.231409 0.000058 14 H 0.251778 -0.000203 15 O -0.704319 -0.021518 16 O -0.417412 0.199818 17 H 0.304345 -0.003602 18 H 0.266747 -0.007584 19 O -0.549062 0.003347 20 O -0.298547 -0.000752 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.126948 0.013288 5 C 0.945631 0.789355 7 C -0.071175 -0.012040 9 C 1.128995 0.024088 11 C -0.404565 0.003746 15 O -0.704319 -0.021518 16 O -0.113067 0.196217 19 O -0.549062 0.003347 20 O -0.105490 0.003519 Electronic spatial extent (au): = 1334.6400 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.5295 Y= -1.9538 Z= 1.7876 Tot= 3.0582 Quadrupole moment (field-independent basis, Debye-Ang): XX= -58.5932 YY= -54.6844 ZZ= -54.3349 XY= -1.2994 XZ= -7.5596 YZ= 0.0639 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.7224 YY= 1.1864 ZZ= 1.5359 XY= -1.2994 XZ= -7.5596 YZ= 0.0639 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 9.4881 YYY= 8.1508 ZZZ= 6.1101 XYY= -5.5747 XXY= -5.6752 XXZ= 4.4894 XZZ= 2.1621 YZZ= 5.9429 YYZ= -1.0674 XYZ= -3.7837 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1020.9855 YYYY= -412.0446 ZZZZ= -264.8133 XXXY= 14.0138 XXXZ= -12.1129 YYYX= -6.3635 YYYZ= 3.1083 ZZZX= 5.6344 ZZZY= 12.9260 XXYY= -241.3738 XXZZ= -224.4818 YYZZ= -106.5984 XXYZ= 1.3791 YYXZ= -3.5163 ZZXY= -2.8577 N-N= 5.081328088585D+02 E-N=-2.183423088138D+03 KE= 4.950478117066D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.02132 -23.97161 -8.55367 -7.99607 2 H(1) 0.02253 100.70632 35.93452 33.59201 3 H(1) 0.00909 40.64582 14.50344 13.55799 4 H(1) 0.00220 9.82588 3.50612 3.27756 5 C(13) 0.02977 33.46574 11.94141 11.16297 6 H(1) -0.00016 -0.70493 -0.25154 -0.23514 7 C(13) -0.02162 -24.30752 -8.67353 -8.10812 8 H(1) 0.01980 88.51787 31.58538 29.52638 9 C(13) 0.02419 27.18868 9.70160 9.06917 10 H(1) -0.00072 -3.21502 -1.14720 -1.07242 11 C(13) -0.00010 -0.11462 -0.04090 -0.03823 12 H(1) -0.00004 -0.18846 -0.06725 -0.06286 13 H(1) 0.00027 1.20617 0.43039 0.40234 14 H(1) 0.00011 0.47663 0.17007 0.15899 15 O(17) 0.20170 -122.27029 -43.62908 -40.78498 16 O(17) 0.13099 -79.40279 -28.33289 -26.48592 17 H(1) -0.00198 -8.85411 -3.15937 -2.95341 18 H(1) 0.00129 5.75779 2.05452 1.92059 19 O(17) 0.00013 -0.07728 -0.02757 -0.02578 20 O(17) 0.00520 -3.15438 -1.12556 -1.05219 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.002928 0.002134 0.000794 2 Atom -0.001415 0.000727 0.000688 3 Atom -0.007024 -0.007408 0.014431 4 Atom 0.007540 -0.006623 -0.000918 5 Atom -0.392907 0.686757 -0.293850 6 Atom -0.005071 0.002769 0.002302 7 Atom 0.013648 -0.004523 -0.009125 8 Atom 0.006682 -0.000984 -0.005698 9 Atom 0.016047 0.007586 -0.023633 10 Atom 0.003407 -0.002795 -0.000612 11 Atom 0.006412 -0.003112 -0.003300 12 Atom 0.003226 -0.001551 -0.001675 13 Atom 0.002610 -0.000922 -0.001688 14 Atom 0.003331 -0.001578 -0.001753 15 Atom 0.584175 -0.504858 -0.079317 16 Atom -0.285495 0.714316 -0.428821 17 Atom 0.017121 0.013356 -0.030477 18 Atom 0.007173 -0.002788 -0.004385 19 Atom 0.010537 -0.000845 -0.009692 20 Atom 0.006557 0.023007 -0.029564 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.008643 -0.008978 -0.002595 2 Atom 0.005828 -0.008500 -0.006789 3 Atom -0.000877 -0.004576 -0.001245 4 Atom -0.001692 -0.010094 0.000780 5 Atom 0.357856 0.149191 0.508165 6 Atom 0.004744 0.001923 0.006464 7 Atom -0.000117 0.003221 0.005599 8 Atom -0.010442 -0.006198 0.004419 9 Atom 0.035726 -0.013933 -0.014132 10 Atom 0.003666 -0.004730 -0.004841 11 Atom -0.002619 -0.003140 0.001330 12 Atom -0.000446 -0.001677 0.000646 13 Atom 0.000754 -0.000738 -0.000035 14 Atom -0.000846 0.001041 -0.000299 15 Atom -0.040221 0.035983 -0.111782 16 Atom -0.411463 0.064475 -0.147206 17 Atom 0.016557 0.011189 -0.003254 18 Atom -0.006330 0.008122 -0.003966 19 Atom 0.014704 -0.003882 -0.003080 20 Atom 0.044335 0.012837 0.014511 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0124 -1.665 -0.594 -0.555 0.7953 -0.3899 0.4642 1 C(13) Bbb -0.0011 -0.149 -0.053 -0.050 -0.0580 0.7133 0.6985 Bcc 0.0135 1.814 0.647 0.605 0.6034 0.5824 -0.5446 Baa -0.0089 -4.765 -1.700 -1.590 0.7400 0.0260 0.6722 2 H(1) Bbb -0.0052 -2.790 -0.995 -0.931 -0.3889 0.8319 0.3959 Bcc 0.0142 7.555 2.696 2.520 -0.5489 -0.5544 0.6256 Baa -0.0088 -4.718 -1.683 -1.574 0.7604 0.6232 0.1828 3 H(1) Bbb -0.0066 -3.506 -1.251 -1.170 -0.6186 0.7807 -0.0885 Bcc 0.0154 8.224 2.935 2.743 -0.1979 -0.0458 0.9792 Baa -0.0077 -4.119 -1.470 -1.374 0.5500 0.2917 0.7826 4 H(1) Bbb -0.0067 -3.573 -1.275 -1.192 -0.0924 0.9525 -0.2900 Bcc 0.0144 7.692 2.745 2.566 0.8301 -0.0872 -0.5508 Baa -0.5103 -68.476 -24.434 -22.841 0.2279 -0.4374 0.8699 5 C(13) Bbb -0.4995 -67.023 -23.916 -22.357 0.9365 -0.1460 -0.3187 Bcc 1.0098 135.499 48.349 45.198 0.2664 0.8873 0.3764 Baa -0.0075 -3.986 -1.422 -1.330 0.8530 -0.4966 0.1606 6 H(1) Bbb -0.0030 -1.605 -0.573 -0.535 -0.4296 -0.4934 0.7563 Bcc 0.0105 5.591 1.995 1.865 0.2963 0.7141 0.6342 Baa -0.0132 -1.766 -0.630 -0.589 -0.1026 -0.5421 0.8340 7 C(13) Bbb -0.0010 -0.129 -0.046 -0.043 -0.1106 0.8395 0.5320 Bcc 0.0141 1.895 0.676 0.632 0.9886 0.0376 0.1460 Baa -0.0084 -4.460 -1.591 -1.488 -0.1666 -0.6696 0.7238 8 H(1) Bbb -0.0082 -4.383 -1.564 -1.462 0.6092 0.5073 0.6095 Bcc 0.0166 8.843 3.155 2.950 0.7753 -0.5425 -0.3234 Baa -0.0291 -3.903 -1.393 -1.302 0.0149 0.3469 0.9378 9 C(13) Bbb -0.0238 -3.198 -1.141 -1.067 0.6929 -0.6797 0.2405 Bcc 0.0529 7.101 2.534 2.369 0.7209 0.6462 -0.2505 Baa -0.0067 -3.557 -1.269 -1.187 0.0141 0.7756 0.6311 10 H(1) Bbb -0.0027 -1.414 -0.505 -0.472 0.7026 -0.4567 0.5457 Bcc 0.0093 4.971 1.774 1.658 0.7114 0.4357 -0.5514 Baa -0.0046 -0.616 -0.220 -0.206 0.1016 -0.5595 0.8226 11 C(13) Bbb -0.0035 -0.469 -0.167 -0.156 0.3650 0.7902 0.4924 Bcc 0.0081 1.085 0.387 0.362 0.9255 -0.2502 -0.2845 Baa -0.0025 -1.317 -0.470 -0.439 0.2102 -0.4925 0.8445 12 H(1) Bbb -0.0013 -0.719 -0.257 -0.240 0.2461 0.8627 0.4418 Bcc 0.0038 2.036 0.727 0.679 0.9462 -0.1150 -0.3026 Baa -0.0018 -0.972 -0.347 -0.324 0.1821 -0.1140 0.9767 13 H(1) Bbb -0.0011 -0.565 -0.202 -0.188 -0.1709 0.9745 0.1456 Bcc 0.0029 1.537 0.548 0.513 0.9683 0.1934 -0.1579 Baa -0.0020 -1.075 -0.384 -0.359 -0.1131 0.4027 0.9083 14 H(1) Bbb -0.0017 -0.891 -0.318 -0.297 0.2293 0.9001 -0.3705 Bcc 0.0037 1.966 0.702 0.656 0.9668 -0.1663 0.1941 Baa -0.5333 38.587 13.769 12.871 0.0273 0.9711 0.2370 15 O(17) Bbb -0.0548 3.968 1.416 1.324 -0.0694 -0.2346 0.9696 Bcc 0.5881 -42.555 -15.185 -14.195 0.9972 -0.0429 0.0610 Baa -0.4541 32.858 11.725 10.960 -0.4696 -0.0544 0.8812 16 O(17) Bbb -0.4274 30.926 11.035 10.316 0.8164 0.3531 0.4569 Bcc 0.8815 -63.784 -22.760 -21.276 -0.3360 0.9340 -0.1215 Baa -0.0340 -18.166 -6.482 -6.059 -0.2589 0.1559 0.9533 17 H(1) Bbb 0.0015 0.806 0.288 0.269 -0.5942 0.7524 -0.2844 Bcc 0.0325 17.360 6.194 5.791 0.7615 0.6400 0.1022 Baa -0.0087 -4.641 -1.656 -1.548 -0.3847 0.1936 0.9025 18 H(1) Bbb -0.0059 -3.128 -1.116 -1.043 0.4395 0.8982 -0.0053 Bcc 0.0146 7.768 2.772 2.591 0.8117 -0.3946 0.4306 Baa -0.0111 0.804 0.287 0.268 -0.4361 0.7664 0.4716 19 O(17) Bbb -0.0103 0.745 0.266 0.248 0.3843 -0.3153 0.8677 Bcc 0.0214 -1.548 -0.553 -0.517 0.8137 0.5596 -0.1571 Baa -0.0337 2.437 0.870 0.813 -0.2582 -0.0451 0.9650 20 O(17) Bbb -0.0302 2.186 0.780 0.729 0.7349 -0.6575 0.1660 Bcc 0.0639 -4.623 -1.650 -1.542 0.6271 0.7521 0.2029 --------------------------------------------------------------------------------- 1\1\GINC-NODE234\FOpt\UwB97XD\Aug-CC-pVTZ\C5H11O4(2)\ROOT\15-Nov-2017\ 0\\# opt=modredundant freq int=ultrafine wb97xd/aug-cc-pvtz\\Titel\\0, 2\C,-2.0084303679,-1.039979465,1.0773528107\H,-2.3405734137,-2.0844993 635,1.0828283134\H,-1.5440494314,-0.8560087941,2.0493990697\H,-2.88651 63119,-0.4059062472,0.9781509532\C,-1.0602090509,-0.7856284454,-0.0405 885785\H,-0.1569602253,1.3549532699,1.506471196\C,0.3664111557,-1.2266 408915,-0.0349181534\H,0.5158043878,-1.9846145488,-0.8135522536\C,1.39 30826733,-0.1181363416,-0.2970854752\H,1.1103272941,0.4385425896,-1.19 36953191\C,2.7968300742,-0.6730153935,-0.4480155798\H,2.8320440005,-1. 3600112106,-1.2920988695\H,3.5085104054,0.1312917677,-0.6220709308\H,3 .0960065098,-1.2151384403,0.4496083983\O,-1.4839031368,-0.1986056397,- 1.1514045778\O,-2.0101220262,1.1735993747,-0.8710297187\H,-1.179980783 9,1.6243078046,-0.6572179993\H,0.6011960838,-1.7055650545,0.918080879\ O,1.4897388931,0.8045619573,0.7872856265\O,0.3660262703,1.677456072,0. 7647202091\\Version=EM64L-G09RevD.01\State=2-A\HF=-497.8477394\S2=0.76 1804\S2-1=0.\S2A=0.750076\RMSD=8.456e-09\RMSF=2.111e-03\Dipole=0.57139 94,-0.8246622,0.6641169\Quadrupole=-1.8485329,0.9036382,0.9448947,-0.5 488543,-5.7207,0.1507147\PG=C01 [X(C5H11O4)]\\@ EVERYTHING'S GOT A MORAL, IF ONLY YOU CAN FIND IT. -- LEWIS CARROL, ALICE IN WONDERLAND Job cpu time: 4 days 23 hours 24 minutes 8.1 seconds. File lengths (MBytes): RWF= 472 Int= 0 D2E= 0 Chk= 39 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 15 15:45:49 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-avtz-15-b69.chk" ----- Titel ----- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. C,0,-2.0084303679,-1.039979465,1.0773528107 H,0,-2.3405734137,-2.0844993635,1.0828283134 H,0,-1.5440494314,-0.8560087941,2.0493990697 H,0,-2.8865163119,-0.4059062472,0.9781509532 C,0,-1.0602090509,-0.7856284454,-0.0405885785 H,0,-0.1569602253,1.3549532699,1.506471196 C,0,0.3664111557,-1.2266408915,-0.0349181534 H,0,0.5158043878,-1.9846145488,-0.8135522536 C,0,1.3930826733,-0.1181363416,-0.2970854752 H,0,1.1103272941,0.4385425896,-1.1936953191 C,0,2.7968300742,-0.6730153935,-0.4480155798 H,0,2.8320440005,-1.3600112106,-1.2920988695 H,0,3.5085104054,0.1312917677,-0.6220709308 H,0,3.0960065098,-1.2151384403,0.4496083983 O,0,-1.4839031368,-0.1986056397,-1.1514045778 O,0,-2.0101220262,1.1735993747,-0.8710297187 H,0,-1.1799807839,1.6243078046,-0.6572179993 H,0,0.6011960838,-1.7055650545,0.918080879 O,0,1.4897388931,0.8045619573,0.7872856265 O,0,0.3660262703,1.677456072,0.7647202091 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0961 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0929 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0876 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.4878 calculate D2E/DX2 analytically ! ! R5 R(5,7) 1.4932 calculate D2E/DX2 analytically ! ! R6 R(5,15) 1.3259 calculate D2E/DX2 analytically ! ! R7 R(6,20) 0.9632 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0969 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.5335 calculate D2E/DX2 analytically ! ! R10 R(7,18) 1.0921 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.0926 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.517 calculate D2E/DX2 analytically ! ! R13 R(9,19) 1.4271 calculate D2E/DX2 analytically ! ! R14 R(11,12) 1.0889 calculate D2E/DX2 analytically ! ! R15 R(11,13) 1.088 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.0905 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.4961 frozen, calculate D2E/DX2 analyt! ! R18 R(16,17) 0.9685 calculate D2E/DX2 analytically ! ! R19 R(19,20) 1.4231 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 106.5433 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 108.1422 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 111.0877 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 109.0287 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 111.6376 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 110.2635 calculate D2E/DX2 analytically ! ! A7 A(1,5,7) 123.7483 calculate D2E/DX2 analytically ! ! A8 A(1,5,15) 120.1016 calculate D2E/DX2 analytically ! ! A9 A(7,5,15) 116.0549 calculate D2E/DX2 analytically ! ! A10 A(5,7,8) 109.3609 calculate D2E/DX2 analytically ! ! A11 A(5,7,9) 115.1819 calculate D2E/DX2 analytically ! ! A12 A(5,7,18) 109.7685 calculate D2E/DX2 analytically ! ! A13 A(8,7,9) 106.6772 calculate D2E/DX2 analytically ! ! A14 A(8,7,18) 106.6861 calculate D2E/DX2 analytically ! ! A15 A(9,7,18) 108.7993 calculate D2E/DX2 analytically ! ! A16 A(7,9,10) 109.593 calculate D2E/DX2 analytically ! ! A17 A(7,9,11) 111.8473 calculate D2E/DX2 analytically ! ! A18 A(7,9,19) 112.5083 calculate D2E/DX2 analytically ! ! A19 A(10,9,11) 110.1329 calculate D2E/DX2 analytically ! ! A20 A(10,9,19) 108.1591 calculate D2E/DX2 analytically ! ! A21 A(11,9,19) 104.4436 calculate D2E/DX2 analytically ! ! A22 A(9,11,12) 109.7447 calculate D2E/DX2 analytically ! ! A23 A(9,11,13) 110.5373 calculate D2E/DX2 analytically ! ! A24 A(9,11,14) 110.7215 calculate D2E/DX2 analytically ! ! A25 A(12,11,13) 108.7384 calculate D2E/DX2 analytically ! ! A26 A(12,11,14) 108.3946 calculate D2E/DX2 analytically ! ! A27 A(13,11,14) 108.6477 calculate D2E/DX2 analytically ! ! A28 A(5,15,16) 111.1893 calculate D2E/DX2 analytically ! ! A29 A(15,16,17) 99.597 calculate D2E/DX2 analytically ! ! A30 A(9,19,20) 109.333 calculate D2E/DX2 analytically ! ! A31 A(6,20,19) 102.1904 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,7) -75.6834 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,15) 100.6236 calculate D2E/DX2 analytically ! ! D3 D(3,1,5,7) 43.0858 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,15) -140.6072 calculate D2E/DX2 analytically ! ! D5 D(4,1,5,7) 164.4416 calculate D2E/DX2 analytically ! ! D6 D(4,1,5,15) -19.2514 calculate D2E/DX2 analytically ! ! D7 D(1,5,7,8) 113.9055 calculate D2E/DX2 analytically ! ! D8 D(1,5,7,9) -126.0056 calculate D2E/DX2 analytically ! ! D9 D(1,5,7,18) -2.8182 calculate D2E/DX2 analytically ! ! D10 D(15,5,7,8) -62.5383 calculate D2E/DX2 analytically ! ! D11 D(15,5,7,9) 57.5506 calculate D2E/DX2 analytically ! ! D12 D(15,5,7,18) -179.262 calculate D2E/DX2 analytically ! ! D13 D(1,5,15,16) 61.1313 calculate D2E/DX2 analytically ! ! D14 D(7,5,15,16) -122.2864 calculate D2E/DX2 analytically ! ! D15 D(5,7,9,10) -50.393 calculate D2E/DX2 analytically ! ! D16 D(5,7,9,11) -172.8274 calculate D2E/DX2 analytically ! ! D17 D(5,7,9,19) 69.9774 calculate D2E/DX2 analytically ! ! D18 D(8,7,9,10) 71.1593 calculate D2E/DX2 analytically ! ! D19 D(8,7,9,11) -51.2751 calculate D2E/DX2 analytically ! ! D20 D(8,7,9,19) -168.4704 calculate D2E/DX2 analytically ! ! D21 D(18,7,9,10) -174.0939 calculate D2E/DX2 analytically ! ! D22 D(18,7,9,11) 63.4717 calculate D2E/DX2 analytically ! ! D23 D(18,7,9,19) -53.7235 calculate D2E/DX2 analytically ! ! D24 D(7,9,11,12) 60.6941 calculate D2E/DX2 analytically ! ! D25 D(7,9,11,13) -179.3757 calculate D2E/DX2 analytically ! ! D26 D(7,9,11,14) -58.9258 calculate D2E/DX2 analytically ! ! D27 D(10,9,11,12) -61.4315 calculate D2E/DX2 analytically ! ! D28 D(10,9,11,13) 58.4987 calculate D2E/DX2 analytically ! ! D29 D(10,9,11,14) 178.9486 calculate D2E/DX2 analytically ! ! D30 D(19,9,11,12) -177.3567 calculate D2E/DX2 analytically ! ! D31 D(19,9,11,13) -57.4265 calculate D2E/DX2 analytically ! ! D32 D(19,9,11,14) 63.0234 calculate D2E/DX2 analytically ! ! D33 D(7,9,19,20) -76.1083 calculate D2E/DX2 analytically ! ! D34 D(10,9,19,20) 45.0851 calculate D2E/DX2 analytically ! ! D35 D(11,9,19,20) 162.3783 calculate D2E/DX2 analytically ! ! D36 D(5,15,16,17) 70.0898 calculate D2E/DX2 analytically ! ! D37 D(9,19,20,6) 106.5024 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 6 0 -2.008430 -1.039979 1.077353 2 1 0 -2.340573 -2.084499 1.082828 3 1 0 -1.544049 -0.856009 2.049399 4 1 0 -2.886516 -0.405906 0.978151 5 6 0 -1.060209 -0.785628 -0.040589 6 1 0 -0.156960 1.354953 1.506471 7 6 0 0.366411 -1.226641 -0.034918 8 1 0 0.515804 -1.984615 -0.813552 9 6 0 1.393083 -0.118136 -0.297085 10 1 0 1.110327 0.438543 -1.193695 11 6 0 2.796830 -0.673015 -0.448016 12 1 0 2.832044 -1.360011 -1.292099 13 1 0 3.508510 0.131292 -0.622071 14 1 0 3.096007 -1.215138 0.449608 15 8 0 -1.483903 -0.198606 -1.151405 16 8 0 -2.010122 1.173599 -0.871030 17 1 0 -1.179981 1.624308 -0.657218 18 1 0 0.601196 -1.705565 0.918081 19 8 0 1.489739 0.804562 0.787286 20 8 0 0.366026 1.677456 0.764720 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096071 0.000000 3 H 1.092872 1.754394 0.000000 4 H 1.087623 1.768244 1.775495 0.000000 5 C 1.487821 2.142070 2.146416 2.125422 0.000000 6 H 3.057415 4.096032 2.665922 3.290931 2.791298 7 C 2.629042 3.051728 2.851597 3.504490 1.493241 8 H 3.292358 3.430034 3.703139 4.156718 2.125761 9 C 3.782746 4.439700 3.831082 4.474819 2.555382 10 H 4.131626 4.843244 4.386256 4.626529 2.745811 11 C 5.054893 5.543346 5.011367 5.865639 3.880133 12 H 5.398788 5.737694 5.528998 6.226258 4.128659 13 H 5.890378 6.482915 5.799989 6.614050 4.695962 14 H 5.145874 5.541945 4.921222 6.060098 4.207006 15 O 2.439344 3.046683 3.268171 2.558379 1.325905 16 O 2.948920 3.813393 3.586842 2.585029 2.330352 17 H 3.285345 4.257932 3.689213 3.115841 2.490456 18 H 2.697874 2.970647 2.569768 3.722480 2.127345 19 O 3.965307 4.806799 3.681616 4.544587 3.117101 20 O 3.622187 4.645340 3.423044 3.868460 2.957948 6 7 8 9 10 6 H 0.000000 7 C 3.051955 0.000000 8 H 4.121630 1.096865 0.000000 9 C 2.797399 1.533482 2.126052 0.000000 10 H 3.120373 2.160790 2.523818 1.092589 0.000000 11 C 4.081367 2.526675 2.656499 1.516963 2.153112 12 H 4.912960 2.770855 2.446242 2.145440 2.491744 13 H 4.411770 3.472970 3.670152 2.154731 2.484440 14 H 4.278332 2.772290 2.974073 2.158915 3.062357 15 O 3.352406 2.393128 2.702370 3.002230 2.671662 16 O 3.019869 3.479676 4.044493 3.685077 3.222053 17 H 2.408459 3.302498 3.990545 3.128332 2.634266 18 H 3.207456 1.092108 1.756051 2.150266 3.052214 19 O 1.879302 2.462452 3.360169 1.427086 2.049929 20 O 0.963181 3.012175 3.990506 2.325173 2.433985 11 12 13 14 15 11 C 0.000000 12 H 1.088889 0.000000 13 H 1.087977 1.769330 0.000000 14 H 1.090474 1.767543 1.769613 0.000000 15 O 4.364000 4.471695 5.031224 4.957031 0.000000 16 O 5.166790 5.481154 5.621716 5.789879 1.496149 17 H 4.597443 5.040394 4.920598 5.250865 1.913009 18 H 2.784455 3.159270 3.768101 2.585356 3.301717 19 O 2.327593 3.288008 2.552453 2.602559 3.688823 20 O 3.592249 4.420176 3.766832 3.989886 3.257818 16 17 18 19 20 16 O 0.000000 17 H 0.968498 0.000000 18 H 4.278959 4.091725 0.000000 19 O 3.890402 3.144197 2.665962 0.000000 20 O 2.928418 2.101159 3.394651 1.423089 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 6 0 -1.956699 -0.993393 1.174512 2 1 0 -2.264753 -2.042456 1.251583 3 1 0 -1.479483 -0.738634 2.124107 4 1 0 -2.850658 -0.386000 1.052700 5 6 0 -1.034500 -0.789349 0.024935 6 1 0 -0.153091 1.463363 1.417684 7 6 0 0.401696 -1.198097 0.030864 8 1 0 0.554534 -2.000118 -0.701609 9 6 0 1.397975 -0.086275 -0.319630 10 1 0 1.086731 0.406657 -1.243696 11 6 0 2.811133 -0.618981 -0.462416 12 1 0 2.847058 -1.356773 -1.262450 13 1 0 3.501062 0.188029 -0.699958 14 1 0 3.138476 -1.096970 0.461437 15 8 0 -1.491114 -0.282666 -1.112079 16 8 0 -2.043481 1.092722 -0.907968 17 1 0 -1.220189 1.573876 -0.738647 18 1 0 0.664213 -1.610941 1.007257 19 8 0 1.492741 0.904667 0.702930 20 8 0 0.349164 1.749845 0.647368 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2432563 1.1197524 0.9869184 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 508.1450920895 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 508.1328088585 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.48D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-ss-avtz-15-b69.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 = 0.7618 S= 0.5059 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) = -497.847739351 A.U. after 1 cycles NFock= 1 Conv=0.43D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7618 S= 0.5059 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7618, after 0.7501 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 0.63083351D+02 **** Warning!!: The largest beta MO coefficient is 0.61875769D+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= 6.99D+01 1.30D+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= 7.50D+00 2.92D-01. 60 vectors produced by pass 2 Test12= 7.31D-14 1.59D-09 XBig12= 4.12D-01 8.41D-02. 60 vectors produced by pass 3 Test12= 7.31D-14 1.59D-09 XBig12= 8.67D-03 1.38D-02. 60 vectors produced by pass 4 Test12= 7.31D-14 1.59D-09 XBig12= 1.29D-04 1.15D-03. 60 vectors produced by pass 5 Test12= 7.31D-14 1.59D-09 XBig12= 1.56D-06 9.49D-05. 60 vectors produced by pass 6 Test12= 7.31D-14 1.59D-09 XBig12= 1.99D-08 1.08D-05. 48 vectors produced by pass 7 Test12= 7.31D-14 1.59D-09 XBig12= 2.34D-10 1.39D-06. 8 vectors produced by pass 8 Test12= 7.31D-14 1.59D-09 XBig12= 2.94D-12 1.29D-07. 3 vectors produced by pass 9 Test12= 7.31D-14 1.59D-09 XBig12= 7.21D-14 1.38D-08. 2 vectors produced by pass 10 Test12= 7.31D-14 1.59D-09 XBig12= 4.15D-15 3.40D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 481 with 63 vectors. Isotropic polarizability for W= 0.000000 86.56 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 -- -19.32873 -19.32593 -19.31992 -19.29208 -10.35642 Alpha occ. eigenvalues -- -10.35226 -10.30338 -10.29195 -10.29054 -1.25238 Alpha occ. eigenvalues -- -1.22222 -1.04638 -1.03377 -0.89883 -0.85655 Alpha occ. eigenvalues -- -0.81094 -0.71060 -0.68416 -0.65523 -0.60189 Alpha occ. eigenvalues -- -0.58731 -0.58132 -0.57123 -0.54355 -0.52339 Alpha occ. eigenvalues -- -0.51296 -0.50379 -0.49299 -0.48329 -0.47910 Alpha occ. eigenvalues -- -0.45253 -0.45058 -0.41031 -0.39910 -0.37490 Alpha occ. eigenvalues -- -0.37008 -0.26108 Alpha virt. eigenvalues -- 0.02616 0.03143 0.03748 0.04205 0.05046 Alpha virt. eigenvalues -- 0.05397 0.05534 0.06188 0.06617 0.07666 Alpha virt. eigenvalues -- 0.07860 0.08613 0.08996 0.09304 0.10727 Alpha virt. eigenvalues -- 0.10935 0.11335 0.11941 0.12418 0.12784 Alpha virt. eigenvalues -- 0.13114 0.13572 0.13930 0.14255 0.14763 Alpha virt. eigenvalues -- 0.14936 0.15037 0.15606 0.17383 0.17538 Alpha virt. eigenvalues -- 0.18113 0.18831 0.19309 0.20263 0.20795 Alpha virt. eigenvalues -- 0.21184 0.21696 0.21918 0.22208 0.23210 Alpha virt. eigenvalues -- 0.23365 0.23632 0.24425 0.24908 0.25198 Alpha virt. eigenvalues -- 0.25909 0.26202 0.26884 0.27390 0.27867 Alpha virt. eigenvalues -- 0.28134 0.28755 0.28957 0.29742 0.30173 Alpha virt. eigenvalues -- 0.30882 0.31528 0.32104 0.33087 0.33351 Alpha virt. eigenvalues -- 0.33554 0.33929 0.34341 0.35136 0.35308 Alpha virt. eigenvalues -- 0.35494 0.35962 0.37235 0.37759 0.38171 Alpha virt. eigenvalues -- 0.38438 0.39431 0.39626 0.40047 0.40770 Alpha virt. eigenvalues -- 0.41196 0.41462 0.41568 0.42046 0.42332 Alpha virt. eigenvalues -- 0.42536 0.43024 0.43372 0.43924 0.44530 Alpha virt. eigenvalues -- 0.45163 0.45450 0.45985 0.46466 0.47408 Alpha virt. eigenvalues -- 0.47780 0.48064 0.48700 0.49460 0.49707 Alpha virt. eigenvalues -- 0.50175 0.50821 0.51469 0.51869 0.52254 Alpha virt. eigenvalues -- 0.52577 0.53672 0.54161 0.54615 0.54998 Alpha virt. eigenvalues -- 0.55179 0.55433 0.56345 0.57093 0.57567 Alpha virt. eigenvalues -- 0.58177 0.59207 0.59321 0.59554 0.60823 Alpha virt. eigenvalues -- 0.61787 0.62476 0.63104 0.64088 0.64128 Alpha virt. eigenvalues -- 0.65405 0.65553 0.67349 0.68113 0.68229 Alpha virt. eigenvalues -- 0.69810 0.69972 0.70740 0.71954 0.72239 Alpha virt. eigenvalues -- 0.73531 0.74551 0.75187 0.75724 0.76004 Alpha virt. eigenvalues -- 0.76260 0.76947 0.77740 0.79129 0.79480 Alpha virt. eigenvalues -- 0.80863 0.81464 0.81861 0.82418 0.83382 Alpha virt. eigenvalues -- 0.83596 0.84311 0.85010 0.85834 0.86153 Alpha virt. eigenvalues -- 0.86537 0.86854 0.87579 0.87853 0.89273 Alpha virt. eigenvalues -- 0.90000 0.90214 0.90592 0.91243 0.92071 Alpha virt. eigenvalues -- 0.92302 0.92626 0.93452 0.94713 0.95039 Alpha virt. eigenvalues -- 0.95879 0.96328 0.96641 0.97867 0.98425 Alpha virt. eigenvalues -- 0.99139 0.99825 1.00405 1.01052 1.01339 Alpha virt. eigenvalues -- 1.01748 1.03140 1.03595 1.04190 1.04820 Alpha virt. eigenvalues -- 1.05435 1.06028 1.06420 1.07342 1.07723 Alpha virt. eigenvalues -- 1.09221 1.09310 1.09757 1.09900 1.10133 Alpha virt. eigenvalues -- 1.11396 1.12575 1.12955 1.13176 1.13817 Alpha virt. eigenvalues -- 1.15120 1.15836 1.17154 1.17760 1.17849 Alpha virt. eigenvalues -- 1.18697 1.19543 1.19748 1.20799 1.21417 Alpha virt. eigenvalues -- 1.22989 1.23407 1.23984 1.25104 1.25174 Alpha virt. eigenvalues -- 1.25925 1.27371 1.27486 1.28566 1.29292 Alpha virt. eigenvalues -- 1.29972 1.30132 1.31268 1.32567 1.33188 Alpha virt. eigenvalues -- 1.34037 1.34235 1.35340 1.36558 1.36793 Alpha virt. eigenvalues -- 1.37477 1.38890 1.39417 1.40498 1.41760 Alpha virt. eigenvalues -- 1.42184 1.43260 1.43855 1.44132 1.45273 Alpha virt. eigenvalues -- 1.45958 1.47538 1.48357 1.48385 1.49741 Alpha virt. eigenvalues -- 1.50228 1.51047 1.51409 1.51863 1.52565 Alpha virt. eigenvalues -- 1.54315 1.54885 1.54996 1.56001 1.56431 Alpha virt. eigenvalues -- 1.57683 1.58238 1.59323 1.59638 1.60084 Alpha virt. eigenvalues -- 1.60546 1.61224 1.61477 1.62129 1.62281 Alpha virt. eigenvalues -- 1.64149 1.64763 1.65166 1.66108 1.67357 Alpha virt. eigenvalues -- 1.67495 1.68738 1.69510 1.70268 1.70688 Alpha virt. eigenvalues -- 1.71806 1.72401 1.72663 1.73330 1.73953 Alpha virt. eigenvalues -- 1.75232 1.77004 1.77944 1.79011 1.79737 Alpha virt. eigenvalues -- 1.80755 1.82077 1.82495 1.83553 1.84151 Alpha virt. eigenvalues -- 1.85268 1.85850 1.86354 1.87031 1.88167 Alpha virt. eigenvalues -- 1.89707 1.90621 1.91739 1.92787 1.93493 Alpha virt. eigenvalues -- 1.95229 1.96246 1.97951 1.98469 2.00160 Alpha virt. eigenvalues -- 2.00956 2.01688 2.02264 2.04102 2.04676 Alpha virt. eigenvalues -- 2.05795 2.06330 2.07263 2.08278 2.09060 Alpha virt. eigenvalues -- 2.10174 2.10770 2.12714 2.13366 2.14311 Alpha virt. eigenvalues -- 2.15302 2.15662 2.16646 2.16954 2.19088 Alpha virt. eigenvalues -- 2.21401 2.22346 2.24076 2.24218 2.25688 Alpha virt. eigenvalues -- 2.26604 2.29017 2.30006 2.31168 2.31821 Alpha virt. eigenvalues -- 2.34830 2.35094 2.36699 2.37973 2.39000 Alpha virt. eigenvalues -- 2.40336 2.41170 2.42142 2.43955 2.45775 Alpha virt. eigenvalues -- 2.47648 2.49190 2.50202 2.50430 2.52073 Alpha virt. eigenvalues -- 2.53704 2.55081 2.56673 2.58389 2.59931 Alpha virt. eigenvalues -- 2.61670 2.62036 2.64996 2.66403 2.67193 Alpha virt. eigenvalues -- 2.68829 2.69647 2.71206 2.73272 2.74062 Alpha virt. eigenvalues -- 2.76143 2.77738 2.79174 2.80608 2.82021 Alpha virt. eigenvalues -- 2.83865 2.85371 2.88190 2.89016 2.91798 Alpha virt. eigenvalues -- 2.92428 2.94664 2.95669 2.98533 3.00898 Alpha virt. eigenvalues -- 3.01969 3.05104 3.07383 3.08241 3.10122 Alpha virt. eigenvalues -- 3.11029 3.14276 3.17454 3.17778 3.19294 Alpha virt. eigenvalues -- 3.21468 3.22316 3.23633 3.23910 3.25257 Alpha virt. eigenvalues -- 3.27988 3.29475 3.29783 3.31574 3.33375 Alpha virt. eigenvalues -- 3.34827 3.36550 3.37776 3.38953 3.40335 Alpha virt. eigenvalues -- 3.41878 3.42567 3.44875 3.46157 3.48016 Alpha virt. eigenvalues -- 3.48845 3.49396 3.49690 3.50829 3.51668 Alpha virt. eigenvalues -- 3.53425 3.54360 3.56248 3.57952 3.59958 Alpha virt. eigenvalues -- 3.60363 3.62355 3.63632 3.65851 3.66185 Alpha virt. eigenvalues -- 3.66467 3.68104 3.69125 3.71605 3.73203 Alpha virt. eigenvalues -- 3.73403 3.75113 3.75943 3.77823 3.79089 Alpha virt. eigenvalues -- 3.80269 3.83059 3.84508 3.85305 3.87156 Alpha virt. eigenvalues -- 3.88219 3.89138 3.90034 3.90974 3.92086 Alpha virt. eigenvalues -- 3.92811 3.94661 3.96273 3.97272 3.98781 Alpha virt. eigenvalues -- 4.00866 4.01214 4.02318 4.02574 4.05163 Alpha virt. eigenvalues -- 4.05683 4.06109 4.10034 4.11547 4.12035 Alpha virt. eigenvalues -- 4.12934 4.14856 4.15562 4.15851 4.17272 Alpha virt. eigenvalues -- 4.18149 4.19755 4.22601 4.23957 4.24371 Alpha virt. eigenvalues -- 4.25946 4.28520 4.29394 4.31725 4.32409 Alpha virt. eigenvalues -- 4.34321 4.36214 4.37114 4.38762 4.39958 Alpha virt. eigenvalues -- 4.40770 4.41685 4.43691 4.44912 4.46746 Alpha virt. eigenvalues -- 4.48356 4.50130 4.51334 4.52274 4.55007 Alpha virt. eigenvalues -- 4.55820 4.56201 4.58200 4.59292 4.60161 Alpha virt. eigenvalues -- 4.60747 4.63181 4.64247 4.65488 4.65956 Alpha virt. eigenvalues -- 4.68713 4.70266 4.70515 4.74554 4.75747 Alpha virt. eigenvalues -- 4.76969 4.77784 4.81309 4.82253 4.85447 Alpha virt. eigenvalues -- 4.86210 4.87709 4.91244 4.92446 4.95070 Alpha virt. eigenvalues -- 4.96161 4.97444 4.99347 5.00478 5.01470 Alpha virt. eigenvalues -- 5.02930 5.03451 5.07038 5.08214 5.09745 Alpha virt. eigenvalues -- 5.11049 5.12274 5.14858 5.16179 5.17729 Alpha virt. eigenvalues -- 5.19411 5.20158 5.21055 5.21688 5.23444 Alpha virt. eigenvalues -- 5.25307 5.25938 5.26942 5.30059 5.31143 Alpha virt. eigenvalues -- 5.34254 5.36267 5.38440 5.40020 5.42513 Alpha virt. eigenvalues -- 5.44826 5.47945 5.50670 5.52602 5.54834 Alpha virt. eigenvalues -- 5.55577 5.57726 5.60524 5.64059 5.65832 Alpha virt. eigenvalues -- 5.68460 5.76968 5.79462 5.83410 5.84347 Alpha virt. eigenvalues -- 5.88789 5.89663 5.92572 5.93590 5.95954 Alpha virt. eigenvalues -- 5.98910 6.03166 6.06195 6.08412 6.10784 Alpha virt. eigenvalues -- 6.18070 6.26391 6.31210 6.34400 6.38706 Alpha virt. eigenvalues -- 6.41767 6.44138 6.48068 6.49561 6.52262 Alpha virt. eigenvalues -- 6.52699 6.55360 6.56057 6.57513 6.60419 Alpha virt. eigenvalues -- 6.63329 6.64052 6.66105 6.70224 6.72340 Alpha virt. eigenvalues -- 6.75263 6.76319 6.79694 6.83711 6.89138 Alpha virt. eigenvalues -- 6.91072 6.93430 6.95525 6.96140 6.99629 Alpha virt. eigenvalues -- 7.00741 7.01488 7.02633 7.04802 7.06233 Alpha virt. eigenvalues -- 7.09362 7.13512 7.15380 7.19689 7.22003 Alpha