Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/7224562/Gau-97220.inp" -scrdir="/scratch/7224562/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 97236. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 10-Aug-2017 ****************************************** %mem=12gb %nprocshared=4 Will use up to 4 processors via shared memory. %chk=24-hp-rs-r005.chk ------------------------------------------- # opt freq int=ultrafine wb97xd/aug-cc-pvtz ------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=1,74=-58,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=1,74=-58,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----- Titel ----- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 1 -2.45808 -2.26188 -0.44481 6 -2.5075 -1.17218 -0.33195 1 -2.58023 -0.72189 -1.32646 1 -3.41429 -0.92217 0.22794 6 -1.27601 -0.65525 0.41099 1 -1.23923 -1.10304 1.41493 6 0.03385 -0.96295 -0.33053 1 0.03376 -0.47506 -1.31109 1 0.06813 -2.04403 -0.51903 6 1.31718 -0.597 0.41509 1 1.26827 -0.92042 1.46091 6 2.58824 -1.11187 -0.25092 1 2.66128 -0.74157 -1.27836 1 2.57771 -2.20723 -0.27359 1 3.47494 -0.78774 0.30349 8 -1.4071 0.73391 0.75781 8 -1.51158 1.51721 -0.46131 1 -0.61946 1.92281 -0.49614 8 1.43898 0.87156 0.59599 8 1.39128 1.53453 -0.54674 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0966 estimate D2E/DX2 ! ! R2 R(2,3) 1.0941 estimate D2E/DX2 ! ! R3 R(2,4) 1.0946 estimate D2E/DX2 ! ! R4 R(2,5) 1.5283 estimate D2E/DX2 ! ! R5 R(5,6) 1.0999 estimate D2E/DX2 ! ! R6 R(5,7) 1.5363 estimate D2E/DX2 ! ! R7 R(5,16) 1.4378 estimate D2E/DX2 ! ! R8 R(7,8) 1.0952 estimate D2E/DX2 ! ! R9 R(7,9) 1.0979 estimate D2E/DX2 ! ! R10 R(7,10) 1.5287 estimate D2E/DX2 ! ! R11 R(10,11) 1.0958 estimate D2E/DX2 ! ! R12 R(10,12) 1.5245 estimate D2E/DX2 ! ! R13 R(10,19) 1.4847 estimate D2E/DX2 ! ! R14 R(12,13) 1.0946 estimate D2E/DX2 ! ! R15 R(12,14) 1.0956 estimate D2E/DX2 ! ! R16 R(12,15) 1.0948 estimate D2E/DX2 ! ! R17 R(16,17) 1.4528 estimate D2E/DX2 ! ! R18 R(17,18) 0.9806 estimate D2E/DX2 ! ! R19 R(19,20) 1.322 estimate D2E/DX2 ! ! A1 A(1,2,3) 108.5663 estimate D2E/DX2 ! ! A2 A(1,2,4) 108.4766 estimate D2E/DX2 ! ! A3 A(1,2,5) 110.476 estimate D2E/DX2 ! ! A4 A(3,2,4) 108.4123 estimate D2E/DX2 ! ! A5 A(3,2,5) 110.8678 estimate D2E/DX2 ! ! A6 A(4,2,5) 109.975 estimate D2E/DX2 ! ! A7 A(2,5,6) 109.4475 estimate D2E/DX2 ! ! A8 A(2,5,7) 112.6212 estimate D2E/DX2 ! ! A9 A(2,5,16) 111.7525 estimate D2E/DX2 ! ! A10 A(6,5,7) 109.2991 estimate D2E/DX2 ! ! A11 A(6,5,16) 100.1503 estimate D2E/DX2 ! ! A12 A(7,5,16) 112.8097 estimate D2E/DX2 ! ! A13 A(5,7,8) 110.0496 estimate D2E/DX2 ! ! A14 A(5,7,9) 107.8609 estimate D2E/DX2 ! ! A15 A(5,7,10) 115.62 estimate D2E/DX2 ! ! A16 A(8,7,9) 106.5543 estimate D2E/DX2 ! ! A17 A(8,7,10) 109.2758 estimate D2E/DX2 ! ! A18 A(9,7,10) 107.0522 estimate D2E/DX2 ! ! A19 A(7,10,11) 110.94 estimate D2E/DX2 ! ! A20 A(7,10,12) 113.9536 estimate D2E/DX2 ! ! A21 A(7,10,19) 111.4135 estimate D2E/DX2 ! ! A22 A(11,10,12) 110.761 estimate D2E/DX2 ! ! A23 A(11,10,19) 100.3307 estimate D2E/DX2 ! ! A24 A(12,10,19) 108.5958 estimate D2E/DX2 ! ! A25 A(10,12,13) 110.5758 estimate D2E/DX2 ! ! A26 A(10,12,14) 109.7952 estimate D2E/DX2 ! ! A27 A(10,12,15) 110.7343 estimate D2E/DX2 ! ! A28 A(13,12,14) 108.6287 estimate D2E/DX2 ! ! A29 A(13,12,15) 108.7309 estimate D2E/DX2 ! ! A30 A(14,12,15) 108.3146 estimate D2E/DX2 ! ! A31 A(5,16,17) 108.9691 estimate D2E/DX2 ! ! A32 A(16,17,18) 100.8 estimate D2E/DX2 ! ! A33 A(10,19,20) 112.8163 estimate D2E/DX2 ! ! D1 D(1,2,5,6) -60.9761 estimate D2E/DX2 ! ! D2 D(1,2,5,7) 60.816 estimate D2E/DX2 ! ! D3 D(1,2,5,16) -170.9814 estimate D2E/DX2 ! ! D4 D(3,2,5,6) 178.6205 estimate D2E/DX2 ! ! D5 D(3,2,5,7) -59.5874 estimate D2E/DX2 ! ! D6 D(3,2,5,16) 68.6152 estimate D2E/DX2 ! ! D7 D(4,2,5,6) 58.7378 estimate D2E/DX2 ! ! D8 D(4,2,5,7) -179.4701 estimate D2E/DX2 ! ! D9 D(4,2,5,16) -51.2675 estimate D2E/DX2 ! ! D10 D(2,5,7,8) 61.2956 estimate D2E/DX2 ! ! D11 D(2,5,7,9) -54.5702 estimate D2E/DX2 ! ! D12 D(2,5,7,10) -174.32 estimate D2E/DX2 ! ! D13 D(6,5,7,8) -176.8283 estimate D2E/DX2 ! ! D14 D(6,5,7,9) 67.306 estimate D2E/DX2 ! ! D15 D(6,5,7,10) -52.4439 estimate D2E/DX2 ! ! D16 D(16,5,7,8) -66.3511 estimate D2E/DX2 ! ! D17 D(16,5,7,9) 177.7832 estimate D2E/DX2 ! ! D18 D(16,5,7,10) 58.0333 estimate D2E/DX2 ! ! D19 D(2,5,16,17) -62.6186 estimate D2E/DX2 ! ! D20 D(6,5,16,17) -178.4424 estimate D2E/DX2 ! ! D21 D(7,5,16,17) 65.4835 estimate D2E/DX2 ! ! D22 D(5,7,10,11) 45.1296 estimate D2E/DX2 ! ! D23 D(5,7,10,12) 170.9543 estimate D2E/DX2 ! ! D24 D(5,7,10,19) -65.7445 estimate D2E/DX2 ! ! D25 D(8,7,10,11) 169.915 estimate D2E/DX2 ! ! D26 D(8,7,10,12) -64.2602 estimate D2E/DX2 ! ! D27 D(8,7,10,19) 59.0409 estimate D2E/DX2 ! ! D28 D(9,7,10,11) -75.0612 estimate D2E/DX2 ! ! D29 D(9,7,10,12) 50.7635 estimate D2E/DX2 ! ! D30 D(9,7,10,19) 174.0647 estimate D2E/DX2 ! ! D31 D(7,10,12,13) 57.196 estimate D2E/DX2 ! ! D32 D(7,10,12,14) -62.6547 estimate D2E/DX2 ! ! D33 D(7,10,12,15) 177.7844 estimate D2E/DX2 ! ! D34 D(11,10,12,13) -176.885 estimate D2E/DX2 ! ! D35 D(11,10,12,14) 63.2643 estimate D2E/DX2 ! ! D36 D(11,10,12,15) -56.2966 estimate D2E/DX2 ! ! D37 D(19,10,12,13) -67.6228 estimate D2E/DX2 ! ! D38 D(19,10,12,14) 172.5265 estimate D2E/DX2 ! ! D39 D(19,10,12,15) 52.9656 estimate D2E/DX2 ! ! D40 D(7,10,19,20) -56.5158 estimate D2E/DX2 ! ! D41 D(11,10,19,20) -174.0128 estimate D2E/DX2 ! ! D42 D(12,10,19,20) 69.7882 estimate D2E/DX2 ! ! D43 D(5,16,17,18) -105.4334 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 105 maximum allowed number of steps= 120. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.458081 -2.261885 -0.444805 2 6 0 -2.507500 -1.172182 -0.331945 3 1 0 -2.580227 -0.721888 -1.326458 4 1 0 -3.414286 -0.922172 0.227941 5 6 0 -1.276014 -0.655245 0.410988 6 1 0 -1.239234 -1.103043 1.414933 7 6 0 0.033845 -0.962948 -0.330528 8 1 0 0.033757 -0.475056 -1.311090 9 1 0 0.068133 -2.044033 -0.519029 10 6 0 1.317183 -0.596997 0.415093 11 1 0 1.268274 -0.920423 1.460908 12 6 0 2.588238 -1.111867 -0.250916 13 1 0 2.661278 -0.741567 -1.278365 14 1 0 2.577708 -2.207225 -0.273586 15 1 0 3.474943 -0.787740 0.303487 16 8 0 -1.407098 0.733914 0.757809 17 8 0 -1.511578 1.517207 -0.461307 18 1 0 -0.619458 1.922806 -0.496137 19 8 0 1.438979 0.871558 0.595989 20 8 0 1.391281 1.534529 -0.546735 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.096646 0.000000 3 H 1.778714 1.094125 0.000000 4 H 1.778130 1.094641 1.775366 0.000000 5 C 2.170474 1.528310 2.173507 2.162629 0.000000 6 H 2.507415 2.159829 3.075511 2.484455 1.099901 7 C 2.812471 2.549944 2.807732 3.493302 1.536313 8 H 3.186293 2.811174 2.625657 3.802306 2.171064 9 H 2.536676 2.725621 3.068195 3.734137 2.144853 10 C 4.214724 3.939175 4.270644 4.746321 2.593854 11 H 4.395109 4.187383 4.756026 4.842167 2.765150 12 C 5.179331 5.096739 5.293572 6.024582 3.947032 13 H 5.405000 5.272325 5.241763 6.262113 4.285281 14 H 5.038995 5.189803 5.469832 6.148730 4.210517 15 H 6.159044 6.028366 6.271056 6.890955 4.754020 16 O 3.394946 2.455942 2.799957 2.655595 1.437787 17 O 3.895854 2.870785 2.627555 3.169532 2.352857 18 H 4.571084 3.629134 3.395358 4.053301 2.810745 19 O 5.107719 4.540114 4.731690 5.187206 3.120343 20 O 5.407470 4.751096 4.633817 5.452429 3.581453 6 7 8 9 10 6 H 0.000000 7 C 2.164946 0.000000 8 H 3.073447 1.095235 0.000000 9 H 2.516919 1.097931 1.757905 0.000000 10 C 2.791242 1.528668 2.154474 2.127586 0.000000 11 H 2.514570 2.175975 3.066978 2.573517 1.095776 12 C 4.174287 2.559968 2.838110 2.700324 1.524546 13 H 4.753789 2.801929 2.641205 2.999568 2.166862 14 H 4.317333 2.832438 3.247847 2.526824 2.157785 15 H 4.853678 3.503402 3.813973 3.723058 2.169047 16 O 1.958163 2.477930 2.796071 3.394645 3.051309 17 O 3.234217 2.925167 2.660696 3.896312 3.638657 18 H 3.632089 2.963411 2.615450 4.026055 3.306104 19 O 3.426739 2.489628 2.724880 3.409275 1.484659 20 O 4.210052 2.850749 2.542743 3.815442 2.339660 11 12 13 14 15 11 H 0.000000 12 C 2.170092 0.000000 13 H 3.078322 1.094581 0.000000 14 H 2.525658 1.095643 1.778965 0.000000 15 H 2.495319 1.094836 1.779449 1.775664 0.000000 16 O 3.223165 4.515212 4.782754 5.058928 5.133825 17 O 4.167077 4.874914 4.814807 5.534338 5.546448 18 H 3.934146 4.422520 4.298138 5.227672 4.974995 19 O 1.997103 2.443771 2.758512 3.395846 2.642721 20 O 3.173728 2.919525 2.707173 3.934837 3.233799 16 17 18 19 20 16 O 0.000000 17 O 1.452828 0.000000 18 H 1.899005 0.980613 0.000000 19 O 2.853995 3.200082 2.556369 0.000000 20 O 3.189631 2.904167 2.048509 1.321977 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.458080 -2.261886 -0.444805 2 6 0 -2.507500 -1.172183 -0.331945 3 1 0 -2.580227 -0.721889 -1.326458 4 1 0 -3.414286 -0.922173 0.227941 5 6 0 -1.276014 -0.655245 0.410988 6 1 0 -1.239234 -1.103043 1.414933 7 6 0 0.033845 -0.962948 -0.330528 8 1 0 0.033757 -0.475056 -1.311090 9 1 0 0.068134 -2.044033 -0.519029 10 6 0 1.317183 -0.596997 0.415093 11 1 0 1.268274 -0.920423 1.460908 12 6 0 2.588238 -1.111866 -0.250916 13 1 0 2.661278 -0.741566 -1.278365 14 1 0 2.577709 -2.207224 -0.273586 15 1 0 3.474943 -0.787739 0.303487 16 8 0 -1.407098 0.733914 0.757809 17 8 0 -1.511578 1.517207 -0.461307 18 1 0 -0.619458 1.922806 -0.496137 19 8 0 1.438979 0.871558 0.595989 20 8 0 1.391281 1.534529 -0.546735 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4066957 1.1936934 0.9157626 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 509.6442174639 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 = 509.6317965496 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.42D-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) = -497.864589371 A.U. after 19 cycles NFock= 19 Conv=0.74D-08 -V/T= 2.0064 = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5025 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7549, after 0.7500 ********************************************************************** 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 -- -19.38253 -19.33230 -19.30951 -19.30063 -10.37201 Alpha occ. eigenvalues -- -10.35447 -10.30627 -10.30118 -10.28215 -1.30152 Alpha occ. eigenvalues -- -1.21470 -1.01622 -0.99258 -0.89791 -0.85462 Alpha occ. eigenvalues -- -0.80415 -0.71352 -0.69542 -0.62480 -0.62042 Alpha occ. eigenvalues -- -0.60149 -0.58276 -0.57309 -0.55320 -0.52423 Alpha occ. eigenvalues -- -0.51261 -0.49906 -0.49143 -0.48053 -0.47494 Alpha occ. eigenvalues -- -0.45972 -0.44196 -0.42699 -0.38986 -0.37929 Alpha occ. eigenvalues -- -0.37729 -0.34858 Alpha virt. eigenvalues -- 0.02436 0.03415 0.03501 0.04400 0.05279 Alpha virt. eigenvalues -- 0.05318 0.05861 0.06621 0.07348 0.07708 Alpha virt. eigenvalues -- 0.08260 0.08450 0.10328 0.10544 0.10852 Alpha virt. eigenvalues -- 0.11275 0.11751 0.12304 0.12995 0.13071 Alpha virt. eigenvalues -- 0.13332 0.14101 0.14385 0.14816 0.15140 Alpha virt. eigenvalues -- 0.15681 0.16344 0.16593 0.17112 0.17649 Alpha virt. eigenvalues -- 0.18232 0.18362 0.19645 0.19911 0.20551 Alpha virt. eigenvalues -- 0.20835 0.21338 0.21655 0.22346 0.22702 Alpha virt. eigenvalues -- 0.23071 0.23684 0.24321 0.24425 0.25597 Alpha virt. eigenvalues -- 0.25735 0.26647 0.27156 0.27908 0.28154 Alpha virt. eigenvalues -- 0.28623 0.29181 0.29394 0.29927 0.30034 Alpha virt. eigenvalues -- 0.30662 0.31033 0.31279 0.31786 0.31975 Alpha virt. eigenvalues -- 0.33279 0.33466 0.34422 0.34666 0.35333 Alpha virt. eigenvalues -- 0.36131 0.36287 0.36705 0.37318 0.37524 Alpha virt. eigenvalues -- 0.37681 0.38591 0.38914 0.39218 0.39745 Alpha virt. eigenvalues -- 0.40162 0.40535 0.41626 0.41928 0.42767 Alpha virt. eigenvalues -- 0.43250 0.43645 0.43925 0.44255 0.44924 Alpha virt. eigenvalues -- 0.45448 0.45525 0.45635 0.46033 0.46832 Alpha virt. eigenvalues -- 0.47992 0.48211 0.48754 0.49118 0.49809 Alpha virt. eigenvalues -- 0.50412 0.51099 0.51644 0.51858 0.52295 Alpha virt. eigenvalues -- 0.52923 0.52969 0.53171 0.54562 0.54692 Alpha virt. eigenvalues -- 0.55373 0.55687 0.57137 0.57525 0.57795 Alpha virt. eigenvalues -- 0.58411 0.58663 0.59347 0.60451 0.60670 Alpha virt. eigenvalues -- 0.61813 0.62745 0.63870 0.64322 0.64379 Alpha virt. eigenvalues -- 0.65089 0.66676 0.67006 0.67735 0.67995 Alpha virt. eigenvalues -- 0.69863 0.70717 0.70878 0.72024 0.72711 Alpha virt. eigenvalues -- 0.73427 0.74335 0.74854 0.74963 0.76358 Alpha virt. eigenvalues -- 0.77173 0.77686 0.78553 0.78912 0.79541 Alpha virt. eigenvalues -- 0.80266 0.80441 0.81172 0.81393 0.82772 Alpha virt. eigenvalues -- 0.83115 0.84494 0.84706 0.85604 0.86046 Alpha virt. eigenvalues -- 0.86530 0.87377 0.87597 0.88348 0.89244 Alpha virt. eigenvalues -- 0.90002 0.90130 0.90847 0.91123 0.91808 Alpha virt. eigenvalues -- 0.92767 0.94081 0.94189 0.94550 0.95345 Alpha virt. eigenvalues -- 0.95416 0.96057 0.96778 0.97377 0.97964 Alpha virt. eigenvalues -- 0.98216 0.99313 1.00801 1.01450 1.01848 Alpha virt. eigenvalues -- 1.02643 1.03524 1.03679 1.04496 1.05583 Alpha virt. eigenvalues -- 1.05763 1.06077 1.06970 1.07200 1.08125 Alpha virt. eigenvalues -- 1.08534 1.09402 1.09880 1.10554 1.11169 Alpha virt. eigenvalues -- 1.11630 1.12283 1.12451 1.14948 1.15271 Alpha virt. eigenvalues -- 1.15475 1.16232 1.17047 1.17386 1.18120 Alpha virt. eigenvalues -- 1.18796 1.18985 1.20051 1.20920 1.21201 Alpha virt. eigenvalues -- 1.21903 1.23679 1.24072 1.24374 1.25237 Alpha virt. eigenvalues -- 1.26076 1.26250 1.26845 1.28480 1.28822 Alpha virt. eigenvalues -- 1.29393 1.31811 1.32171 1.32477 1.32987 Alpha virt. eigenvalues -- 1.34198 1.35119 1.36244 1.36558 1.37324 Alpha virt. eigenvalues -- 1.37838 1.38322 1.38966 1.41159 1.41268 Alpha virt. eigenvalues -- 1.42145 1.42374 1.43971 1.45123 1.46269 Alpha virt. eigenvalues -- 1.47366 1.48784 1.49362 1.50088 1.51006 Alpha virt. eigenvalues -- 1.51575 1.51814 1.51961 1.53349 1.54010 Alpha virt. eigenvalues -- 1.54304 1.55947 1.56545 1.56649 1.58103 Alpha virt. eigenvalues -- 1.58657 1.58918 1.59135 1.60074 1.60976 Alpha virt. eigenvalues -- 1.61715 1.62535 1.62798 1.63760 1.64938 Alpha virt. eigenvalues -- 1.65145 1.65963 1.67218 1.67734 1.68782 Alpha virt. eigenvalues -- 1.69100 1.70483 1.71579 1.72116 1.72871 Alpha virt. eigenvalues -- 1.73185 1.73729 1.75050 1.75236 1.77165 Alpha virt. eigenvalues -- 1.77808 1.78911 1.79424 1.80422 1.81170 Alpha virt. eigenvalues -- 1.81773 1.82530 1.83481 1.84868 1.84968 Alpha virt. eigenvalues -- 1.85903 1.86987 1.87951 1.88484 1.89242 Alpha virt. eigenvalues -- 1.89814 1.90715 1.92177 1.94104 1.94733 Alpha virt. eigenvalues -- 1.95394 1.95827 1.96497 1.98132 1.99931 Alpha virt. eigenvalues -- 2.01170 2.01571 2.03072 2.03789 2.05254 Alpha virt. eigenvalues -- 2.06476 2.06695 2.07208 2.08579 2.09646 Alpha virt. eigenvalues -- 2.10639 2.11580 2.13015 2.13740 2.15155 Alpha virt. eigenvalues -- 2.15299 2.15907 2.16933 2.17759 2.18731 Alpha virt. eigenvalues -- 2.20174 2.20581 2.21951 2.22888 2.23970 Alpha virt. eigenvalues -- 2.26495 2.26545 2.27510 2.28733 2.29370 Alpha virt. eigenvalues -- 2.31154 2.31829 2.32437 2.34386 2.36982 Alpha virt. eigenvalues -- 2.37702 2.39417 2.40561 2.43224 2.43909 Alpha virt. eigenvalues -- 2.45584 2.46010 2.46275 2.46807 2.51841 Alpha virt. eigenvalues -- 2.52645 2.53537 2.55186 2.55807 2.58130 Alpha virt. eigenvalues -- 2.59004 2.61059 2.62651 2.64238 2.65671 Alpha virt. eigenvalues -- 2.65917 2.68696 2.69701 2.69950 2.72198 Alpha virt. eigenvalues -- 2.75043 2.76322 2.77764 2.80901 2.83789 Alpha virt. eigenvalues -- 2.85117 2.86978 2.87228 2.89266 2.91155 Alpha virt. eigenvalues -- 2.91416 2.95027 2.97080 2.97452 3.00592 Alpha virt. eigenvalues -- 3.02390 3.02607 3.03665 3.05473 3.06528 Alpha virt. eigenvalues -- 3.10781 3.13080 3.15698 3.19096 3.20142 Alpha virt. eigenvalues -- 3.21241 3.23277 3.24826 3.26235 3.27618 Alpha virt. eigenvalues -- 3.28538 3.30652 3.31933 3.33128 3.34197 Alpha virt. eigenvalues -- 3.36183 3.36509 3.38578 3.40694 3.41898 Alpha virt. eigenvalues -- 3.42844 3.43974 3.45276 3.45485 3.47226 Alpha virt. eigenvalues -- 3.48527 3.50780 3.51774 3.52480 3.52978 Alpha virt. eigenvalues -- 3.55428 3.56442 3.58075 3.58852 3.60217 Alpha virt. eigenvalues -- 3.62297 3.64252 3.65534 3.66063 3.66959 Alpha virt. eigenvalues -- 3.68162 3.68522 3.70348 3.71254 3.73174 Alpha virt. eigenvalues -- 3.73493 3.75259 3.75327 3.77011 3.79286 Alpha virt. eigenvalues -- 3.81217 3.82212 3.84767 3.85377 3.85645 Alpha virt. eigenvalues -- 3.88107 3.88332 3.90376 3.90416 3.93742 Alpha virt. eigenvalues -- 3.94497 3.95387 3.97707 3.98244 3.98966 Alpha virt. eigenvalues -- 4.00285 4.00757 4.02687 4.02956 4.04533 Alpha virt. eigenvalues -- 4.04858 4.05769 4.06609 4.07048 4.09261 Alpha virt. eigenvalues -- 4.10127 4.12835 4.14383 4.15582 4.16779 Alpha virt. eigenvalues -- 4.19627 4.20134 4.21598 4.21955 4.23408 Alpha virt. eigenvalues -- 4.27241 4.29581 4.31539 4.33942 4.35076 Alpha virt. eigenvalues -- 4.35778 4.37628 4.39073 4.40614 4.41221 Alpha virt. eigenvalues -- 4.41697 4.43921 4.45658 4.47558 4.49768 Alpha virt. eigenvalues -- 4.50039 4.51586 4.54060 4.55148 4.55302 Alpha virt. eigenvalues -- 4.56823 4.58766 4.60015 4.60238 4.61157 Alpha virt. eigenvalues -- 4.62836 4.63937 4.65328 4.67236 4.68135 Alpha virt. eigenvalues -- 4.73476 4.73684 4.76562 4.78689 4.79103 Alpha virt. eigenvalues -- 4.81383 4.83322 4.84367 4.85957 4.86790 Alpha virt. eigenvalues -- 4.87634 4.90051 4.91865 4.94261 4.95935 Alpha virt. eigenvalues -- 4.97397 4.98187 5.00604 5.01627 5.03644 Alpha virt. eigenvalues -- 5.06089 5.07918 5.08795 5.09488 5.10683 Alpha virt. eigenvalues -- 5.12306 5.13224 5.14628 5.15775 5.16791 Alpha virt. eigenvalues -- 5.16945 5.19672 5.21644 5.23091 5.25329 Alpha virt. eigenvalues -- 5.26992 5.28933 5.31555 5.33632 5.35521 Alpha virt. eigenvalues -- 5.36510 5.38385 5.39663 5.41595 5.45884 Alpha virt. eigenvalues -- 5.47981 5.48415 5.52985 5.54528 5.55754 Alpha virt. eigenvalues -- 5.58985 5.59531 5.61220 5.63413 5.64949 Alpha virt. eigenvalues -- 5.70421 5.80142 5.82641 5.82968 5.84399 Alpha virt. eigenvalues -- 5.87373 5.89296 5.90744 5.93475 5.95420 Alpha virt. eigenvalues -- 5.98342 6.00407 6.01700 6.06918 6.08616 Alpha virt. eigenvalues -- 6.17205 6.19276 6.24209 6.26558 6.32347 Alpha virt. eigenvalues -- 6.34386 6.35457 6.38269 6.42209 6.44117 Alpha virt. eigenvalues -- 6.49761 6.50282 6.51165 6.53955 6.54555 Alpha virt. eigenvalues -- 6.56643 6.59392 6.62645 6.62774 6.64269 Alpha virt. eigenvalues -- 6.68328 6.70975 6.72073 6.74193 6.77152 Alpha virt. eigenvalues -- 6.80863 6.82866 6.85075 6.89912 6.91118 Alpha virt. eigenvalues -- 6.94339 6.96249 6.99161 7.00391 7.01516 Alpha virt. eigenvalues -- 7.03279 7.09081 7.10422 7.13897 7.17274 Alpha virt. eigenvalues -- 7.19479 7.20817 7.25177 7.28263 7.34640 Alpha virt. eigenvalues -- 7.39314 7.44968 7.48471 7.61434 7.71169 Alpha virt. eigenvalues -- 7.76286 7.81164 7.94120 8.17472 8.30893 Alpha virt. eigenvalues -- 8.35532 13.55338 14.96884 15.25253 15.29059 Alpha virt. eigenvalues -- 17.05881 17.23840 17.44568 18.13736 19.17068 Beta occ. eigenvalues -- -19.37279 -19.31650 -19.30929 -19.30024 -10.37236 Beta occ. eigenvalues -- -10.35449 -10.30610 -10.30091 -10.28213 -1.27272 Beta occ. eigenvalues -- -1.21390 -1.01359 -0.96740 -0.88757 -0.84962 Beta occ. eigenvalues -- -0.80324 -0.70794 -0.69176 -0.62001 -0.60359 Beta occ. eigenvalues -- -0.58959 -0.57459 -0.55524 -0.54243 -0.51110 Beta occ. eigenvalues -- -0.50713 -0.49583 -0.48184 -0.47812 -0.46869 Beta occ. eigenvalues -- -0.45318 -0.43567 -0.42420 -0.38093 -0.36051 Beta occ. eigenvalues -- -0.35489 Beta virt. eigenvalues -- -0.05051 0.02442 0.03431 0.03511 0.04416 Beta virt. eigenvalues -- 0.05291 0.05340 0.05887 0.06625 0.07368 Beta virt. eigenvalues -- 0.07722 0.08302 0.08477 0.10364 0.10600 Beta virt. eigenvalues -- 0.10873 0.11301 0.11777 0.12442 0.13018 Beta virt. eigenvalues -- 0.13108 0.13466 0.14113 0.14399 0.14869 Beta virt. eigenvalues -- 0.15195 0.15951 0.16520 0.16700 0.17235 Beta virt. eigenvalues -- 0.17687 0.18282 0.18428 0.19771 0.19953 Beta virt. eigenvalues -- 0.20599 0.20879 0.21464 0.21859 0.22486 Beta virt. eigenvalues -- 0.22838 0.23413 0.23892 0.24411 0.24441 Beta virt. eigenvalues -- 0.25633 0.25781 0.26843 0.27276 0.27959 Beta virt. eigenvalues -- 0.28257 0.28692 0.29269 0.29579 0.29991 Beta virt. eigenvalues -- 0.30099 0.30675 0.31048 0.31371 0.31834 Beta virt. eigenvalues -- 0.32075 0.33286 0.33495 0.34460 0.34677 Beta virt. eigenvalues -- 0.35401 0.36149 0.36327 0.36748 0.37336 Beta virt. eigenvalues -- 0.37584 0.37761 0.38645 0.38918 0.39302 Beta virt. eigenvalues -- 0.39782 0.40166 0.40580 0.41654 0.41946 Beta virt. eigenvalues -- 0.42811 0.43298 0.43694 0.44037 0.44270 Beta virt. eigenvalues -- 0.44949 0.45468 0.45544 0.45677 0.46035 Beta virt. eigenvalues -- 0.46867 0.48073 0.48237 0.48822 0.49123 Beta virt. eigenvalues -- 0.49843 0.50446 0.51158 0.51661 0.51884 Beta virt. eigenvalues -- 0.52322 0.52950 0.52995 0.53181 0.54583 Beta virt. eigenvalues -- 0.54759 0.55368 0.55753 0.57178 0.57560 Beta virt. eigenvalues -- 0.57851 0.58492 0.58731 0.59380 0.60520 Beta virt. eigenvalues -- 0.60702 0.61844 0.62807 0.63933 0.64371 Beta virt. eigenvalues -- 0.64438 0.65269 0.66729 0.67054 0.67773 Beta virt. eigenvalues -- 0.68076 0.69891 0.70782 0.70881 0.72082 Beta virt. eigenvalues -- 0.72721 0.73476 0.74380 0.74883 0.75018 Beta virt. eigenvalues -- 0.76388 0.77209 0.77811 0.78582 0.78953 Beta virt. eigenvalues -- 0.79618 0.80379 0.80515 0.81187 0.81426 Beta virt. eigenvalues -- 0.82809 0.83178 0.84603 0.84833 0.85662 Beta virt. eigenvalues -- 0.86113 0.86583 0.87493 0.87615 0.88402 Beta virt. eigenvalues -- 0.89341 0.90032 0.90223 0.90920 0.91201 Beta virt. eigenvalues -- 0.91987 0.92895 0.94111 0.94283 0.94803 Beta virt. eigenvalues -- 0.95425 0.95504 0.96148 0.96867 0.97457 Beta virt. eigenvalues -- 0.98037 0.98281 0.99529 1.00852 1.01481 Beta virt. eigenvalues -- 1.01928 1.02719 1.03572 1.03721 1.04544 Beta virt. eigenvalues -- 1.05592 1.05864 1.06292 1.07000 1.07373 Beta virt. eigenvalues -- 1.08178 1.08642 1.09582 1.09925 1.10605 Beta virt. eigenvalues -- 1.11220 1.11717 1.12316 1.12513 1.14997 Beta virt. eigenvalues -- 1.15334 1.15551 1.16291 1.17179 1.17414 Beta virt. eigenvalues -- 1.18177 1.18833 1.19033 1.20067 1.20941 Beta virt. eigenvalues -- 1.21272 1.21917 1.23718 1.24127 1.24407 Beta virt. eigenvalues -- 1.25277 1.26189 1.26277 1.26970 1.28550 Beta virt. eigenvalues -- 1.28863 1.29435 1.31840 1.32200 1.32603 Beta virt. eigenvalues -- 1.33099 1.34468 1.35219 1.36349 1.36601 Beta virt. eigenvalues -- 1.37341 1.37892 1.38441 1.39004 1.41186 Beta virt. eigenvalues -- 1.41316 1.42214 1.42654 1.44018 1.45237 Beta virt. eigenvalues -- 1.46360 1.47452 1.48894 1.49581 1.50207 Beta virt. eigenvalues -- 1.51063 1.51614 1.51868 1.52077 1.53488 Beta virt. eigenvalues -- 1.54083 1.54335 1.56025 1.56619 1.56791 Beta virt. eigenvalues -- 1.58150 1.58668 1.58984 1.59215 1.60115 Beta virt. eigenvalues -- 1.61025 1.61795 1.62582 1.62844 1.63807 Beta virt. eigenvalues -- 1.64974 1.65186 1.66024 1.67306 1.67852 Beta virt. eigenvalues -- 1.68839 1.69142 1.70519 1.71612 1.72212 Beta virt. eigenvalues -- 1.72899 1.73480 1.73762 1.75143 1.75303 Beta virt. eigenvalues -- 1.77278 1.78004 1.78975 1.79506 1.80469 Beta virt. eigenvalues -- 1.81224 1.81842 1.82625 1.83625 1.84953 Beta virt. eigenvalues -- 1.85106 1.86028 1.87071 1.88052 1.88583 Beta virt. eigenvalues -- 1.89388 1.89891 1.90893 1.92316 1.94208 Beta virt. eigenvalues -- 1.94817 1.95499 1.96075 1.96812 1.98279 Beta virt. eigenvalues -- 2.00021 2.01352 2.01642 2.03178 2.03916 Beta virt. eigenvalues -- 2.05370 2.06688 2.07121 2.07274 2.08650 Beta virt. eigenvalues -- 2.09808 2.10788 2.11663 2.13126 2.13910 Beta virt. eigenvalues -- 2.15331 2.15913 2.16209 2.17254 2.17927 Beta virt. eigenvalues -- 2.18852 2.20311 2.20782 2.22122 2.23475 Beta virt. eigenvalues -- 2.24193 2.26631 2.27009 2.27717 2.29055 Beta virt. eigenvalues -- 2.29795 2.31339 2.32186 2.32812 2.34804 Beta virt. eigenvalues -- 2.37229 2.38126 2.39641 2.41190 2.43460 Beta virt. eigenvalues -- 2.44290 2.45796 2.46116 2.46692 2.47129 Beta virt. eigenvalues -- 2.52157 2.52828 2.53675 2.55445 2.56082 Beta virt. eigenvalues -- 2.58535 2.59301 2.61361 2.63092 2.64611 Beta virt. eigenvalues -- 2.65993 2.66254 2.69087 2.69927 2.70411 Beta virt. eigenvalues -- 2.72688 2.75378 2.76590 2.77962 2.81169 Beta virt. eigenvalues -- 2.84033 2.85376 2.87225 2.87510 2.89517 Beta virt. eigenvalues -- 2.91393 2.91730 2.95275 2.97252 2.97681 Beta virt. eigenvalues -- 3.00867 3.02754 3.03029 3.03876 3.05552 Beta virt. eigenvalues -- 3.06861 3.11023 3.13197 3.15815 3.19164 Beta virt. eigenvalues -- 3.20296 3.21466 3.23425 3.25103 3.26742 Beta virt. eigenvalues -- 3.27722 3.28814 3.30861 3.32043 3.33402 Beta virt. eigenvalues -- 3.34320 3.36428 3.37187 3.38721 3.40766 Beta virt. eigenvalues -- 3.42077 3.42913 3.44009 3.45455 3.45616 Beta virt. eigenvalues -- 3.47333 3.48643 3.50912 3.51843 3.52531 Beta virt. eigenvalues -- 3.53007 3.55493 3.56480 3.58145 3.58940 Beta virt. eigenvalues -- 3.60330 3.62482 3.64308 3.65621 3.66122 Beta virt. eigenvalues -- 3.67003 3.68190 3.68660 3.70376 3.71311 Beta virt. eigenvalues -- 3.73228 3.73512 3.75312 3.75460 3.77055 Beta virt. eigenvalues -- 3.79335 3.81252 3.82267 3.84787 3.85480 Beta virt. eigenvalues -- 3.85716 3.88150 3.88390 3.90449 3.90589 Beta virt. eigenvalues -- 3.93780 3.94548 3.95480 3.97777 3.98283 Beta virt. eigenvalues -- 3.98981 4.00338 4.00826 4.02782 4.02999 Beta virt. eigenvalues -- 4.04595 4.04891 4.05811 4.06639 4.07090 Beta virt. eigenvalues -- 4.09372 4.10176 4.12867 4.14404 4.15638 Beta virt. eigenvalues -- 4.16851 4.19719 4.20201 4.21661 4.22031 Beta virt. eigenvalues -- 4.23454 4.27304 4.29704 4.31908 4.34213 Beta virt. eigenvalues -- 4.35350 4.35921 4.37885 4.39173 4.40692 Beta virt. eigenvalues -- 4.41288 4.41751 4.44004 4.45683 4.47642 Beta virt. eigenvalues -- 4.49926 4.50247 4.51630 4.54179 4.55256 Beta virt. eigenvalues -- 4.55691 4.57243 4.58988 4.60277 4.60315 Beta virt. eigenvalues -- 4.61468 4.63236 4.64301 4.65644 4.67492 Beta virt. eigenvalues -- 4.68943 4.73509 4.73768 4.76930 4.78903 Beta virt. eigenvalues -- 4.79491 4.81447 4.83786 4.84479 4.86111 Beta virt. eigenvalues -- 4.86869 4.88169 4.90566 4.92408 4.94545 Beta virt. eigenvalues -- 4.96019 4.97583 4.98250 5.00750 5.01684 Beta virt. eigenvalues -- 5.03674 5.06196 5.07962 5.08838 5.09516 Beta virt. eigenvalues -- 5.10754 5.12399 5.13315 5.14661 5.16134 Beta virt. eigenvalues -- 5.16818 5.16987 5.19702 5.21697 5.23170 Beta virt. eigenvalues -- 5.25377 5.27107 5.29003 5.31615 5.33688 Beta virt. eigenvalues -- 5.35558 5.36651 5.38442 5.39701 5.41733 Beta virt. eigenvalues -- 5.45984 5.48024 5.48470 5.53024 5.54582 Beta virt. eigenvalues -- 5.55814 5.59045 5.59654 5.61280 5.63480 Beta virt. eigenvalues -- 5.64987 5.71193 5.80206 5.82667 5.83050 Beta virt. eigenvalues -- 5.84428 5.87643 5.89335 5.90823 5.93626 Beta virt. eigenvalues -- 5.95644 5.99163 6.01264 6.01972 6.08152 Beta virt. eigenvalues -- 6.09259 6.17592 6.19841 6.24977 6.27633 Beta virt. eigenvalues -- 6.34155 6.35173 6.37062 6.38974 6.43228 Beta virt. eigenvalues -- 6.45255 6.50579 6.50926 6.51398 6.54261 Beta virt. eigenvalues -- 6.54803 6.57897 6.60357 6.64069 6.64432 Beta virt. eigenvalues -- 6.66071 6.69449 6.71942 6.72597 6.75411 Beta virt. eigenvalues -- 6.78063 6.81331 6.86153 6.88234 6.90929 Beta virt. eigenvalues -- 6.93932 6.95648 6.98060 6.99870 7.01860 Beta virt. eigenvalues -- 7.02660 7.04527 7.09349 7.11746 7.15999 Beta virt. eigenvalues -- 7.19366 7.20434 7.21951 7.26073 7.30611 Beta virt. eigenvalues -- 7.35684 7.40350 7.47760 7.48727 7.61584 Beta virt. eigenvalues -- 7.71359 7.77188 7.81473 7.95569 8.17588 Beta virt. eigenvalues -- 8.31833 8.35679 13.57885 14.97292 15.25722 Beta virt. eigenvalues -- 15.29708 17.05884 17.23865 17.44559 18.13768 Beta virt. eigenvalues -- 19.17096 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.372764 0.393249 -0.011202 -0.001913 0.004185 -0.001133 2 C 0.393249 6.332844 0.417758 0.415722 -0.336802 -0.156833 3 H -0.011202 0.417758 0.394179 -0.004789 -0.044979 -0.007382 4 H -0.001913 0.415722 -0.004789 0.359320 -0.004278 -0.014603 5 C 0.004185 -0.336802 -0.044979 -0.004278 5.914692 0.314900 6 H -0.001133 -0.156833 -0.007382 -0.014603 0.314900 0.504139 7 C -0.002968 0.117260 -0.018490 0.006680 -0.073391 -0.055102 8 H 0.001691 -0.069816 -0.037192 -0.002736 0.034653 0.012015 9 H -0.014423 0.001633 0.010384 -0.000139 -0.090219 0.004791 10 C -0.001490 -0.023141 0.007724 -0.001714 0.089894 0.022432 11 H 0.000364 0.008476 0.000184 -0.000002 0.031351 -0.024690 12 C 0.000287 -0.010318 -0.000379 0.000175 -0.038792 0.009696 13 H -0.000172 0.000458 0.000577 0.000056 0.002132 0.000244 14 H 0.000466 -0.000463 -0.000342 0.000008 0.000688 0.000677 15 H 0.000017 0.000310 0.000031 -0.000013 -0.004400 -0.000230 16 O -0.006882 0.062820 0.014512 -0.010333 -0.252291 0.024492 17 O 0.004221 0.016192 0.009025 0.002272 -0.074860 -0.002137 18 H -0.000349 0.001160 -0.001295 0.000185 0.014075 -0.000789 19 O 0.000610 0.007248 0.000396 0.000416 0.028205 -0.008830 20 O 0.000399 0.001654 -0.000139 -0.000229 0.009628 0.002438 7 8 9 10 11 12 1 H -0.002968 0.001691 -0.014423 -0.001490 0.000364 0.000287 2 C 0.117260 -0.069816 0.001633 -0.023141 0.008476 -0.010318 3 H -0.018490 -0.037192 0.010384 0.007724 0.000184 -0.000379 4 H 0.006680 -0.002736 -0.000139 -0.001714 -0.000002 0.000175 5 C -0.073391 0.034653 -0.090219 0.089894 0.031351 -0.038792 6 H -0.055102 0.012015 0.004791 0.022432 -0.024690 0.009696 7 C 5.894791 0.341830 0.217870 -0.153239 -0.062437 0.131046 8 H 0.341830 0.763324 -0.111109 -0.003393 0.009929 -0.070066 9 H 0.217870 -0.111109 0.653476 -0.091344 0.003508 -0.023207 10 C -0.153239 -0.003393 -0.091344 6.089698 0.300133 -0.363412 11 H -0.062437 0.009929 0.003508 0.300133 0.533782 -0.147810 12 C 0.131046 -0.070066 -0.023207 -0.363412 -0.147810 6.348650 13 H -0.023139 -0.039384 0.006457 -0.054533 -0.005503 0.416532 14 H 0.004980 0.002539 -0.003389 -0.005278 0.000728 0.397219 15 H 0.008182 -0.001308 -0.000886 -0.017785 -0.018609 0.425484 16 O 0.011193 0.004255 -0.006741 0.036621 -0.009241 0.004463 17 O -0.036911 -0.015678 0.005405 0.009251 0.000466 0.003598 18 H -0.006453 -0.005935 0.004799 -0.014140 0.001742 0.003283 19 O -0.002445 0.001396 -0.010961 -0.204598 0.045261 0.063510 20 O -0.041028 -0.021690 0.012180 -0.095076 -0.004851 0.033886 13 14 15 16 17 18 1 H -0.000172 0.000466 0.000017 -0.006882 0.004221 -0.000349 2 C 0.000458 -0.000463 0.000310 0.062820 0.016192 0.001160 3 H 0.000577 -0.000342 0.000031 0.014512 0.009025 -0.001295 4 H 0.000056 0.000008 -0.000013 -0.010333 0.002272 0.000185 5 C 0.002132 0.000688 -0.004400 -0.252291 -0.074860 0.014075 6 H 0.000244 0.000677 -0.000230 0.024492 -0.002137 -0.000789 7 C -0.023139 0.004980 0.008182 0.011193 -0.036911 -0.006453 8 H -0.039384 0.002539 -0.001308 0.004255 -0.015678 -0.005935 9 H 0.006457 -0.003389 -0.000886 -0.006741 0.005405 0.004799 10 C -0.054533 -0.005278 -0.017785 0.036621 0.009251 -0.014140 11 H -0.005503 0.000728 -0.018609 -0.009241 0.000466 0.001742 12 C 0.416532 0.397219 0.425484 0.004463 0.003598 0.003283 13 H 0.415645 -0.012376 -0.010961 -0.000306 0.000862 0.001098 14 H -0.012376 0.353133 -0.000610 0.000450 0.000187 -0.000005 15 H -0.010961 -0.000610 0.371109 0.000821 -0.000070 0.000111 16 O -0.000306 0.000450 0.000821 8.783633 -0.170688 0.030896 17 O 0.000862 0.000187 -0.000070 -0.170688 8.492690 0.175743 18 H 0.001098 -0.000005 0.000111 0.030896 0.175743 0.532429 19 O 0.016457 -0.004301 -0.009829 -0.036512 0.001817 0.001454 20 O 0.026306 -0.001461 0.004258 0.006449 -0.013821 0.000877 19 20 1 H 0.000610 0.000399 2 C 0.007248 0.001654 3 H 0.000396 -0.000139 4 H 0.000416 -0.000229 5 C 0.028205 0.009628 6 H -0.008830 0.002438 7 C -0.002445 -0.041028 8 H 0.001396 -0.021690 9 H -0.010961 0.012180 10 C -0.204598 -0.095076 11 H 0.045261 -0.004851 12 C 0.063510 0.033886 13 H 0.016457 0.026306 14 H -0.004301 -0.001461 15 H -0.009829 0.004258 16 O -0.036512 0.006449 17 O 0.001817 -0.013821 18 H 0.001454 0.000877 19 O 8.568908 -0.243622 20 O -0.243622 8.725128 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H -0.000661 0.001006 -0.000026 0.000145 -0.000948 0.000142 2 C 0.001006 -0.003662 -0.000537 0.001321 0.005321 -0.001289 3 H -0.000026 -0.000537 0.000305 -0.000312 -0.000361 0.000056 4 H 0.000145 0.001321 -0.000312 0.001441 0.000202 -0.001033 5 C -0.000948 0.005321 -0.000361 0.000202 0.004591 -0.005064 6 H 0.000142 -0.001289 0.000056 -0.001033 -0.005064 0.003661 7 C 0.000834 -0.001224 0.000278 -0.000575 0.001199 0.001201 8 H 0.000567 -0.001968 -0.000927 0.000528 0.008958 -0.001394 9 H -0.000702 -0.002243 0.000682 -0.000925 -0.011424 0.003896 10 C -0.000295 0.002748 0.000197 -0.000062 -0.004760 0.001736 11 H 0.000016 