virt. eigenvalues -- 7.22322 7.27458 7.28498 7.36787 7.44144 Alpha virt. eigenvalues -- 7.46594 7.55873 7.60547 7.70295 7.76476 Alpha virt. eigenvalues -- 7.77098 7.85232 8.06782 8.23512 8.32424 Alpha virt. eigenvalues -- 8.42013 14.72778 15.06748 15.62805 16.08751 Alpha virt. eigenvalues -- 16.67521 17.30320 17.71402 18.19122 19.96475 Beta occ. eigenvalues -- -19.32840 -19.32590 -19.31916 -19.28655 -10.35573 Beta occ. eigenvalues -- -10.34225 -10.30404 -10.29256 -10.29051 -1.25188 Beta occ. eigenvalues -- -1.21234 -1.03945 -1.02556 -0.89387 -0.85029 Beta occ. eigenvalues -- -0.80891 -0.70666 -0.66920 -0.65454 -0.59074 Beta occ. eigenvalues -- -0.58197 -0.57376 -0.56724 -0.53282 -0.51764 Beta occ. eigenvalues -- -0.50817 -0.49794 -0.49076 -0.47841 -0.47630 Beta occ. eigenvalues -- -0.45157 -0.44677 -0.40771 -0.38983 -0.37053 Beta occ. eigenvalues -- -0.36344 Beta virt. eigenvalues -- 0.00652 0.02840 0.03354 0.04031 0.04392 Beta virt. eigenvalues -- 0.05342 0.05592 0.05865 0.06504 0.07108 Beta virt. eigenvalues -- 0.07972 0.08165 0.09170 0.09488 0.10149 Beta virt. eigenvalues -- 0.10933 0.11194 0.11519 0.12101 0.12551 Beta virt. eigenvalues -- 0.12941 0.13367 0.13799 0.14079 0.14425 Beta virt. eigenvalues -- 0.14960 0.15074 0.15251 0.15720 0.17588 Beta virt. eigenvalues -- 0.17778 0.18310 0.18980 0.19487 0.20512 Beta virt. eigenvalues -- 0.21017 0.21339 0.21892 0.22101 0.22458 Beta virt. eigenvalues -- 0.23491 0.23563 0.23862 0.24645 0.25203 Beta virt. eigenvalues -- 0.25487 0.26060 0.26341 0.27006 0.27705 Beta virt. eigenvalues -- 0.28118 0.28557 0.28934 0.29144 0.29875 Beta virt. eigenvalues -- 0.30606 0.31202 0.31714 0.32232 0.33322 Beta virt. eigenvalues -- 0.33471 0.33713 0.34098 0.34502 0.35373 Beta virt. eigenvalues -- 0.35558 0.35768 0.36194 0.37314 0.37966 Beta virt. eigenvalues -- 0.38370 0.38599 0.39615 0.40001 0.40275 Beta virt. eigenvalues -- 0.41110 0.41303 0.41631 0.41725 0.42213 Beta virt. eigenvalues -- 0.42493 0.42658 0.43337 0.43571 0.44321 Beta virt. eigenvalues -- 0.44688 0.45329 0.45625 0.46230 0.46626 Beta virt. eigenvalues -- 0.47509 0.47957 0.48266 0.48821 0.49644 Beta virt. eigenvalues -- 0.49829 0.50261 0.51041 0.51753 0.52049 Beta virt. eigenvalues -- 0.52343 0.52723 0.53754 0.54388 0.54863 Beta virt. eigenvalues -- 0.55195 0.55323 0.55736 0.56435 0.57326 Beta virt. eigenvalues -- 0.57747 0.58246 0.59299 0.59421 0.59957 Beta virt. eigenvalues -- 0.61018 0.61916 0.62591 0.63229 0.64223 Beta virt. eigenvalues -- 0.64316 0.65521 0.65720 0.67543 0.68182 Beta virt. eigenvalues -- 0.68339 0.69878 0.70141 0.70873 0.72060 Beta virt. eigenvalues -- 0.72362 0.73633 0.74625 0.75327 0.75807 Beta virt. eigenvalues -- 0.76071 0.76448 0.77011 0.77844 0.79204 Beta virt. eigenvalues -- 0.79595 0.80970 0.81581 0.82041 0.82522 Beta virt. eigenvalues -- 0.83503 0.83777 0.84458 0.85142 0.85942 Beta virt. eigenvalues -- 0.86246 0.86663 0.86969 0.87811 0.88020 Beta virt. eigenvalues -- 0.89452 0.90128 0.90359 0.90732 0.91374 Beta virt. eigenvalues -- 0.92154 0.92414 0.92893 0.93524 0.94797 Beta virt. eigenvalues -- 0.95110 0.95970 0.96421 0.96743 0.97960 Beta virt. eigenvalues -- 0.98482 0.99237 0.99945 1.00558 1.01144 Beta virt. eigenvalues -- 1.01487 1.01951 1.03220 1.03753 1.04301 Beta virt. eigenvalues -- 1.05044 1.05491 1.06187 1.06477 1.07515 Beta virt. eigenvalues -- 1.07798 1.09320 1.09604 1.09904 1.10019 Beta virt. eigenvalues -- 1.10149 1.11450 1.12651 1.13038 1.13257 Beta virt. eigenvalues -- 1.13854 1.15237 1.15959 1.17235 1.17881 Beta virt. eigenvalues -- 1.17969 1.18834 1.19673 1.19762 1.20857 Beta virt. eigenvalues -- 1.21517 1.23073 1.23450 1.24074 1.25119 Beta virt. eigenvalues -- 1.25224 1.25960 1.27446 1.27562 1.28642 Beta virt. eigenvalues -- 1.29345 1.30147 1.30330 1.31519 1.32605 Beta virt. eigenvalues -- 1.33261 1.34131 1.34408 1.35395 1.36627 Beta virt. eigenvalues -- 1.36925 1.37665 1.39141 1.39505 1.40753 Beta virt. eigenvalues -- 1.41869 1.42381 1.43347 1.44069 1.44239 Beta virt. eigenvalues -- 1.45437 1.46236 1.47664 1.48492 1.48529 Beta virt. eigenvalues -- 1.49797 1.50332 1.51148 1.51650 1.51996 Beta virt. eigenvalues -- 1.52771 1.54423 1.55001 1.55201 1.56098 Beta virt. eigenvalues -- 1.56564 1.57843 1.58369 1.59466 1.59686 Beta virt. eigenvalues -- 1.60192 1.60792 1.61335 1.61527 1.62269 Beta virt. eigenvalues -- 1.62396 1.64249 1.65042 1.65251 1.66383 Beta virt. eigenvalues -- 1.67519 1.67662 1.68894 1.69724 1.70396 Beta virt. eigenvalues -- 1.70838 1.71890 1.72596 1.72813 1.73522 Beta virt. eigenvalues -- 1.74049 1.75315 1.77312 1.78092 1.79166 Beta virt. eigenvalues -- 1.79837 1.80858 1.82148 1.82643 1.83744 Beta virt. eigenvalues -- 1.84332 1.85480 1.86081 1.86484 1.87238 Beta virt. eigenvalues -- 1.88330 1.89860 1.90771 1.91898 1.92930 Beta virt. eigenvalues -- 1.93599 1.95695 1.96477 1.98273 1.98642 Beta virt. eigenvalues -- 2.00321 2.01231 2.01984 2.02482 2.04265 Beta virt. eigenvalues -- 2.04967 2.05938 2.06500 2.07311 2.08375 Beta virt. eigenvalues -- 2.09349 2.10310 2.10941 2.12798 2.13468 Beta virt. eigenvalues -- 2.14400 2.15517 2.15867 2.16776 2.17172 Beta virt. eigenvalues -- 2.19273 2.21495 2.22527 2.24293 2.24383 Beta virt. eigenvalues -- 2.25833 2.26809 2.29190 2.30139 2.31344 Beta virt. eigenvalues -- 2.32144 2.35024 2.35347 2.36922 2.38182 Beta virt. eigenvalues -- 2.39198 2.40522 2.41393 2.42392 2.44159 Beta virt. eigenvalues -- 2.45936 2.47884 2.49311 2.50522 2.50672 Beta virt. eigenvalues -- 2.52282 2.53835 2.55333 2.56809 2.58534 Beta virt. eigenvalues -- 2.60164 2.61914 2.62341 2.65312 2.66607 Beta virt. eigenvalues -- 2.67329 2.69098 2.69795 2.71413 2.73553 Beta virt. eigenvalues -- 2.74198 2.76401 2.78086 2.79341 2.80857 Beta virt. eigenvalues -- 2.82217 2.84071 2.85501 2.88561 2.89192 Beta virt. eigenvalues -- 2.92150 2.92838 2.95113 2.96047 2.98988 Beta virt. eigenvalues -- 3.01168 3.02280 3.05832 3.07729 3.08564 Beta virt. eigenvalues -- 3.10680 3.11232 3.14584 3.17670 3.17952 Beta virt. eigenvalues -- 3.19725 3.21897 3.22780 3.24121 3.24281 Beta virt. eigenvalues -- 3.25475 3.28327 3.29749 3.30219 3.31720 Beta virt. eigenvalues -- 3.33950 3.35814 3.37648 3.38035 3.39248 Beta virt. eigenvalues -- 3.40651 3.42321 3.42761 3.45160 3.46498 Beta virt. eigenvalues -- 3.48383 3.48976 3.49783 3.50016 3.51480 Beta virt. eigenvalues -- 3.51899 3.53843 3.54981 3.56481 3.58298 Beta virt. eigenvalues -- 3.60196 3.60639 3.62714 3.64086 3.66523 Beta virt. eigenvalues -- 3.66732 3.66854 3.68529 3.69568 3.71888 Beta virt. eigenvalues -- 3.73419 3.73710 3.75881 3.76221 3.78284 Beta virt. eigenvalues -- 3.79666 3.81370 3.83877 3.84900 3.85746 Beta virt. eigenvalues -- 3.87808 3.88758 3.89313 3.90398 3.91289 Beta virt. eigenvalues -- 3.92432 3.93940 3.94891 3.96492 3.97648 Beta virt. eigenvalues -- 3.99481 4.01036 4.01767 4.02678 4.03093 Beta virt. eigenvalues -- 4.05325 4.05848 4.06487 4.10276 4.11760 Beta virt. eigenvalues -- 4.12375 4.13397 4.15148 4.15850 4.16439 Beta virt. eigenvalues -- 4.17777 4.18730 4.20125 4.23006 4.24096 Beta virt. eigenvalues -- 4.24734 4.26160 4.28741 4.29867 4.32244 Beta virt. eigenvalues -- 4.32874 4.34678 4.37033 4.37536 4.38977 Beta virt. eigenvalues -- 4.40214 4.41101 4.41957 4.43936 4.45111 Beta virt. eigenvalues -- 4.47014 4.48648 4.50477 4.51662 4.52496 Beta virt. eigenvalues -- 4.55204 4.56175 4.56427 4.58305 4.59678 Beta virt. eigenvalues -- 4.60435 4.61037 4.63314 4.64569 4.65785 Beta virt. eigenvalues -- 4.66230 4.69115 4.70430 4.70800 4.74867 Beta virt. eigenvalues -- 4.75936 4.77256 4.78023 4.81575 4.82659 Beta virt. eigenvalues -- 4.85693 4.86420 4.87970 4.91502 4.92685 Beta virt. eigenvalues -- 4.95166 4.96308 4.97622 4.99731 5.00818 Beta virt. eigenvalues -- 5.01577 5.03221 5.03763 5.07243 5.08424 Beta virt. eigenvalues -- 5.09888 5.11428 5.12505 5.15075 5.16544 Beta virt. eigenvalues -- 5.17848 5.19662 5.20437 5.21364 5.21991 Beta virt. eigenvalues -- 5.23600 5.25556 5.26329 5.27104 5.30173 Beta virt. eigenvalues -- 5.31337 5.34491 5.36536 5.38596 5.40176 Beta virt. eigenvalues -- 5.42739 5.44992 5.48349 5.50873 5.52748 Beta virt. eigenvalues -- 5.55146 5.55893 5.57848 5.60965 5.64141 Beta virt. eigenvalues -- 5.66135 5.68613 5.77313 5.79616 5.83561 Beta virt. eigenvalues -- 5.84433 5.88960 5.89968 5.92648 5.93695 Beta virt. eigenvalues -- 5.96084 5.99096 6.03414 6.06289 6.08711 Beta virt. eigenvalues -- 6.11162 6.18113 6.26588 6.31311 6.34887 Beta virt. eigenvalues -- 6.38847 6.41989 6.44396 6.48664 6.49905 Beta virt. eigenvalues -- 6.52355 6.52753 6.55497 6.56451 6.58130 Beta virt. eigenvalues -- 6.60597 6.63502 6.64166 6.66442 6.70331 Beta virt. eigenvalues -- 6.72517 6.75484 6.76482 6.79767 6.84210 Beta virt. eigenvalues -- 6.89710 6.91372 6.93641 6.95650 6.96645 Beta virt. eigenvalues -- 6.99824 7.01290 7.01985 7.02978 7.05623 Beta virt. eigenvalues -- 7.06425 7.09652 7.13815 7.15807 7.20151 Beta virt. eigenvalues -- 7.22347 7.22863 7.27722 7.29262 7.36899 Beta virt. eigenvalues -- 7.44671 7.46622 7.56466 7.60739 7.70662 Beta virt. eigenvalues -- 7.76716 7.77459 7.85252 8.07491 8.23578 Beta virt. eigenvalues -- 8.33189 8.42037 14.73179 15.06844 15.63573 Beta virt. eigenvalues -- 16.08820 16.68504 17.30350 17.71498 18.19164 Beta virt. eigenvalues -- 19.96804 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.186104 0.402974 0.348122 0.419536 -0.465190 0.009303 2 H 0.402974 0.397397 -0.007082 -0.001555 -0.033486 0.001998 3 H 0.348122 -0.007082 0.372104 -0.004350 0.017683 -0.000006 4 H 0.419536 -0.001555 -0.004350 0.343002 -0.048500 -0.001082 5 C -0.465190 -0.033486 0.017683 -0.048500 6.757302 -0.003609 6 H 0.009303 0.001998 -0.000006 -0.001082 -0.003609 0.562597 7 C 0.038881 -0.011582 -0.001635 -0.001066 -0.394996 0.019793 8 H -0.014676 0.007186 -0.001739 0.000371 -0.156810 0.001209 9 C -0.046798 0.003997 -0.000328 -0.002755 0.042178 -0.018744 10 H -0.002290 0.000203 -0.000017 -0.000319 0.018522 0.005824 11 C 0.004028 0.000061 0.001908 0.000193 -0.042399 -0.001025 12 H 0.000012 0.000000 -0.000225 0.000070 -0.002139 0.000134 13 H 0.000791 0.000018 0.000122 0.000066 -0.003813 -0.000104 14 H -0.000336 -0.000057 0.000650 -0.000104 0.006367 -0.001335 15 O 0.116654 -0.020324 -0.000713 0.003789 -0.582770 0.004968 16 O -0.039485 -0.001669 -0.002521 0.006984 -0.025727 0.002775 17 H -0.008944 0.000309 -0.000341 -0.002478 0.026908 -0.000566 18 H 0.019806 -0.006469 -0.006778 0.000391 -0.036768 0.003754 19 O 0.001163 -0.001518 0.002011 0.000950 0.012689 0.032495 20 O -0.003106 0.002156 -0.000736 -0.001433 -0.031075 0.188563 7 8 9 10 11 12 1 C 0.038881 -0.014676 -0.046798 -0.002290 0.004028 0.000012 2 H -0.011582 0.007186 0.003997 0.000203 0.000061 0.000000 3 H -0.001635 -0.001739 -0.000328 -0.000017 0.001908 -0.000225 4 H -0.001066 0.000371 -0.002755 -0.000319 0.000193 0.000070 5 C -0.394996 -0.156810 0.042178 0.018522 -0.042399 -0.002139 6 H 0.019793 0.001209 -0.018744 0.005824 -0.001025 0.000134 7 C 6.029138 0.410271 -0.094637 0.002250 0.058852 0.009226 8 H 0.410271 0.540464 0.014521 -0.009932 0.035447 -0.010429 9 C -0.094637 0.014521 5.757726 0.378923 -0.465970 0.001491 10 H 0.002250 -0.009932 0.378923 0.515971 -0.133117 -0.005543 11 C 0.058852 0.035447 -0.465970 -0.133117 6.463608 0.389982 12 H 0.009226 -0.010429 0.001491 -0.005543 0.389982 0.355498 13 H 0.004172 0.006435 -0.054142 -0.022332 0.445048 -0.004227 14 H -0.028592 0.005567 -0.037086 -0.004716 0.425020 -0.009059 15 O 0.106262 -0.005306 0.034120 0.007701 0.004666 -0.001369 16 O -0.035389 -0.004378 -0.002799 0.002850 -0.001114 -0.000025 17 H -0.008800 -0.001796 0.006188 0.003068 -0.000185 0.000139 18 H 0.421652 -0.099042 -0.098850 0.015156 -0.064641 0.002300 19 O 0.108455 -0.000787 -0.202642 -0.072440 0.055988 -0.010718 20 O -0.010716 -0.000191 -0.013460 -0.029692 -0.005815 0.002100 13 14 15 16 17 18 1 C 0.000791 -0.000336 0.116654 -0.039485 -0.008944 0.019806 2 H 0.000018 -0.000057 -0.020324 -0.001669 0.000309 -0.006469 3 H 0.000122 0.000650 -0.000713 -0.002521 -0.000341 -0.006778 4 H 0.000066 -0.000104 0.003789 0.006984 -0.002478 0.000391 5 C -0.003813 0.006367 -0.582770 -0.025727 0.026908 -0.036768 6 H -0.000104 -0.001335 0.004968 0.002775 -0.000566 0.003754 7 C 0.004172 -0.028592 0.106262 -0.035389 -0.008800 0.421652 8 H 0.006435 0.005567 -0.005306 -0.004378 -0.001796 -0.099042 9 C -0.054142 -0.037086 0.034120 -0.002799 0.006188 -0.098850 10 H -0.022332 -0.004716 0.007701 0.002850 0.003068 0.015156 11 C 0.445048 0.425020 0.004666 -0.001114 -0.000185 -0.064641 12 H -0.004227 -0.009059 -0.001369 -0.000025 0.000139 0.002300 13 H 0.394465 -0.009753 0.000523 -0.000167 -0.000212 -0.004572 14 H -0.009753 0.413364 0.000867 -0.000020 0.000065 -0.030962 15 O 0.000523 0.000867 9.202785 -0.195835 0.024488 -0.000598 16 O -0.000167 -0.000020 -0.195835 8.537229 0.187713 0.003133 17 H -0.000212 0.000065 0.024488 0.187713 0.485404 0.001883 18 H -0.004572 -0.030962 -0.000598 0.003133 0.001883 0.600352 19 O 0.021151 0.022639 0.011264 -0.002377 0.001655 0.015935 20 O -0.004876 -0.004296 -0.006853 -0.011767 -0.018843 -0.002430 19 20 1 C 0.001163 -0.003106 2 H -0.001518 0.002156 3 H 0.002011 -0.000736 4 H 0.000950 -0.001433 5 C 0.012689 -0.031075 6 H 0.032495 0.188563 7 C 0.108455 -0.010716 8 H -0.000787 -0.000191 9 C -0.202642 -0.013460 10 H -0.072440 -0.029692 11 C 0.055988 -0.005815 12 H -0.010718 0.002100 13 H 0.021151 -0.004876 14 H 0.022639 -0.004296 15 O 0.011264 -0.006853 16 O -0.002377 -0.011767 17 H 0.001655 -0.018843 18 H 0.015935 -0.002430 19 O 8.791872 -0.238724 20 O -0.238724 8.489740 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.012014 0.018719 -0.006993 0.011136 -0.132739 0.001164 2 H 0.018719 0.025938 -0.001397 0.000608 -0.012430 -0.000093 3 H -0.006993 -0.001397 0.013011 -0.001925 0.003170 -0.000254 4 H 0.011136 0.000608 -0.001925 0.003971 -0.012916 0.000353 5 C -0.132739 -0.012430 0.003170 -0.012916 1.156333 0.005296 6 H 0.001164 -0.000093 -0.000254 0.000353 0.005296 -0.001270 7 C 0.062449 0.004594 0.000703 0.005806 -0.165495 0.002303 8 H 0.010491 0.000061 0.000603 0.000655 -0.062500 0.000275 9 C -0.008938 -0.000745 0.000837 -0.000786 0.020851 -0.001725 10 H 0.001535 0.000111 -0.000045 0.000155 -0.010680 -0.000088 11 C -0.002477 -0.000052 -0.000021 -0.000145 0.007042 -0.000264 12 H 0.000156 0.000010 0.000010 0.000001 -0.000066 0.000011 13 H -0.000113 -0.000012 -0.000010 0.000000 0.000230 0.000006 14 H -0.000158 0.000034 -0.000062 -0.000015 0.000476 -0.000017 15 O 0.026404 -0.000275 -0.001714 0.010172 -0.026742 0.000352 16 O -0.026498 0.000297 0.000851 -0.007262 0.028564 -0.001298 17 H -0.001685 0.000165 0.000261 -0.000525 0.001494 0.000105 18 H -0.000814 -0.000227 0.000842 -0.000099 