0.000529 -0.000029 0.000016 0.003118 -0.001848 12 C 0.000031 0.000933 0.000108 -0.000005 0.002089 0.000073 13 H 0.000014 0.000289 0.000076 -0.000023 -0.000239 0.000090 14 H -0.000014 -0.000157 -0.000030 0.000003 0.000295 -0.000153 15 H -0.000001 0.000035 0.000008 0.000002 -0.000292 0.000030 16 O 0.000078 0.000186 -0.000078 0.000267 -0.000244 0.001008 17 O -0.000094 0.000058 0.000464 -0.000795 -0.001001 0.000626 18 H 0.000018 0.000069 -0.000124 0.000120 0.000768 -0.000464 19 O -0.000054 -0.000884 -0.000117 0.000231 -0.002631 -0.003172 20 O -0.000036 -0.000838 0.000114 -0.000219 -0.000651 0.001098 7 8 9 10 11 12 1 H 0.000834 0.000567 -0.000702 -0.000295 0.000016 0.000031 2 C -0.001224 -0.001968 -0.002243 0.002748 0.000529 0.000933 3 H 0.000278 -0.000927 0.000682 0.000197 -0.000029 0.000108 4 H -0.000575 0.000528 -0.000925 -0.000062 0.000016 -0.000005 5 C 0.001199 0.008958 -0.011424 -0.004760 0.003118 0.002089 6 H 0.001201 -0.001394 0.003896 0.001736 -0.001848 0.000073 7 C 0.016417 0.002849 -0.012940 0.005216 -0.002429 0.001222 8 H 0.002849 0.028731 -0.027196 -0.008874 0.004152 0.001224 9 H -0.012940 -0.027196 0.038794 0.008427 -0.006003 0.003951 10 C 0.005216 -0.008874 0.008427 -0.045144 -0.007668 0.018514 11 H -0.002429 0.004152 -0.006003 -0.007668 0.015645 -0.002543 12 C 0.001222 0.001224 0.003951 0.018514 -0.002543 -0.006080 13 H 0.001186 -0.002127 0.002896 0.006211 -0.001988 -0.005569 14 H -0.001783 0.000932 -0.002534 -0.002628 0.003253 0.004457 15 H 0.001142 -0.000715 0.000956 -0.004487 -0.003918 0.003342 16 O -0.000474 -0.002084 0.001980 0.000045 -0.001791 -0.000109 17 O 0.000473 -0.001012 0.001022 -0.000580 0.000157 -0.000310 18 H 0.000753 0.001535 -0.000717 -0.000663 0.000152 -0.000376 19 O 0.007200 0.004613 -0.003492 -0.015144 0.000673 -0.003922 20 O -0.006893 -0.009297 0.003389 0.037711 0.002344 -0.012576 13 14 15 16 17 18 1 H 0.000014 -0.000014 -0.000001 0.000078 -0.000094 0.000018 2 C 0.000289 -0.000157 0.000035 0.000186 0.000058 0.000069 3 H 0.000076 -0.000030 0.000008 -0.000078 0.000464 -0.000124 4 H -0.000023 0.000003 0.000002 0.000267 -0.000795 0.000120 5 C -0.000239 0.000295 -0.000292 -0.000244 -0.001001 0.000768 6 H 0.000090 -0.000153 0.000030 0.001008 0.000626 -0.000464 7 C 0.001186 -0.001783 0.001142 -0.000474 0.000473 0.000753 8 H -0.002127 0.000932 -0.000715 -0.002084 -0.001012 0.001535 9 H 0.002896 -0.002534 0.000956 0.001980 0.001022 -0.000717 10 C 0.006211 -0.002628 -0.004487 0.000045 -0.000580 -0.000663 11 H -0.001988 0.003253 -0.003918 -0.001791 0.000157 0.000152 12 C -0.005569 0.004457 0.003342 -0.000109 -0.000310 -0.000376 13 H -0.002150 0.001614 0.001200 0.000078 0.000008 -0.000173 14 H 0.001614 -0.001698 -0.001948 -0.000046 0.000009 0.000039 15 H 0.001200 -0.001948 0.004338 0.000117 -0.000031 -0.000020 16 O 0.000078 -0.000046 0.000117 0.010976 -0.002390 -0.000769 17 O 0.000008 0.000009 -0.000031 -0.002390 0.016991 0.002771 18 H -0.000173 0.000039 -0.000020 -0.000769 0.002771 -0.006956 19 O 0.001147 -0.001201 0.004442 -0.007988 0.000855 0.003833 20 O -0.005469 0.001848 -0.003432 0.008077 -0.001258 -0.007475 19 20 1 H -0.000054 -0.000036 2 C -0.000884 -0.000838 3 H -0.000117 0.000114 4 H 0.000231 -0.000219 5 C -0.002631 -0.000651 6 H -0.003172 0.001098 7 C 0.007200 -0.006893 8 H 0.004613 -0.009297 9 H -0.003492 0.003389 10 C -0.015144 0.037711 11 H 0.000673 0.002344 12 C -0.003922 -0.012576 13 H 0.001147 -0.005469 14 H -0.001201 0.001848 15 H 0.004442 -0.003432 16 O -0.007988 0.008077 17 O 0.000855 -0.001258 18 H 0.003833 -0.007475 19 O 0.512777 -0.169340 20 O -0.169340 0.817191 Mulliken charges and spin densities: 1 2 1 H 0.262279 0.000022 2 C -1.179412 -0.000307 3 H 0.271419 -0.000253 4 H 0.255914 0.000326 5 C 0.475610 -0.001074 6 H 0.375905 -0.000801 7 C -0.258230 0.013652 8 H 0.206675 -0.001507 9 H 0.431914 -0.002183 10 C 0.473392 -0.009502 11 H 0.337217 0.001840 12 C -1.183844 0.004454 13 H 0.259550 -0.002927 14 H 0.267150 0.000259 15 H 0.254381 0.000768 16 O -0.487610 0.006837 17 O -0.407564 0.015963 18 H 0.261116 -0.007680 19 O -0.214578 0.327825 20 O -0.401285 0.654289 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.389800 -0.000212 5 C 0.851514 -0.001875 7 C 0.380360 0.009962 10 C 0.810609 -0.007663 12 C -0.402763 0.002553 16 O -0.487610 0.006837 17 O -0.146448 0.008283 19 O -0.214578 0.327825 20 O -0.401285 0.654289 Electronic spatial extent (au): = 1335.9156 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4623 Y= -4.0535 Z= 0.0003 Tot= 4.3092 Quadrupole moment (field-independent basis, Debye-Ang): XX= -55.5216 YY= -54.9955 ZZ= -54.7174 XY= 0.2216 XZ= 0.7505 YZ= -1.7093 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.4434 YY= 0.0827 ZZ= 0.3608 XY= 0.2216 XZ= 0.7505 YZ= -1.7093 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 10.1309 YYY= 11.1172 ZZZ= 1.9369 XYY= 1.1103 XXY= -9.5573 XXZ= 2.4195 XZZ= 1.5882 YZZ= 2.9832 YYZ= -0.4950 XYZ= 0.9760 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1034.1851 YYYY= -462.5925 ZZZZ= -157.5963 XXXY= 5.3844 XXXZ= -1.0437 YYYX= -5.2025 YYYZ= -4.3158 ZZZX= 0.3238 ZZZY= -9.0266 XXYY= -273.1704 XXZZ= -204.5625 YYZZ= -107.9682 XXYZ= -1.8641 YYXZ= 0.4429 ZZXY= 0.3794 N-N= 5.096317965496D+02 E-N=-2.186025500966D+03 KE= 4.946844354226D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) -0.00003 -0.14625 -0.05219 -0.04878 2 C(13) 0.00089 0.99572 0.35530 0.33214 3 H(1) -0.00002 -0.09234 -0.03295 -0.03080 4 H(1) 0.00004 0.15917 0.05679 0.05309 5 C(13) -0.00071 -0.79663 -0.28426 -0.26573 6 H(1) 0.00001 0.02504 0.00893 0.00835 7 C(13) 0.00111 1.24812 0.44536 0.41633 8 H(1) -0.00023 -1.02603 -0.36611 -0.34225 9 H(1) -0.00046 -2.07003 -0.73864 -0.69049 10 C(13) -0.01020 -11.46726 -4.09180 -3.82507 11 H(1) -0.00015 -0.69005 -0.24623 -0.23018 12 C(13) 0.00644 7.23901 2.58306 2.41468 13 H(1) -0.00010 -0.42665 -0.15224 -0.14231 14 H(1) -0.00032 -1.40864 -0.50264 -0.46987 15 H(1) -0.00027 -1.21171 -0.43237 -0.40418 16 O(17) 0.00185 -1.12353 -0.40090 -0.37477 17 O(17) -0.00479 2.90539 1.03671 0.96913 18 H(1) -0.00158 -7.07476 -2.52445 -2.35989 19 O(17) 0.04403 -26.69316 -9.52478 -8.90388 20 O(17) 0.03884 -23.54559 -8.40165 -7.85396 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.000534 0.000520 -0.001054 2 Atom 0.002280 -0.000593 -0.001687 3 Atom 0.001612 -0.000510 -0.001102 4 Atom 0.001467 -0.000453 -0.001013 5 Atom 0.003309 0.000233 -0.003542 6 Atom 0.001074 0.000502 -0.001576 7 Atom 0.006365 -0.000169 -0.006195 8 Atom -0.002212 0.004740 -0.002528 9 Atom -0.001973 0.005074 -0.003101 10 Atom -0.006290 0.014175 -0.007884 11 Atom -0.007016 0.010838 -0.003821 12 Atom 0.000132 0.001280 -0.001411 13 Atom -0.003903 0.005836 -0.001933 14 Atom -0.002704 0.005805 -0.003101 15 Atom 0.003856 0.001638 -0.005494 16 Atom 0.046944 -0.021318 -0.025627 17 Atom 0.083820 -0.042524 -0.041296 18 Atom 0.033978 -0.015046 -0.018932 19 Atom 1.718479 -0.819078 -0.899401 20 Atom 2.781210 -1.392493 -1.388716 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.001546 0.000182 0.000197 2 Atom 0.002366 0.001024 0.000318 3 Atom 0.001722 0.001060 0.000539 4 Atom 0.001194 -0.000190 -0.000058 5 Atom 0.004917 -0.000934 -0.000655 6 Atom 0.003194 -0.001830 -0.001808 7 Atom 0.010377 0.012941 0.004289 8 Atom 0.008428 0.004489 0.005892 9 Atom 0.002569 0.000799 0.001302 10 Atom 0.001975 -0.001059 -0.000321 11 Atom 0.001515 -0.000750 -0.010561 12 Atom -0.013936 -0.015365 0.009349 13 Atom -0.007188 -0.003451 0.004972 14 Atom -0.002239 -0.000699 0.000518 15 Atom -0.007464 0.001052 -0.000530 16 Atom 0.014753 -0.009624 -0.000155 17 Atom -0.001367 -0.000430 -0.001605 18 Atom -0.005339 0.000410 -0.001826 19 Atom -0.203894 -0.269307 0.039514 20 Atom -0.271034 -0.407942 0.045949 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0011 -0.576 -0.205 -0.192 0.0713 -0.1896 0.9793 1 H(1) Bbb -0.0010 -0.542 -0.194 -0.181 0.7046 -0.6853 -0.1840 Bcc 0.0021 1.118 0.399 0.373 0.7060 0.7031 0.0847 Baa -0.0021 -0.286 -0.102 -0.095 -0.4671 0.5819 0.6658 2 C(13) Bbb -0.0017 -0.226 -0.081 -0.075 0.2073 -0.6599 0.7222 Bcc 0.0038 0.512 0.183 0.171 0.8596 0.4753 0.1876 Baa -0.0015 -0.805 -0.287 -0.268 -0.5326 0.5937 0.6032 3 H(1) Bbb -0.0014 -0.756 -0.270 -0.252 0.1124 -0.6567 0.7457 Bcc 0.0029 1.561 0.557 0.521 0.8388 0.4650 0.2830 Baa -0.0011 -0.563 -0.201 -0.188 0.3457 -0.6179 0.7062 4 H(1) Bbb -0.0010 -0.531 -0.190 -0.177 -0.2646 0.6578 0.7052 Bcc 0.0021 1.094 0.391 0.365 0.9003 0.4306 -0.0639 Baa -0.0037 -0.492 -0.176 -0.164 0.1376 -0.0071 0.9905 5 C(13) Bbb -0.0034 -0.453 -0.162 -0.151 -0.5823 0.8084 0.0867 Bcc 0.0070 0.946 0.337 0.315 0.8013 0.5886 -0.1071 Baa -0.0026 -1.399 -0.499 -0.467 -0.0352 0.5272 0.8490 6 H(1) Bbb -0.0024 -1.268 -0.453 -0.423 0.7286 -0.5679 0.3828 Bcc 0.0050 2.668 0.952 0.890 0.6840 0.6321 -0.3641 Baa -0.0146 -1.965 -0.701 -0.655 -0.5787 0.1792 0.7956 7 C(13) Bbb -0.0058 -0.779 -0.278 -0.260 -0.2980 0.8617 -0.4108 Bcc 0.0204 2.743 0.979 0.915 0.7592 0.4748 0.4452 Baa -0.0079 -4.235 -1.511 -1.413 0.8558 -0.4838 -0.1832 8 H(1) Bbb -0.0058 -3.097 -1.105 -1.033 -0.0626 -0.4482 0.8917 Bcc 0.0137 7.332 2.616 2.446 0.5135 0.7517 0.4139 Baa -0.0035 -1.876 -0.669 -0.626 -0.4676 0.0058 0.8839 9 H(1) Bbb -0.0026 -1.406 -0.502 -0.469 0.8271 -0.3499 0.4398 Bcc 0.0062 3.282 1.171 1.095 0.3119 0.9368 0.1588 Baa -0.0084 -1.131 -0.404 -0.377 0.4640 -0.0280 0.8854 10 C(13) Bbb -0.0059 -0.797 -0.285 -0.266 0.8806 -0.0939 -0.4645 Bcc 0.0144 1.929 0.688 0.643 0.0961 0.9952 -0.0189 Baa -0.0093 -4.988 -1.780 -1.664 -0.0171 0.4645 0.8854 11 H(1) Bbb -0.0071 -3.808 -1.359 -1.270 0.9973 -0.0556 0.0485 Bcc 0.0165 8.796 3.138 2.934 0.0717 0.8838 -0.4623 Baa -0.0169 -2.264 -0.808 -0.755 0.7603 0.2826 0.5849 12 C(13) Bbb -0.0091 -1.216 -0.434 -0.406 0.1740 0.7790 -0.6024 Bcc 0.0259 3.480 1.242 1.161 0.6258 -0.5598 -0.5431 Baa -0.0078 -4.188 -1.494 -1.397 0.8962 0.4042 0.1830 13 H(1) Bbb -0.0044 -2.325 -0.830 -0.776 0.0108 -0.4322 0.9017 Bcc 0.0122 6.513 2.324 2.173 -0.4436 0.8061 0.3917 Baa -0.0038 -2.005 -0.715 -0.669 0.7299 0.1346 0.6702 14 H(1) Bbb -0.0026 -1.413 -0.504 -0.471 -0.6388 -0.2145 0.7388 Bcc 0.0064 3.418 1.220 1.140 -0.2432 0.9674 0.0706 Baa -0.0057 -3.025 -1.079 -1.009 -0.2547 -0.1914 0.9479 15 H(1) Bbb -0.0047 -2.511 -0.896 -0.837 0.6027 0.7351 0.3105 Bcc 0.0104 5.536 1.975 1.847 0.7562 -0.6504 0.0719 Baa -0.0277 2.007 0.716 0.669 0.1994 -0.4370 0.8771 16 O(17) Bbb -0.0234 1.695 0.605 0.565 -0.1204 0.8773 0.4645 Bcc 0.0512 -3.702 -1.321 -1.235 0.9725 0.1982 -0.1223 Baa -0.0436 3.158 1.127 1.053 0.0108 0.8245 0.5658 17 O(17) Bbb -0.0402 2.908 1.038 0.970 -0.0034 -0.5658 0.8245 Bcc 0.0838 -6.066 -2.165 -2.023 0.9999 -0.0108 -0.0033 Baa -0.0197 -10.515 -3.752 -3.507 0.0324 0.3965 0.9174 18 H(1) Bbb -0.0149 -7.925 -2.828 -2.643 0.1030 0.9117 -0.3977 Bcc 0.0346 18.439 6.580 6.151 0.9942 -0.1074 0.0113 Baa -0.9305 67.328 24.024 22.458 0.0846 -0.1919 0.9778 19 O(17) Bbb -0.8320 60.203 21.482 20.082 0.0976 0.9782 0.1836 Bcc 1.7625 -127.531 -45.506 -42.540 0.9916 -0.0799 -0.1015 Baa -1.4408 104.254 37.200 34.775 0.0467 -0.5384 0.8414 20 O(17) Bbb -1.3977 101.139 36.089 33.736 0.1064 0.8402 0.5317 Bcc 2.8385 -205.393 -73.289 -68.512 0.9932 -0.0647 -0.0966 --------------------------------------------------------------------------------- Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000333731 0.004030737 0.000522547 2 6 0.000943639 0.000197817 0.000480983 3 1 0.000885442 -0.001237037 0.003334708 4 1 0.003588267 -0.000715072 -0.001802948 5 6 0.000068110 0.005504736 0.000882329 6 1 0.000118762 0.000937608 -0.003529731 7 6 0.000151992 -0.000032798 0.001043015 8 1 -0.000080847 -0.000913364 0.002984598 9 1 -0.000071133 0.003755891 0.000880140 10 6 0.000005932 0.005197901 -0.000870272 11 1 -0.000119622 0.000588804 -0.003434975 12 6 -0.001056650 0.000131732 0.000494190 13 1 -0.000926491 -0.001002159 0.003408781 14 1 -0.000502624 0.004032097 0.000158532 15 1 -0.003564049 -0.000937294 -0.001772144 16 8 -0.000482906 0.000012886 -0.015556935 17 8 0.011108670 -0.004560394 0.012914909 18 1 -0.010385872 -0.005682583 0.000423358 19 8 -0.001253155 0.003177129 -0.019009278 20 8 0.001238804 -0.012486638 0.018448196 ------------------------------------------------------------------- Cartesian Forces: Max 0.019009278 RMS 0.005432141 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022254135 RMS 0.003945651 Search for a local minimum. Step number 1 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00286 0.00387 0.00391 0.00441 0.00572 Eigenvalues --- 0.00596 0.01192 0.03232 0.03716 0.03763 Eigenvalues --- 0.04585 0.04595 0.04776 0.05597 0.05634 Eigenvalues --- 0.05688 0.05743 0.07664 0.07903 0.08805 Eigenvalues --- 0.12555 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.17282 0.17548 Eigenvalues --- 0.19874 0.20497 0.21978 0.25000 0.25000 Eigenvalues --- 0.28848 0.29547 0.29580 0.29933 0.33693 Eigenvalues --- 0.33912 0.34042 0.34056 0.34154 0.34169 Eigenvalues --- 0.34215 0.34260 0.34282 0.34289 0.34340 Eigenvalues --- 0.37877 0.39891 0.51266 0.61441 RFO step: Lambda=-3.93767046D-03 EMin= 2.85595717D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04668225 RMS(Int)= 0.00177569 Iteration 2 RMS(Cart)= 0.00157838 RMS(Int)= 0.00001290 Iteration 3 RMS(Cart)= 0.00000167 RMS(Int)= 0.00001286 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001286 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07236 -0.00404 0.00000 -0.01174 -0.01174 2.06062 R2 2.06760 -0.00360 0.00000 -0.01036 -0.01036 2.05724 R3 2.06857 -0.00406 0.00000 -0.01170 -0.01170 2.05687 R4 2.88809 -0.00664 0.00000 -0.02214 -0.02214 2.86595 R5 2.07851 -0.00360 0.00000 -0.01056 -0.01056 2.06795 R6 2.90321 -0.00670 0.00000 -0.02290 -0.02290 2.88031 R7 2.71702 -0.01044 0.00000 -0.02592 -0.02592 2.69110 R8 2.06969 -0.00308 0.00000 -0.00890 -0.00890 2.06080 R9 2.07479 -0.00385 0.00000 -0.01123 -0.01123 2.06356 R10 2.88876 -0.00675 0.00000 -0.02255 -0.02255 2.86621 R11 2.07072 -0.00345 0.00000 -0.00998 -0.00998 2.06074 R12 2.88097 -0.00680 0.00000 -0.02241 -0.02241 2.85856 R13 2.80560 -0.00928 0.00000 -0.02694 -0.02694 2.77866 R14 2.06846 -0.00360 0.00000 -0.01038 -0.01038 2.05808 R15 2.07047 -0.00403 0.00000 -0.01166 -0.01166 2.05881 R16 2.06894 -0.00406 0.00000 -0.01172 -0.01172 2.05722 R17 2.74545 -0.01677 0.00000 -0.04381 -0.04381 2.70163 R18 1.85309 -0.01181 0.00000 -0.02287 -0.02287 1.83022 R19 2.49817 -0.02225 0.00000 -0.03599 -0.03599 2.46219 A1 1.89484 0.00054 0.00000 0.00208 0.00207 1.89691 A2 1.89327 0.00051 0.00000 0.00413 0.00413 1.89741 A3 1.92817 -0.00050 0.00000 -0.00316 -0.00317 1.92500 A4 1.89215 0.00059 0.00000 0.00386 0.00386 1.89601 A5 1.93501 -0.00082 0.00000 -0.00549 -0.00550 1.92950 A6 1.91943 -0.00028 0.00000 -0.00105 -0.00105 1.91837 A7 1.91022 0.00051 0.00000 0.00407 0.00407 1.91429 A8 1.96561 -0.00112 0.00000 -0.00932 -0.00934 1.95627 A9 1.95045 -0.00012 0.00000 -0.00360 -0.00363 1.94681 A10 1.90763 0.00004 0.00000 0.00049 0.00049 1.90812 A11 1.74795 0.00030 0.00000 0.01073 0.01073 1.75868 A12 1.96890 0.00060 0.00000 0.00029 0.00023 1.96913 A13 1.92073 0.00008 0.00000 0.00268 0.00268 1.92341 A14 1.88253 -0.00014 0.00000 -0.00398 -0.00400 1.87853 A15 2.01795 -0.00008 0.00000 -0.00104 -0.00105 2.01690 A16 1.85972 0.00019 0.00000 0.00352 0.00353 1.86326 A17 1.90722 0.00014 0.00000 0.00314 0.00314 1.91036 A18 1.86841 -0.00017 0.00000 -0.00426 -0.00427 1.86414 A19 1.93627 -0.00006 0.00000 -0.00092 -0.00093 1.93533 A20 1.98887 -0.00127 0.00000 -0.00943 -0.00944 1.97943 A21 1.94453 0.00114 0.00000 0.00474 0.00470 1.94923 A22 1.93314 0.00071 0.00000 0.00361 0.00361 1.93675 A23 1.75110 0.00015 0.00000 0.00873 0.00872 1.75982 A24 1.89535 -0.00046 0.00000 -0.00444 -0.00444 1.89091 A25 1.92991 -0.00084 0.00000 -0.00566 -0.00567 1.92425 A26 1.91629 -0.00050 0.00000 -0.00312 -0.00313 1.91316 A27 1.93268 -0.00035 0.00000 -0.00155 -0.00156 1.93112 A28 1.89593 0.00054 0.00000 0.00208 0.00206 1.89799 A29 1.89771 0.00065 0.00000 0.00409 0.00409 1.90180 A30 1.89045 0.00057 0.00000 0.00450 0.00450 1.89495 A31 1.90187 -0.00377 0.00000 -0.01486 -0.01486 1.88701 A32 1.75929 -0.00087 0.00000 -0.00528 -0.00528 1.75401 A33 1.96902 -0.00372 0.00000 -0.01464 -0.01464 1.95438 D1 -1.06423 0.00020 0.00000 0.00406 0.00406 -1.06017 D2 1.06144 -0.00015 0.00000 0.00128 0.00127 1.06271 D3 -2.98419 -0.00037 0.00000 -0.00915 -0.00913 -2.99332 D4 3.11752 0.00038 0.00000 0.00714 0.00714 3.12466 D5 -1.04000 0.00004 0.00000 0.00437 0.00435 -1.03565 D6 1.19756 -0.00019 0.00000 -0.00607 -0.00606 1.19150 D7 1.02517 0.00035 0.00000 0.00652 0.00652 1.03169 D8 -3.13234 0.00000 0.00000 0.00374 0.00372 -3.12862 D9 -0.89479 -0.00022 0.00000 -0.00669 -0.00668 -0.90146 D10 1.06981 -0.00005 0.00000 0.01546 0.01546 1.08527 D11 -0.95243 -0.00023 0.00000 0.01206 0.01207 -0.94036 D12 -3.04246 0.00014 0.00000 0.02113 0.02112 -3.02133 D13 -3.08624 -0.00012 0.00000 0.01473 0.01473 -3.07150 D14 1.17471 -0.00031 0.00000 0.01134 0.01134 1.18606 D15 -0.91532 0.00007 0.00000 0.02040 0.02040 -0.89492 D16 -1.15804 0.00058 0.00000 0.02812 0.02812 -1.12993 D17 3.10290 0.00039 0.00000 0.02472 0.02473 3.12763 D18 1.01287 0.00076 0.00000 0.03379 0.03378 1.04665 D19 -1.09290 0.00098 0.00000 0.03132 0.03133 -1.06158 D20 -3.11441 0.00029 0.00000 0.02238 0.02239 -3.09201 D21 1.14290 -0.00017 0.00000 0.01574 0.01573 1.15863 D22 0.78766 -0.00006 0.00000 -0.02361 -0.02362 0.76404 D23 2.98372 -0.00017 0.00000 -0.02696 -0.02695 2.95677 D24 -1.14746 -0.00085 0.00000 -0.03632 -0.03632 -1.18378 D25 2.96558 0.00009 0.00000 -0.01820 -0.01821 2.94737 D26 -1.12155 -0.00001 0.00000 -0.02155 -0.02154 -1.14309 D27 1.03046 -0.00069 0.00000 -0.03091 -0.03091 0.99955 D28 -1.31007 0.00029 0.00000 -0.01475 -0.01476 -1.32482 D29 0.88599 0.00019 0.00000 -0.01810 -0.01809 0.86790 D30 3.03800 -0.00050 0.00000 -0.02745 -0.02746 3.01054 D31 0.99826 0.00017 0.00000 -0.00118 -0.00116 0.99710 D32 -1.09353 0.00035 0.00000 0.00180 0.00182 -1.09171 D33 3.10292 0.00019 0.00000 -0.00081 -0.00079 3.10214 D34 -3.08723 -0.00034 0.00000 -0.00689 -0.00689 -3.09412 D35 1.10417 -0.00015 0.00000 -0.00391 -0.00391 1.10026 D36 -0.98256 -0.00031 0.00000 -0.00652 -0.00652 -0.98908 D37 -1.18024 -0.00005 0.00000 0.00283 0.00282 -1.17742 D38 3.01116 0.00013 0.00000 0.00581 0.00579 3.01695 D39 0.92442 -0.00003 0.00000 0.00320 0.00319 0.92761 D40 -0.98639 0.00009 0.00000 -0.04138 -0.04135 -1.02774 D41 -3.03710 -0.00039 0.00000 -0.04695 -0.04698 -3.08408 D42 1.21803 -0.00108 0.00000 -0.05341 -0.05341 1.16462 D43 -1.84016 0.00135 0.00000 0.13595 0.13595 -1.70421 Item Value Threshold Converged? Maximum Force 0.022254 0.000450 NO RMS Force 0.003946 0.000300 NO Maximum Displacement 0.245217 0.001800 NO RMS Displacement 0.046969 0.001200 NO Predicted change in Energy=-2.060734D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.410057 -2.245856 -0.450253 2 6 0 -2.478157 -1.164533 -0.327163 3 1 0 -2.548218 -0.705182 -1.311658 4 1 0 -3.384054 -0.932852 0.229965 5 6 0 -1.265227 -0.642601 0.418792 6 1 0 -1.218257 -1.100066 1.411787 7 6 0 0.032669 -0.925216 -0.328715 8 1 0 0.030384 -0.416095 -1.293101 9 1 0 0.067174 -1.996356 -0.538264 10 6 0 1.306745 -0.583516 0.419921 11 1 0 1.249307 -0.915754 1.456986 12 6 0 2.556790 -1.110924 -0.248997 13 1 0 2.626886 -0.733397 -1.268149 14 1 0 2.523356 -2.199433 -0.280346 15 1 0 3.444706 -0.807044 0.302717 16 8 0 -1.415330 0.730481 0.765338 17 8 0 -1.561232 1.480566 -0.442951 18 1 0 -0.653004 1.793043 -0.567422 19 8 0 1.456901 0.867741 0.602636 20 8 0 1.478763 1.502738 -0.534876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090434 0.000000 3 H 1.770532 1.088643 0.000000 4 H 1.770691 1.088447 1.768348 0.000000 5 C 2.153207 1.516596 2.155097 2.146936 0.000000 6 H 2.490062 2.148360 3.056449 2.472921 1.094312 7 C 2.779527 2.522206 2.770482 3.462106 1.524195 8 H 3.164517 2.790336 2.594823 3.774276 2.158817 9 H 2.491319 2.686113 3.017540 3.692180 2.126946 10 C 4.163554 3.901435 4.227754 4.707623 2.572650 11 H 4.335628 4.139935 4.704352 4.793111 2.734106 12 C 5.098837 5.035839 5.230200 5.962780 3.908079 13 H 5.322337 5.208915 5.175364 6.198026 4.242942 14 H 4.936556 5.107674 5.386767 6.063179 4.155222 15 H 6.075804 5.966981 6.207393 6.830307 4.714232 16 O 3.365371 2.431920 2.767395 2.632332 1.424071 17 O 3.821881 2.801911 2.550742 3.098400 2.310424 18 H 4.406094 3.483700 3.222864 3.940173 2.698109 19 O 5.075078 4.525411 4.709521 5.178404 3.118479 20 O 5.402040 4.776473 4.657776 5.492183 3.611293 6 7 8 9 10 6 H 0.000000 7 C 2.150519 0.000000 8 H 3.056688 1.090528 0.000000 9 H 2.501673 1.091990 1.751672 0.000000 10 C 2.761568 1.516734 2.142795 2.109684 0.000000 11 H 2.474851 2.160792 3.049329 2.558546 1.090497 12 C 4.124234 2.532199 2.820580 2.658167 1.512687 13 H 4.701237 2.765736 2.615937 2.946170 2.148212 14 H 4.251069 2.798122 3.228138 2.478021 2.140491 15 H 4.801992 3.471984 3.789073 3.678238 2.152808 16 O 1.951317 2.456620 2.764398 3.366428 3.042301 17 O 3.196458 2.888140 2.617885 3.840543 3.637344 18 H 3.550614 2.813549 2.423617 3.857337 3.234732 19 O 3.418108 2.471952 2.697593 3.381722 1.470401 20 O 4.223506 2.833487 2.520839 3.773095 2.300801 11 12 13 14 15 11 H 0.000000 12 C 2.158235 0.000000 13 H 3.058976 1.089087 0.000000 14 H 2.507858 1.089473 1.770800 0.000000 15 H 2.482727 1.088635 1.772533 1.768501 0.000000 16 O 3.207609 4.494150 4.755788 5.019073 5.118394 17 O 4.153461 4.869450 4.808629 5.500244 5.554151 18 H 3.880024 4.340183 4.198999 5.109944 4.930397 19 O 1.988432 2.418708 2.726233 3.365195 2.616530 20 O 3.141538 2.841672 2.618430 3.855130 3.146679 16 17 18 19 20 16 O 0.000000 17 O 1.429642 0.000000 18 H 1.867198 0.968511 0.000000 19 O 2.880108 3.252373 2.583973 0.000000 20 O 3.265381 3.041465 2.151689 1.302932 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.422848 -2.236362 -0.446472 2 6 0 -2.486723 -1.154064 -0.329865 3 1 0 -2.553404 -0.700249 -1.317159 4 1 0 -3.392518 -0.915412 0.224480 5 6 0 -1.272815 -0.632682 0.414882 6 1 0 -1.229231 -1.084467 1.410628 7 6 0 0.025058 -0.924986 -0.328929 8 1 0 0.026325 -0.421561 -1.296302 9 1 0 0.055512 -1.997475 -0.532106 10 6 0 1.299371 -0.584066 0.419657 11 1 0 1.238993 -0.909940 1.458572 12 6 0 2.548275 -1.120497 -0.244198 13 1 0 2.621469 -0.749280 -1.265448 14 1 0 2.510447 -2.209027 -0.269182 15 1 0 3.436580 -0.816985 0.307093 16 8 0 -1.417843 0.743021 0.753094 17 8 0 -1.558835 1.486550 -0.459821 18 1 0 -0.649150 1.794586 -0.584721 19 8 0 1.455170 0.867622 0.594047 20 8 0 1.481362 1.495800 -0.547154 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4767507 1.1885870 0.9221240 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 513.1339598194 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 513.1214112342 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.23D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-r005.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.002403 0.000798 0.002804 Ang= 0.43 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7550 S= 0.5025 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.866124428 A.U. after 16 cycles NFock= 16 Conv=0.72D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7548, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000223994 0.000076031 -0.000010317 2 6 -0.000681640 -0.001225815 -0.000045021 3 1 -0.000106975 -0.000296981 0.000186616 4 1 -0.000229521 -0.000103648 -0.000235229 5 6 -0.000933183 0.000885287 0.002131514 6 1 0.000212598 -0.000720671 -0.000242951 7 6 0.000079894 -0.001254835 0.001116244 8 1 0.000231472 -0.000398326 -0.000267083 9 1 -0.000057700 0.000328266 -0.000609882 10 6 0.000879573 0.002375435 0.001473638 11 1 -0.000207524 -0.000649266 -0.000044351 12 6 0.000663110 -0.001222376 0.000075226 13 1 0.000029725 -0.000156455 0.000098465 14 1 0.000237122 0.000090837 -0.000070374 15 1 0.000213320 -0.000111984 -0.000204197 16 8 -0.001355166 0.000201770 -0.005085029 17 8 0.004838783 -0.000064394 0.004652596 18 1 -0.001868810 0.002262178 -0.001421385 19 8 -0.000395141 0.000431864 -0.005729672 20 8 -0.001325942 -0.000446915 0.004231194 ------------------------------------------------------------------- Cartesian Forces: Max 0.005729672 RMS 0.001634800 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008849759 RMS 0.001411566 Search for a local minimum. Step number 2 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.54D-03 DEPred=-2.06D-03 R= 7.45D-01 TightC=F SS= 1.41D+00 RLast= 2.16D-01 DXNew= 5.0454D-01 6.4849D-01 Trust test= 7.45D-01 RLast= 2.16D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00292 0.00391 0.00394 0.00441 0.00578 Eigenvalues --- 0.00757 0.01268 0.03272 0.03835 0.03844 Eigenvalues --- 0.04584 0.04611 0.04809 0.05645 0.05668 Eigenvalues --- 0.05708 0.05779 0.07581 0.07813 0.08787 Eigenvalues --- 0.12548 0.15638 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16162 0.17212 0.17359 Eigenvalues --- 0.19840 0.20391 0.21974 0.23291 0.25094 Eigenvalues --- 0.28987 0.29493 0.29782 0.31153 0.33712 Eigenvalues --- 0.33914 0.34040 0.34071 0.34158 0.34194 Eigenvalues --- 0.34233 0.34271 0.34278 0.34320 0.34798 Eigenvalues --- 0.36389 0.40973 0.50091 0.57469 RFO step: Lambda=-1.81701712D-03 EMin= 2.91712871D-03 Quartic linear search produced a step of -0.18226. Iteration 1 RMS(Cart)= 0.07882392 RMS(Int)= 0.00536447 Iteration 2 RMS(Cart)= 0.00641405 RMS(Int)= 0.00008488 Iteration 3 RMS(Cart)= 0.00011319 RMS(Int)= 0.00001344 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00001344 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06062 -0.00009 0.00214 -0.00868 -0.00654 2.05408 R2 2.05724 -0.00029 0.00189 -0.00817 -0.00628 2.05095 R3 2.05687 0.00005 0.00213 -0.00833 -0.00619 2.05067 R4 2.86595 0.00158 0.00403 -0.01153 -0.00750 2.85845 R5 2.06795 0.00009 0.00192 -0.00740 -0.00547 2.06248 R6 2.88031 0.00045 0.00417 -0.01522 -0.01104 2.86927 R7 2.69110 0.00169 0.00472 -0.01517 -0.01045 2.68066 R8 2.06080 0.00005 0.00162 -0.00630 -0.00468 2.05612 R9 2.06356 -0.00021 0.00205 -0.00861 -0.00656 2.05700 R10 2.86621 0.00006 0.00411 -0.01609 -0.01198 2.85424 R11 2.06074 0.00017 0.00182 -0.00679 -0.00497 2.05577 R12 2.85856 0.00148 0.00408 -0.01206 -0.00797 2.85059 R13 2.77866 -0.00038 0.00491 -0.02036 -0.01545 2.76321 R14 2.05808 -0.00014 0.00189 -0.00784 -0.00595 2.05213 R15 2.05881 -0.00010 0.00213 -0.00865 -0.00652 2.05228 R16 2.05722 0.00004 0.00214 -0.00836 -0.00622 2.05100 R17 2.70163 -0.00188 0.00799 -0.03576 -0.02777 2.67386 R18 1.83022 -0.00084 0.00417 -0.01788 -0.01371 1.81651 R19 2.46219 -0.00393 0.00656 -0.03133 -0.02477 2.43742 A1 1.89691 -0.00021 -0.00038 0.00018 -0.00019 1.89671 A2 1.89741 -0.00029 -0.00075 0.00144 0.00069 1.89810 A3 1.92500 0.00016 0.00058 -0.00159 -0.00102 1.92399 A4 1.89601 -0.00027 -0.00070 0.00161 0.00091 1.89692 A5 1.92950 0.00019 0.00100 -0.00300 -0.00199 1.92751 A6 1.91837 0.00041 0.00019 0.00146 0.00165 1.92002 A7 1.91429 -0.00062 -0.00074 -0.00302 -0.00379 1.91050 A8 1.95627 -0.00008 0.00170 -0.00557 -0.00387 1.95240 A9 1.94681 0.00163 0.00066 0.00814 0.00881 1.95562 A10 1.90812 0.00030 -0.00009 -0.00214 -0.00224 1.90587 A11 1.75868 -0.00011 -0.00195 0.00608 0.00413 1.76281 A12 1.96913 -0.00115 -0.00004 -0.00260 -0.00263 1.96650 A13 1.92341 0.00004 -0.00049 -0.00398 -0.00451 1.91890 A14 1.87853 0.00039 0.00073 0.00656 0.00726 1.88579 A15 2.01690 -0.00026 0.00019 -0.00109 -0.00095 2.01595 A16 1.86326 -0.00036 -0.00064 -0.00174 -0.00235 1.86091 A17 1.91036 -0.00045 -0.00057 -0.00713 -0.00773 1.90263 A18 1.86414 0.00066 0.00078 0.00805 0.00881 1.87295 A19 1.93533 0.00051 0.00017 0.00024 0.00042 1.93576 A20 1.97943 0.00025 0.00172 -0.00601 -0.00429 1.97514 A21 1.94923 -0.00228 -0.00086 -0.00807 -0.00891 1.94033 A22 1.93675 -0.00072 -0.00066 0.00028 -0.00040 1.93635 A23 1.75982 0.00024 -0.00159 0.00859 0.00699 1.76681 A24 1.89091 0.00199 0.00081 0.00669 0.00747 1.89838 A25 1.92425 0.00000 0.00103 -0.00425 -0.00322 1.92103 A26 1.91316 0.00026 0.00057 -0.00094 -0.00037 1.91279 A27 1.93112 0.00039 0.00028 0.00107 0.00135 1.93247 A28 1.89799 -0.00018 -0.00038 0.00025 -0.00013 1.89786 A29 1.90180 -0.00020 -0.00075 0.00196 0.00122 1.90302 A30 1.89495 -0.00029 -0.00082 0.00201 0.00119 1.89614 A31 1.88701 0.00885 0.00271 0.01869 0.02139 1.90840 A32 1.75401 0.00508 0.00096 0.02248 0.02345 1.77746 A33 1.95438 0.00378 0.00267 0.00199 0.00466 1.95903 D1 -1.06017 0.00020 -0.00074 0.01184 0.01109 -1.04908 D2 1.06271 0.00010 -0.00023 0.00329 0.00307 1.06578 D3 -2.99332 -0.00019 0.00166 0.00190 0.00356 -2.98976 D4 3.12466 0.00023 -0.00130 0.01458 0.01327 3.13793 D5 -1.03565 0.00013 -0.00079 0.00603 0.00525 -1.03040 D6 1.19150 -0.00015 0.00110 0.00464 0.00574 1.19725 D7 1.03169 0.00019 -0.00119 0.01355 0.01235 1.04404 D8 -3.12862 0.00009 -0.00068 0.00500 0.00433 -3.12429 D9 -0.90146 -0.00019 0.00122 0.00361 0.00482 -0.89664 D10 1.08527 0.00048 -0.00282 -0.03895 -0.04178 1.04349 D11 -0.94036 0.00066 -0.00220 -0.03846 -0.04065 -0.98102 D12 -3.02133 -0.00031 -0.00385 -0.05280 -0.05666 -3.07799 D13 -3.07150 -0.00015 -0.00269 -0.04797 -0.05066 -3.12217 D14 1.18606 0.00003 -0.00207 -0.04748 -0.04954 1.13652 D15 -0.89492 -0.00094 -0.00372 -0.06182 -0.06554 -0.96046 D16 -1.12993 -0.00073 -0.00512 -0.04326 -0.04839 -1.17832 D17 3.12763 -0.00055 -0.00451 -0.04277 -0.04727 3.08036 D18 1.04665 -0.00152 -0.00616 -0.05711 -0.06327 0.98338 D19 -1.06158 -0.00142 -0.00571 -0.06001 -0.06570 -1.12728 D20 -3.09201 -0.00131 -0.00408 -0.06310 -0.06720 3.12397 D21 1.15863 -0.00111 -0.00287 -0.06295 -0.06581 1.09282 D22 0.76404 0.00055 0.00430 0.02950 0.03380 0.79784 D23 2.95677 0.00020 0.00491 0.02537 0.03027 2.98704 D24 -1.18378 0.00126 0.00662 0.02349 0.03012 -1.15366 D25 2.94737 0.00003 0.00332 0.01735 0.02068 2.96805 D26 -1.14309 -0.00033 0.00393 0.01322 0.01715 -1.12594 D27 0.99955 0.00074 0.00563 0.01134 0.01700 1.01655 D28 -1.32482 -0.00026 0.00269 0.01603 0.01871 -1.30612 D29 0.86790 -0.00061 0.00330 0.01190 0.01517 0.88307 D30 3.01054 0.00045 0.00501 0.01002 0.01503 3.02556 D31 0.99710 -0.00058 0.00021 -0.00764 -0.00744 0.98966 D32 -1.09171 -0.00053 -0.00033 -0.00472 -0.00507 -1.09678 D33 3.10214 -0.00058 0.00014 -0.00728 -0.00715 3.09499 D34 -3.09412 -0.00028 0.00126 -0.01180 -0.01054 -3.10466 D35 1.10026 -0.00022 0.00071 -0.00888 -0.00816 1.09209 D36 -0.98908 -0.00027 0.00119 -0.01143 -0.01025 -0.99933 D37 -1.17742 0.00070 -0.00051 0.00198 0.00148 -1.17594 D38 3.01695 0.00076 -0.00106 0.00490 0.00386 3.02081 D39 0.92761 0.00071 -0.00058 0.00235 0.00178 0.92939 D40 -1.02774 0.00094 0.00754 0.09258 0.10011 -0.92762 D41 -3.08408 0.00119 0.00856 0.09102 0.09962 -2.98446 D42 1.16462 0.00113 0.00973 0.08416 0.09386 1.25848 D43 -1.70421 -0.00267 -0.02478 -0.19733 -0.22211 -1.92632 Item Value Threshold Converged? Maximum Force 0.008850 0.000450 NO RMS Force 0.001412 0.000300 NO Maximum Displacement 0.374113 0.001800 NO RMS Displacement 0.078893 0.001200 NO Predicted change in Energy=-1.097611D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.421360 -2.243645 -0.458070 2 6 0 -2.471317 -1.163536 -0.346822 3 1 0 -2.513517 -0.714127 -1.333820 4 1 0 -3.379694 -0.909743 0.189866 5 6 0 -1.263822 -0.659309 0.411963 6 1 0 -1.238993 -1.117799 1.402095 7 6 0 0.031912 -0.971387 -0.315411 8 1 0 0.028306 -0.503091 -1.297523 9 1 0 0.074139 -2.046090 -0.483044 10 6 0 1.296527 -0.579882 0.411757 11 1 0 1.254465 -0.884340 1.455302 12 6 0 2.547651 -1.099639 -0.251580 13 1 0 2.593594 -0.756734 -1.280935 14 1 0 2.538773 -2.185609 -0.245661 15 1 0 3.432433 -0.757076 0.275465 16 8 0 -1.383279 0.712713 0.751890 17 8 0 -1.408387 1.488237 -0.431328 18 1 0 -0.560291 1.938823 -0.389868 19 8 0 1.402214 0.872612 0.542905 20 8 0 1.280791 1.475367 -0.590934 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.086971 0.000000 3 H 1.764895 1.085318 0.000000 4 H 1.765650 1.085169 1.763561 0.000000 5 C 2.146386 1.512629 2.147674 2.142186 0.000000 6 H 2.475021 2.139959 3.045093 2.468884 1.091417 7 C 2.767225 2.510789 2.753643 3.449371 1.518352 8 H 3.120108 2.754657 2.550827 3.740609 2.148568 9 H 2.503431 2.697556 3.032146 3.697710 2.124698 10 C 4.165019 3.887511 4.193029 4.693089 2.561580 11 H 4.361237 4.148138 4.691040 4.803894 2.735135 12 C 5.103181 5.020278 5.189921 5.946793 3.893778 13 H 5.295070 5.166370 5.107562 6.153603 4.213674 14 H 4.965018 5.114281 5.373545 6.070071 4.149914 15 H 6.083983 5.950354 6.160029 6.814375 4.699255 16 O 3.358819 2.431317 2.768302 2.633231 1.418542 17 O 3.867010 2.858122 2.624159 3.165792 2.311708 18 H 4.578348 3.643969 3.426993 4.049624 2.808590 19 O 5.033162 4.465619 4.623071 5.115473 3.077608 20 O 5.249249 4.593660 4.443257 5.293252 3.469538 6 7 8 9 10 6 H 0.000000 7 C 2.141603 0.000000 8 H 3.044972 1.088053 0.000000 9 H 2.477860 1.088518 1.745372 0.000000 10 C 2.774704 1.510397 2.129770 2.108238 0.000000 11 H 2.504929 2.153517 3.037575 2.549513 1.087865 12 C 4.132027 2.519815 2.792305 2.658497 1.508468 13 H 4.692306 2.746002 2.577850 2.940530 2.139828 14 H 4.257562 2.786315 3.199957 2.479967 2.133948 15 H 4.818883 3.458122 3.758574 3.676279 2.147573 16 O 1.947911 2.445013 2.769629 3.355611 2.994636 17 O 3.190856 2.852656 2.603798 3.833018 3.507772 18 H 3.607590 2.970787 2.670810 4.036176 3.230209 19 O 3.417004 2.452502 2.677192 3.366775 1.462226 20 O 4.128679 2.760836 2.445870 3.724018 2.286850 11 12 13 14 15 11 H 0.000000 12 C 2.152238 0.000000 13 H 3.049022 1.085940 0.000000 14 H 2.497203 1.086022 1.765355 0.000000 15 H 2.480273 1.085341 1.768058 1.763776 0.000000 16 O 3.162761 4.443397 4.701825 4.977737 5.057503 17 O 4.034758 4.730713 4.666645 5.395524 5.382799 18 H 3.829914 4.348641 4.243467 5.161001 4.863371 19 O 1.985240 2.415162 2.720394 3.356533 2.617096 20 O 3.123458 2.889767 2.679892 3.886447 3.219318 16 17 18 19 20 16 O 0.000000 17 O 1.414946 0.000000 18 H 1.866619 0.961256 0.000000 19 O 2.797894 3.037697 2.420392 0.000000 20 O 3.079299 2.693941 1.909137 1.289825 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.419889 -2.230234 -0.466264 2 6 0 -2.468489 -1.150103 -0.354630 3 1 0 -2.504135 -0.700008 -1.341575 4 1 0 -3.379488 -0.894955 0.176944 5 6 0 -1.264478 -0.648587 0.411455 6 1 0 -1.246238 -1.107733 1.401426 7 6 0 0.034868 -0.962623 -0.308595 8 1 0 0.037822 -0.493715 -1.290418 9 1 0 0.076074 -2.037299 -0.476655 10 6 0 1.295971 -0.573915 0.426133 11 1 0 1.247298 -0.878938 1.469226 12 6 0 2.549953 -1.095586 -0.230269 13 1 0 2.602496 -0.752132 -1.259125 14 1 0 2.539028 -2.181540 -0.225083 15 1 0 3.432299 -0.754991 0.302109 16 8 0 -1.383360 0.723444 0.751543 17 8 0 -1.400173 1.499743 -0.431314 18 1 0 -0.551498 1.948728 -0.384657 19 8 0 1.403588 0.878299 0.558802 20 8 0 1.289856 1.481977 -0.575343 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4800949 1.2548429 0.9590012 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 519.4937534161 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 519.4813248969 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.24D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-r005.