0.001996 -0.000565 19 O 0.002503 0.000064 -0.000568 0.000392 -0.001299 0.000119 20 O -0.004559 -0.000095 0.000587 -0.001045 -0.011229 -0.000139 7 8 9 10 11 12 1 C 0.062449 0.010491 -0.008938 0.001535 -0.002477 0.000156 2 H 0.004594 0.000061 -0.000745 0.000111 -0.000052 0.000010 3 H 0.000703 0.000603 0.000837 -0.000045 -0.000021 0.000010 4 H 0.005806 0.000655 -0.000786 0.000155 -0.000145 0.000001 5 C -0.165495 -0.062500 0.020851 -0.010680 0.007042 -0.000066 6 H 0.002303 0.000275 -0.001725 -0.000088 -0.000264 0.000011 7 C 0.043916 0.070392 -0.041402 0.012049 -0.011693 0.000341 8 H 0.070392 0.068917 -0.019349 0.005563 -0.006745 -0.000315 9 C -0.041402 -0.019349 0.077234 -0.004455 -0.005158 0.000890 10 H 0.012049 0.005563 -0.004455 -0.000214 -0.001814 0.000654 11 C -0.011693 -0.006745 -0.005158 -0.001814 0.017094 -0.001900 12 H 0.000341 -0.000315 0.000890 0.000654 -0.001900 -0.001902 13 H -0.000383 -0.000015 -0.002403 0.000964 0.001395 -0.000870 14 H -0.000814 -0.000068 -0.001419 -0.001127 0.001891 0.000870 15 O 0.011631 -0.002465 0.002978 -0.000839 0.000829 0.000030 16 O -0.033277 -0.003171 0.006725 -0.002626 0.001448 0.000017 17 H -0.003245 -0.000461 0.000808 0.000601 0.000356 0.000007 18 H -0.015170 -0.012859 0.010397 -0.002326 0.003466 0.000423 19 O 0.009751 0.003123 -0.008959 0.000439 0.000173 0.000135 20 O -0.007041 -0.002004 0.004272 -0.003425 0.001979 -0.000018 13 14 15 16 17 18 1 C -0.000113 -0.000158 0.026404 -0.026498 -0.001685 -0.000814 2 H -0.000012 0.000034 -0.000275 0.000297 0.000165 -0.000227 3 H -0.000010 -0.000062 -0.001714 0.000851 0.000261 0.000842 4 H 0.000000 -0.000015 0.010172 -0.007262 -0.000525 -0.000099 5 C 0.000230 0.000476 -0.026742 0.028564 0.001494 0.001996 6 H 0.000006 -0.000017 0.000352 -0.001298 0.000105 -0.000565 7 C -0.000383 -0.000814 0.011631 -0.033277 -0.003245 -0.015170 8 H -0.000015 -0.000068 -0.002465 -0.003171 -0.000461 -0.012859 9 C -0.002403 -0.001419 0.002978 0.006725 0.000808 0.010397 10 H 0.000964 -0.001127 -0.000839 -0.002626 0.000601 -0.002326 11 C 0.001395 0.001891 0.000829 0.001448 0.000356 0.003466 12 H -0.000870 0.000870 0.000030 0.000017 0.000007 0.000423 13 H -0.000415 0.000605 -0.000025 0.000057 -0.000003 0.000294 14 H 0.000605 -0.000085 0.000043 0.000049 0.000036 -0.000095 15 O -0.000025 0.000043 0.093039 -0.124725 -0.007373 0.001271 16 O 0.000057 0.000049 -0.124725 0.338815 0.016807 0.000458 17 H -0.000003 0.000036 -0.007373 0.016807 -0.011421 0.000164 18 H 0.000294 -0.000095 0.001271 0.000458 0.000164 0.006076 19 O 0.000822 -0.000374 0.000633 -0.002060 -0.000227 -0.001665 20 O -0.000065 0.000026 -0.004744 0.006650 0.000534 0.000848 19 20 1 C 0.002503 -0.004559 2 H 0.000064 -0.000095 3 H -0.000568 0.000587 4 H 0.000392 -0.001045 5 C -0.001299 -0.011229 6 H 0.000119 -0.000139 7 C 0.009751 -0.007041 8 H 0.003123 -0.002004 9 C -0.008959 0.004272 10 H 0.000439 -0.003425 11 C 0.000173 0.001979 12 H 0.000135 -0.000018 13 H 0.000822 -0.000065 14 H -0.000374 0.000026 15 O 0.000633 -0.004744 16 O -0.002060 0.006650 17 H -0.000227 0.000534 18 H -0.001665 0.000848 19 O 0.002194 -0.001851 20 O -0.001851 0.020567 Mulliken charges and spin densities: 1 2 1 C -0.966549 -0.038402 2 H 0.267442 0.035276 3 H 0.283870 0.007885 4 H 0.288288 0.008529 5 C 0.945631 0.789354 6 H 0.193057 0.004270 7 C -0.621538 -0.054584 8 H 0.283616 0.050128 9 C 0.799067 0.029656 10 H 0.329928 -0.005568 11 C -1.170535 0.005406 12 H 0.282782 -0.001515 13 H 0.231409 0.000058 14 H 0.251778 -0.000203 15 O -0.704319 -0.021519 16 O -0.417411 0.199819 17 H 0.304345 -0.003602 18 H 0.266747 -0.007584 19 O -0.549062 0.003347 20 O -0.298548 -0.000752 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.126948 0.013288 5 C 0.945631 0.789354 7 C -0.071175 -0.012040 9 C 1.128995 0.024088 11 C -0.404565 0.003746 15 O -0.704319 -0.021519 16 O -0.113067 0.196218 19 O -0.549062 0.003347 20 O -0.105490 0.003519 APT charges: 1 1 C -0.018705 2 H -0.010239 3 H -0.005658 4 H 0.030201 5 C 0.218102 6 H 0.245917 7 C -0.016324 8 H -0.020864 9 C 0.438036 10 H -0.028854 11 C 0.020121 12 H 0.005588 13 H -0.002094 14 H 0.001690 15 O 0.110672 16 O -0.587536 17 H 0.251128 18 H -0.006505 19 O -0.285201 20 O -0.339477 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.004400 5 C 0.218102 7 C -0.043692 9 C 0.409182 11 C 0.025305 15 O 0.110672 16 O -0.336408 19 O -0.285201 20 O -0.093559 Electronic spatial extent (au): = 1334.6400 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.5295 Y= -1.9538 Z= 1.7876 Tot= 3.0581 Quadrupole moment (field-independent basis, Debye-Ang): XX= -58.5932 YY= -54.6844 ZZ= -54.3349 XY= -1.2994 XZ= -7.5596 YZ= 0.0639 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.7224 YY= 1.1864 ZZ= 1.5360 XY= -1.2994 XZ= -7.5596 YZ= 0.0639 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 9.4881 YYY= 8.1508 ZZZ= 6.1101 XYY= -5.5747 XXY= -5.6752 XXZ= 4.4894 XZZ= 2.1621 YZZ= 5.9429 YYZ= -1.0674 XYZ= -3.7837 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1020.9854 YYYY= -412.0446 ZZZZ= -264.8133 XXXY= 14.0138 XXXZ= -12.1129 YYYX= -6.3635 YYYZ= 3.1083 ZZZX= 5.6344 ZZZY= 12.9260 XXYY= -241.3738 XXZZ= -224.4817 YYZZ= -106.5984 XXYZ= 1.3791 YYXZ= -3.5163 ZZXY= -2.8577 N-N= 5.081328088585D+02 E-N=-2.183423088075D+03 KE= 4.950478105492D+02 Exact polarizability: 95.355 -7.993 87.483 -2.563 -4.690 76.854 Approx polarizability: 91.753 -9.137 96.094 0.906 -3.113 86.125 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.02132 -23.97150 -8.55363 -7.99603 2 H(1) 0.02253 100.70648 35.93457 33.59206 3 H(1) 0.00909 40.64547 14.50332 13.55787 4 H(1) 0.00220 9.82603 3.50617 3.27761 5 C(13) 0.02977 33.46562 11.94137 11.16293 6 H(1) -0.00016 -0.70499 -0.25156 -0.23516 7 C(13) -0.02162 -24.30754 -8.67353 -8.10812 8 H(1) 0.01980 88.51792 31.58540 29.52640 9 C(13) 0.02419 27.18873 9.70161 9.06918 10 H(1) -0.00072 -3.21504 -1.14721 -1.07242 11 C(13) -0.00010 -0.11462 -0.04090 -0.03823 12 H(1) -0.00004 -0.18847 -0.06725 -0.06287 13 H(1) 0.00027 1.20617 0.43039 0.40234 14 H(1) 0.00011 0.47663 0.17007 0.15899 15 O(17) 0.20170 -122.27022 -43.62905 -40.78496 16 O(17) 0.13099 -79.40276 -28.33288 -26.48591 17 H(1) -0.00198 -8.85429 -3.15943 -2.95347 18 H(1) 0.00129 5.75778 2.05452 1.92059 19 O(17) 0.00013 -0.07728 -0.02758 -0.02578 20 O(17) 0.00520 -3.15441 -1.12557 -1.05220 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.002928 0.002134 0.000794 2 Atom -0.001415 0.000727 0.000688 3 Atom -0.007024 -0.007408 0.014432 4 Atom 0.007540 -0.006623 -0.000918 5 Atom -0.392907 0.686758 -0.293851 6 Atom -0.005071 0.002769 0.002302 7 Atom 0.013649 -0.004523 -0.009125 8 Atom 0.006682 -0.000984 -0.005698 9 Atom 0.016047 0.007586 -0.023633 10 Atom 0.003407 -0.002795 -0.000612 11 Atom 0.006412 -0.003112 -0.003300 12 Atom 0.003226 -0.001551 -0.001675 13 Atom 0.002610 -0.000922 -0.001688 14 Atom 0.003331 -0.001578 -0.001753 15 Atom 0.584177 -0.504861 -0.079316 16 Atom -0.285496 0.714318 -0.428823 17 Atom 0.017121 0.013356 -0.030477 18 Atom 0.007173 -0.002788 -0.004385 19 Atom 0.010537 -0.000845 -0.009692 20 Atom 0.006557 0.023007 -0.029564 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.008643 -0.008977 -0.002595 2 Atom 0.005828 -0.008500 -0.006789 3 Atom -0.000877 -0.004576 -0.001245 4 Atom -0.001692 -0.010094 0.000780 5 Atom 0.357856 0.149191 0.508164 6 Atom 0.004744 0.001923 0.006464 7 Atom -0.000117 0.003221 0.005599 8 Atom -0.010442 -0.006198 0.004419 9 Atom 0.035726 -0.013933 -0.014132 10 Atom 0.003666 -0.004730 -0.004841 11 Atom -0.002619 -0.003140 0.001330 12 Atom -0.000446 -0.001677 0.000646 13 Atom 0.000754 -0.000738 -0.000035 14 Atom -0.000846 0.001041 -0.000299 15 Atom -0.040220 0.035983 -0.111784 16 Atom -0.411465 0.064475 -0.147206 17 Atom 0.016557 0.011189 -0.003254 18 Atom -0.006330 0.008122 -0.003966 19 Atom 0.014704 -0.003882 -0.003080 20 Atom 0.044335 0.012837 0.014511 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0124 -1.665 -0.594 -0.555 0.7953 -0.3899 0.4642 1 C(13) Bbb -0.0011 -0.149 -0.053 -0.050 -0.0580 0.7133 0.6985 Bcc 0.0135 1.814 0.647 0.605 0.6034 0.5824 -0.5446 Baa -0.0089 -4.765 -1.700 -1.590 0.7400 0.0260 0.6722 2 H(1) Bbb -0.0052 -2.790 -0.995 -0.931 -0.3889 0.8319 0.3959 Bcc 0.0142 7.555 2.696 2.520 -0.5489 -0.5544 0.6256 Baa -0.0088 -4.718 -1.683 -1.574 0.7604 0.6232 0.1828 3 H(1) Bbb -0.0066 -3.507 -1.251 -1.170 -0.6186 0.7807 -0.0885 Bcc 0.0154 8.224 2.935 2.743 -0.1979 -0.0458 0.9792 Baa -0.0077 -4.119 -1.470 -1.374 0.5500 0.2917 0.7826 4 H(1) Bbb -0.0067 -3.573 -1.275 -1.192 -0.0924 0.9525 -0.2901 Bcc 0.0144 7.692 2.745 2.566 0.8301 -0.0872 -0.5508 Baa -0.5103 -68.476 -24.434 -22.841 0.2279 -0.4374 0.8699 5 C(13) Bbb -0.4995 -67.023 -23.916 -22.357 0.9365 -0.1460 -0.3187 Bcc 1.0098 135.499 48.349 45.198 0.2664 0.8873 0.3764 Baa -0.0075 -3.986 -1.422 -1.330 0.8530 -0.4966 0.1606 6 H(1) Bbb -0.0030 -1.605 -0.573 -0.535 -0.4296 -0.4934 0.7563 Bcc 0.0105 5.591 1.995 1.865 0.2963 0.7141 0.6342 Baa -0.0132 -1.766 -0.630 -0.589 -0.1026 -0.5421 0.8340 7 C(13) Bbb -0.0010 -0.129 -0.046 -0.043 -0.1106 0.8395 0.5320 Bcc 0.0141 1.895 0.676 0.632 0.9886 0.0376 0.1460 Baa -0.0084 -4.460 -1.591 -1.488 -0.1666 -0.6696 0.7238 8 H(1) Bbb -0.0082 -4.383 -1.564 -1.462 0.6092 0.5073 0.6095 Bcc 0.0166 8.843 3.155 2.950 0.7753 -0.5425 -0.3234 Baa -0.0291 -3.903 -1.393 -1.302 0.0149 0.3469 0.9378 9 C(13) Bbb -0.0238 -3.198 -1.141 -1.067 0.6929 -0.6797 0.2405 Bcc 0.0529 7.101 2.534 2.369 0.7209 0.6462 -0.2505 Baa -0.0067 -3.557 -1.269 -1.187 0.0141 0.7756 0.6311 10 H(1) Bbb -0.0027 -1.414 -0.505 -0.472 0.7026 -0.4568 0.5457 Bcc 0.0093 4.971 1.774 1.658 0.7114 0.4357 -0.5514 Baa -0.0046 -0.616 -0.220 -0.206 0.1016 -0.5595 0.8226 11 C(13) Bbb -0.0035 -0.469 -0.167 -0.156 0.3650 0.7902 0.4924 Bcc 0.0081 1.085 0.387 0.362 0.9255 -0.2502 -0.2845 Baa -0.0025 -1.317 -0.470 -0.439 0.2102 -0.4925 0.8445 12 H(1) Bbb -0.0013 -0.719 -0.257 -0.240 0.2461 0.8627 0.4418 Bcc 0.0038 2.036 0.727 0.679 0.9462 -0.1150 -0.3026 Baa -0.0018 -0.972 -0.347 -0.324 0.1821 -0.1140 0.9767 13 H(1) Bbb -0.0011 -0.565 -0.202 -0.188 -0.1709 0.9745 0.1456 Bcc 0.0029 1.537 0.548 0.513 0.9683 0.1934 -0.1579 Baa -0.0020 -1.075 -0.384 -0.359 -0.1131 0.4027 0.9083 14 H(1) Bbb -0.0017 -0.891 -0.318 -0.297 0.2293 0.9001 -0.3705 Bcc 0.0037 1.966 0.702 0.656 0.9668 -0.1663 0.1941 Baa -0.5333 38.587 13.769 12.871 0.0273 0.9711 0.2370 15 O(17) Bbb -0.0548 3.968 1.416 1.324 -0.0694 -0.2346 0.9696 Bcc 0.5881 -42.555 -15.185 -14.195 0.9972 -0.0429 0.0610 Baa -0.4541 32.859 11.725 10.960 -0.4696 -0.0544 0.8812 16 O(17) Bbb -0.4274 30.926 11.035 10.316 0.8164 0.3531 0.4569 Bcc 0.8815 -63.784 -22.760 -21.276 -0.3360 0.9340 -0.1215 Baa -0.0340 -18.166 -6.482 -6.060 -0.2589 0.1559 0.9533 17 H(1) Bbb 0.0015 0.806 0.288 0.269 -0.5942 0.7524 -0.2844 Bcc 0.0325 17.360 6.195 5.791 0.7615 0.6400 0.1022 Baa -0.0087 -4.641 -1.656 -1.548 -0.3847 0.1936 0.9025 18 H(1) Bbb -0.0059 -3.128 -1.116 -1.043 0.4395 0.8982 -0.0053 Bcc 0.0146 7.768 2.772 2.591 0.8117 -0.3946 0.4306 Baa -0.0111 0.804 0.287 0.268 -0.4361 0.7664 0.4717 19 O(17) Bbb -0.0103 0.745 0.266 0.248 0.3843 -0.3153 0.8677 Bcc 0.0214 -1.548 -0.553 -0.517 0.8137 0.5596 -0.1571 Baa -0.0337 2.437 0.870 0.813 -0.2582 -0.0451 0.9650 20 O(17) Bbb -0.0302 2.186 0.780 0.729 0.7349 -0.6575 0.1659 Bcc 0.0639 -4.623 -1.650 -1.542 0.6271 0.7521 0.2029 --------------------------------------------------------------------------------- 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 --- -339.6323 -36.2215 -26.6028 -0.0001 0.0008 0.0011 Low frequencies --- 1.5927 41.9619 48.6405 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 41.3473563 90.5854412 127.3482469 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 -- -339.6141 39.8306 47.8661 Red. masses -- 9.4664 2.5724 1.2167 Frc consts -- 0.6433 0.0024 0.0016 IR Inten -- 168.6411 1.0510 2.3667 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.01 0.04 0.13 0.17 0.11 0.05 0.05 0.02 2 1 -0.25 0.02 -0.11 -0.19 0.26 0.06 0.49 -0.05 0.41 3 1 -0.16 -0.20 0.15 0.36 -0.06 0.05 -0.08 0.58 -0.05 4 1 0.00 0.11 0.12 0.29 0.45 0.30 -0.18 -0.34 -0.21 5 6 0.07 0.17 0.24 0.01 -0.01 -0.02 0.00 -0.01 -0.03 6 1 -0.14 -0.21 -0.18 -0.13 -0.10 -0.04 -0.02 0.02 -0.02 7 6 -0.05 -0.01 -0.09 0.00 -0.03 -0.14 -0.01 -0.02 -0.06 8 1 -0.09 0.04 -0.19 -0.04 0.09 -0.28 -0.01 0.02 -0.10 9 6 0.00 -0.02 -0.02 0.00 0.02 0.00 0.01 -0.01 0.00 10 1 0.04 0.01 -0.03 0.03 0.09 0.03 0.04 0.02 0.00 11 6 0.00 -0.01 0.01 0.02 0.05 0.01 0.01 -0.01 0.03 12 1 0.01 -0.02 0.02 0.05 0.10 -0.03 0.03 0.00 0.03 13 1 0.01 -0.02 0.00 0.01 0.08 0.08 0.02 -0.01 0.06 14 1 -0.01 0.00 0.02 0.00 0.00 -0.01 -0.02 -0.02 0.04 15 8 -0.03 0.44 -0.09 -0.09 -0.07 -0.01 -0.02 0.03 -0.02 16 8 0.14 -0.51 0.00 0.04 -0.01 -0.09 -0.02 -0.02 0.03 17 1 -0.09 -0.13 0.09 0.07 -0.06 -0.12 -0.03 0.00 0.02 18 1 0.00 -0.14 -0.16 0.04 -0.19 -0.21 -0.01 -0.06 -0.08 19 8 -0.02 -0.01 -0.01 -0.07 -0.07 0.09 -0.02 -0.03 0.03 20 8 0.00 0.03 -0.01 -0.04 -0.03 0.05 -0.01 -0.01 -0.01 4 5 6 A A A Frequencies -- 71.1713 122.6832 134.8728 Red. masses -- 3.3700 5.2679 5.8366 Frc consts -- 0.0101 0.0467 0.0626 IR Inten -- 5.0575 0.3789 8.0576 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.10 0.01 -0.04 -0.14 0.03 0.05 0.04 0.03 2 1 0.09 0.07 0.23 0.06 -0.16 0.07 -0.04 0.07 0.05 3 1 -0.18 0.38 0.00 -0.07 -0.05 0.02 0.10 0.00 0.01 4 1 -0.14 -0.05 -0.18 -0.09 -0.23 -0.01 0.09 0.12 0.06 5 6 -0.02 -0.01 0.03 -0.04 -0.11 0.03 0.02 -0.04 -0.01 6 1 0.15 -0.12 0.32 -0.11 0.36 -0.18 -0.11 -0.31 0.04 7 6 -0.01 0.01 0.11 -0.04 -0.08 -0.02 0.02 -0.05 0.00 8 1 0.03 -0.06 0.20 -0.02 -0.01 -0.08 0.03 -0.08 0.04 9 6 -0.06 0.02 -0.01 -0.10 0.00 0.03 0.00 -0.05 -0.08 10 1 -0.18 0.01 0.02 -0.15 0.05 0.07 0.04 -0.20 -0.18 11 6 -0.07 0.06 -0.19 -0.08 0.10 -0.07 0.04 0.00 0.12 12 1 -0.14 0.10 -0.23 -0.08 0.11 -0.08 0.15 -0.16 0.28 13 1 -0.11 0.08 -0.23 -0.15 0.15 -0.09 0.01 -0.01 0.00 14 1 0.05 0.01 -0.25 0.01 0.10 -0.10 0.00 0.22 0.25 15 8 0.05 -0.05 -0.03 -0.06 -0.04 0.03 0.04 0.10 0.03 16 8 0.13 -0.05 -0.14 0.36 0.06 0.05 0.22 0.13 0.13 17 1 0.11 -0.11 0.16 0.48 -0.15 0.07 0.26 -0.02 0.35 18 1 0.00 0.13 0.16 0.00 -0.13 -0.05 0.03 0.01 0.02 19 8 0.05 0.02 -0.02 -0.13 -0.05 0.09 -0.08 0.09 -0.21 20 8 -0.05 -0.09 0.21 0.06 0.20 -0.13 -0.31 -0.22 -0.05 7 8 9 A A A Frequencies -- 182.4255 194.1859 212.6407 Red. masses -- 3.4469 1.4675 1.0768 Frc consts -- 0.0676 0.0326 0.0287 IR Inten -- 12.1609 100.8568 0.3096 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.17 -0.07 0.00 0.01 -0.01 0.00 -0.01 0.00 2 1 -0.28 0.25 0.00 -0.08 0.04 0.01 0.01 -0.01 -0.01 3 1 0.02 0.13 -0.08 0.07 -0.01 -0.04 -0.01 0.00 0.00 4 1 0.12 0.38 -0.13 0.05 0.08 0.03 -0.01 -0.02 0.00 5 6 0.04 -0.10 -0.06 -0.03 -0.06 -0.05 0.00 0.01 0.00 6 1 0.11 0.39 0.13 0.45 0.50 0.48 0.02 -0.01 0.02 7 6 0.03 -0.12 0.06 -0.02 0.01 -0.05 -0.01 -0.01 -0.02 8 1 0.10 -0.16 0.12 0.03 0.04 -0.07 -0.03 0.01 -0.05 9 6 -0.04 -0.06 0.04 -0.01 0.02 -0.01 -0.01 -0.01 -0.01 10 1 -0.13 -0.06 0.08 0.04 0.01 -0.03 -0.02 -0.01 0.00 11 6 0.00 0.08 -0.09 -0.01 -0.02 0.07 0.01 0.03 0.01 12 1 0.00 0.08 -0.08 0.01 -0.04 0.09 -0.06 -0.39 0.39 13 1 -0.12 0.16 -0.17 0.03 -0.05 0.09 -0.09 -0.04 -0.53 14 1 0.15 0.13 -0.12 -0.09 -0.01 0.10 0.20 0.55 0.21 15 8 0.19 0.05 -0.03 -0.06 -0.02 -0.04 -0.01 0.00 0.00 16 8 -0.08 -0.04 0.14 0.02 -0.05 0.03 -0.01 0.01 -0.02 17 1 -0.16 0.05 0.23 0.00 -0.14 0.41 -0.01 0.01 -0.02 18 1 -0.01 -0.04 0.10 -0.02 -0.01 -0.06 -0.01 -0.05 -0.03 19 8 -0.09 -0.08 0.07 0.04 0.05 -0.04 0.01 -0.02 0.01 20 8 -0.02 0.01 -0.09 0.02 0.03 0.03 0.03 0.01 0.03 10 11 12 A A A Frequencies -- 239.7056 300.7319 335.4607 Red. masses -- 2.5322 3.4699 3.5155 Frc consts -- 0.0857 0.1849 0.2331 IR Inten -- 67.8967 7.9484 11.4766 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.09 0.06 0.19 -0.05 0.04 0.05 0.00 -0.03 2 1 0.18 -0.14 -0.06 0.19 -0.05 0.06 0.05 0.00 -0.04 3 1 0.03 -0.14 0.09 0.37 -0.10 -0.04 0.11 -0.02 -0.05 4 1 -0.02 -0.19 0.13 0.17 -0.03 0.23 0.04 0.00 0.04 5 6 0.04 0.13 0.09 0.05 -0.04 -0.05 0.00 0.02 -0.06 6 1 0.35 0.57 0.42 -0.15 -0.07 -0.05 -0.02 0.16 0.02 7 6 0.00 -0.02 -0.01 0.01 -0.01 0.00 0.03 0.15 0.06 8 1 -0.12 0.02 -0.08 0.08 -0.03 0.04 0.13 0.10 0.13 9 6 -0.01 -0.04 0.01 -0.10 0.03 -0.02 0.09 0.10 0.12 10 1 -0.02 -0.02 0.03 -0.10 0.01 -0.02 0.11 0.20 0.17 11 6 0.01 0.01 -0.03 -0.19 -0.17 0.01 -0.02 -0.13 -0.11 12 1 0.01 0.05 -0.06 -0.37 -0.27 0.10 -0.40 -0.24 -0.03 13 1 -0.02 0.04 -0.01 -0.02 -0.35 -0.10 0.10 -0.32 -0.43 14 1 0.04 -0.02 -0.06 -0.28 -0.15 0.05 0.14 -0.09 -0.15 15 8 0.06 0.06 0.07 0.17 0.04 -0.04 -0.10 0.00 -0.06 16 8 -0.04 0.07 -0.17 -0.01 0.00 -0.03 0.04 -0.03 0.06 17 1 -0.11 0.05 0.25 -0.07 0.09 -0.02 0.09 -0.09 0.00 18 1 0.02 -0.10 -0.05 0.02 0.04 0.02 -0.05 0.21 0.10 19 8 -0.05 -0.06 0.04 -0.08 0.06 -0.02 0.02 0.05 0.18 20 8 -0.07 -0.06 -0.08 -0.03 0.14 0.10 -0.10 -0.11 -0.14 13 14 15 A A A Frequencies -- 368.3911 435.8267 483.4724 Red. masses -- 2.1892 3.0317 1.8000 Frc consts -- 0.1750 0.3393 0.2479 IR Inten -- 5.3806 4.6216 42.2171 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 -0.04 0.03 -0.02 -0.04 0.08 0.02 0.02 -0.03 2 1 0.15 -0.05 0.07 -0.08 -0.02 0.23 0.05 0.00 -0.09 3 1 0.35 -0.09 -0.07 0.13 0.02 -0.01 -0.01 -0.02 0.00 4 1 0.08 -0.05 0.29 0.00 0.01 0.16 0.00 -0.01 -0.03 5 6 -0.06 -0.01 -0.10 -0.10 -0.17 -0.03 0.02 0.06 -0.01 6 1 0.02 -0.02 -0.01 0.05 -0.05 -0.01 -0.20 -0.20 -0.18 7 6 -0.05 0.00 0.13 -0.06 -0.11 -0.02 0.01 -0.08 0.02 8 1 0.09 -0.26 0.44 0.01 0.19 -0.33 -0.03 -0.04 -0.03 9 6 -0.03 -0.07 0.01 0.01 -0.03 0.19 0.05 -0.09 0.07 10 1 -0.06 -0.11 0.00 -0.05 -0.09 0.17 0.04 -0.16 0.03 11 6 0.03 0.08 0.02 0.01 0.02 -0.02 0.09 -0.05 -0.04 12 1 0.17 0.12 -0.02 -0.09 0.09 -0.09 -0.01 0.00 -0.10 13 1 -0.10 0.20 0.08 -0.09 0.08 -0.10 0.04 -0.02 -0.12 14 1 0.08 0.10 0.01 0.21 -0.03 -0.12 0.25 -0.10 -0.13 15 8 -0.09 0.09 -0.10 0.04 0.10 -0.01 -0.06 -0.02 -0.01 16 8 0.00 0.00 -0.03 -0.02 0.03 -0.06 -0.02 0.02 -0.03 17 1 -0.01 0.01 -0.05 -0.04 0.14 -0.32 -0.07 -0.15 0.78 18 1 -0.21 0.33 0.31 -0.13 -0.52 -0.17 -0.09 -0.16 0.01 19 8 0.01 -0.05 -0.01 0.13 0.16 -0.01 -0.03 0.06 -0.01 20 8 0.04 -0.02 0.00 -0.01 -0.03 -0.03 -0.03 0.11 0.04 16 17 18 A A A Frequencies -- 498.7378 528.2481 595.8862 Red. masses -- 1.8360 3.3833 3.8577 Frc consts -- 0.2691 0.5562 0.8071 IR Inten -- 26.1644 13.1373 2.4639 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.03 0.08 0.07 0.03 -0.05 0.09 0.02 -0.14 2 1 -0.11 0.00 0.18 0.24 -0.04 -0.23 -0.06 0.07 -0.13 3 1 0.04 0.01 0.03 0.09 -0.09 -0.03 -0.18 0.08 -0.02 4 1 -0.03 0.02 0.13 -0.02 -0.08 0.09 0.18 0.10 -0.47 5 6 -0.08 -0.10 0.00 0.04 0.22 0.00 0.16 -0.10 0.01 6 1 -0.16 -0.26 -0.28 -0.03 -0.20 -0.17 -0.01 -0.11 -0.10 7 6 -0.01 0.08 -0.02 -0.11 0.00 0.02 0.16 -0.12 0.03 8 1 0.03 0.05 0.02 -0.22 0.19 -0.21 0.33 -0.12 0.07 9 6 0.01 0.08 -0.05 -0.11 -0.02 0.10 -0.07 0.03 0.04 10 1 0.03 0.17 -0.01 -0.19 -0.03 0.12 -0.21 0.04 0.09 11 6 -0.02 0.02 0.02 -0.17 0.09 0.05 -0.18 0.05 0.04 12 1 0.02 -0.01 0.06 -0.07 0.13 0.03 -0.18 0.01 0.08 13 1 0.03 -0.01 0.05 -0.27 0.19 0.10 -0.11 -0.01 0.08 14 1 -0.11 0.05 0.07 -0.12 0.11 0.05 -0.28 0.05 0.08 15 8 0.07 0.03 0.00 0.07 -0.12 -0.08 -0.18 0.10 0.14 16 8 -0.02 0.01 -0.06 0.02 -0.03 0.08 -0.02 0.02 -0.10 17 1 -0.12 -0.09 0.77 0.04 -0.14 0.33 -0.08 0.00 0.24 18 1 0.07 0.14 -0.02 -0.16 -0.28 -0.09 0.14 -0.02 0.07 19 8 0.03 -0.04 0.04 0.10 0.02 -0.02 0.06 0.01 0.01 20 8 0.05 -0.04 -0.06 0.06 -0.10 -0.07 0.05 -0.06 -0.04 19 20 21 A A A Frequencies -- 814.7203 850.6834 903.5669 Red. masses -- 3.1136 3.2256 1.5186 Frc consts -- 1.2177 1.3753 0.7305 IR Inten -- 2.0029 6.1785 0.5080 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 -0.01 -0.14 -0.09 -0.02 0.11 0.01 0.00 -0.04 2 1 -0.05 0.05 0.03 -0.09 -0.02 0.12 0.03 0.00 0.03 3 1 0.13 0.10 -0.18 -0.09 -0.01 0.11 0.12 0.02 -0.10 4 1 0.22 0.11 -0.28 -0.10 -0.03 0.15 0.00 0.00 0.06 5 6 -0.02 -0.10 0.01 0.04 0.01 -0.02 -0.02 -0.01 0.01 6 1 0.00 -0.03 -0.01 0.06 -0.01 0.03 -0.03 0.03 0.00 7 6 -0.11 0.26 0.06 0.24 0.09 0.10 0.03 0.01 0.15 8 1 -0.17 0.48 -0.21 0.24 0.41 -0.26 -0.12 0.30 -0.21 9 6 -0.03 -0.06 0.07 0.01 0.00 0.10 -0.04 0.00 -0.06 10 1 0.13 -0.18 -0.06 0.01 -0.26 -0.04 -0.37 0.00 0.05 11 6 0.02 -0.04 0.02 -0.05 0.02 0.05 0.05 -0.03 -0.08 12 1 0.04 0.09 -0.10 -0.34 0.11 -0.04 0.42 -0.20 0.09 13 1 -0.24 0.16 -0.07 -0.07 -0.01 -0.10 0.19 -0.07 0.20 14 1 0.34 -0.03 -0.09 0.13 -0.11 -0.08 -0.35 0.13 0.15 15 8 0.02 0.02 0.14 -0.05 0.01 -0.15 -0.02 0.01 -0.03 16 8 0.02 -0.04 -0.03 -0.02 0.04 0.01 0.00 0.00 0.00 17 1 -0.03 0.02 0.02 0.01 0.00 0.00 0.00 0.01 0.00 18 1 -0.09 -0.09 -0.10 0.33 -0.29 -0.09 0.14 -0.39 -0.06 19 8 -0.06 -0.07 -0.07 -0.11 -0.10 -0.12 0.02 0.00 0.04 20 8 0.02 0.01 0.01 0.05 -0.02 0.02 -0.02 0.01 0.00 22 23 24 A A A Frequencies -- 926.7225 987.6387 1003.1205 Red. masses -- 2.1583 1.5068 1.5122 Frc consts -- 1.0921 0.8660 0.8965 IR Inten -- 7.7025 1.1362 5.3671 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 -0.07 -0.05 0.13 -0.04 -0.08 -0.06 -0.11 2 1 0.16 -0.01 -0.08 0.48 -0.06 -0.41 -0.09 0.00 0.48 3 1 0.16 -0.04 -0.12 0.13 -0.27 -0.03 0.51 0.20 -0.46 4 1 -0.06 -0.04 0.12 -0.36 -0.25 0.42 0.01 0.15 0.30 5 6 -0.04 0.00 0.00 -0.06 -0.04 -0.04 -0.02 0.08 0.02 6 1 0.05 -0.02 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 7 6 -0.08 -0.09 0.07 0.06 0.01 -0.01 0.06 -0.03 0.00 8 1 -0.13 -0.04 -0.01 0.16 0.04 -0.03 -0.11 -0.07 0.02 9 6 0.03 0.16 0.03 0.00 -0.02 0.00 0.05 -0.03 -0.03 10 1 -0.06 0.07 0.00 0.06 -0.01 -0.02 0.13 -0.02 -0.05 11 6 0.09 0.09 0.02 -0.02 -0.02 0.01 -0.05 0.02 0.03 12 1 -0.46 0.01 0.06 0.06 0.02 -0.03 -0.15 0.06 -0.01 13 1 0.56 -0.35 -0.11 -0.14 0.08 0.00 -0.08 0.03 -0.04 14 1 -0.12 -0.19 -0.05 0.07 0.03 0.00 0.01 -0.02 -0.02 15 8 0.00 0.00 0.05 0.00 0.01 0.08 -0.01 -0.01 0.04 16 8 0.01 -0.02 -0.01 0.01 -0.04 -0.01 0.00 -0.01 0.00 17 1 -0.01 0.00 0.01 -0.02 0.01 0.00 0.01 -0.02 0.00 18 1 -0.15 -0.18 0.05 0.17 0.03 -0.03 0.17 0.00 -0.02 19 8 -0.09 -0.03 -0.08 0.01 -0.01 0.00 0.04 -0.01 0.01 20 8 0.07 -0.05 0.00 -0.01 0.01 0.00 -0.03 0.02 0.00 25 26 27 A A A Frequencies -- 1027.3984 1076.0270 1118.4481 Red. masses -- 6.0156 2.2333 2.2188 Frc consts -- 3.7412 1.5235 1.6353 IR Inten -- 2.9813 6.1431 6.8247 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.02 0.04 -0.06 -0.03 0.00 -0.03 0.00 0.04 2 1 0.03 0.01 -0.22 -0.06 -0.01 0.19 -0.04 0.00 0.00 3 1 -0.23 -0.08 0.20 0.10 0.07 -0.10 -0.06 -0.01 0.06 4 1 0.03 -0.06 -0.18 -0.03 0.05 0.15 -0.04 -0.02 0.04 5 6 -0.01 -0.05 0.00 0.04 0.07 -0.04 0.00 0.00 -0.09 6 1 -0.01 -0.13 0.04 0.03 -0.07 0.00 -0.01 0.02 0.00 7 6 -0.05 0.00 0.07 0.03 0.03 -0.11 0.03 0.09 -0.05 8 1 -0.17 0.07 -0.04 0.54 0.01 0.04 0.01 0.02 0.02 9 6 0.07 0.03 0.00 -0.13 0.04 0.17 0.15 -0.17 0.02 10 1 0.14 0.03 -0.03 -0.40 0.08 0.27 -0.05 -0.35 0.00 11 6 -0.03 0.12 0.05 0.09 -0.04 -0.05 -0.07 0.12 -0.07 12 1 -0.50 0.10 0.05 0.25 -0.14 0.06 -0.17 -0.12 0.14 13 1 0.20 -0.13 -0.09 0.17 -0.07 0.10 0.24 -0.12 0.10 14 1 -0.14 -0.11 -0.03 -0.05 0.04 0.05 -0.59 0.06 0.09 15 8 0.00 0.01 -0.03 0.01 -0.01 0.06 0.02 0.00 0.06 16 8 0.00 0.01 0.00 0.01 -0.01 0.00 0.01 -0.03 -0.01 17 1 0.00 0.01 -0.04 0.00 -0.01 0.00 0.00 0.00 -0.01 18 1 -0.08 -0.16 0.01 -0.30 0.22 0.06 -0.49 -0.05 0.03 19 8 0.30 -0.29 -0.04 0.03 -0.08 -0.08 -0.03 0.03 0.02 20 8 -0.28 0.21 -0.02 -0.04 0.03 -0.01 0.01 0.00 0.01 28 29 30 A A A Frequencies -- 1168.6381 1218.4612 1275.8019 Red. masses -- 2.0306 1.8529 1.4241 Frc consts -- 1.6339 1.6208 1.3657 IR Inten -- 34.0101 13.3319 5.1195 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.01 0.04 0.01 -0.04 0.05 -0.02 -0.01 2 1 -0.02 0.00 0.05 0.06 0.00 -0.09 -0.01 0.00 -0.11 3 1 -0.01 0.01 0.00 0.06 -0.02 -0.04 0.02 0.09 -0.03 4 1 -0.01 0.01 0.05 0.05 0.00 -0.13 0.12 0.06 -0.20 5 6 0.04 0.01 -0.02 -0.09 -0.03 0.11 -0.15 0.06 0.06 6 1 0.09 -0.06 0.04 0.09 -0.09 0.02 -0.04 0.03 -0.01 7 6 -0.04 -0.07 0.05 0.01 0.01 -0.05 -0.03 -0.05 0.01 8 1 0.13 0.02 -0.01 -0.34 -0.19 0.11 0.79 0.21 -0.10 9 6 0.17 0.15 0.04 0.05 -0.04 0.17 0.01 -0.02 -0.02 10 1 0.40 0.17 -0.03 0.17 0.21 0.27 0.24 -0.20 -0.20 11 6 -0.09 -0.08 -0.06 -0.02 0.02 -0.08 -0.01 0.02 -0.02 12 1 0.36 -0.04 -0.06 0.11 -0.15 0.09 0.01 -0.02 0.02 13 1 -0.35 0.23 0.18 0.07 0.01 0.19 0.07 -0.05 -0.01 14 1 -0.09 0.28 0.12 -0.28 0.13 0.08 -0.09 0.00 0.00 15 8 0.00 0.00 0.01 0.00 0.00 -0.05 0.02 -0.01 0.00 16 8 0.00 0.00 0.00 -0.01 0.02 0.00 -0.01 0.00 0.00 17 1 0.00 0.00 0.00 0.02 -0.03 0.00 0.07 -0.12 -0.02 18 1 -0.42 -0.24 0.09 0.55 0.25 -0.08 0.15 0.03 0.00 19 8 -0.04 -0.05 -0.05 -0.03 -0.01 -0.06 0.00 0.00 0.02 20 8 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1303.6415 1341.5983 1358.8792 Red. masses -- 3.5994 1.6706 1.1214 Frc consts -- 3.6041 1.7717 1.2200 IR Inten -- 14.4064 4.2889 20.1174 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.06 -0.07 -0.02 -0.01 0.02 -0.01 -0.01 0.01 2 1 0.35 -0.06 0.15 -0.11 0.03 0.13 0.03 -0.02 -0.02 3 1 0.26 -0.23 -0.15 -0.14 0.00 0.09 0.04 0.02 -0.02 4 1 -0.14 0.01 0.26 -0.07 -0.04 0.17 0.03 0.04 -0.04 5 6 0.25 -0.17 0.25 0.10 0.02 -0.13 0.00 0.01 0.01 6 1 -0.05 0.04 -0.01 -0.04 0.03 -0.01 0.15 -0.13 0.03 7 6 -0.16 0.05 -0.04 -0.07 -0.02 0.06 -0.03 -0.01 0.00 8 1 0.39 0.12 -0.01 -0.01 0.14 -0.11 0.14 0.05 -0.03 9 6 0.00 -0.04 0.00 -0.11 -0.04 0.04 0.03 -0.01 -0.01 10 1 0.17 -0.26 -0.18 0.73 0.16 -0.13 -0.10 0.03 0.06 11 6 0.00 0.04 -0.03 0.01 0.05 -0.05 -0.01 0.00 0.01 12 1 -0.01 -0.05 0.05 0.07 -0.13 0.11 -0.02 0.01 0.00 13 1 0.12 -0.05 0.00 0.20 -0.09 0.06 -0.01 0.00 -0.02 14 1 -0.13 -0.02 -0.01 -0.08 -0.03 -0.05 0.00 -0.01 0.00 15 8 -0.03 -0.01 -0.12 -0.01 0.00 0.04 -0.02 -0.04 -0.01 16 8 -0.04 0.08 0.00 0.01 -0.02 0.00 0.05 -0.02 0.01 17 1 0.03 -0.03 0.01 -0.05 0.07 0.02 -0.45 0.83 0.10 18 1 -0.20 0.11 0.00 0.36 0.09 -0.02 0.10 0.05 -0.01 19 8 0.01 0.01 0.02 0.01 0.01 0.00 -0.01 0.00 0.01 20 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 -0.01 34 35 36 A A A Frequencies -- 1378.2271 1396.6700 1402.2227 Red. masses -- 1.2870 1.1601 1.2588 Frc consts -- 1.4404 1.3333 1.4583 IR Inten -- 26.7097 15.3540 27.6487 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.03 0.01 -0.03 -0.03 -0.01 0.03 2 1 0.00 0.00 0.03 -0.13 0.06 0.18 0.18 -0.08 -0.18 3 1 -0.03 0.00 0.01 -0.20 -0.06 0.10 0.19 0.06 -0.10 4 1 -0.01 0.00 0.06 -0.07 -0.09 0.20 0.10 0.14 -0.19 5 6 0.03 0.00 -0.01 0.02 0.00 -0.03 -0.02 -0.01 0.03 6 1 0.19 -0.17 0.05 0.52 -0.48 0.11 0.44 -0.41 0.09 7 6 -0.05 0.00 0.03 -0.04 -0.02 0.00 0.08 0.03 0.00 8 1 0.29 0.13 -0.04 -0.02 0.04 -0.06 -0.06 -0.10 0.11 9 6 0.05 -0.10 -0.06 0.03 0.03 0.01 -0.08 -0.02 -0.01 10 1 -0.14 0.69 0.43 -0.22 -0.35 -0.12 0.33 0.14 -0.07 11 6 0.01 0.01 0.04 -0.02 0.00 0.00 -0.02 0.03 0.00 12 1 -0.15 0.05 -0.01 0.07 0.01 0.00 0.17 -0.06 0.08 13 1 -0.10 0.05 -0.11 0.04 -0.04 0.02 0.14 -0.12 -0.04 14 1 -0.06 -0.08 0.01 0.08 0.01 -0.02 0.10 -0.11 -0.11 15 8 0.00 0.01 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 16 8 -0.01 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 17 1 0.11 -0.20 -0.04 0.08 -0.15 -0.04 0.01 -0.02 -0.02 18 1 0.06 -0.05 -0.02 0.22 0.17 0.00 -0.32 -0.24 0.00 19 8 -0.03 0.01 -0.02 -0.02 0.00 0.04 -0.02 0.01 0.03 20 8 0.00 0.01 -0.01 0.00 0.03 -0.03 0.00 0.02 -0.03 37 38 39 A A A Frequencies -- 1412.1463 1421.1553 1466.2996 Red. masses -- 1.5139 1.3177 1.1225 Frc consts -- 1.7787 1.5680 1.4220 IR Inten -- 28.3536 4.2365 3.6826 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.03 0.11 0.00 0.00 0.00 0.00 0.01 0.02 2 1 0.34 -0.17 -0.35 -0.02 0.01 0.01 -0.14 0.04 -0.01 3 1 0.33 0.17 -0.17 0.00 -0.01 0.00 0.10 -0.02 -0.04 4 1 0.20 0.31 -0.33 -0.02 -0.02 0.00 -0.09 -0.14 -0.08 5 6 0.07 0.00 -0.08 0.00 0.00 0.00 0.03 0.01 -0.03 6 1 0.02 -0.03 0.01 -0.17 0.16 -0.03 -0.01 0.01 0.00 7 6 -0.08 -0.02 0.01 -0.02 0.00 0.00 -0.06 0.07 -0.01 8 1 -0.06 0.08 -0.10 0.01 0.03 -0.03 0.21 -0.35 0.48 9 6 0.05 0.02 0.01 0.06 -0.01 0.00 0.01 0.01 0.01 10 1 -0.21 -0.18 -0.01 -0.15 0.08 0.12 -0.05 -0.07 -0.02 11 6 0.00 -0.01 0.00 -0.14 0.05 0.03 -0.01 -0.01 0.00 12 1 -0.03 0.02 -0.03 0.56 -0.01 0.10 -0.01 0.08 -0.08 13 1 -0.02 0.02 0.04 0.33 -0.37 -0.08 0.07 -0.06 0.04 14 1 0.01 0.06 0.03 0.44 -0.13 -0.26 0.05 0.13 0.05 15 8 0.00 0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.01 16 8 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.08 -0.16 -0.02 0.00 -0.01 0.00 0.00 -0.01 0.00 18 1 0.31 0.20 0.00 0.03 0.05 0.01 0.28 -0.52 -0.34 19 8 0.00 0.00 0.00 0.00 -0.01 -0.02 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1477.8772 1487.7630 1492.2467 Red. masses -- 1.0573 1.0552 1.0462 Frc consts -- 1.3606 1.3761 1.3725 IR Inten -- 6.7931 3.5594 7.4597 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 -0.04 0.03 -0.02 0.02 0.00 0.00 0.00 2 1 0.29 -0.11 -0.13 -0.41 0.08 -0.50 0.08 -0.02 0.09 3 1 -0.45 0.36 0.09 0.11 0.56 -0.19 -0.04 -0.09 0.04 4 1 0.25 0.43 0.48 -0.18 -0.26 0.24 0.04 0.06 -0.03 5 6 -0.01 -0.01 0.01 0.03 -0.02 0.03 -0.01 0.01 -0.01 6 1 -0.04 0.04 -0.01 0.01 -0.02 0.00 -0.03 0.03 0.00 7 6 0.00 0.02 -0.01 -0.01 0.00 0.00 -0.01 0.01 0.00 8 1 0.02 -0.10 0.12 -0.01 0.03 -0.04 0.06 -0.06 0.08 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.02 -0.02 10 1 -0.01 -0.01 0.00 -0.01 -0.01 0.00 -0.09 -0.03 -0.01 11 6 0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.03 -0.03 12 1 0.01 0.03 -0.03 -0.01 -0.10 0.10 -0.13 -0.49 0.45 13 1 0.03 -0.03 0.01 -0.05 0.06 0.03 -0.19 0.29 0.32 14 1 0.02 0.04 0.02 0.01 -0.10 -0.06 0.17 -0.37 -0.28 15 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 17 1 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 18 1 0.04 -0.13 -0.08 -0.04 0.05 0.03 0.04 -0.10 -0.06 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 -- 1507.4108 3006.2941 3009.1784 Red. masses -- 1.0550 1.0596 1.0549 Frc consts -- 1.4124 5.6423 5.6282 IR Inten -- 4.5367 18.7840 32.3470 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.03 -0.02 -0.02 -0.04 0.02 2 1 -0.02 0.00 -0.02 -0.14 -0.49 0.03 0.20 0.69 -0.04 3 1 0.01 0.01 -0.01 0.11 0.07 0.21 -0.14 -0.09 -0.27 4 1 -0.01 -0.02 0.01 -0.13 0.10 -0.02 0.18 -0.13 0.03 5 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.01 0.00 0.00 0.01 -0.05 -0.02 0.01 -0.04 -0.02 8 1 0.02 0.07 -0.07 -0.10 0.56 0.52 -0.08 0.40 0.38 9 6 -0.01 -0.03 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.09 0.03 -0.01 0.01 -0.01 0.00 0.01 -0.01 11 6 -0.02 -0.02 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.36 0.00 -0.05 0.00 -0.02 -0.02 0.00 -0.01 -0.02 13 1 0.26 -0.07 0.60 0.00 0.01 0.00 0.00 0.01 0.00 14 1 0.44 0.45 0.06 0.00 -0.01 0.01 0.00 -0.01 0.01 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.08 0.05 0.05 -0.06 0.08 -0.22 -0.04 0.05 -0.14 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 -- 3060.1366 3063.1322 3065.5148 Red. masses -- 1.0440 1.0768 1.0908 Frc consts -- 5.7602 5.9527 6.0395 IR Inten -- 13.9856 7.1565 17.7499 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.06 -0.06 2 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.11 0.42 -0.05 3 1 -0.01 0.00 -0.01 0.01 0.00 0.02 0.38 0.19 0.75 4 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.18 0.10 -0.03 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 0.00 8 1 0.00 -0.01 -0.01 0.01 -0.05 -0.05 0.00 -0.02 -0.02 9 6 0.01 -0.01 0.02 -0.02 0.03 -0.06 0.00 0.00 0.00 10 1 -0.10 0.17 -0.30 0.25 -0.40 0.73 -0.01 0.02 -0.03 11 6 -0.04 0.02 -0.01 -0.02 0.01 0.01 0.00 0.00 0.00 12 1 0.01 -0.32 -0.35 0.00 -0.17 -0.19 0.00 0.00 0.00 13 1 0.27 0.33 -0.10 0.15 0.19 -0.05 0.00 0.00 0.00 14 1 0.19 -0.29 0.57 0.06 -0.08 0.16 0.00 0.00 0.01 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.02 -0.04 0.09 -0.07 0.10 -0.23 -0.01 0.01 -0.03 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 -- 3089.4810 3137.7216 3149.6216 Red. masses -- 1.0933 1.1013 1.0974 Frc consts -- 6.1483 6.3883 6.4142 IR Inten -- 17.7883 19.2665 4.0370 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.07 0.05 -0.03 2 1 0.00 -0.01 0.00 0.00 0.00 0.00 -0.05 -0.13 0.00 3 1 -0.02 -0.01 -0.04 0.00 0.00 0.00 0.12 0.08 0.25 4 1 0.03 -0.02 0.00 -0.01 0.00 0.00 0.77 -0.53 0.10 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.02 -0.01 0.08 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.04 -0.20 -0.17 0.00 0.02 0.02 0.00 0.00 0.00 9 6 0.01 -0.01 0.02 0.00 0.01 -0.01 0.00 0.00 0.00 10 1 -0.08 0.13 -0.23 0.04 -0.06 0.11 0.00 0.00 0.00 11 6 0.00 0.00 -0.01 0.00 0.01 -0.09 0.00 0.00 0.00 12 1 0.00 0.05 0.05 -0.02 0.42 0.44 0.00 0.01 0.01 13 1 -0.03 -0.03 0.01 -0.21 -0.24 0.05 0.01 0.01 0.00 14 1 0.01 -0.02 0.04 0.21 -0.31 0.59 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.22 0.34 -0.82 0.01 -0.02 0.04 0.01 -0.01 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 52 53 54 A A A Frequencies -- 3151.9077 3737.3147 3819.8689 Red. masses -- 1.1031 1.0677 1.0682 Frc consts -- 6.4566 8.7865 9.1837 IR Inten -- 13.3067 89.5716 34.8649 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 -0.01 -0.01 0.02 -0.51 -0.30 0.80 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.01 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.04 -0.08 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.02 0.38 0.43 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.51 0.59 -0.18 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.05 0.04 -0.11 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 -0.05 -0.03 -0.01 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.85 0.49 0.16 -0.02 -0.01 -0.01 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 0.03 0.02 -0.05 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 8 and mass 15.99491 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 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 -- 804.518501611.732381828.66305 X 0.99868 -0.02012 -0.04727 Y 0.01765 0.99849 -0.05206 Z 0.04824 0.05115 0.99753 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.10766 0.05374 0.04736 Rotational constants (GHZ): 2.24326 1.11975 0.98692 1 imaginary frequencies ignored. Zero-point vibrational energy 424074.2 (Joules/Mol) 101.35617 (Kcal/Mol) Warning -- explicit consideration of 17 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 57.31 68.87 102.40 176.51 194.05 (Kelvin) 262.47 279.39 305.94 344.88 432.69 482.65 530.03 627.06 695.61 717.57 760.03 857.35 1172.20 1223.94 1300.03 1333.35 1420.99 1443.26 1478.20 1548.16 1609.20 1681.41 1753.09 1835.59 1875.65 1930.26 1955.12 1982.96 2009.49 2017.48 2031.76 2044.72 2109.68 2126.33 2140.56 2147.01 2168.83 4325.38 4329.53 4402.85 4407.16 4410.59 4445.07 4514.48 4531.60 4534.89 5377.16 5495.93 Zero-point correction= 0.161521 (Hartree/Particle) Thermal correction to Energy= 0.173186 Thermal correction to Enthalpy= 0.174130 Thermal correction to Gibbs Free Energy= 0.122751 Sum of electronic and zero-point Energies= -497.686218 Sum of electronic and thermal Energies= -497.674554 Sum of electronic and thermal Enthalpies= -497.673610 Sum of electronic and thermal Free Energies= -497.724988 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 108.676 39.758 108.136 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.614 Rotational 0.889 2.981 29.251 Vibrational 106.898 33.796 36.893 Vibration 1 0.594 1.981 5.268 Vibration 2 0.595 1.978 4.904 Vibration 3 0.598 1.968 4.121 Vibration 4 0.610 1.930 3.058 Vibration 5 0.613 1.919 2.875 Vibration 6 0.630 1.864 2.303 Vibration 7 0.635 1.848 2.188 Vibration 8 0.644 1.822 2.021 Vibration 9 0.657 1.780 1.805 Vibration 10 0.693 1.672 1.413 Vibration 11 0.717 1.605 1.234 Vibration 12 0.741 1.537 1.086 Vibration 13 0.796 1.392 0.840 Vibration 14 0.840 1.287 0.701 Vibration 15 0.854 1.253 0.661 Vibration 16 0.883 1.187 0.591 Vibration 17 0.954 1.041 0.457 Q Log10(Q) Ln(Q) Total Bot 0.345595D-56 -56.461433 -130.007254 Total V=0 0.680875D+18 17.833067 41.062155 Vib (Bot) 0.508085D-70 -70.294064 -161.858063 Vib (Bot) 1 0.519466D+01 0.715557 1.647630 Vib (Bot) 2 0.431965D+01 0.635448 1.463174 Vib (Bot) 3 0.289737D+01 0.462004 1.063805 Vib (Bot) 4 0.166469D+01 0.221333 0.509638 Vib (Bot) 5 0.150966D+01 0.178879 0.411884 Vib (Bot) 6 0.110007D+01 0.041422 0.095378 Vib (Bot) 7 0.102908D+01 0.012449 0.028664 Vib (Bot) 8 0.933053D+00 -0.030094 -0.069294 Vib (Bot) 9 0.818117D+00 -0.087185 -0.200750 Vib (Bot) 10 0.632119D+00 -0.199201 -0.458677 Vib (Bot) 11 0.555103D+00 -0.255627 -0.588602 Vib (Bot) 12 0.494742D+00 -0.305621 -0.703718 Vib (Bot) 13 0.397965D+00 -0.400155 -0.921390 Vib (Bot) 14 0.344896D+00 -0.462311 -1.064512 Vib (Bot) 15 0.329907D+00 -0.481608 -1.108944 Vib (Bot) 16 0.303247D+00 -0.518203 -1.193207 Vib (Bot) 17 0.251644D+00 -0.599213 -1.379740 Vib (V=0) 0.100101D+05 4.000437 9.211346 Vib (V=0) 1 0.571866D+01 0.757295 1.743735 Vib (V=0) 2 0.484849D+01 0.685607 1.578667 Vib (V=0) 3 0.344020D+01 0.536584 1.235529 Vib (V=0) 4 0.223816D+01 0.349890 0.805652 Vib (V=0) 5 0.209031D+01 0.320210 0.737310 Vib (V=0) 6 0.170837D+01 0.232583 0.535541 Vib (V=0) 7 0.164412D+01 0.215933 0.497204 Vib (V=0) 8 0.155858D+01 0.192729 0.443774 Vib (V=0) 9 0.145881D+01 0.163998 0.377620 Vib (V=0) 10 0.130596D+01 0.115930 0.266940 Vib (V=0) 11 0.124709D+01 0.095897 0.220811 Vib (V=0) 12 0.120340D+01 0.080410 0.185150 Vib (V=0) 13 0.113904D+01 0.056540 0.130189 Vib (V=0) 14 0.110742D+01 0.044311 0.102029 Vib (V=0) 15 0.109903D+01 0.041010 0.094429 Vib (V=0) 16 0.108477D+01 0.035339 0.081370 Vib (V=0) 17 0.105975D+01 0.025205 0.058037 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.616983D+08 7.790273 17.937766 Rotational 0.551224D+06 5.741328 13.219896 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002083 -0.000002311 0.000003562 2 1 -0.000001568 -0.000001197 -0.000001768 3 1 0.000000346 -0.000000002 -0.000001654 4 1 -0.000000803 -0.000000035 0.000000123 5 6 -0.000006222 0.000006121 -0.000012461 6 1 -0.000000393 -0.000000605 0.000003957 7 6 0.000004950 -0.000000222 0.000001461 8 1 -0.000001115 -0.000000063 -0.000000009 9 6 -0.000001543 0.000000556 -0.000001843 10 1 0.000001083 0.000001896 -0.000000079 11 6 0.000000927 0.000002540 -0.000002184 12 1 -0.000001256 0.000000083 0.000000275 13 1 0.000000677 0.000000752 0.000000348 14 1 0.000000487 -0.000000546 0.000000585 15 8 0.004068205 -0.010603910 -0.002155117 16 8 -0.004066852 0.010603520 0.002164423 17 1 0.000000034 -0.000000594 0.000001647 18 1 0.000000159 -0.000001030 -0.000000127 19 8 -0.000005097 -0.000001461 0.000000481 20 8 0.000005900 -0.000003490 -0.000001620 ------------------------------------------------------------------- Cartesian Forces: Max 0.010603910 RMS 0.002110674 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011559409 RMS 0.001239300 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 --- 0.00004 0.00086 0.00217 0.00342 0.00596 Eigenvalues --- 0.00827 0.01147 0.02593 0.03512 0.04061 Eigenvalues --- 0.04122 0.04443 0.04533 0.04737 0.05556 Eigenvalues --- 0.05648 0.06252 0.06996 0.08006 0.11344 Eigenvalues --- 0.12005 0.12457 0.12778 0.13800 0.13929 Eigenvalues --- 0.14571 0.16930 0.18241 0.18713 0.19822 Eigenvalues --- 0.21266 0.22024 0.25239 0.26004 0.28212 Eigenvalues --- 0.29257 0.31109 0.31553 0.32241 0.32804 Eigenvalues --- 0.33471 0.33938 0.34128 0.34178 0.34311 Eigenvalues --- 0.34536 0.35005 0.35132 0.38742 0.43508 Eigenvalues --- 0.50185 0.52306 0.547511000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Angle between quadratic step and forces= 81.19 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00024783 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07127 0.00000 0.00000 0.00001 0.00001 2.07128 R2 2.06523 0.00000 0.00000 -0.00002 -0.00002 2.06521 R3 2.05531 0.00000 0.00000 0.00001 0.00001 2.05532 R4 2.81157 0.00000 0.00000 0.00001 0.00001 2.81158 R5 2.82182 0.00001 0.00000 0.00002 0.00002 2.82184 R6 2.50560 -0.00001 0.00000 -0.00003 -0.00003 2.50556 R7 1.82015 0.00000 0.00000 0.00000 0.00000 1.82015 R8 2.07278 0.00000 0.00000 0.00000 0.00000 2.07277 R9 2.89786 0.00000 0.00000 -0.00001 -0.00001 2.89785 R10 2.06378 0.00000 0.00000 0.00000 0.00000 2.06379 R11 2.06469 0.00000 0.00000 0.00000 0.00000 2.06470 R12 2.86665 0.00000 0.00000 0.00000 0.00000 2.86665 R13 2.69680 0.00000 0.00000 0.00000 0.00000 2.69680 R14 2.05770 0.00000 0.00000 0.00000 0.00000 2.05770 R15 2.05598 0.00000 0.00000 0.00000 0.00000 2.05598 R16 2.06070 0.00000 0.00000 0.00000 0.00000 2.06070 R17 2.82731 0.01156 0.00000 0.00000 0.00000 2.82731 R18 1.83020 0.00000 0.00000 0.00000 0.00000 1.83020 R19 2.68925 -0.00001 0.00000 -0.00001 -0.00001 2.68924 A1 1.85953 0.00000 0.00000 0.00005 0.00005 1.85958 A2 1.88744 0.00000 0.00000 -0.00004 -0.00004 1.88740 A3 1.93885 0.00000 0.00000 0.00001 0.00001 1.93886 A4 1.90291 0.00000 0.00000 0.00001 0.00001 1.90292 A5 1.94844 0.00000 0.00000 -0.00003 -0.00003 1.94842 A6 1.92446 0.00000 0.00000 -0.00001 -0.00001 1.92446 A7 2.15981 0.00000 0.00000 0.00000 0.00000 2.15981 A8 2.09617 0.00000 0.00000 0.00000 0.00000 2.09617 A9 2.02554 0.00000 0.00000 0.00000 0.00000 2.02554 A10 1.90871 0.00000 0.00000 -0.00001 -0.00001 1.90870 A11 2.01030 0.00000 0.00000 -0.00001 -0.00001 2.01029 A12 1.91582 0.00000 0.00000 0.00001 0.00001 1.91583 A13 1.86187 0.00000 0.00000 0.00002 0.00002 1.86189 A14 1.86202 0.00000 0.00000 -0.00001 -0.00001 1.86202 A15 1.89891 0.00000 0.00000 0.00000 0.00000 1.89891 A16 1.91276 0.00000 0.00000 0.00002 0.00002 1.91278 A17 1.95210 0.00000 0.00000 0.00002 0.00002 1.95212 A18 1.96364 0.00000 0.00000 -0.00002 -0.00002 1.96362 A19 1.92218 0.00000 0.00000 0.00000 0.00000 1.92218 A20 1.88773 0.00000 0.00000 0.00000 0.00000 1.88774 A21 1.82289 0.00000 0.00000 -0.00002 -0.00002 1.82286 A22 1.91541 0.00000 0.00000 0.00000 0.00000 1.91540 A23 1.92924 0.00000 0.00000 0.00001 0.00001 1.92925 A24 1.93246 0.00000 0.00000 -0.00001 -0.00001 1.93245 A25 1.89784 0.00000 0.00000 0.00001 0.00001 1.89786 A26 1.89184 0.00000 0.00000 0.00000 0.00000 1.89184 A27 1.89626 0.00000 0.00000 0.00000 0.00000 1.89625 A28 1.94062 0.00001 0.00000 0.00003 0.00003 1.94065 A29 1.73830 0.00000 0.00000 -0.00001 -0.00001 1.73829 A30 1.90822 0.00000 0.00000 -0.00001 -0.00001 1.90821 A31 1.78356 0.00000 0.00000 -0.00002 -0.00002 1.78354 D1 -1.32093 0.00000 0.00000 -0.00059 -0.00059 -1.32151 D2 1.75621 0.00000 0.00000 -0.00063 -0.00063 1.75558 D3 0.75199 0.00000 0.00000 -0.00054 -0.00054 0.75145 D4 -2.45406 0.00000 0.00000 -0.00059 -0.00059 -2.45464 D5 2.87005 0.00000 0.00000 -0.00054 -0.00054 2.86951 D6 -0.33600 0.00000 0.00000 -0.00059 -0.00059 -0.33659 D7 1.98803 0.00000 0.00000 -0.00015 -0.00015 1.98788 D8 -2.19921 0.00000 0.00000 -0.00014 -0.00014 -2.19935 D9 -0.04919 0.00000 0.00000 -0.00014 -0.00014 -0.04933 D10 -1.09150 0.00000 0.00000 -0.00010 -0.00010 -1.09160 D11 1.00445 0.00000 0.00000 -0.00009 -0.00009 1.00436 D12 -3.12871 0.00000 0.00000 -0.00009 -0.00009 -3.12880 D13 1.06694 0.00000 0.00000 0.00006 0.00006 1.06701 D14 -2.13430 0.00000 0.00000 0.00002 0.00002 -2.13428 D15 -0.87952 0.00000 0.00000 0.00009 0.00009 -0.87943 D16 -3.01641 0.00000 0.00000 0.00007 0.00007 -3.01633 D17 1.22134 0.00000 0.00000 0.00010 0.00010 1.22144 D18 1.24196 0.00000 0.00000 0.00009 0.00009 1.24205 D19 -0.89492 0.00000 0.00000 0.00007 0.00007 -0.89485 D20 -2.94036 0.00000 0.00000 0.00010 0.00010 -2.94027 D21 -3.03851 0.00000 0.00000 0.00009 0.00009 -3.03842 D22 1.10779 0.00000 0.00000 0.00007 0.00007 1.10786 D23 -0.93765 0.00000 0.00000 0.00010 0.00010 -0.93755 D24 1.05931 0.00000 0.00000 -0.00012 -0.00012 1.05920 D25 -3.13070 0.00000 0.00000 -0.00010 -0.00010 -3.13079 D26 -1.02845 0.00000 0.00000 -0.00010 -0.00010 -1.02855 D27 -1.07218 0.00000 0.00000 -0.00015 -0.00015 -1.07233 D28 1.02099 0.00000 0.00000 -0.00013 -0.00013 1.02086 D29 3.12324 0.00000 0.00000 -0.00014 -0.00014 3.12310 D30 -3.09546 0.00000 0.00000 -0.00014 -0.00014 -3.09560 D31 -1.00228 0.00000 0.00000 -0.00012 -0.00012 -1.00240 D32 1.09997 0.00000 0.00000 -0.00013 -0.00013 1.09984 D33 -1.32834 0.00000 0.00000 0.00001 0.00001 -1.32833 D34 0.78688 0.00000 0.00000 0.00002 0.00002 0.78691 D35 2.83404 0.00000 0.00000 0.00001 0.00001 2.83404 D36 1.22330 0.00000 0.00000 -0.00028 -0.00028 1.22302 D37 1.85882 0.00000 0.00000 0.00050 0.00050 1.85932 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001090 0.001800 YES RMS Displacement 0.000248 