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000248 -0.000355 -0.002315 Ang= 0.27 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.864832602 A.U. after 17 cycles NFock= 17 Conv=0.64D-08 -V/T= 2.0054 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000184374 -0.002170275 -0.000445659 2 6 -0.000899261 0.000232109 -0.000091232 3 1 -0.000433160 0.000885376 -0.002283286 4 1 -0.002125511 0.000310184 0.000850490 5 6 0.000798840 -0.000021051 0.000225690 6 1 -0.000058808 -0.000547214 0.001850659 7 6 -0.000180804 -0.001333976 -0.001752835 8 1 -0.000253160 0.000554452 -0.001283768 9 1 0.000096506 -0.002083547 -0.000184315 10 6 0.000018860 -0.000785655 0.001718446 11 1 0.000084691 -0.000642063 0.001899354 12 6 0.001028489 -0.000153197 0.000070952 13 1 0.000456894 0.000551700 -0.002196187 14 1 0.000351087 -0.002129003 -0.000145681 15 1 0.002164347 0.000460387 0.000792698 16 8 -0.000478455 0.001081331 0.005302723 17 8 -0.011450190 -0.000152671 -0.003226403 18 1 0.005518771 0.001743415 -0.000892690 19 8 0.001032434 -0.002432289 0.007681659 20 8 0.004512806 0.006631988 -0.007890613 ------------------------------------------------------------------- Cartesian Forces: Max 0.011450190 RMS 0.002754434 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009611936 RMS 0.003384760 Search for a local minimum. Step number 3 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 DE= 1.29D-03 DEPred=-1.10D-03 R=-1.18D+00 Trust test=-1.18D+00 RLast= 3.55D-01 DXMaxT set to 2.52D-01 ITU= -1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.66679. Iteration 1 RMS(Cart)= 0.05057291 RMS(Int)= 0.00236822 Iteration 2 RMS(Cart)= 0.00278195 RMS(Int)= 0.00000703 Iteration 3 RMS(Cart)= 0.00001010 RMS(Int)= 0.00000289 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000289 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05408 0.00220 0.00436 0.00000 0.00436 2.05844 R2 2.05095 0.00246 0.00419 0.00000 0.00419 2.05514 R3 2.05067 0.00227 0.00413 0.00000 0.00413 2.05480 R4 2.85845 0.00414 0.00500 0.00000 0.00500 2.86345 R5 2.06248 0.00191 0.00365 0.00000 0.00365 2.06613 R6 2.86927 0.00885 0.00736 0.00000 0.00736 2.87663 R7 2.68066 0.00341 0.00697 0.00000 0.00697 2.68762 R8 2.05612 0.00140 0.00312 0.00000 0.00312 2.05924 R9 2.05700 0.00209 0.00438 0.00000 0.00438 2.06138 R10 2.85424 0.00940 0.00798 0.00000 0.00798 2.86222 R11 2.05577 0.00200 0.00332 0.00000 0.00332 2.05908 R12 2.85059 0.00441 0.00532 0.00000 0.00532 2.85591 R13 2.76321 0.00456 0.01030 0.00000 0.01030 2.77351 R14 2.05213 0.00228 0.00397 0.00000 0.00397 2.05610 R15 2.05228 0.00212 0.00435 0.00000 0.00435 2.05663 R16 2.05100 0.00230 0.00415 0.00000 0.00415 2.05515 R17 2.67386 0.00442 0.01852 0.00000 0.01852 2.69238 R18 1.81651 0.00565 0.00914 0.00000 0.00914 1.82565 R19 2.43742 0.00961 0.01652 0.00000 0.01652 2.45393 A1 1.89671 -0.00036 0.00013 0.00000 0.00013 1.89684 A2 1.89810 -0.00039 -0.00046 0.00000 -0.00046 1.89764 A3 1.92399 0.00034 0.00068 0.00000 0.00068 1.92466 A4 1.89692 -0.00040 -0.00061 0.00000 -0.00061 1.89631 A5 1.92751 0.00035 0.00133 0.00000 0.00133 1.92884 A6 1.92002 0.00044 -0.00110 0.00000 -0.00110 1.91892 A7 1.91050 0.00154 0.00253 0.00000 0.00254 1.91304 A8 1.95240 0.00016 0.00258 0.00000 0.00258 1.95498 A9 1.95562 -0.00626 -0.00587 0.00000 -0.00587 1.94975 A10 1.90587 -0.00321 0.00150 0.00000 0.00150 1.90737 A11 1.76281 0.00013 -0.00275 0.00000 -0.00276 1.76005 A12 1.96650 0.00753 0.00175 0.00000 0.00175 1.96825 A13 1.91890 -0.00073 0.00300 0.00000 0.00301 1.92192 A14 1.88579 -0.00284 -0.00484 0.00000 -0.00484 1.88095 A15 2.01595 0.00566 0.00063 0.00000 0.00064 2.01660 A16 1.86091 0.00088 0.00157 0.00000 0.00156 1.86247 A17 1.90263 0.00020 0.00515 0.00000 0.00516 1.90779 A18 1.87295 -0.00358 -0.00587 0.00000 -0.00587 1.86708 A19 1.93576 -0.00288 -0.00028 0.00000 -0.00028 1.93547 A20 1.97514 -0.00051 0.00286 0.00000 0.00286 1.97800 A21 1.94033 0.00835 0.00594 0.00000 0.00593 1.94626 A22 1.93635 0.00148 0.00027 0.00000 0.00027 1.93662 A23 1.76681 -0.00056 -0.00466 0.00000 -0.00466 1.76216 A24 1.89838 -0.00583 -0.00498 0.00000 -0.00497 1.89341 A25 1.92103 0.00037 0.00214 0.00000 0.00214 1.92317 A26 1.91279 0.00038 0.00024 0.00000 0.00024 1.91304 A27 1.93247 0.00055 -0.00090 0.00000 -0.00090 1.93157 A28 1.89786 -0.00038 0.00009 0.00000 0.00009 1.89795 A29 1.90302 -0.00048 -0.00081 0.00000 -0.00081 1.90221 A30 1.89614 -0.00048 -0.00079 0.00000 -0.00079 1.89534 A31 1.90840 -0.00198 -0.01427 0.00000 -0.01427 1.89414 A32 1.77746 0.00083 -0.01563 0.00000 -0.01563 1.76182 A33 1.95903 0.00676 -0.00311 0.00000 -0.00311 1.95593 D1 -1.04908 0.00015 -0.00740 0.00000 -0.00739 -1.05647 D2 1.06578 -0.00274 -0.00205 0.00000 -0.00205 1.06373 D3 -2.98976 0.00246 -0.00238 0.00000 -0.00238 -2.99213 D4 3.13793 0.00016 -0.00885 0.00000 -0.00885 3.12908 D5 -1.03040 -0.00273 -0.00350 0.00000 -0.00350 -1.03390 D6 1.19725 0.00247 -0.00383 0.00000 -0.00383 1.19342 D7 1.04404 0.00016 -0.00824 0.00000 -0.00823 1.03580 D8 -3.12429 -0.00273 -0.00289 0.00000 -0.00289 -3.12718 D9 -0.89664 0.00247 -0.00322 0.00000 -0.00322 -0.89986 D10 1.04349 -0.00078 0.02786 0.00000 0.02786 1.07135 D11 -0.98102 0.00016 0.02711 0.00000 0.02711 -0.95391 D12 -3.07799 0.00318 0.03778 0.00000 0.03778 -3.04021 D13 -3.12217 -0.00092 0.03378 0.00000 0.03378 -3.08838 D14 1.13652 0.00002 0.03303 0.00000 0.03303 1.16955 D15 -0.96046 0.00304 0.04370 0.00000 0.04370 -0.91676 D16 -1.17832 0.00142 0.03227 0.00000 0.03227 -1.14605 D17 3.08036 0.00236 0.03152 0.00000 0.03152 3.11187 D18 0.98338 0.00537 0.04219 0.00000 0.04219 1.02557 D19 -1.12728 0.00479 0.04381 0.00000 0.04381 -1.08347 D20 3.12397 0.00555 0.04481 0.00000 0.04481 -3.11440 D21 1.09282 0.00601 0.04388 0.00000 0.04388 1.13670 D22 0.79784 -0.00202 -0.02254 0.00000 -0.02254 0.77531 D23 2.98704 -0.00273 -0.02018 0.00000 -0.02018 2.96685 D24 -1.15366 -0.00444 -0.02009 0.00000 -0.02009 -1.17374 D25 2.96805 0.00137 -0.01379 0.00000 -0.01379 2.95426 D26 -1.12594 0.00066 -0.01144 0.00000 -0.01144 -1.13738 D27 1.01655 -0.00104 -0.01134 0.00000 -0.01134 1.00521 D28 -1.30612 0.00062 -0.01247 0.00000 -0.01247 -1.31859 D29 0.88307 -0.00009 -0.01012 0.00000 -0.01011 0.87296 D30 3.02556 -0.00180 -0.01002 0.00000 -0.01002 3.01555 D31 0.98966 0.00305 0.00496 0.00000 0.00496 0.99462 D32 -1.09678 0.00305 0.00338 0.00000 0.00338 -1.09340 D33 3.09499 0.00305 0.00477 0.00000 0.00477 3.09976 D34 -3.10466 -0.00001 0.00703 0.00000 0.00703 -3.09763 D35 1.09209 0.00000 0.00544 0.00000 0.00544 1.09754 D36 -0.99933 0.00000 0.00683 0.00000 0.00683 -0.99249 D37 -1.17594 -0.00304 -0.00099 0.00000 -0.00099 -1.17693 D38 3.02081 -0.00304 -0.00257 0.00000 -0.00258 3.01823 D39 0.92939 -0.00303 -0.00118 0.00000 -0.00119 0.92820 D40 -0.92762 -0.00420 -0.06676 0.00000 -0.06676 -0.99438 D41 -2.98446 -0.00416 -0.06642 0.00000 -0.06643 -3.05089 D42 1.25848 -0.00326 -0.06259 0.00000 -0.06258 1.19591 D43 -1.92632 0.00263 0.14810 0.00000 0.14810 -1.77822 Item Value Threshold Converged? Maximum Force 0.009612 0.000450 NO RMS Force 0.003385 0.000300 NO Maximum Displacement 0.247624 0.001800 NO RMS Displacement 0.052099 0.001200 NO Predicted change in Energy=-5.733529D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.414172 -2.245613 -0.452704 2 6 0 -2.476278 -1.164663 -0.333450 3 1 0 -2.537232 -0.708439 -1.318781 4 1 0 -3.383006 -0.925710 0.217083 5 6 0 -1.264991 -0.648686 0.416621 6 1 0 -1.225188 -1.106656 1.408633 7 6 0 0.032156 -0.940996 -0.324462 8 1 0 0.029288 -0.445289 -1.294884 9 1 0 0.069359 -2.013481 -0.520188 10 6 0 1.303125 -0.582482 0.417285 11 1 0 1.250870 -0.905670 1.456559 12 6 0 2.553661 -1.107049 -0.249770 13 1 0 2.615604 -0.740790 -1.272436 14 1 0 2.528563 -2.194916 -0.268815 15 1 0 3.440591 -0.790090 0.293947 16 8 0 -1.404874 0.724088 0.761090 17 8 0 -1.510558 1.483625 -0.439673 18 1 0 -0.616840 1.844100 -0.507964 19 8 0 1.438238 0.869542 0.582955 20 8 0 1.411828 1.494918 -0.554796 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089280 0.000000 3 H 1.768654 1.087535 0.000000 4 H 1.769011 1.087355 1.766753 0.000000 5 C 2.150934 1.515274 2.152623 2.145354 0.000000 6 H 2.485052 2.145564 3.052675 2.471580 1.093347 7 C 2.775426 2.518402 2.764870 3.457865 1.522248 8 H 3.149750 2.778438 2.580086 3.763057 2.155406 9 H 2.495268 2.689913 3.022450 3.694000 2.126209 10 C 4.164274 3.896976 4.216412 4.702946 2.568969 11 H 4.344337 4.142807 4.700120 4.796823 2.734424 12 C 5.100673 5.030965 5.217170 5.957755 3.903367 13 H 5.313670 5.195058 5.153146 6.183541 4.233251 14 H 4.946414 5.110190 5.382781 6.065775 4.153517 15 H 6.079004 5.961819 6.192086 6.825378 4.709305 16 O 3.363199 2.431729 2.767712 2.632638 1.422229 17 O 3.837174 2.820874 2.575273 3.121263 2.310907 18 H 4.467573 3.541274 3.295570 3.981106 2.736592 19 O 5.061407 4.505688 4.680917 5.157633 3.104856 20 O 5.351660 4.715902 4.586232 5.426386 3.564274 6 7 8 9 10 6 H 0.000000 7 C 2.147550 0.000000 8 H 3.052887 1.089703 0.000000 9 H 2.493699 1.090833 1.749567 0.000000 10 C 2.765844 1.514623 2.138458 2.109215 0.000000 11 H 2.484664 2.158367 3.045431 2.555532 1.089620 12 C 4.126742 2.528070 2.811165 2.658289 1.511281 13 H 4.698262 2.759156 2.603239 2.944313 2.145418 14 H 4.253092 2.794184 3.218756 2.478668 2.138311 15 H 4.807519 3.467367 3.778924 3.677596 2.151064 16 O 1.950185 2.452750 2.766097 3.362933 3.026315 17 O 3.194875 2.876113 2.612129 3.838277 3.594438 18 H 3.570768 2.865593 2.505599 3.918156 3.229652 19 O 3.417739 2.465465 2.690762 3.376770 1.467677 20 O 4.192504 2.808954 2.494704 3.756631 2.296160 11 12 13 14 15 11 H 0.000000 12 C 2.156241 0.000000 13 H 3.055666 1.088039 0.000000 14 H 2.504310 1.088323 1.768986 0.000000 15 H 2.481915 1.087537 1.771043 1.766927 0.000000 16 O 3.192611 4.477152 4.737651 5.005318 5.097989 17 O 4.114598 4.823435 4.760959 5.465835 5.497441 18 H 3.861207 4.339126 4.208891 5.124880 4.903546 19 O 1.987377 2.417542 2.724305 3.362324 2.616739 20 O 3.135965 2.857805 2.638650 3.865715 3.171357 16 17 18 19 20 16 O 0.000000 17 O 1.424746 0.000000 18 H 1.867062 0.966094 0.000000 19 O 2.852398 3.180922 2.522541 0.000000 20 O 3.203052 2.924674 2.059032 1.298565 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.422319 -2.234126 -0.454530 2 6 0 -2.480971 -1.152594 -0.338858 3 1 0 -2.537237 -0.699257 -1.325799 4 1 0 -3.388559 -0.908712 0.208085 5 6 0 -1.270209 -0.638540 0.413379 6 1 0 -1.235120 -1.093526 1.406941 7 6 0 0.028199 -0.937755 -0.322722 8 1 0 0.030111 -0.445094 -1.294697 9 1 0 0.062216 -2.010975 -0.514970 10 6 0 1.298110 -0.581400 0.421871 11 1 0 1.241472 -0.901132 1.461984 12 6 0 2.548855 -1.112471 -0.239621 13 1 0 2.615282 -0.749651 -1.263231 14 1 0 2.519967 -2.200298 -0.255336 15 1 0 3.435203 -0.796937 0.305873 16 8 0 -1.406305 0.735795 0.753107 17 8 0 -1.505556 1.491922 -0.450355 18 1 0 -0.610360 1.849023 -0.516978 19 8 0 1.437845 0.870652 0.583413 20 8 0 1.417196 1.492537 -0.556369 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4763781 1.2105835 0.9343608 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 515.1867477897 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 = 515.1742272547 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.23D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Lowest energy guess from the checkpoint file: "24-hp-rs-r005.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000175 -0.000048 -0.000720 Ang= -0.09 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000422 0.000304 0.001597 Ang= -0.19 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5024 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.866469472 A.U. after 15 cycles NFock= 15 Conv=0.40D-08 -V/T= 2.0056 = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7548, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000207924 -0.000665614 -0.000170435 2 6 -0.000740705 -0.000708019 -0.000051112 3 1 -0.000219977 0.000111156 -0.000639901 4 1 -0.000852946 0.000019145 0.000139441 5 6 -0.000332519 0.000612222 0.001440435 6 1 0.000119968 -0.000661646 0.000464617 7 6 -0.000037147 -0.001240036 0.000125730 8 1 0.000040659 -0.000012765 -0.000559663 9 1 0.000006588 -0.000483976 -0.000466032 10 6 0.000443005 0.001211355 0.001567996 11 1 -0.000102971 -0.000641597 0.000605869 12 6 0.000820220 -0.000802007 0.000083502 13 1 0.000174373 0.000093503 -0.000659200 14 1 0.000249718 -0.000629438 -0.000102738 15 1 0.000869355 0.000053611 0.000135183 16 8 -0.000887420 0.000479026 -0.001795977 17 8 -0.000277078 0.000107713 0.002480841 18 1 0.000930409 0.001731570 -0.001579989 19 8 -0.000168594 -0.000412990 -0.001617139 20 8 0.000172990 0.001838788 0.000598571 ------------------------------------------------------------------- Cartesian Forces: Max 0.002480841 RMS 0.000813620 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004699278 RMS 0.001017535 Search for a local minimum. Step number 4 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- 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 --- 0.00310 0.00391 0.00397 0.00441 0.00579 Eigenvalues --- 0.00874 0.02254 0.03656 0.03792 0.04188 Eigenvalues --- 0.04598 0.04690 0.04834 0.05649 0.05670 Eigenvalues --- 0.05705 0.05781 0.07563 0.07831 0.08787 Eigenvalues --- 0.12565 0.15032 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16042 0.17272 0.19611 Eigenvalues --- 0.19842 0.20501 0.22020 0.23679 0.27257 Eigenvalues --- 0.29065 0.29691 0.30082 0.31429 0.33711 Eigenvalues --- 0.33925 0.34050 0.34101 0.34158 0.34199 Eigenvalues --- 0.34231 0.34271 0.34289 0.34339 0.35912 Eigenvalues --- 0.36575 0.40699 0.51612 0.58193 RFO step: Lambda=-4.86383801D-04 EMin= 3.10346373D-03 Quartic linear search produced a step of 0.00143. Iteration 1 RMS(Cart)= 0.04098702 RMS(Int)= 0.00097816 Iteration 2 RMS(Cart)= 0.00102923 RMS(Int)= 0.00000854 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000854 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05844 0.00067 0.00000 0.00052 0.00052 2.05896 R2 2.05514 0.00064 0.00000 0.00050 0.00050 2.05564 R3 2.05480 0.00079 0.00000 0.00088 0.00087 2.05568 R4 2.86345 0.00240 0.00000 0.00575 0.00575 2.86920 R5 2.06613 0.00070 0.00000 0.00082 0.00082 2.06695 R6 2.87663 0.00244 -0.00001 0.00575 0.00574 2.88237 R7 2.68762 0.00204 0.00000 0.00247 0.00247 2.69009 R8 2.05924 0.00049 0.00000 0.00039 0.00039 2.05963 R9 2.06138 0.00056 0.00000 0.00024 0.00024 2.06162 R10 2.86222 0.00253 -0.00001 0.00569 0.00569 2.86791 R11 2.05908 0.00077 0.00000 0.00108 0.00107 2.06016 R12 2.85591 0.00243 0.00000 0.00570 0.00570 2.86161 R13 2.77351 0.00130 -0.00001 0.00048 0.00047 2.77398 R14 2.05610 0.00066 0.00000 0.00062 0.00062 2.05671 R15 2.05663 0.00062 0.00000 0.00040 0.00040 2.05703 R16 2.05515 0.00079 0.00000 0.00089 0.00089 2.05604 R17 2.69238 0.00017 -0.00001 -0.00492 -0.00493 2.68745 R18 1.82565 0.00162 -0.00001 0.00023 0.00022 1.82587 R19 2.45393 0.00036 -0.00001 -0.00408 -0.00409 2.44984 A1 1.89684 -0.00026 0.00000 -0.00170 -0.00170 1.89515 A2 1.89764 -0.00033 0.00000 -0.00162 -0.00162 1.89602 A3 1.92466 0.00024 0.00000 0.00101 0.00101 1.92568 A4 1.89631 -0.00030 0.00000 -0.00132 -0.00132 1.89499 A5 1.92884 0.00022 0.00000 0.00078 0.00078 1.92962 A6 1.91892 0.00042 0.00000 0.00272 0.00272 1.92164 A7 1.91304 -0.00018 0.00000 -0.00576 -0.00578 1.90726 A8 1.95498 0.00028 0.00000 0.00171 0.00167 1.95665 A9 1.94975 -0.00016 0.00000 0.00375 0.00372 1.95347 A10 1.90737 -0.00044 0.00000 -0.00762 -0.00763 1.89974 A11 1.76005 0.00008 0.00000 0.00115 0.00118 1.76123 A12 1.96825 0.00037 0.00000 0.00586 0.00584 1.97409 A13 1.92192 -0.00020 0.00000 0.00000 -0.00001 1.92191 A14 1.88095 -0.00008 0.00000 -0.00002 -0.00002 1.88093 A15 2.01660 0.00063 0.00000 0.00380 0.00380 2.02039 A16 1.86247 -0.00008 0.00000 -0.00395 -0.00396 1.85851 A17 1.90779 -0.00009 0.00000 0.00038 0.00037 1.90816 A18 1.86708 -0.00023 0.00000 -0.00089 -0.00088 1.86620 A19 1.93547 -0.00025 0.00000 -0.00551 -0.00552 1.92995 A20 1.97800 0.00016 0.00000 0.00106 0.00102 1.97902 A21 1.94626 0.00017 0.00000 0.00376 0.00374 1.95000 A22 1.93662 -0.00020 0.00000 -0.00483 -0.00484 1.93178 A23 1.76216 -0.00003 0.00000 0.00081 0.00084 1.76299 A24 1.89341 0.00014 0.00000 0.00489 0.00488 1.89829 A25 1.92317 0.00011 0.00000 -0.00009 -0.00009 1.92308 A26 1.91304 0.00027 0.00000 0.00137 0.00137 1.91441 A27 1.93157 0.00047 0.00000 0.00299 0.00299 1.93456 A28 1.89795 -0.00023 0.00000 -0.00162 -0.00162 1.89632 A29 1.90221 -0.00029 0.00000 -0.00125 -0.00125 1.90096 A30 1.89534 -0.00035 0.00000 -0.00151 -0.00151 1.89383 A31 1.89414 0.00470 0.00001 0.02007 0.02008 1.91421 A32 1.76182 0.00349 0.00001 0.02341 0.02342 1.78524 A33 1.95593 0.00468 0.00000 0.01761 0.01761 1.97354 D1 -1.05647 0.00014 0.00001 0.00806 0.00807 -1.04841 D2 1.06373 -0.00036 0.00000 -0.00445 -0.00445 1.05928 D3 -2.99213 0.00023 0.00000 0.00793 0.00793 -2.98420 D4 3.12908 0.00017 0.00001 0.00902 0.00902 3.13810 D5 -1.03390 -0.00032 0.00000 -0.00349 -0.00349 -1.03739 D6 1.19342 0.00026 0.00000 0.00889 0.00889 1.20231 D7 1.03580 0.00014 0.00001 0.00843 0.00843 1.04423 D8 -3.12718 -0.00035 0.00000 -0.00409 -0.00408 -3.13126 D9 -0.89986 0.00024 0.00000 0.00829 0.00830 -0.89156 D10 1.07135 0.00018 -0.00002 0.03873 0.03871 1.11006 D11 -0.95391 0.00042 -0.00002 0.04346 0.04344 -0.91047 D12 -3.04021 0.00038 -0.00003 0.04218 0.04216 -2.99806 D13 -3.08838 -0.00017 -0.00002 0.02731 0.02729 -3.06109 D14 1.16955 0.00008 -0.00002 0.03203 0.03202 1.20157 D15 -0.91676 0.00003 -0.00003 0.03076 0.03073 -0.88602 D16 -1.14605 -0.00013 -0.00002 0.02738 0.02735 -1.11870 D17 3.11187 0.00011 -0.00002 0.03211 0.03208 -3.13923 D18 1.02557 0.00007 -0.00003 0.03083 0.03079 1.05636 D19 -1.08347 0.00008 -0.00003 0.01732 0.01728 -1.06620 D20 -3.11440 0.00030 -0.00003 0.02180 0.02177 -3.09263 D21 1.13670 0.00062 -0.00003 0.02755 0.02753 1.16423 D22 0.77531 0.00012 0.00002 0.00410 0.00411 0.77942 D23 2.96685 -0.00024 0.00001 -0.00597 -0.00596 2.96090 D24 -1.17374 0.00020 0.00001 0.00416 0.00417 -1.16957 D25 2.95426 0.00026 0.00001 0.00731 0.00731 2.96157 D26 -1.13738 -0.00010 0.00001 -0.00277 -0.00276 -1.14013 D27 1.00521 0.00034 0.00001 0.00736 0.00737 1.01258 D28 -1.31859 0.00000 0.00001 0.00239 0.00240 -1.31619 D29 0.87296 -0.00036 0.00001 -0.00768 -0.00767 0.86529 D30 3.01555 0.00008 0.00001 0.00244 0.00245 3.01800 D31 0.99462 0.00023 0.00000 0.00156 0.00156 0.99618 D32 -1.09340 0.00028 0.00000 0.00276 0.00276 -1.09064 D33 3.09976 0.00025 0.00000 0.00188 0.00188 3.10163 D34 -3.09763 -0.00015 -0.00001 -0.00888 -0.00888 -3.10651 D35 1.09754 -0.00010 0.00000 -0.00768 -0.00768 1.08985 D36 -0.99249 -0.00013 0.00000 -0.00856 -0.00856 -1.00106 D37 -1.17693 -0.00021 0.00000 -0.00772 -0.00773 -1.18466 D38 3.01823 -0.00016 0.00000 -0.00652 -0.00653 3.01171 D39 0.92820 -0.00019 0.00000 -0.00740 -0.00741 0.92079 D40 -0.99438 -0.00020 0.00005 -0.00323 -0.00319 -0.99757 D41 -3.05089 0.00004 0.00005 0.00109 0.00114 -3.04975 D42 1.19591 0.00022 0.00004 0.00425 0.00430 1.20021 D43 -1.77822 -0.00051 -0.00011 -0.08394 -0.08405 -1.86227 Item Value Threshold Converged? Maximum Force 0.004699 0.000450 NO RMS Force 0.001018 0.000300 NO Maximum Displacement 0.204251 0.001800 NO RMS Displacement 0.041161 0.001200 NO Predicted change in Energy=-2.486182D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.399575 -2.264678 -0.420547 2 6 0 -2.473613 -1.181899 -0.324443 3 1 0 -2.546548 -0.749679 -1.320021 4 1 0 -3.381901 -0.942973 0.224440 5 6 0 -1.261899 -0.633137 0.407604 6 1 0 -1.210818 -1.078020 1.405516 7 6 0 0.038698 -0.930562 -0.331640 8 1 0 0.043705 -0.427721 -1.298607 9 1 0 0.066280 -2.001216 -0.539327 10 6 0 1.314926 -0.592680 0.416882 11 1 0 1.253748 -0.931807 1.451175 12 6 0 2.563350 -1.131425 -0.249666 13 1 0 2.634608 -0.759450 -1.270006 14 1 0 2.524004 -2.218890 -0.277528 15 1 0 3.454516 -0.831976 0.297978 16 8 0 -1.416654 0.743794 0.734043 17 8 0 -1.569423 1.504266 -0.457936 18 1 0 -0.716086 1.952184 -0.526852 19 8 0 1.467433 0.855125 0.605064 20 8 0 1.455390 1.516486 -0.509883 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089554 0.000000 3 H 1.768016 1.087800 0.000000 4 H 1.768581 1.087817 1.766504 0.000000 5 C 2.154546 1.518316 2.156060 2.150339 0.000000 6 H 2.481090 2.144342 3.052955 2.475233 1.093782 7 C 2.780817 2.524862 2.773646 3.465527 1.525285 8 H 3.180412 2.802619 2.610273 3.784169 2.158229 9 H 2.482733 2.677408 3.000450 3.686892 2.128938 10 C 4.158651 3.905096 4.237035 4.713802 2.577160 11 H 4.315861 4.136252 4.706904 4.795231 2.739840 12 C 5.093534 5.037771 5.234735 5.967102 3.913161 13 H 5.322620 5.212147 5.181406 6.202050 4.244184 14 H 4.925868 5.104285 5.381066 6.062974 4.161380 15 H 6.069538 5.970977 6.215904 6.837714 4.721878 16 O 3.368994 2.438412 2.779623 2.639522 1.423535 17 O 3.859468 2.837405 2.603504 3.120848 2.326419 18 H 4.541736 3.598937 3.358537 4.006613 2.802678 19 O 5.073342 4.532692 4.732166 5.185950 3.114991 20 O 5.400549 4.769982 4.669831 5.476089 3.584176 6 7 8 9 10 6 H 0.000000 7 C 2.144935 0.000000 8 H 3.051065 1.089908 0.000000 9 H 2.503135 1.090960 1.747255 0.000000 10 C 2.755420 1.517632 2.141522 2.111261 0.000000 11 H 2.469321 2.157493 3.046244 2.552609 1.090189 12 C 4.121508 2.533957 2.818526 2.660037 1.514296 13 H 4.695446 2.765603 2.612209 2.944857 2.148247 14 H 4.252425 2.799904 3.225333 2.481194 2.142109 15 H 4.801305 3.474760 3.787629 3.680808 2.156211 16 O 1.952499 2.461138 2.763469 3.369814 3.057497 17 O 3.204568 2.920684 2.653580 3.869180 3.671779 18 H 3.627802 2.986308 2.614734 4.030090 3.389982 19 O 3.398648 2.471311 2.701233 3.381057 1.467928 20 O 4.184361 2.833166 2.528809 3.782157 2.308074 11 12 13 14 15 11 H 0.000000 12 C 2.155868 0.000000 13 H 3.056356 1.088365 0.000000 14 H 2.501709 1.088534 1.768393 0.000000 15 H 2.486607 1.088007 1.770899 1.766519 0.000000 16 O 3.233104 4.508277 4.763263 5.032848 5.138239 17 O 4.189206 4.906125 4.843320 5.536297 5.591905 18 H 4.013756 4.510009 4.374059 5.287552 5.081911 19 O 1.988640 2.424454 2.735880 3.368216 2.624712 20 O 3.143333 2.882138 2.673617 3.892166 3.188169 16 17 18 19 20 16 O 0.000000 17 O 1.422136 0.000000 18 H 1.881717 0.966211 0.000000 19 O 2.889115 3.282354 2.693052 0.000000 20 O 3.223823 3.025283 2.214820 1.296399 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.388038 -2.283747 -0.400856 2 6 0 -2.469930 -1.200987 -0.311117 3 1 0 -2.549686 -0.775461 -1.309053 4 1 0 -3.378037 -0.965554 0.239571 5 6 0 -1.259802 -0.638600 0.413173 6 1 0 -1.201795 -1.076940 1.413600 7 6 0 0.040364 -0.930738 -0.328930 8 1 0 0.038115 -0.433830 -1.298970 9 1 0 0.075312 -2.002410 -0.530157 10 6 0 1.316659 -0.578634 0.412892 11 1 0 1.261740 -0.911845 1.449456 12 6 0 2.566741 -1.112026 -0.254851 13 1 0 2.631540 -0.745806 -1.277701 14 1 0 2.535531 -2.199908 -0.275912 15 1 0 3.457562 -0.802496 0.287725 16 8 0 -1.423813 0.739105 0.731733 17 8 0 -1.586587 1.491057 -0.464320 18 1 0 -0.736918 1.944972 -0.539060 19 8 0 1.458869 0.871412 0.591654 20 8 0 1.437841 1.525793 -0.527271 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4435631 1.1909047 0.9152563 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 512.1933168256 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 512.1808333924 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.29D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-r005.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 0.000078 -0.001302 -0.004864 Ang= 0.58 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.866351470 A.U. after 16 cycles NFock= 16 Conv=0.64D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000072593 -0.000411723 -0.000005759 2 6 0.000093092 0.000352450 -0.000129648 3 1 -0.000157240 0.000178346 -0.000633996 4 1 -0.000382749 0.000182899 0.000209636 5 6 0.000426652 0.000311751 -0.000616468 6 1 -0.000204427 0.000490236 0.000558563 7 6 -0.000025610 0.000415104 -0.000311666 8 1 -0.000084593 0.000563345 -0.000522677 9 1 -0.000012484 -0.000499073 -0.000145387 10 6 -0.000074040 0.000701856 -0.000029908 11 1 0.000023672 0.000069282 0.000454839 12 6 -0.000211016 0.000164493 -0.000174601 13 1 0.000167781 0.000174822 -0.000546631 14 1 -0.000023828 -0.000500344 -0.000006205 15 1 0.000328497 0.000195316 0.000235177 16 8 0.000532114 0.000396331 0.001753287 17 8 -0.000877712 -0.000825879 -0.001586811 18 1 0.001372475 -0.001556851 0.001266212 19 8 -0.000337502 -0.000393532 0.001747052 20 8 -0.000625676 -0.000008828 -0.001515009 ------------------------------------------------------------------- Cartesian Forces: Max 0.001753287 RMS 0.000638028 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005154930 RMS 0.000977509 Search for a local minimum. Step number 5 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 3 2 5 4 DE= 1.18D-04 DEPred=-2.49D-04 R=-4.75D-01 Trust test=-4.75D-01 RLast= 1.49D-01 DXMaxT set to 1.26D-01 ITU= -1 0 -1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.61241. Iteration 1 RMS(Cart)= 0.02518771 RMS(Int)= 0.00036184 Iteration 2 RMS(Cart)= 0.00037842 RMS(Int)= 0.00000203 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000203 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05896 0.00042 -0.00032 0.00000 -0.00032 2.05864 R2 2.05564 0.00066 -0.00031 0.00000 -0.00031 2.05534 R3 2.05568 0.00046 -0.00053 0.00000 -0.00053 2.05514 R4 2.86920 0.00046 -0.00352 0.00000 -0.00352 2.86568 R5 2.06695 0.00030 -0.00050 0.00000 -0.00050 2.06645 R6 2.88237 -0.00052 -0.00352 0.00000 -0.00352 2.87886 R7 2.69009 -0.00171 -0.00151 0.00000 -0.00151 2.68858 R8 2.05963 0.00072 -0.00024 0.00000 -0.00024 2.05939 R9 2.06162 0.00052 -0.00015 0.00000 -0.00015 2.06147 R10 2.86791 -0.00046 -0.00348 0.00000 -0.00348 2.86443 R11 2.06016 0.00041 -0.00066 0.00000 -0.00066 2.05950 R12 2.86161 0.00042 -0.00349 0.00000 -0.00349 2.85812 R13 2.77398 -0.00047 -0.00029 0.00000 -0.00029 2.77369 R14 2.05671 0.00058 -0.00038 0.00000 -0.00038 2.05633 R15 2.05703 0.00050 -0.00024 0.00000 -0.00024 2.05679 R16 2.05604 0.00044 -0.00054 0.00000 -0.00054 2.05549 R17 2.68745 -0.00106 0.00302 0.00000 0.00302 2.69047 R18 1.82587 0.00040 -0.00014 0.00000 -0.00014 1.82574 R19 2.44984 0.00130 0.00251 0.00000 0.00251 2.45235 A1 1.89515 -0.00005 0.00104 0.00000 0.00104 1.89619 A2 1.89602 0.00006 0.00099 0.00000 0.00099 1.89701 A3 1.92568 -0.00010 -0.00062 0.00000 -0.00062 1.92506 A4 1.89499 -0.00008 0.00081 0.00000 0.00081 1.89580 A5 1.92962 0.00023 -0.00048 0.00000 -0.00048 1.92914 A6 1.92164 -0.00006 -0.00167 0.00000 -0.00167 1.91998 A7 1.90726 -0.00028 0.00354 0.00000 0.00354 1.91080 A8 1.95665 0.00020 -0.00102 0.00000 -0.00101 1.95564 A9 1.95347 0.00143 -0.00228 0.00000 -0.00227 1.95120 A10 1.89974 0.00107 0.00467 0.00000 0.00468 1.90442 A11 1.76123 -0.00016 -0.00072 0.00000 -0.00073 1.76050 A12 1.97409 -0.00225 -0.00358 0.00000 -0.00357 1.97052 A13 1.92191 0.00014 0.00000 0.00000 0.00000 1.92191 A14 1.88093 0.00057 0.00001 0.00000 0.00001 1.88095 A15 2.02039 -0.00131 -0.00232 0.00000 -0.00232 2.01807 A16 1.85851 -0.00014 0.00242 0.00000 0.00242 1.86093 A17 1.90816 -0.00003 -0.00023 0.00000 -0.00023 1.90793 A18 1.86620 0.00089 0.00054 0.00000 0.00054 1.86674 A19 1.92995 0.00047 0.00338 0.00000 0.00338 1.93333 A20 1.97902 0.00023 -0.00063 0.00000 -0.00062 1.97840 A21 1.95000 -0.00147 -0.00229 0.00000 -0.00229 1.94771 A22 1.93178 -0.00019 0.00296 0.00000 0.00297 1.93475 A23 1.76299 0.00013 -0.00051 0.00000 -0.00052 1.76248 A24 1.89829 0.00082 -0.00299 0.00000 -0.00299 1.89530 A25 1.92308 0.00020 0.00006 0.00000 0.00006 1.92314 A26 1.91441 -0.00001 -0.00084 0.00000 -0.00084 1.91357 A27 1.93456 -0.00014 -0.00183 0.00000 -0.00183 1.93273 A28 1.89632 -0.00005 0.00099 0.00000 0.00099 1.89732 A29 1.90096 -0.00006 0.00077 0.00000 0.00077 1.90172 A30 1.89383 0.00005 0.00093 0.00000 0.00093 1.89476 A31 1.91421 -0.00515 -0.01230 0.00000 -0.01230 1.90192 A32 1.78524 -0.00397 -0.01434 0.00000 -0.01434 1.77090 A33 1.97354 -0.00207 -0.01078 0.00000 -0.01078 1.96275 D1 -1.04841 -0.00026 -0.00494 0.00000 -0.00494 -1.05335 D2 1.05928 0.00103 0.00272 0.00000 0.00272 1.06201 D3 -2.98420 -0.00067 -0.00486 0.00000 -0.00486 -2.98906 D4 3.13810 -0.00028 -0.00553 0.00000 -0.00553 3.13258 D5 -1.03739 0.00101 0.00214 0.00000 0.00214 -1.03526 D6 1.20231 -0.00068 -0.00545 0.00000 -0.00545 1.19686 D7 1.04423 -0.00028 -0.00516 0.00000 -0.00516 1.03907 D8 -3.13126 0.00101 0.00250 0.00000 0.00250 -3.12876 D9 -0.89156 -0.00069 -0.00508 0.00000 -0.00508 -0.89664 D10 1.11006 -0.00007 -0.02371 0.00000 -0.02371 1.08635 D11 -0.91047 -0.00029 -0.02660 0.00000 -0.02660 -0.93707 D12 -2.99806 -0.00102 -0.02582 0.00000 -0.02582 -3.02387 D13 -3.06109 0.00043 -0.01671 0.00000 -0.01672 -3.07781 D14 1.20157 0.00021 -0.01961 0.00000 -0.01961 1.18195 D15 -0.88602 -0.00051 -0.01882 0.00000 -0.01882 -0.90485 D16 -1.11870 -0.00032 -0.01675 0.00000 -0.01675 -1.13545 D17 -3.13923 -0.00055 -0.01964 0.00000 -0.01964 3.12431 D18 1.05636 -0.00127 -0.01886 0.00000 -0.01885 1.03751 D19 -1.06620 -0.00102 -0.01058 0.00000 -0.01058 -1.07677 D20 -3.09263 -0.00120 -0.01333 0.00000 -0.01333 -3.10596 D21 1.16423 -0.00141 -0.01686 0.00000 -0.01686 1.14737 D22 0.77942 0.00037 -0.00252 0.00000 -0.00252 0.77690 D23 2.96090 0.00066 0.00365 0.00000 0.00365 2.96455 D24 -1.16957 0.00077 -0.00256 0.00000 -0.00256 -1.17213 D25 2.96157 -0.00047 -0.00448 0.00000 -0.00448 2.95709 D26 -1.14013 -0.00019 0.00169 0.00000 0.00169 -1.13845 D27 1.01258 -0.00007 -0.00451 0.00000 -0.00452 1.00806 D28 -1.31619 -0.00018 -0.00147 0.00000 -0.00147 -1.31766 D29 0.86529 0.00010 0.00470 0.00000 0.00470 0.86999 D30 3.01800 0.00022 -0.00150 0.00000 -0.00150 3.01650 D31 0.99618 -0.00056 -0.00095 0.00000 -0.00095 0.99523 D32 -1.09064 -0.00062 -0.00169 0.00000 -0.00169 -1.09233 D33 3.10163 -0.00059 -0.00115 0.00000 -0.00115 3.10048 D34 -3.10651 0.00008 0.00544 0.00000 0.00544 -3.10107 D35 1.08985 0.00002 0.00470 0.00000 0.00470 1.09456 D36 -1.00106 0.00005 0.00524 0.00000 0.00524 -0.99582 D37 -1.18466 0.00056 0.00473 0.00000 0.00473 -1.17992 D38 3.01171 0.00051 0.00400 0.00000 0.00400 3.01571 D39 0.92079 0.00053 0.00454 0.00000 0.00454 0.92533 D40 -0.99757 0.00043 0.00196 0.00000 0.00196 -0.99561 D41 -3.04975 0.00045 -0.00070 0.00000 -0.00070 -3.05045 D42 1.20021 0.00029 -0.00263 0.00000 -0.00264 1.19757 D43 -1.86227 0.00180 0.05147 0.00000 0.05147 -1.81080 Item Value Threshold Converged? Maximum Force 0.005155 0.000450 NO RMS Force 0.000978 0.000300 NO Maximum Displacement 0.123723 0.001800 NO RMS Displacement 0.025202 0.001200 NO Predicted change in Energy=-7.458791D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.408600 -2.253216 -0.440274 2 6 0 -2.475341 -1.171484 -0.329975 3 1 0 -2.540996 -0.724500 -1.319343 4 1 0 -3.382671 -0.932562 0.219932 5 6 0 -1.263830 -0.642739 0.413194 6 1 0 -1.219624 -1.095675 1.407513 7 6 0 0.034642 -0.937000 -0.327215 8 1 0 0.034789 -0.438505 -1.296302 9 1 0 0.068113 -2.008799 -0.527589 10 6 0 1.307696 -0.586460 0.417146 11 1 0 1.252043 -0.915858 1.454523 12 6 0 2.557435 -1.116497 -0.249725 13 1 0 