0.001200 YES Predicted change in Energy=-2.073092D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0961 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0929 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0876 -DE/DX = 0.0 ! ! R4 R(1,5) 1.4878 -DE/DX = 0.0 ! ! R5 R(5,7) 1.4932 -DE/DX = 0.0 ! ! R6 R(5,15) 1.3259 -DE/DX = 0.0 ! ! R7 R(6,20) 0.9632 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0969 -DE/DX = 0.0 ! ! R9 R(7,9) 1.5335 -DE/DX = 0.0 ! ! R10 R(7,18) 1.0921 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0926 -DE/DX = 0.0 ! ! R12 R(9,11) 1.517 -DE/DX = 0.0 ! ! R13 R(9,19) 1.4271 -DE/DX = 0.0 ! ! R14 R(11,12) 1.0889 -DE/DX = 0.0 ! ! R15 R(11,13) 1.088 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0905 -DE/DX = 0.0 ! ! R17 R(15,16) 1.4961 -DE/DX = 0.0116 ! ! R18 R(16,17) 0.9685 -DE/DX = 0.0 ! ! R19 R(19,20) 1.4231 -DE/DX = 0.0 ! ! A1 A(2,1,3) 106.5433 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.1422 -DE/DX = 0.0 ! ! A3 A(2,1,5) 111.0877 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.0287 -DE/DX = 0.0 ! ! A5 A(3,1,5) 111.6376 -DE/DX = 0.0 ! ! A6 A(4,1,5) 110.2635 -DE/DX = 0.0 ! ! A7 A(1,5,7) 123.7483 -DE/DX = 0.0 ! ! A8 A(1,5,15) 120.1016 -DE/DX = 0.0 ! ! A9 A(7,5,15) 116.0549 -DE/DX = 0.0 ! ! A10 A(5,7,8) 109.3609 -DE/DX = 0.0 ! ! A11 A(5,7,9) 115.1819 -DE/DX = 0.0 ! ! A12 A(5,7,18) 109.7685 -DE/DX = 0.0 ! ! A13 A(8,7,9) 106.6772 -DE/DX = 0.0 ! ! A14 A(8,7,18) 106.6861 -DE/DX = 0.0 ! ! A15 A(9,7,18) 108.7993 -DE/DX = 0.0 ! ! A16 A(7,9,10) 109.593 -DE/DX = 0.0 ! ! A17 A(7,9,11) 111.8473 -DE/DX = 0.0 ! ! A18 A(7,9,19) 112.5083 -DE/DX = 0.0 ! ! A19 A(10,9,11) 110.1329 -DE/DX = 0.0 ! ! A20 A(10,9,19) 108.1591 -DE/DX = 0.0 ! ! A21 A(11,9,19) 104.4436 -DE/DX = 0.0 ! ! A22 A(9,11,12) 109.7447 -DE/DX = 0.0 ! ! A23 A(9,11,13) 110.5373 -DE/DX = 0.0 ! ! A24 A(9,11,14) 110.7215 -DE/DX = 0.0 ! ! A25 A(12,11,13) 108.7384 -DE/DX = 0.0 ! ! A26 A(12,11,14) 108.3946 -DE/DX = 0.0 ! ! A27 A(13,11,14) 108.6477 -DE/DX = 0.0 ! ! A28 A(5,15,16) 111.1893 -DE/DX = 0.0 ! ! A29 A(15,16,17) 99.597 -DE/DX = 0.0 ! ! A30 A(9,19,20) 109.333 -DE/DX = 0.0 ! ! A31 A(6,20,19) 102.1904 -DE/DX = 0.0 ! ! D1 D(2,1,5,7) -75.6834 -DE/DX = 0.0 ! ! D2 D(2,1,5,15) 100.6236 -DE/DX = 0.0 ! ! D3 D(3,1,5,7) 43.0858 -DE/DX = 0.0 ! ! D4 D(3,1,5,15) -140.6072 -DE/DX = 0.0 ! ! D5 D(4,1,5,7) 164.4416 -DE/DX = 0.0 ! ! D6 D(4,1,5,15) -19.2514 -DE/DX = 0.0 ! ! D7 D(1,5,7,8) 113.9055 -DE/DX = 0.0 ! ! D8 D(1,5,7,9) -126.0056 -DE/DX = 0.0 ! ! D9 D(1,5,7,18) -2.8182 -DE/DX = 0.0 ! ! D10 D(15,5,7,8) -62.5383 -DE/DX = 0.0 ! ! D11 D(15,5,7,9) 57.5506 -DE/DX = 0.0 ! ! D12 D(15,5,7,18) -179.262 -DE/DX = 0.0 ! ! D13 D(1,5,15,16) 61.1313 -DE/DX = 0.0 ! ! D14 D(7,5,15,16) -122.2864 -DE/DX = 0.0 ! ! D15 D(5,7,9,10) -50.393 -DE/DX = 0.0 ! ! D16 D(5,7,9,11) -172.8274 -DE/DX = 0.0 ! ! D17 D(5,7,9,19) 69.9774 -DE/DX = 0.0 ! ! D18 D(8,7,9,10) 71.1593 -DE/DX = 0.0 ! ! D19 D(8,7,9,11) -51.2751 -DE/DX = 0.0 ! ! D20 D(8,7,9,19) -168.4704 -DE/DX = 0.0 ! ! D21 D(18,7,9,10) -174.0939 -DE/DX = 0.0 ! ! D22 D(18,7,9,11) 63.4717 -DE/DX = 0.0 ! ! D23 D(18,7,9,19) -53.7235 -DE/DX = 0.0 ! ! D24 D(7,9,11,12) 60.6941 -DE/DX = 0.0 ! ! D25 D(7,9,11,13) -179.3757 -DE/DX = 0.0 ! ! D26 D(7,9,11,14) -58.9258 -DE/DX = 0.0 ! ! D27 D(10,9,11,12) -61.4315 -DE/DX = 0.0 ! ! D28 D(10,9,11,13) 58.4987 -DE/DX = 0.0 ! ! D29 D(10,9,11,14) 178.9486 -DE/DX = 0.0 ! ! D30 D(19,9,11,12) -177.3567 -DE/DX = 0.0 ! ! D31 D(19,9,11,13) -57.4265 -DE/DX = 0.0 ! ! D32 D(19,9,11,14) 63.0234 -DE/DX = 0.0 ! ! D33 D(7,9,19,20) -76.1083 -DE/DX = 0.0 ! ! D34 D(10,9,19,20) 45.0851 -DE/DX = 0.0 ! ! D35 D(11,9,19,20) 162.3783 -DE/DX = 0.0 ! ! D36 D(5,15,16,17) 70.0898 -DE/DX = 0.0 ! ! D37 D(9,19,20,6) 106.5024 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-NODE234\Freq\UwB97XD\Aug-CC-pVTZ\C5H11O4(2)\ROOT\15-Nov-2017\ 0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/Aug-CC-pVTZ Freq\\Titel\\0,2\C,-2.0084303679,-1.039979465,1.0773528107\H,-2.34057 34137,-2.0844993635,1.0828283134\H,-1.5440494314,-0.8560087941,2.04939 90697\H,-2.8865163119,-0.4059062472,0.9781509532\C,-1.0602090509,-0.78 56284454,-0.0405885785\H,-0.1569602253,1.3549532699,1.506471196\C,0.36 64111557,-1.2266408915,-0.0349181534\H,0.5158043878,-1.9846145488,-0.8 135522536\C,1.3930826733,-0.1181363416,-0.2970854752\H,1.1103272941,0. 4385425896,-1.1936953191\C,2.7968300742,-0.6730153935,-0.4480155798\H, 2.8320440005,-1.3600112106,-1.2920988695\H,3.5085104054,0.1312917677,- 0.6220709308\H,3.0960065098,-1.2151384403,0.4496083983\O,-1.4839031368 ,-0.1986056397,-1.1514045778\O,-2.0101220262,1.1735993747,-0.871029718 7\H,-1.1799807839,1.6243078046,-0.6572179993\H,0.6011960838,-1.7055650 545,0.918080879\O,1.4897388931,0.8045619573,0.7872856265\O,0.366026270 3,1.677456072,0.7647202091\\Version=EM64L-G09RevD.01\State=2-A\HF=-497 .8477394\S2=0.761804\S2-1=0.\S2A=0.750076\RMSD=4.260e-09\RMSF=2.111e-0 3\ZeroPoint=0.1615213\Thermal=0.1731856\Dipole=0.5713993,-0.8246614,0. 664117\DipoleDeriv=-0.112628,0.0597959,0.0944246,0.0291494,0.0516306,0 .0929189,0.0393483,0.0362637,0.0048836,0.0507106,-0.0791205,0.0526502, -0.0846984,-0.1161201,0.0357766,0.0162949,0.008276,0.034692,0.01791,-0 .0425297,-0.0918077,-0.0140902,0.0648378,-0.057887,-0.0579336,-0.00059 99,-0.0997209,-0.0170542,0.0318383,0.0200779,0.0872132,0.0465929,-0.01 57933,-0.006605,0.0293905,0.061065,0.501539,0.0953965,-0.1033305,-0.09 23079,-0.0310142,-0.2629064,-0.2727671,0.2034126,0.1837805,0.2359305,0 .0544739,0.0498,0.0579275,0.2340288,0.1140114,0.0460146,0.1311002,0.26 77929,-0.1535887,-0.1432346,0.0371775,-0.0714054,0.0137534,0.055622,0. 1891315,0.0127334,0.0908646,0.0040124,0.0518121,0.0067664,0.0735284,-0 .0457309,-0.0655688,0.0556037,-0.1212831,-0.0208735,0.3885595,0.116856 2,-0.008779,0.1724847,0.5058574,0.1820264,-0.0822088,0.2319804,0.41969 14,0.0229421,0.0113137,-0.0565921,0.0251191,-0.0496309,0.0694975,0.006 1231,0.0102824,-0.0598739,-0.0393204,0.0256931,0.0304456,-0.0167142,0. 0335817,-0.0456347,0.056277,-0.067023,0.0661028,0.0484661,0.0010001,-0 .0196769,0.02679,-0.0029981,-0.0888207,0.008255,-0.0906061,-0.0287053, -0.0617528,-0.0472197,0.0223144,-0.1004767,-0.0223796,0.0324629,0.0155 187,0.0243988,0.0778494,0.0363665,0.0107189,0.0066737,0.0401858,0.0262 47,0.0684592,-0.0619116,0.0954645,-0.0575434,-0.2740652,-0.3100891,0.1 683747,-0.4654427,0.8459947,-0.4755166,0.1044625,-0.1146485,-0.2399124 ,-0.3332694,0.1772074,-0.1550723,0.4725056,-1.1480244,0.591989,0.03387 45,-0.1248716,-0.2813128,0.2391658,0.0780721,0.0219357,0.0160145,0.230 6573,-0.0050848,0.086769,-0.0203021,0.28356,0.0199194,0.0211242,-0.031 5628,-0.0063025,0.0296269,0.0487193,-0.0337715,0.0933214,-0.0690607,-0 .1444439,-0.207327,-0.0466887,-0.126044,-0.3522767,-0.0613925,-0.06916 48,-0.1447152,-0.3588814,-0.4293993,0.0942181,0.0028694,-0.0234363,-0. 3146334,-0.2128783,-0.0733106,-0.1925743,-0.2743979\Polar=95.099648,-7 .905726,88.387159,-2.8145016,-4.0608335,76.2044331\PG=C01 [X(C5H11O4)] \NImag=1\\0.54081193,-0.03943194,0.51978047,0.03996590,-0.00755832,0.5 1862454,-0.06537517,-0.07398027,-0.00276536,0.06898246,-0.06652404,-0. 27470335,-0.00654190,0.07991076,0.29948459,-0.00025266,0.00134828,-0.0 3993231,-0.00215191,0.00111931,0.04705964,-0.09731906,-0.01653423,-0.0 9884972,-0.00456871,-0.00129781,-0.00891457,0.10148221,-0.01729971,-0. 05106345,-0.04119889,-0.01460919,-0.00624341,-0.02848200,0.02343496,0. 05401827,-0.10032629,-0.04218469,-0.24790610,-0.00114092,-0.00065633,- 0.00095926,0.10759935,0.04204165,0.27298482,-0.22460584,0.12997975,-0. 02024620,0.00942531,-0.00650487,0.00117319,-0.00933466,0.00634622,0.00 016356,0.24439701,0.13257576,-0.13939946,0.01437164,0.02477757,-0.0169 3116,0.00321775,-0.00732864,0.00405357,0.00003490,-0.14178384,0.148807 21,-0.02291050,0.01506368,-0.05229656,0.00097535,-0.00111431,-0.000586 84,-0.02171650,0.01774759,-0.00071886,0.02071873,-0.01767263,0.0517435 1,-0.15143358,-0.00131100,0.07089503,-0.00718278,-0.00419511,0.0089458 0,0.01093801,0.00357376,-0.01051708,-0.02006427,-0.00665648,0.02153277 ,0.51441162,-0.00398720,-0.05704113,0.02696272,-0.01742845,-0.00000053 ,0.02363302,0.00285260,0.00009058,0.00109640,0.01127219,0.00387821,-0. 01548780,-0.10833702,0.24061293,0.07185498,0.02683941,-0.14369000,0.00 831649,0.00766443,-0.00531592,0.01902491,0.00745668,-0.02067337,-0.001 65180,-0.00199266,0.00203686,-0.07186418,-0.15282985,0.44133422,-0.000 49835,0.00008717,-0.00021043,0.00001314,0.00017292,0.00024095,0.000220 59,-0.00040332,0.00048697,-0.00033648,-0.00013785,-0.00008445,0.001112 93,0.00021098,-0.00063942,0.18200188,-0.00080333,-0.00004692,-0.000578 47,0.00017826,0.00003222,0.00032992,-0.00033251,-0.00047252,0.00094478 ,0.00010053,0.00006940,0.00018474,0.00058072,0.00046952,0.00050690,0.0 6212973,0.09435696,-0.00009732,-0.00000537,0.00079119,0.00002806,-0.00 000533,-0.00024356,-0.00012674,0.00000598,-0.00036855,-0.00011605,-0.0 0013464,-0.00000441,-0.00008493,0.00042644,0.00120578,-0.20880562,-0.1 4261556,0.31720516,-0.01351576,0.00645627,-0.00114906,0.00027293,0.000 02320,-0.00026814,0.00033535,-0.00000018,-0.00059700,-0.00078518,-0.00 094231,0.00160030,-0.19398692,0.04271896,0.02776515,0.00046640,-0.0003 7800,0.00072136,0.46412407,-0.00626992,0.00689628,-0.00100380,0.000864 97,-0.00057270,-0.00025530,-0.00020312,0.00009365,0.00146898,-0.000279 55,0.00040261,0.00240138,0.04364597,-0.06980621,0.00969823,-0.00034377 ,-0.00050802,-0.00072028,-0.04263544,0.47941638,0.01800675,-0.00662398 ,0.00406919,0.00056836,0.00016097,0.00012630,-0.00010942,-0.00063188,0 .00056973,0.00316850,0.00150957,-0.00289046,0.01282782,0.01152828,-0.0 6861629,0.00041973,-0.00029057,-0.00012671,0.01154303,-0.01911441,0.59 194815,-0.00157486,0.00098386,-0.00114363,-0.00033632,-0.00026403,0.00 035620,0.00024049,-0.00000403,-0.00013924,-0.00074858,-0.00034607,0.00 024138,-0.01394040,0.02183466,0.01902179,-0.00014871,0.00005076,-0.000 06468,-0.04275226,0.02645543,0.02581300,0.05928541,0.00003596,-0.00100 901,0.00030377,-0.00008582,-0.00007486,-0.00008937,-0.00004081,-0.0000 4304,-0.00031782,0.00002376,-0.00003984,-0.00023744,0.00830342,-0.0043 6189,-0.00270389,0.00000436,0.00001295,0.00011113,0.01797034,-0.162854 92,-0.12230864,-0.02320629,0.17699894,0.00023607,-0.00105080,0.0002274 1,0.00000591,0.00002880,-0.00009305,-0.00033104,0.00007492,0.00019781, 0.00028720,0.00013136,0.00004820,0.00577149,0.00058978,0.00319301,-0.0 0004098,0.00017946,-0.00006079,0.01677789,-0.12050380,-0.17396747,-0.0 2661197,0.13591470,0.18651713,-0.00153523,0.00024998,-0.00164167,-0.00 016618,-0.00042113,0.00015986,0.00009309,0.00013392,0.00026955,-0.0000 1907,-0.00019196,0.00048344,-0.03409655,-0.01527437,0.00684328,-0.0026 2151,0.00686463,0.00141704,-0.11234350,-0.04325214,0.01542842,0.002726 23,0.00252298,0.00055333,0.51995929,0.00400946,-0.00261213,0.00093127, -0.00019452,-0.00004721,-0.00008168,-0.00009014,0.00013638,-0.00038953 ,0.00098574,0.00011124,-0.00108507,-0.00435219,0.01568078,-0.00501945, 0.00073192,0.00121609,-0.00114921,-0.03057916,-0.12005726,0.02835932,- 0.01284292,-0.01734915,0.00358697,-0.04005204,0.48609141,0.00130003,-0 .00136097,0.00022801,-0.00047601,-0.00005246,-0.00004020,0.00006482,0. 00030387,-0.00031601,0.00036187,0.00007620,-0.00014950,0.00366394,-0.0 0049756,-0.00029968,0.00061186,-0.00048073,-0.00305624,0.01116007,0.02 546065,-0.08325032,-0.01514777,-0.02006060,0.00180665,0.04728650,-0.07 847984,0.54437900,-0.00013047,0.00018908,-0.00011096,0.00011761,0.0000 7194,-0.00005725,0.00008738,-0.00004639,-0.00012802,-0.00009312,0.0000 0847,0.00000496,0.00126792,-0.00040576,0.00073444,-0.00020020,-0.00001 719,0.00011821,0.00385424,-0.01368358,0.01871359,0.00055229,0.00067077 ,-0.00046031,-0.06625036,0.03279443,-0.05443353,0.07564516,-0.00021390 ,0.00022291,-0.00005097,0.00013547,0.00004229,-0.00004345,0.00002990,- 0.00005787,-0.00014178,-0.00007800,0.00001041,0.00001494,0.00153626,-0 .00014370,0.00040860,-0.00001019,-0.00021450,0.00018312,0.00372099,-0. 01206376,0.02055617,0.00042761,0.00034803,-0.00040201,0.03664866,-0.12 374525,0.11653860,-0.03559841,0.13462946,0.00011586,-0.00000319,0.0000 0792,-0.00002561,-0.00001215,0.00001753,-0.00000801,-0.00001259,0.0000 9281,0.00002401,0.00000320,-0.00002059,-0.00100135,0.00072519,-0.00077 913,-0.00027318,0.00008819,0.00060432,-0.00035261,0.00560694,-0.003487 61,0.00057606,0.00074643,0.00006485,-0.04963207,0.11009548,-0.21366942 ,0.05844766,-0.11368701,0.24262257,-0.00064991,0.00032362,-0.00036363, -0.00002686,-0.00002788,0.00005683,0.00004610,-0.00002337,0.00005229,- 0.00015941,-0.00004722,0.00016793,-0.00090100,-0.00255466,0.00156298,0 .00017398,-0.00036989,0.00006143,-0.02825939,0.00380991,0.00143920,-0. 00011896,0.00143003,0.00056516,-0.18527583,0.04075831,0.00464027,-0.00 945586,0.00308098,0.00163542,0.50006572,-0.00122163,0.00068461,-0.0005 4266,0.00002930,-0.00006836,0.00005778,0.00005861,-0.00002027,0.000144 32,-0.00028773,-0.00004541,0.00034818,-0.00230115,-0.00418034,0.001729 02,0.00033617,-0.00166949,-0.00013574,-0.02424536,0.00916632,0.0024146 7,-0.00018006,0.00112462,0.00030942,0.03589246,-0.09107890,0.00088369, 0.01631059,-0.00578257,-0.00271610,0.03916960,0.57754004,0.00004381,-0 .00002443,0.00007051,0.00001492,0.00001859,0.00002579,-0.00000453,-0.0 0007706,0.00003562,0.00000514,-0.00002409,-0.00003946,0.00033301,0.000 96325,-0.00049236,0.00076981,-0.00148418,0.00051775,0.00902923,-0.0000 8457,0.00028992,-0.00057683,-0.00081948,0.00006566,-0.00069007,0.00446 510,-0.08021814,-0.02444317,0.00950095,0.00633950,0.00657114,0.0011245 3,0.57952330,0.00016592,-0.00006122,0.00007226,-0.00000522,0.00000311, -0.00001477,-0.00001090,0.00002336,-0.00002206,0.00005179,0.00001609,- 0.00002961,0.00015307,0.00000260,-0.00029022,-0.00015461,0.00053820,-0 .00007043,0.00044859,0.00006221,0.00042659,-0.00105050,-0.00062367,0.0 0006967,0.00186444,0.01796729,0.02537733,0.00115657,-0.00011238,-0.000 63176,-0.04732153,0.00337422,0.00455744,0.05087901,-0.00005840,0.00003 946,-0.00002766,-0.00000246,0.00000491,0.00000630,0.00000316,-0.000014 38,0.00001069,-0.00002499,-0.00001494,0.00001059,0.00011824,0.00005061 ,0.00027209,0.00020262,-0.00038679,0.00006583,-0.00078494,-0.00009090, 0.00008569,-0.00044655,0.00053547,0.00022972,-0.00261001,-0.00860143,- 0.00917515,-0.00020677,-0.00009557,0.00037375,0.00557786,-0.15345347,- 0.13328267,-0.00634357,0.16485826,-0.00007277,0.00002104,-0.00005074,0 .00000799,0.00000585,0.00000466,0.00000418,-0.00000702,0.00000773,-0.0 0002634,-0.00000627,0.00001309,0.00008493,0.00018859,0.00023437,-0.000 10999,-0.00004663,0.00003728,-0.00037369,-0.00021908,-0.00026792,0.000 29379,0.00045395,0.00052354,-0.00162867,-0.00051406,-0.00327525,0.0003 7541,-0.00002718,0.00036706,0.00689675,-0.13370681,-0.21077923,-0.0065 1781,0.14652166,0.22560285,-0.00046560,0.00023818,-0.00025717,-0.00000 292,-0.00003615,0.00003009,0.00003185,-0.00000532,0.00003911,-0.000111 29,-0.00002414,0.00012585,-0.00026526,-0.00153115,0.00067758,0.0000773 8,-0.00029105,-0.00006810,-0.00522012,0.00374979,0.00017162,0.00030519 ,0.00036096,-0.00009263,-0.02086160,-0.02477979,0.00498114,0.00094482, -0.00012525,-0.00052816,-0.16120127,-0.12980593,0.02821965,0.00119270, 0.00230116,-0.00087780,0.17674599,0.00006273,-0.00005240,0.00001244,-0 .00000371,0.00000447,0.00000015,0.00000307,-0.00000400,-0.00002162,0.0 0000808,-0.00000275,-0.00002578,0.00052584,0.00049171,-0.00004116,0.00 000625,0.00005796,0.00001588,0.00185454,-0.00053345,-0.00069325,0.0001 8765,0.00007313,0.00021467,0.00965152,0.00984348,-0.00291396,-0.000696 69,0.00078801,0.00003018,-0.13321530,-0.20051832,0.03416335,-0.0118235 3,-0.01366999,0.00469629,0.14255029,0.21355603,-0.00003121,0.00003454, 0.00000013,0.00000398,0.00000185,-0.00001512,0.00000002,0.00001283,-0. 