2.622959 -0.747994 -1.271496 14 1 0 2.526824 -2.204239 -0.272192 15 1 0 3.446045 -0.806306 0.295516 16 8 0 -1.409499 0.731686 0.750703 17 8 0 -1.533523 1.491731 -0.446781 18 1 0 -0.654490 1.886713 -0.515452 19 8 0 1.449560 0.863995 0.591556 20 8 0 1.428610 1.503453 -0.537491 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089387 0.000000 3 H 1.768407 1.087638 0.000000 4 H 1.768845 1.087534 1.766657 0.000000 5 C 2.152334 1.516453 2.153955 2.147286 0.000000 6 H 2.483521 2.145095 3.052792 2.472999 1.093516 7 C 2.777524 2.520914 2.768282 3.460841 1.523425 8 H 3.161662 2.787795 2.591716 3.771219 2.156501 9 H 2.490276 2.685015 3.013926 3.691205 2.127267 10 C 4.162223 3.900232 4.224556 4.707252 2.572144 11 H 4.333485 4.140431 4.702988 4.796360 2.736526 12 C 5.098033 5.033716 5.224150 5.961483 3.907169 13 H 5.317256 5.201776 5.164230 6.190802 4.237498 14 H 4.938529 5.107991 5.382281 6.064774 4.156572 15 H 6.075509 5.965518 6.201542 6.830302 4.714183 16 O 3.365452 2.434325 2.772337 2.635308 1.422735 17 O 3.845832 2.827256 2.586125 3.121066 2.316949 18 H 4.496839 3.564052 3.320177 3.991500 2.762572 19 O 5.066268 4.516330 4.700998 5.168770 3.108785 20 O 5.370865 4.737002 4.618748 5.445759 3.571998 6 7 8 9 10 6 H 0.000000 7 C 2.146543 0.000000 8 H 3.052219 1.089783 0.000000 9 H 2.497335 1.090882 1.748672 0.000000 10 C 2.761788 1.515789 2.139646 2.110009 0.000000 11 H 2.478646 2.158032 3.045753 2.554404 1.089840 12 C 4.124688 2.530357 2.814025 2.658972 1.512450 13 H 4.697172 2.761662 2.606727 2.944531 2.146514 14 H 4.252787 2.796407 3.221313 2.479654 2.139783 15 H 4.805075 3.470237 3.782305 3.678847 2.153059 16 O 1.951077 2.456005 2.765058 3.365654 3.038407 17 O 3.198689 2.893470 2.628136 3.850387 3.624606 18 H 3.593301 2.912678 2.547837 3.961984 3.291883 19 O 3.410372 2.467734 2.694827 3.378435 1.467774 20 O 4.189469 2.818363 2.507934 3.766558 2.300801 11 12 13 14 15 11 H 0.000000 12 C 2.156100 0.000000 13 H 3.055940 1.088165 0.000000 14 H 2.503306 1.088405 1.768756 0.000000 15 H 2.483736 1.087720 1.770987 1.766770 0.000000 16 O 3.208359 4.489232 4.747574 5.016035 5.113602 17 O 4.143768 4.855679 4.793002 5.493368 5.534264 18 H 3.920468 4.405263 4.272583 5.188047 4.972365 19 O 1.987863 2.420225 2.728797 3.364612 2.619828 20 O 3.138847 2.867262 2.652216 3.876008 3.177881 16 17 18 19 20 16 O 0.000000 17 O 1.423734 0.000000 18 H 1.872772 0.966139 0.000000 19 O 2.866540 3.220401 2.588136 0.000000 20 O 3.210908 2.963545 2.118179 1.297726 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.409309 -2.253577 -0.433847 2 6 0 -2.476900 -1.171434 -0.328201 3 1 0 -2.542356 -0.728725 -1.319503 4 1 0 -3.384697 -0.930834 0.220202 5 6 0 -1.266171 -0.638632 0.413343 6 1 0 -1.222162 -1.087289 1.409609 7 6 0 0.032909 -0.935097 -0.325118 8 1 0 0.033205 -0.440742 -1.296324 9 1 0 0.067272 -2.007716 -0.520897 10 6 0 1.305310 -0.580448 0.418412 11 1 0 1.249348 -0.905456 1.457156 12 6 0 2.555791 -1.112408 -0.245531 13 1 0 2.621588 -0.748222 -1.268831 14 1 0 2.525989 -2.200259 -0.263371 15 1 0 3.443884 -0.799241 0.298850 16 8 0 -1.413026 0.737113 0.744906 17 8 0 -1.536971 1.491949 -0.455876 18 1 0 -0.658191 1.887280 -0.525768 19 8 0 1.446020 0.870841 0.586704 20 8 0 1.425201 1.505460 -0.545072 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4633874 1.2029540 0.9268726 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 514.0099827253 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 513.9974724512 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.25D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Lowest energy guess from the checkpoint file: "24-hp-rs-r005.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000016 -0.000501 -0.001876 Ang= 0.22 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.000062 0.000801 0.002988 Ang= -0.35 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.866558092 A.U. after 13 cycles NFock= 13 Conv=0.33D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7548, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000098574 -0.000567764 -0.000105443 2 6 -0.000406891 -0.000292301 -0.000073839 3 1 -0.000195612 0.000136475 -0.000639937 4 1 -0.000670310 0.000081316 0.000167926 5 6 -0.000015936 0.000501565 0.000632510 6 1 -0.000002021 -0.000214907 0.000504320 7 6 -0.000037080 -0.000580198 -0.000034168 8 1 -0.000013451 0.000229084 -0.000544956 9 1 -0.000002558 -0.000490044 -0.000340971 10 6 0.000240082 0.001022506 0.000938757 11 1 -0.000055648 -0.000366520 0.000544840 12 6 0.000412045 -0.000428416 -0.000015494 13 1 0.000171017 0.000126613 -0.000616114 14 1 0.000143502 -0.000580147 -0.000065964 15 1 0.000658889 0.000106934 0.000173966 16 8 -0.000369852 0.000403008 -0.000454510 17 8 -0.000380595 -0.000230197 0.000922114 18 1 0.001078862 0.000405781 -0.000443774 19 8 -0.000267129 -0.000353832 -0.000359840 20 8 -0.000188740 0.001091042 -0.000189425 ------------------------------------------------------------------- Cartesian Forces: Max 0.001091042 RMS 0.000451842 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002038672 RMS 0.000509070 Search for a local minimum. Step number 6 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 ITU= 0 -1 0 -1 1 0 Eigenvalues --- 0.00342 0.00390 0.00410 0.00440 0.00659 Eigenvalues --- 0.01085 0.02223 0.03628 0.03894 0.04475 Eigenvalues --- 0.04618 0.04784 0.05209 0.05645 0.05663 Eigenvalues --- 0.05698 0.05779 0.07556 0.07829 0.08805 Eigenvalues --- 0.12577 0.15889 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16006 0.16676 0.17539 0.19828 Eigenvalues --- 0.20485 0.20704 0.22611 0.25289 0.27667 Eigenvalues --- 0.29096 0.29663 0.30031 0.31275 0.33708 Eigenvalues --- 0.33925 0.34065 0.34153 0.34179 0.34230 Eigenvalues --- 0.34269 0.34287 0.34328 0.34503 0.34856 Eigenvalues --- 0.37566 0.42849 0.51276 0.58228 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-5.36084921D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.99954 0.00046 Iteration 1 RMS(Cart)= 0.02102900 RMS(Int)= 0.00066637 Iteration 2 RMS(Cart)= 0.00064073 RMS(Int)= 0.00000259 Iteration 3 RMS(Cart)= 0.00000066 RMS(Int)= 0.00000256 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05864 0.00057 0.00000 0.00130 0.00130 2.05994 R2 2.05534 0.00065 0.00000 0.00158 0.00158 2.05692 R3 2.05514 0.00066 0.00000 0.00163 0.00163 2.05677 R4 2.86568 0.00164 0.00000 0.00591 0.00591 2.87159 R5 2.06645 0.00055 0.00000 0.00137 0.00137 2.06781 R6 2.87886 0.00119 0.00000 0.00500 0.00501 2.88386 R7 2.68858 0.00053 0.00000 0.00087 0.00087 2.68945 R8 2.05939 0.00059 0.00000 0.00135 0.00135 2.06074 R9 2.06147 0.00054 0.00000 0.00118 0.00118 2.06264 R10 2.86443 0.00128 0.00000 0.00530 0.00530 2.86972 R11 2.05950 0.00063 0.00000 0.00167 0.00167 2.06117 R12 2.85812 0.00165 0.00000 0.00588 0.00588 2.86400 R13 2.77369 0.00062 0.00000 0.00098 0.00098 2.77467 R14 2.05633 0.00063 0.00000 0.00155 0.00155 2.05788 R15 2.05679 0.00058 0.00000 0.00127 0.00127 2.05805 R16 2.05549 0.00066 0.00000 0.00163 0.00163 2.05712 R17 2.69047 -0.00037 0.00000 -0.00387 -0.00387 2.68659 R18 1.82574 0.00118 0.00000 0.00149 0.00149 1.82723 R19 2.45235 0.00071 0.00000 -0.00125 -0.00125 2.45109 A1 1.89619 -0.00018 0.00000 -0.00154 -0.00154 1.89464 A2 1.89701 -0.00018 0.00000 -0.00132 -0.00132 1.89568 A3 1.92506 0.00010 0.00000 0.00072 0.00072 1.92578 A4 1.89580 -0.00022 0.00000 -0.00134 -0.00135 1.89445 A5 1.92914 0.00022 0.00000 0.00124 0.00124 1.93038 A6 1.91998 0.00023 0.00000 0.00212 0.00212 1.92210 A7 1.91080 -0.00025 0.00000 -0.00164 -0.00164 1.90916 A8 1.95564 0.00025 0.00000 0.00155 0.00155 1.95719 A9 1.95120 0.00059 0.00000 0.00289 0.00289 1.95408 A10 1.90442 0.00023 0.00000 -0.00101 -0.00101 1.90340 A11 1.76050 -0.00001 0.00000 -0.00026 -0.00026 1.76024 A12 1.97052 -0.00083 0.00000 -0.00189 -0.00189 1.96863 A13 1.92191 -0.00006 0.00000 -0.00292 -0.00292 1.91900 A14 1.88095 0.00021 0.00000 0.00334 0.00333 1.88428 A15 2.01807 -0.00022 0.00000 0.00072 0.00071 2.01878 A16 1.86093 -0.00011 0.00000 -0.00195 -0.00194 1.85899 A17 1.90793 -0.00008 0.00000 -0.00249 -0.00249 1.90544 A18 1.86674 0.00028 0.00000 0.00338 0.00337 1.87011 A19 1.93333 0.00006 0.00000 -0.00289 -0.00289 1.93044 A20 1.97840 0.00021 0.00000 0.00124 0.00124 1.97964 A21 1.94771 -0.00060 0.00000 0.00023 0.00023 1.94794 A22 1.93475 -0.00023 0.00000 -0.00264 -0.00264 1.93211 A23 1.76248 0.00005 0.00000 0.00027 0.00027 1.76274 A24 1.89530 0.00048 0.00000 0.00375 0.00375 1.89905 A25 1.92314 0.00014 0.00000 0.00054 0.00054 1.92367 A26 1.91357 0.00016 0.00000 0.00119 0.00119 1.91476 A27 1.93273 0.00023 0.00000 0.00220 0.00220 1.93493 A28 1.89732 -0.00016 0.00000 -0.00137 -0.00137 1.89595 A29 1.90172 -0.00020 0.00000 -0.00135 -0.00135 1.90037 A30 1.89476 -0.00019 0.00000 -0.00131 -0.00132 1.89344 A31 1.90192 0.00074 0.00001 0.00681 0.00681 1.90873 A32 1.77090 0.00049 0.00001 0.00892 0.00892 1.77982 A33 1.96275 0.00204 0.00000 0.01232 0.01233 1.97508 D1 -1.05335 -0.00002 0.00000 0.00528 0.00528 -1.04806 D2 1.06201 0.00025 0.00000 0.00390 0.00389 1.06590 D3 -2.98906 -0.00018 0.00000 0.00499 0.00499 -2.98406 D4 3.13258 -0.00001 0.00000 0.00594 0.00594 3.13852 D5 -1.03526 0.00027 0.00000 0.00455 0.00455 -1.03071 D6 1.19686 -0.00017 0.00000 0.00564 0.00565 1.20251 D7 1.03907 -0.00003 0.00000 0.00545 0.00545 1.04453 D8 -3.12876 0.00025 0.00000 0.00407 0.00406 -3.12470 D9 -0.89664 -0.00019 0.00000 0.00516 0.00516 -0.89148 D10 1.08635 0.00008 0.00001 -0.00686 -0.00685 1.07951 D11 -0.93707 0.00013 0.00001 -0.00486 -0.00484 -0.94192 D12 -3.02387 -0.00024 0.00001 -0.01210 -0.01209 -3.03596 D13 -3.07781 0.00008 0.00001 -0.00861 -0.00860 -3.08641 D14 1.18195 0.00013 0.00001 -0.00661 -0.00660 1.17536 D15 -0.90485 -0.00025 0.00001 -0.01385 -0.01384 -0.91869 D16 -1.13545 -0.00024 0.00001 -0.01053 -0.01053 -1.14598 D17 3.12431 -0.00020 0.00001 -0.00854 -0.00852 3.11579 D18 1.03751 -0.00057 0.00001 -0.01578 -0.01577 1.02174 D19 -1.07677 -0.00047 0.00000 -0.01068 -0.01068 -1.08745 D20 -3.10596 -0.00041 0.00001 -0.00984 -0.00983 -3.11579 D21 1.14737 -0.00032 0.00001 -0.00771 -0.00770 1.13967 D22 0.77690 0.00025 0.00000 0.01753 0.01753 0.79443 D23 2.96455 0.00016 0.00000 0.01266 0.01266 2.97721 D24 -1.17213 0.00050 0.00000 0.01874 0.01874 -1.15338 D25 2.95709 -0.00006 0.00000 0.01209 0.01209 2.96918 D26 -1.13845 -0.00015 0.00000 0.00722 0.00722 -1.13123 D27 1.00806 0.00018 0.00000 0.01330 0.01330 1.02137 D28 -1.31766 -0.00009 0.00000 0.01035 0.01035 -1.30731 D29 0.86999 -0.00018 0.00000 0.00548 0.00548 0.87546 D30 3.01650 0.00016 0.00000 0.01156 0.01156 3.02806 D31 0.99523 -0.00012 0.00000 -0.00118 -0.00117 0.99405 D32 -1.09233 -0.00012 0.00000 -0.00057 -0.00057 -1.09290 D33 3.10048 -0.00013 0.00000 -0.00108 -0.00108 3.09940 D34 -3.10107 -0.00006 0.00000 -0.00618 -0.00618 -3.10725 D35 1.09456 -0.00005 0.00000 -0.00557 -0.00557 1.08898 D36 -0.99582 -0.00006 0.00000 -0.00609 -0.00609 -1.00191 D37 -1.17992 0.00014 0.00000 -0.00520 -0.00520 -1.18513 D38 3.01571 0.00015 0.00000 -0.00459 -0.00460 3.01111 D39 0.92533 0.00014 0.00000 -0.00511 -0.00511 0.92022 D40 -0.99561 0.00008 0.00000 0.00844 0.00844 -0.98718 D41 -3.05045 0.00024 0.00000 0.01154 0.01154 -3.03891 D42 1.19757 0.00029 0.00000 0.01293 0.01293 1.21050 D43 -1.81080 0.00045 -0.00002 0.08317 0.08315 -1.72765 Item Value Threshold Converged? Maximum Force 0.002039 0.000450 NO RMS Force 0.000509 0.000300 NO Maximum Displacement 0.105439 0.001800 NO RMS Displacement 0.020885 0.001200 NO Predicted change in Energy=-8.963594D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.426878 -2.250536 -0.437606 2 6 0 -2.484985 -1.167251 -0.330946 3 1 0 -2.545686 -0.724256 -1.323343 4 1 0 -3.393770 -0.920118 0.214620 5 6 0 -1.268748 -0.643955 0.414744 6 1 0 -1.228851 -1.098907 1.409122 7 6 0 0.032276 -0.945467 -0.323720 8 1 0 0.031366 -0.451518 -1.295931 9 1 0 0.066485 -2.018462 -0.520933 10 6 0 1.307924 -0.585508 0.417412 11 1 0 1.257302 -0.920966 1.454032 12 6 0 2.562473 -1.107382 -0.253920 13 1 0 2.622589 -0.739565 -1.277143 14 1 0 2.541347 -2.196022 -0.276225 15 1 0 3.452248 -0.790433 0.287237 16 8 0 -1.403880 0.731463 0.754534 17 8 0 -1.508441 1.502804 -0.435124 18 1 0 -0.605135 1.830917 -0.541557 19 8 0 1.436792 0.865846 0.598646 20 8 0 1.395716 1.525058 -0.517652 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090073 0.000000 3 H 1.768665 1.088476 0.000000 4 H 1.769263 1.088396 1.767184 0.000000 5 C 2.156123 1.519581 2.158231 2.152216 0.000000 6 H 2.484335 2.147180 3.056269 2.479047 1.094240 7 C 2.786326 2.527023 2.773818 3.468176 1.526074 8 H 3.164830 2.788457 2.591589 3.772652 2.157252 9 H 2.505527 2.696416 3.023619 3.704155 2.132513 10 C 4.177574 3.909556 4.230814 4.717946 2.577336 11 H 4.349624 4.153494 4.713302 4.813378 2.745502 12 C 5.121930 5.048401 5.232947 5.977577 3.916648 13 H 5.337132 5.212055 5.168504 6.201172 4.244305 14 H 4.971145 5.130827 5.398190 6.090524 4.171712 15 H 6.100936 5.981210 6.210761 6.847631 4.724989 16 O 3.370465 2.439706 2.782159 2.641758 1.423197 17 O 3.864078 2.844940 2.612395 3.138023 2.321271 18 H 4.470773 3.545025 3.302398 3.989547 2.734938 19 O 5.070859 4.514196 4.699213 5.164444 3.103751 20 O 5.373430 4.726863 4.609035 5.427181 3.559965 6 7 8 9 10 6 H 0.000000 7 C 2.148657 0.000000 8 H 3.053616 1.090495 0.000000 9 H 2.499718 1.091504 1.748476 0.000000 10 C 2.771696 1.518593 2.140817 2.115424 0.000000 11 H 2.492917 2.159095 3.047227 2.554022 1.090723 12 C 4.140039 2.536333 2.814684 2.670453 1.515563 13 H 4.709431 2.767875 2.607252 2.956535 2.150254 14 H 4.272991 2.803852 3.222282 2.493261 2.143880 15 H 4.823533 3.477572 3.784669 3.691149 2.158023 16 O 1.951762 2.457085 2.768353 3.369106 3.033471 17 O 3.201299 2.894866 2.632749 3.858377 3.608292 18 H 3.574639 2.856931 2.486709 3.907585 3.227774 19 O 3.409220 2.470684 2.701869 3.383849 1.468292 20 O 4.181627 2.828440 2.524683 3.784627 2.310095 11 12 13 14 15 11 H 0.000000 12 C 2.157620 0.000000 13 H 3.058796 1.088985 0.000000 14 H 2.503664 1.089074 1.769098 0.000000 15 H 2.489224 1.088580 1.771498 1.767176 0.000000 16 O 3.209627 4.486679 4.743847 5.019707 5.110432 17 O 4.134357 4.839240 4.775209 5.487016 5.512638 18 H 3.876069 4.330136 4.191261 5.117323 4.901095 19 O 1.989120 2.426449 2.738985 3.370531 2.627222 20 O 3.144794 2.891472 2.685248 3.900923 3.199792 16 17 18 19 20 16 O 0.000000 17 O 1.421685 0.000000 18 H 1.877937 0.966926 0.000000 19 O 2.848119 3.185717 2.529999 0.000000 20 O 3.175845 2.905415 2.024235 1.297062 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.431751 -2.249717 -0.424277 2 6 0 -2.487658 -1.165414 -0.327210 3 1 0 -2.547223 -0.731085 -1.323498 4 1 0 -3.396058 -0.911605 0.215927 5 6 0 -1.270520 -0.638043 0.414125 6 1 0 -1.231784 -1.084269 1.412495 7 6 0 0.030051 -0.948738 -0.321325 8 1 0 0.030377 -0.463401 -1.297864 9 1 0 0.062103 -2.023503 -0.509038 10 6 0 1.306266 -0.584859 0.416910 11 1 0 1.254719 -0.911037 1.456443 12 6 0 2.559894 -1.115218 -0.249474 13 1 0 2.620999 -0.756584 -1.275892 14 1 0 2.536539 -2.203968 -0.262161 15 1 0 3.450194 -0.795325 0.289080 16 8 0 -1.402905 0.740598 0.741711 17 8 0 -1.505611 1.501607 -0.454744 18 1 0 -0.601609 1.826913 -0.563850 19 8 0 1.438073 0.867772 0.585342 20 8 0 1.398605 1.517174 -0.536750 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4528188 1.2100354 0.9287641 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 514.1907686341 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 514.1782480353 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.29D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-r005.