00001442,-0.00000889,-0.00000624,0.00000898,0.00000372,0.00011743,0.00 045991,-0.00000854,0.00009505,-0.00001720,0.00044629,-0.00066830,0.000 25724,-0.00004162,0.00040825,0.00014805,0.00197465,0.00156637,-0.00236 121,-0.00029979,-0.00049914,0.00006395,0.02788214,0.03372028,-0.054880 52,-0.01760652,-0.01826542,0.00521887,-0.03087965,-0.03625210,0.054096 07,0.00003907,-0.00004000,0.00001860,-0.00001760,-0.00000807,0.0000052 0,-0.00001627,0.00001661,0.00004013,0.00002324,0.00000124,-0.00000375, -0.00001900,0.00017607,0.00005011,0.00000960,0.00003070,0.00008572,0.0 0186629,0.00080351,-0.00120465,-0.00005674,-0.00013015,-0.00002823,-0. 00988649,0.01649033,-0.02908307,-0.00508750,0.00217777,0.00182531,-0.0 6701212,0.03356424,-0.05662068,-0.00063977,-0.00115608,0.00134008,0.00 642060,-0.00935174,0.01845358,0.07339259,0.00004190,-0.00002192,0.0000 2771,-0.00000865,0.00000332,-0.00000655,0.00000239,0.00000272,-0.00002 594,0.00000916,-0.00000400,-0.00001007,-0.00002740,-0.00011377,0.00001 763,0.00006438,0.00002445,-0.00003833,-0.00106174,0.00025547,-0.000550 15,0.00005486,-0.00000771,-0.00016118,0.00401431,-0.00796309,0.0106393 7,0.00209802,0.00002226,-0.00087375,0.03399152,-0.11285085,0.10931584, -0.00638127,0.01165993,-0.01738201,0.00768965,-0.01094555,0.01971460,- 0.04035946,0.11873213,-0.00001433,0.00000443,-0.00001221,-0.00001375,- 0.00001222,0.00000058,0.00000146,0.00001332,0.00000862,-0.00000004,0.0 0000116,0.00000849,-0.00009201,-0.00009632,0.00006860,-0.00003679,0.00 007476,-0.00005405,0.00005744,-0.00052053,0.00057595,-0.00012500,0.000 11981,-0.00007730,0.00084488,-0.00212844,0.00290150,0.00081184,-0.0006 3502,0.00085880,-0.05835057,0.10982825,-0.23013969,-0.00613606,0.01346 082,-0.01894967,-0.00087309,0.00081194,-0.00340624,0.06417601,-0.12076 575,0.24699972,0.01651150,-0.00390701,0.01451400,-0.00186202,-0.001052 45,0.00097958,-0.00284379,-0.00139030,0.00442910,0.00058963,0.00029507 ,0.00010011,-0.08018978,0.02898748,-0.00881015,-0.00040313,-0.00091142 ,-0.00024399,-0.01800524,0.01843431,-0.03621231,0.00229287,-0.00092949 ,-0.00171077,0.00237540,-0.00089636,-0.00055375,-0.00009018,0.00063514 ,-0.00101718,0.00040049,0.00083301,-0.00062895,-0.00003342,0.00000655, 0.00006863,0.00022487,-0.00015078,0.00010237,-0.00019368,-0.00000669,0 .00013104,0.09210348,-0.00212594,0.00214105,0.02236758,0.00538537,0.00 115862,-0.00377956,0.00068432,-0.00168530,-0.00219221,0.00278727,-0.00 048360,-0.00407163,0.00956692,-0.05311449,-0.03976128,-0.00018148,0.00 221628,0.00082341,0.02294895,-0.00922757,0.03156834,-0.00860516,0.0051 6085,0.00247887,-0.00065798,0.00537169,0.00016424,-0.00105198,-0.00044 996,-0.00011030,-0.00058720,-0.00160461,0.00012939,0.00024198,0.000009 44,-0.00019864,-0.00071321,0.00014659,-0.00000092,-0.00000884,0.000150 00,-0.00004457,-0.00807623,0.04076936,-0.01090528,0.01308883,-0.040069 59,-0.00174262,-0.00077205,-0.00031012,0.00418027,0.00289921,-0.004700 45,-0.00216900,-0.00049154,0.00238596,-0.03822692,0.08241297,-0.235845 46,0.00014569,-0.00076195,-0.00118791,-0.01870918,0.00837011,-0.011935 87,0.00209043,-0.00117292,-0.00046318,0.00275409,0.00150001,-0.0012310 6,-0.00009712,-0.00075687,0.00064484,-0.00009867,0.00012219,0.00040315 ,-0.00004500,0.00001089,-0.00001230,0.00001923,-0.00009186,0.00003952, 0.00023247,-0.00015077,0.00011496,0.02740558,0.02481205,0.34877781,-0. 00094332,-0.00316401,0.00157718,0.00092982,0.00009711,-0.00025295,0.00 069063,-0.00014215,-0.00049820,0.00131184,-0.00023039,-0.00096793,-0.0 2707031,0.03137034,-0.04346401,-0.00085794,0.00044466,0.00025263,0.004 24653,0.00324400,-0.00092820,-0.00100081,0.00070699,0.00099469,0.00040 532,0.00004162,-0.00027066,-0.00037304,-0.00014456,0.00028899,0.000016 05,-0.00023183,0.00022584,-0.00001553,0.00006032,-0.00000912,-0.000118 13,-0.00001680,-0.00000624,0.00007931,-0.00000309,-0.00002499,-0.01729 213,-0.04297384,0.03040118,0.44654714,0.00201803,-0.00356807,-0.006942 17,-0.00469964,-0.00222232,0.00304824,-0.00169497,0.00114553,0.0008890 3,-0.00182102,-0.00027018,0.00377473,0.05827062,-0.06134663,0.13890695 ,-0.00012034,-0.00281011,-0.00128197,-0.01368223,-0.00018141,-0.011485 04,0.00641174,-0.00417223,-0.00244232,-0.00083598,-0.00686411,0.000343 98,0.00111408,0.00115123,-0.00083854,0.00081795,0.00214024,-0.00054692 ,-0.00029318,-0.00001891,0.00023681,0.00091313,-0.00011581,-0.00006489 ,-0.00031471,-0.00008871,-0.00000656,-0.01661476,0.04485995,-0.1193303 8,0.16245361,0.14748925,0.00258815,0.00261394,0.00104597,-0.00122008,0 .00022281,0.00008287,-0.00080784,-0.00019471,0.00106678,-0.00180277,0. 00076186,-0.00004951,-0.00732121,0.02182972,0.02694520,0.00107013,-0.0 0027349,0.00135338,-0.00144786,0.00041226,-0.00309722,0.00052053,-0.00 026912,-0.00046722,-0.00049453,-0.00172949,-0.00144952,-0.00004649,-0. 00002697,0.00009145,0.00024442,0.00033518,0.00025893,-0.00016260,0.000 10942,0.00006794,0.00011466,-0.00003285,-0.00004447,0.00003826,-0.0000 6096,0.00000127,0.00700759,-0.02634415,-0.05612870,0.10159468,0.046186 66,0.05833651,-0.00059201,0.00080501,0.00010891,0.00037084,0.00028670, -0.00034863,0.00026232,-0.00004278,-0.00039506,-0.00012025,-0.00016811 ,-0.00009131,0.00146247,-0.00087641,-0.00208517,0.00189241,0.00005531, 0.00070029,0.00066961,0.00011595,0.00055102,-0.00046523,0.00016435,0.0 0015257,0.00023525,0.00328005,0.00001513,-0.00045910,-0.00019364,0.000 70759,-0.00038061,-0.00070776,0.00014685,0.00017679,-0.00010498,-0.000 10833,-0.00020261,0.00005305,0.00004329,0.00019370,-0.00002255,0.00005 800,0.01441949,0.01417876,0.00724287,-0.40091448,-0.18808589,-0.092670 38,0.38558899,-0.00002261,-0.00079029,-0.00012713,-0.00022659,0.000041 10,0.00003379,-0.00004450,0.00004594,-0.00011970,-0.00016578,-0.000019 61,0.00014795,-0.00221263,-0.00123703,0.00318848,0.00056801,0.00053212 ,0.00119678,0.00006799,0.00013549,-0.00121846,0.00019662,-0.00012891,0 .00002337,0.00068912,0.00008858,0.00092045,0.00044401,0.00019543,-0.00 028611,-0.00003139,-0.00004006,-0.00027546,0.00004112,-0.00001520,-0.0 0000418,-0.00007931,-0.00000884,0.00001500,-0.00008327,0.00004784,0.00 000136,-0.01931101,-0.03029723,-0.01232010,-0.15099628,-0.12293874,-0. 04445948,0.17378219,0.15712964,0.00024726,0.00026063,-0.00083144,-0.00 004472,0.00006067,-0.00012645,0.00012512,0.00015961,-0.00035617,0.0000 7824,0.00009189,0.00018419,0.00084436,0.00024676,0.00052390,-0.0016934 2,0.00025496,-0.00276861,-0.00004097,0.00043988,-0.00006844,-0.0001628 9,-0.00011978,0.00002571,0.00036142,0.00166011,0.00308871,0.00025139,0 .00002073,-0.00046512,-0.00023825,-0.00033807,-0.00063373,0.00020009,- 0.00016026,-0.00007219,-0.00006706,0.00003226,0.00008196,-0.00010699,0 .00010966,0.00001234,-0.00408075,-0.00804213,-0.00185596,-0.08397110,- 0.04871480,-0.02603760,0.08451412,0.05601499,0.03064027,0.00060633,-0. 00059806,-0.00022502,-0.00044535,-0.00018201,0.00019312,-0.00040449,0. 00032747,0.00068005,0.00043696,0.00000210,-0.00001706,-0.00227333,0.01 302869,-0.02644511,-0.00008948,0.00006969,-0.00016689,-0.06272339,0.02 343868,-0.04824575,0.00045568,-0.00233952,0.00336417,0.00384619,-0.009 90546,0.02121534,-0.00285475,-0.00319763,0.00019068,0.00139206,-0.0003 5857,0.00087009,-0.00004075,-0.00004884,0.00000728,0.00006395,0.000187 36,-0.00033267,-0.00048375,0.00013627,-0.00044876,-0.00698212,0.005782 68,-0.00221653,-0.00058842,-0.00165282,-0.00052945,-0.00024838,-0.0004 2649,-0.00003351,0.06906037,-0.00060380,0.00052457,0.00008130,-0.00003 948,-0.00004440,-0.00012335,0.00025892,-0.00006874,-0.00056189,-0.0003 1323,-0.00011309,-0.00003009,0.00082393,-0.00628777,0.00958624,0.00008 734,-0.00031337,0.00011952,0.02519763,-0.09401684,0.09718386,-0.004980 84,0.01051588,-0.01973482,0.00404213,-0.01347205,0.02387978,-0.0034606 9,-0.00294295,0.00051110,0.00111072,0.00026638,-0.00053388,0.00000375, 0.00005726,-0.00013801,0.00007936,0.00003645,-0.00026463,-0.00045464,0 .00059039,-0.00019018,0.00289543,0.00019217,0.00097885,0.00028644,-0.0 0006194,-0.00010371,-0.00002232,0.00019385,0.00013683,-0.02657776,0.10 237845,0.00089479,-0.00052282,0.00030454,-0.00031345,-0.00008668,0.000 00695,-0.00002284,-0.00001278,0.00030397,0.00012118,0.00004796,0.00021 654,0.00228009,-0.00092341,0.00044568,-0.00001609,0.00013892,-0.000107 91,-0.05064482,0.09997688,-0.24832894,-0.00457697,0.01019638,-0.019246 01,-0.00171827,0.00183340,-0.00659524,0.00092587,0.00033645,0.00090695 ,-0.00008428,-0.00009585,0.00005830,-0.00005952,0.00012454,0.00004356, 0.00013269,-0.00019263,0.00029346,0.00067718,-0.00009397,0.00013603,-0 .00038992,0.00062219,0.00058376,0.00020094,-0.00083585,0.00009361,0.00 003162,-0.00012071,-0.00007173,0.05243558,-0.11000055,0.26884892,-0.00 040005,-0.00012867,-0.00006129,0.00000868,-0.00001369,0.00004780,0.000 07462,-0.00007035,0.00004382,-0.00004606,0.00002878,0.00003795,0.00354 810,0.00062149,0.00047470,-0.02866436,0.02477571,-0.01122246,-0.000591 01,-0.01778153,-0.02199596,-0.00383848,-0.00467964,0.00049341,-0.08360 873,-0.00006815,-0.02184963,-0.00032978,-0.00636629,-0.00961373,-0.006 17202,0.02548048,0.02695729,-0.00496583,0.00262646,0.00065958,0.001592 74,0.00052800,0.00077547,0.00108988,0.00020143,0.00030460,-0.00149579, 0.00061439,-0.00109681,-0.00050335,-0.00061962,-0.00085567,-0.00060086 ,0.00024686,0.00065446,0.00118416,0.00162725,0.00003542,0.30665002,-0. 00052416,0.00036671,-0.00014604,0.00004676,-0.00003518,-0.00000460,0.0 0012300,-0.00010980,-0.00011257,-0.00023978,-0.00006057,0.00007897,0.0 0445159,-0.00008632,0.00022834,0.00079883,0.00007660,0.00134437,-0.006 19103,-0.02814364,-0.03214661,-0.00603663,-0.00552840,0.00050332,-0.02 743296,-0.10324512,-0.06989670,0.00305103,0.00555745,-0.00119551,0.010 89970,-0.01661576,-0.01847347,0.00166676,-0.00110841,0.00015900,-0.000 82945,0.00057429,0.00040577,-0.00111120,0.00044680,0.00003326,0.000287 40,-0.00132301,-0.00032727,-0.00044470,0.00228275,0.00024947,-0.001225 23,-0.00072978,-0.00048474,0.00209066,0.00286646,-0.00044913,-0.114746 83,0.25516398,-0.00055761,0.00005016,-0.00027274,0.00005387,0.00004697 ,0.00009926,-0.00013957,-0.00010013,0.00036771,-0.00009668,0.00002978, 0.00011552,0.00187154,0.00008171,-0.00023203,0.02242520,-0.02706336,0. 00737628,-0.00390125,-0.01208450,-0.00260894,-0.00071247,-0.00047086,0 .00149173,-0.05882967,-0.04719510,-0.16174483,-0.00220988,-0.03166996, -0.03755542,0.00809062,-0.00712297,-0.00457259,-0.00120069,0.00085139, 0.00108057,-0.00047332,0.00007222,0.00009971,-0.00034609,0.00077658,0. 00089912,-0.00100039,0.00008732,0.00002057,-0.00078778,-0.00037330,-0. 00015002,0.00010936,0.00045512,0.00024234,-0.00034502,-0.00051176,0.00 218605,0.04408352,0.12000954,0.25493968,0.00090446,-0.00015652,-0.0001 2775,-0.00013164,-0.00003850,0.00007226,-0.00000478,0.00018077,-0.0000 4007,0.00018841,0.00015195,-0.00016765,-0.00147092,-0.00268104,-0.0010 7635,-0.15199356,-0.09271550,0.21768246,0.00189879,-0.00017570,-0.0003 8134,0.00017369,-0.00015853,0.00000436,-0.01484015,0.00670160,0.001136 12,0.00169838,-0.00235254,-0.00072790,0.00484036,0.00429134,0.00522000 ,-0.00185081,0.00089122,-0.00001411,0.00084870,-0.00035983,-0.00047038 ,0.00029863,-0.00043306,-0.00026989,0.00047356,0.00279122,0.00083531,- 0.00454918,-0.00156399,-0.00581954,-0.00128833,-0.00243606,0.00316320, 0.00008848,0.00003986,0.00009081,-0.18293188,0.13536624,-0.00603368,0. 34764779,0.00034274,-0.00034794,-0.00034041,-0.00004971,0.00017198,0.0 0007130,0.00011580,0.00019614,0.00009332,-0.00001391,0.00005197,-0.000 03791,-0.00200428,-0.00355453,-0.00415472,-0.06420375,-0.09264281,0.14 179398,-0.00045847,0.00169048,0.00169610,0.00030938,0.00080007,0.00002 957,0.03001887,-0.02350395,0.00370714,-0.00158495,0.00252867,0.0015547 9,-0.00411328,-0.00299380,-0.00405478,0.00169811,0.00025465,-0.0000332 9,0.00033824,0.00027900,-0.00007030,-0.00024230,0.00006029,0.00005048, 0.00087210,-0.00399022,0.00198060,-0.00035744,0.00559022,0.00077362,-0 .00127171,-0.00220431,-0.00162917,0.00022355,-0.00030071,0.00005765,0. 08772393,-0.11034905,0.00413117,-0.04734292,0.22826385,-0.00008566,0.0 0000965,-0.00030771,-0.00008050,-0.00007682,0.00019925,0.00003065,0.00 000140,0.00037757,0.00001616,0.00005081,-0.00000514,0.00005319,-0.0009 6731,-0.00050329,0.18574857,0.17079726,-0.32109518,-0.00161617,0.00133 927,0.00080970,0.00038986,0.00031550,0.00006529,0.03625845,-0.01622616 ,0.00525275,0.00190317,0.00038081,0.00329473,-0.00073117,-0.00635931,- 0.00583270,0.00208369,-0.00122220,0.00020577,-0.00039466,0.00021583,-0 .00002868,0.00045083,-0.00048197,0.00005318,-0.00008983,0.00149201,0.0 0077003,-0.00435498,-0.00052367,-0.00191966,0.00131728,-0.00306596,-0. 00151198,0.00004945,-0.00028461,-0.00007847,-0.00787246,0.00022461,-0. 06178197,-0.21307587,-0.14561913,0.38203650\\-0.00000208,0.00000231,-0 .00000356,0.00000157,0.00000120,0.00000177,-0.00000035,0.,0.00000165,0 .00000080,0.00000003,-0.00000012,0.00000622,-0.00000612,0.00001246,0.0 0000039,0.00000061,-0.00000396,-0.00000495,0.00000022,-0.00000146,0.00 000112,0.00000006,0.,0.00000154,-0.00000056,0.00000184,-0.00000108,-0. 00000190,0.00000008,-0.00000093,-0.00000254,0.00000218,0.00000126,-0.0 0000008,-0.00000028,-0.00000068,-0.00000075,-0.00000035,-0.00000049,0. 00000055,-0.00000059,-0.00406820,0.01060391,0.00215512,0.00406685,-0.0 1060352,-0.00216442,-0.00000003,0.00000059,-0.00000165,-0.00000016,0.0 0000103,0.00000013,0.00000510,0.00000146,-0.00000048,-0.00000590,0.000 00349,0.00000162\\\@ Sometimes the fool who rushes in gets the job done. -- Al Bernstein Job cpu time: 2 days 15 hours 6 minutes 29.8 seconds. File lengths (MBytes): RWF= 1054 Int= 0 D2E= 0 Chk= 44 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 15 18:23:31 2017.