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000123 -0.000080 0.000952 Ang= 0.11 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5024 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.866570862 A.U. after 16 cycles NFock= 16 Conv=0.56D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7548, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000085530 -0.000154403 0.000029810 2 6 0.000413428 0.000222627 -0.000137024 3 1 -0.000034919 0.000124608 -0.000130628 4 1 0.000061323 0.000107875 0.000127123 5 6 -0.000241591 -0.000179667 0.000396792 6 1 -0.000015383 0.000038759 0.000068799 7 6 0.000065829 0.000273066 -0.000404050 8 1 0.000008182 -0.000053631 -0.000364626 9 1 0.000055475 -0.000028154 0.000039911 10 6 -0.000379849 -0.000194748 -0.000005177 11 1 0.000053529 0.000280899 0.000057693 12 6 -0.000295853 0.000460968 -0.000154204 13 1 0.000058050 0.000073984 -0.000176338 14 1 -0.000140246 -0.000103707 0.000059758 15 1 -0.000035757 0.000100020 0.000102916 16 8 0.000257801 0.000255953 -0.000190339 17 8 -0.001903553 -0.001106566 -0.000148410 18 1 0.001295572 0.000858989 0.000270900 19 8 0.000744048 -0.000394712 0.001469451 20 8 -0.000051616 -0.000582160 -0.000912357 ------------------------------------------------------------------- Cartesian Forces: Max 0.001903553 RMS 0.000469616 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002358364 RMS 0.000416843 Search for a local minimum. Step number 7 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 DE= -1.28D-05 DEPred=-8.96D-05 R= 1.42D-01 Trust test= 1.42D-01 RLast= 1.05D-01 DXMaxT set to 1.26D-01 ITU= 0 0 -1 0 -1 1 0 Eigenvalues --- 0.00341 0.00390 0.00422 0.00441 0.00690 Eigenvalues --- 0.01601 0.02139 0.03777 0.03906 0.04482 Eigenvalues --- 0.04599 0.04749 0.05216 0.05639 0.05647 Eigenvalues --- 0.05680 0.05771 0.07574 0.07858 0.08818 Eigenvalues --- 0.12572 0.15859 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16054 0.16705 0.17546 0.19728 Eigenvalues --- 0.20345 0.21319 0.23988 0.25839 0.27567 Eigenvalues --- 0.29153 0.29734 0.30411 0.31930 0.33700 Eigenvalues --- 0.33923 0.34070 0.34156 0.34178 0.34220 Eigenvalues --- 0.34266 0.34287 0.34315 0.34477 0.35191 Eigenvalues --- 0.37814 0.43127 0.51923 0.57961 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-3.43558012D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.51333 0.41856 0.06811 Iteration 1 RMS(Cart)= 0.01214239 RMS(Int)= 0.00028112 Iteration 2 RMS(Cart)= 0.00027818 RMS(Int)= 0.00000072 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000072 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05994 0.00016 -0.00061 0.00102 0.00041 2.06035 R2 2.05692 0.00017 -0.00075 0.00121 0.00046 2.05738 R3 2.05677 0.00004 -0.00076 0.00098 0.00022 2.05699 R4 2.87159 -0.00047 -0.00264 0.00180 -0.00084 2.87075 R5 2.06781 0.00005 -0.00063 0.00082 0.00019 2.06801 R6 2.88386 0.00024 -0.00220 0.00229 0.00009 2.88395 R7 2.68945 0.00002 -0.00032 0.00018 -0.00014 2.68931 R8 2.06074 0.00030 -0.00064 0.00129 0.00065 2.06139 R9 2.06264 0.00002 -0.00056 0.00082 0.00026 2.06290 R10 2.86972 0.00009 -0.00234 0.00219 -0.00015 2.86957 R11 2.06117 -0.00003 -0.00077 0.00084 0.00007 2.06124 R12 2.86400 -0.00045 -0.00263 0.00182 -0.00081 2.86319 R13 2.77467 -0.00083 -0.00046 -0.00052 -0.00097 2.77369 R14 2.05788 0.00019 -0.00073 0.00120 0.00047 2.05835 R15 2.05805 0.00010 -0.00060 0.00096 0.00036 2.05841 R16 2.05712 0.00005 -0.00075 0.00099 0.00023 2.05735 R17 2.68659 -0.00019 0.00168 -0.00118 0.00050 2.68709 R18 1.82723 0.00147 -0.00071 0.00240 0.00169 1.82892 R19 2.45109 0.00049 0.00044 0.00087 0.00130 2.45240 A1 1.89464 0.00007 0.00068 -0.00017 0.00051 1.89516 A2 1.89568 0.00014 0.00058 -0.00014 0.00044 1.89612 A3 1.92578 -0.00008 -0.00031 0.00006 -0.00025 1.92553 A4 1.89445 0.00007 0.00060 -0.00050 0.00010 1.89456 A5 1.93038 0.00005 -0.00057 0.00087 0.00030 1.93068 A6 1.92210 -0.00024 -0.00092 -0.00015 -0.00107 1.92103 A7 1.90916 0.00035 0.00056 0.00067 0.00123 1.91038 A8 1.95719 -0.00055 -0.00069 -0.00081 -0.00149 1.95569 A9 1.95408 -0.00061 -0.00125 -0.00056 -0.00181 1.95227 A10 1.90340 -0.00012 0.00018 0.00109 0.00126 1.90467 A11 1.76024 -0.00010 0.00018 -0.00031 -0.00013 1.76011 A12 1.96863 0.00108 0.00116 0.00009 0.00125 1.96988 A13 1.91900 0.00003 0.00142 0.00004 0.00146 1.92045 A14 1.88428 -0.00021 -0.00162 0.00016 -0.00146 1.88282 A15 2.01878 0.00038 -0.00019 0.00048 0.00029 2.01907 A16 1.85899 0.00001 0.00078 -0.00102 -0.00024 1.85875 A17 1.90544 0.00006 0.00123 0.00018 0.00140 1.90685 A18 1.87011 -0.00032 -0.00168 0.00003 -0.00165 1.86847 A19 1.93044 0.00007 0.00118 0.00114 0.00232 1.93276 A20 1.97964 -0.00040 -0.00056 -0.00074 -0.00130 1.97834 A21 1.94794 0.00075 0.00005 0.00019 0.00023 1.94817 A22 1.93211 0.00030 0.00108 0.00059 0.00167 1.93378 A23 1.76274 -0.00009 -0.00010 0.00005 -0.00004 1.76270 A24 1.89905 -0.00059 -0.00162 -0.00115 -0.00278 1.89628 A25 1.92367 0.00012 -0.00027 0.00087 0.00060 1.92428 A26 1.91476 -0.00019 -0.00052 -0.00013 -0.00065 1.91411 A27 1.93493 -0.00018 -0.00094 0.00004 -0.00090 1.93403 A28 1.89595 0.00006 0.00060 -0.00018 0.00042 1.89637 A29 1.90037 0.00003 0.00061 -0.00048 0.00013 1.90049 A30 1.89344 0.00016 0.00058 -0.00015 0.00043 1.89387 A31 1.90873 0.00000 -0.00248 -0.00034 -0.00282 1.90591 A32 1.77982 -0.00030 -0.00337 -0.00108 -0.00445 1.77538 A33 1.97508 -0.00236 -0.00527 -0.00108 -0.00634 1.96874 D1 -1.04806 0.00003 -0.00224 0.00097 -0.00126 -1.04932 D2 1.06590 -0.00024 -0.00208 0.00228 0.00020 1.06610 D3 -2.98406 0.00027 -0.00210 0.00126 -0.00084 -2.98490 D4 3.13852 -0.00003 -0.00251 0.00058 -0.00193 3.13658 D5 -1.03071 -0.00030 -0.00236 0.00188 -0.00048 -1.03118 D6 1.20251 0.00021 -0.00238 0.00087 -0.00151 1.20100 D7 1.04453 0.00001 -0.00230 0.00074 -0.00156 1.04296 D8 -3.12470 -0.00027 -0.00215 0.00204 -0.00011 -3.12480 D9 -0.89148 0.00025 -0.00217 0.00103 -0.00114 -0.89262 D10 1.07951 -0.00019 0.00495 -0.00318 0.00177 1.08128 D11 -0.94192 -0.00011 0.00417 -0.00208 0.00209 -0.93982 D12 -3.03596 0.00021 0.00764 -0.00254 0.00510 -3.03086 D13 -3.08641 -0.00019 0.00532 -0.00211 0.00321 -3.08320 D14 1.17536 -0.00010 0.00455 -0.00101 0.00353 1.17889 D15 -0.91869 0.00021 0.00802 -0.00148 0.00654 -0.91215 D16 -1.14598 0.00020 0.00626 -0.00180 0.00446 -1.14151 D17 3.11579 0.00028 0.00549 -0.00070 0.00478 3.12057 D18 1.02174 0.00060 0.00896 -0.00117 0.00779 1.02953 D19 -1.08745 0.00050 0.00592 -0.00069 0.00523 -1.08222 D20 -3.11579 0.00040 0.00569 -0.00106 0.00463 -3.11117 D21 1.13967 0.00014 0.00490 -0.00219 0.00270 1.14237 D22 0.79443 -0.00023 -0.00836 -0.00174 -0.01010 0.78434 D23 2.97721 -0.00007 -0.00641 -0.00061 -0.00702 2.97018 D24 -1.15338 -0.00058 -0.00895 -0.00256 -0.01151 -1.16489 D25 2.96918 0.00015 -0.00558 -0.00118 -0.00676 2.96242 D26 -1.13123 0.00030 -0.00363 -0.00006 -0.00369 -1.13491 D27 1.02137 -0.00020 -0.00617 -0.00201 -0.00817 1.01319 D28 -1.30731 0.00003 -0.00494 -0.00227 -0.00720 -1.31452 D29 0.87546 0.00018 -0.00299 -0.00115 -0.00413 0.87133 D30 3.02806 -0.00032 -0.00552 -0.00309 -0.00862 3.01944 D31 0.99405 0.00008 0.00064 -0.00176 -0.00112 0.99293 D32 -1.09290 0.00005 0.00039 -0.00200 -0.00160 -1.09450 D33 3.09940 0.00009 0.00061 -0.00176 -0.00115 3.09825 D34 -3.10725 0.00011 0.00264 -0.00033 0.00230 -3.10495 D35 1.08898 0.00008 0.00239 -0.00057 0.00182 1.09080 D36 -1.00191 0.00012 0.00261 -0.00034 0.00227 -0.99963 D37 -1.18513 -0.00015 0.00221 -0.00059 0.00162 -1.18350 D38 3.01111 -0.00019 0.00196 -0.00083 0.00114 3.01225 D39 0.92022 -0.00015 0.00218 -0.00059 0.00159 0.92181 D40 -0.98718 0.00021 -0.00424 0.00753 0.00329 -0.98388 D41 -3.03891 -0.00015 -0.00557 0.00610 0.00054 -3.03837 D42 1.21050 -0.00021 -0.00611 0.00587 -0.00025 1.21025 D43 -1.72765 -0.00097 -0.04397 -0.00965 -0.05362 -1.78126 Item Value Threshold Converged? Maximum Force 0.002358 0.000450 NO RMS Force 0.000417 0.000300 NO Maximum Displacement 0.071894 0.001800 NO RMS Displacement 0.012232 0.001200 NO Predicted change in Energy=-5.175010D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.419492 -2.253252 -0.439044 2 6 0 -2.481199 -1.169990 -0.331970 3 1 0 -2.543231 -0.726218 -1.324203 4 1 0 -3.390536 -0.925607 0.214146 5 6 0 -1.267407 -0.643564 0.414599 6 1 0 -1.226400 -1.097291 1.409604 7 6 0 0.033864 -0.941555 -0.324957 8 1 0 0.033302 -0.446027 -1.296750 9 1 0 0.068090 -2.014348 -0.524010 10 6 0 1.309483 -0.585507 0.417949 11 1 0 1.256952 -0.916077 1.456084 12 6 0 2.561818 -1.113246 -0.251967 13 1 0 2.624135 -0.747772 -1.276160 14 1 0 2.536137 -2.202032 -0.271524 15 1 0 3.452223 -0.798174 0.289499 16 8 0 -1.408772 0.731513 0.752919 17 8 0 -1.521534 1.497368 -0.439846 18 1 0 -0.631476 1.868961 -0.519794 19 8 0 1.446552 0.865363 0.592741 20 8 0 1.407636 1.513200 -0.531071 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090289 0.000000 3 H 1.769364 1.088719 0.000000 4 H 1.769809 1.088512 1.767540 0.000000 5 C 2.155714 1.519138 2.158237 2.151141 0.000000 6 H 2.485401 2.147763 3.057031 2.478323 1.094342 7 C 2.784335 2.525425 2.772414 3.466612 1.526122 8 H 3.165110 2.788842 2.591868 3.772992 2.158606 9 H 2.500472 2.692340 3.019699 3.700314 2.131569 10 C 4.173855 3.908103 4.230637 4.716713 2.577546 11 H 4.346929 4.151551 4.712476 4.810577 2.744329 12 C 5.113518 5.043971 5.230775 5.973524 3.915083 13 H 5.329672 5.209049 5.167634 6.199105 4.244246 14 H 4.958724 5.122736 5.393156 6.081989 4.167317 15 H 6.093034 5.977455 6.209241 6.844360 4.723819 16 O 3.369147 2.437785 2.779642 2.638884 1.423124 17 O 3.856615 2.836793 2.601977 3.129167 2.319105 18 H 4.494015 3.562580 3.322173 3.995084 2.755047 19 O 5.073130 4.519401 4.703846 5.171879 3.110333 20 O 5.370432 4.728867 4.610140 5.433745 3.563956 6 7 8 9 10 6 H 0.000000 7 C 2.149702 0.000000 8 H 3.055380 1.090839 0.000000 9 H 2.501112 1.091640 1.748705 0.000000 10 C 2.770560 1.518514 2.142028 2.114221 0.000000 11 H 2.490388 2.160718 3.048993 2.557413 1.090761 12 C 4.136625 2.534829 2.816052 2.665459 1.515137 13 H 4.707665 2.766196 2.608427 2.950137 2.150498 14 H 4.266535 2.802326 3.224721 2.488017 2.143176 15 H 4.820126 3.476103 3.785395 3.686900 2.157096 16 O 1.951671 2.458083 2.768993 3.369187 3.039022 17 O 3.199973 2.894962 2.632219 3.855663 3.617850 18 H 3.588198 2.894761 2.530763 3.945821 3.266665 19 O 3.415252 2.470387 2.699481 3.382311 1.467776 20 O 4.185574 2.820560 2.512693 3.773331 2.305395 11 12 13 14 15 11 H 0.000000 12 C 2.158469 0.000000 13 H 3.059848 1.089232 0.000000 14 H 2.504919 1.089265 1.769720 0.000000 15 H 2.488782 1.088704 1.771880 1.767705 0.000000 16 O 3.211710 4.492051 4.750767 5.021701 5.117028 17 O 4.139958 4.850192 4.788177 5.493504 5.526274 18 H 3.902139 4.377490 4.244806 5.164145 4.944205 19 O 1.988677 2.423272 2.735269 3.367947 2.623362 20 O 3.142114 2.882405 2.673391 3.891507 3.193137 16 17 18 19 20 16 O 0.000000 17 O 1.421949 0.000000 18 H 1.875575 0.967821 0.000000 19 O 2.862944 3.205495 2.561863 0.000000 20 O 3.192463 2.930632 2.069944 1.297753 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.420288 -2.254625 -0.429312 2 6 0 -2.482149 -1.170700 -0.329271 3 1 0 -2.543690 -0.733353 -1.324384 4 1 0 -3.391800 -0.922878 0.214768 5 6 0 -1.268804 -0.639349 0.414529 6 1 0 -1.228288 -1.086634 1.412467 7 6 0 0.032889 -0.941991 -0.322391 8 1 0 0.032803 -0.452751 -1.297365 9 1 0 0.067318 -2.016044 -0.514490 10 6 0 1.308079 -0.581032 0.418881 11 1 0 1.255022 -0.904893 1.459102 12 6 0 2.560819 -1.112972 -0.246942 13 1 0 2.623651 -0.754117 -1.273441 14 1 0 2.535246 -2.201864 -0.259477 15 1 0 3.450906 -0.794325 0.292953 16 8 0 -1.410473 0.737872 0.743883 17 8 0 -1.522664 1.495995 -0.453866 18 1 0 -0.632597 1.867147 -0.535737 19 8 0 1.444925 0.870950 0.584369 20 8 0 1.406552 1.511509 -0.543626 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4566448 1.2052168 0.9269928 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 513.8792494281 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 513.8667420022 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.29D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-r005.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000076 -0.000046 -0.000917 Ang= 0.11 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.866617472 A.U. after 16 cycles NFock= 16 Conv=0.96D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7548, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000006945 0.000002799 0.000009323 2 6 0.000064624 -0.000023236 -0.000044035 3 1 0.000019370 0.000002971 0.000033676 4 1 0.000019039 0.000016742 0.000014599 5 6 0.000029443 0.000020915 0.000050019 6 1 -0.000004402 -0.000011957 -0.000061904 7 6 -0.000000368 -0.000068076 -0.000085771 8 1 -0.000005971 0.000009168 0.000074746 9 1 0.000004221 -0.000006328 0.000034203 10 6 -0.000117500 0.000107260 -0.000012950 11 1 0.000002993 -0.000013334 -0.000054167 12 6 -0.000015871 -0.000046614 -0.000024678 13 1 -0.000028773 0.000012937 0.000027715 14 1 0.000000362 -0.000003535 0.000004934 15 1 -0.000023196 0.000014268 0.000008777 16 8 0.000049287 -0.000049699 0.000128360 17 8 -0.000029608 0.000091976 -0.000076324 18 1 0.000070234 -0.000043285 -0.000059447 19 8 -0.000030401 -0.000164966 0.000266397 20 8 -0.000010428 0.000151994 -0.000233474 ------------------------------------------------------------------- Cartesian Forces: Max 0.000266397 RMS 0.000069983 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000278828 RMS 0.000067078 Search for a local minimum. Step number 8 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 DE= -4.66D-05 DEPred=-5.18D-05 R= 9.01D-01 TightC=F SS= 1.41D+00 RLast= 6.21D-02 DXNew= 2.1213D-01 1.8621D-01 Trust test= 9.01D-01 RLast= 6.21D-02 DXMaxT set to 1.86D-01 ITU= 1 0 0 -1 0 -1 1 0 Eigenvalues --- 0.00342 0.00391 0.00430 0.00440 0.00689 Eigenvalues --- 0.01669 0.02278 0.03801 0.03947 0.04464 Eigenvalues --- 0.04631 0.04823 0.05307 0.05635 0.05652 Eigenvalues --- 0.05689 0.05772 0.07577 0.07866 0.08821 Eigenvalues --- 0.12582 0.15953 0.15993 0.16000 0.16000 Eigenvalues --- 0.16011 0.16031 0.16826 0.17557 0.19759 Eigenvalues --- 0.20473 0.21298 0.25151 0.25743 0.28160 Eigenvalues --- 0.29200 0.29737 0.30394 0.32342 0.33729 Eigenvalues --- 0.33903 0.34044 0.34141 0.34167 0.34231 Eigenvalues --- 0.34270 0.34284 0.34314 0.34525 0.35065 Eigenvalues --- 0.37657 0.42695 0.50808 0.58165 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 RFO step: Lambda=-9.30440368D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.82733 0.11865 0.07234 -0.01832 Iteration 1 RMS(Cart)= 0.00352885 RMS(Int)= 0.00000733 Iteration 2 RMS(Cart)= 0.00000758 RMS(Int)= 0.00000016 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06035 0.00000 -0.00015 0.00018 0.00004 2.06038 R2 2.05738 -0.00003 -0.00017 0.00012 -0.00005 2.05733 R3 2.05699 -0.00001 -0.00014 0.00014 0.00000 2.05700 R4 2.87075 -0.00009 -0.00024 -0.00006 -0.00030 2.87045 R5 2.06801 -0.00005 -0.00012 0.00001 -0.00010 2.06791 R6 2.88395 -0.00019 -0.00035 -0.00008 -0.00043 2.88352 R7 2.68931 -0.00001 -0.00005 0.00016 0.00011 2.68943 R8 2.06139 -0.00006 -0.00019 0.00008 -0.00011 2.06128 R9 2.06290 0.00000 -0.00011 0.00012 0.00001 2.06291 R10 2.86957 -0.00018 -0.00032 -0.00009 -0.00041 2.86916 R11 2.06124 -0.00005 -0.00011 0.00000 -0.00011 2.06113 R12 2.86319 -0.00006 -0.00024 0.00005 -0.00019 2.86300 R13 2.77369 -0.00001 0.00011 -0.00018 -0.00007 2.77362 R14 2.05835 -0.00002 -0.00017 0.00015 -0.00002 2.05833 R15 2.05841 0.00000 -0.00013 0.00017 0.00003 2.05844 R16 2.05735 -0.00001 -0.00014 0.00014 0.00000 2.05735 R17 2.68709 0.00014 0.00018 0.00024 0.00041 2.68751 R18 1.82892 0.00005 -0.00037 0.00067 0.00030 1.82921 R19 2.45240 0.00028 -0.00011 0.00059 0.00047 2.45287 A1 1.89516 0.00002 0.00001 0.00016 0.00018 1.89534 A2 1.89612 0.00002 0.00001 0.00012 0.00013 1.89625 A3 1.92553 0.00000 -0.00001 0.00001 0.00000 1.92553 A4 1.89456 0.00002 0.00007 0.00002 0.00009 1.89465 A5 1.93068 -0.00002 -0.00013 0.00001 -0.00012 1.93056 A6 1.92103 -0.00003 0.00004 -0.00031 -0.00027 1.92076 A7 1.91038 -0.00003 -0.00006 0.00013 0.00007 1.91046 A8 1.95569 0.00000 0.00016 -0.00049 -0.00033 1.95536 A9 1.95227 0.00013 0.00012 0.00013 0.00024 1.95252 A10 1.90467 0.00004 -0.00008 0.00012 0.00004 1.90471 A11 1.76011 0.00003 0.00002 0.00051 0.00053 1.76064 A12 1.96988 -0.00016 -0.00018 -0.00028 -0.00046 1.96942 A13 1.92045 0.00004 -0.00009 -0.00001 -0.00010 1.92035 A14 1.88282 0.00010 0.00007 0.00039 0.00046 1.88328 A15 2.01907 -0.00025 -0.00013 -0.00078 -0.00091 2.01816 A16 1.85875 -0.00002 0.00019 0.00023 0.00042 1.85917 A17 1.90685 0.00007 -0.00011 0.00019 0.00008 1.90693 A18 1.86847 0.00007 0.00011 0.00007 0.00018 1.86865 A19 1.93276 0.00001 -0.00018 0.00015 -0.00003 1.93273 A20 1.97834 -0.00003 0.00015 -0.00033 -0.00019 1.97815 A21 1.94817 -0.00001 -0.00009 0.00037 0.00028 1.94845 A22 1.93378 0.00001 -0.00009 0.00014 0.00005 1.93383 A23 1.76270 -0.00001 -0.00002 -0.00012 -0.00014 1.76256 A24 1.89628 0.00005 0.00022 -0.00018 0.00004 1.89632 A25 1.92428 -0.00005 -0.00013 -0.00009 -0.00022 1.92405 A26 1.91411 0.00002 0.00003 0.00004 0.00008 1.91419 A27 1.93403 -0.00003 0.00000 -0.00024 -0.00024 1.93379 A28 1.89637 0.00002 0.00002 0.00016 0.00018 1.89655 A29 1.90049 0.00003 0.00007 0.00001 0.00007 1.90057 A30 1.89387 0.00001 0.00001 0.00013 0.00015 1.89402 A31 1.90591 -0.00013 -0.00011 0.00005 -0.00006 1.90585 A32 1.77538 0.00002 0.00002 0.00040 0.00043 1.77580 A33 1.96874 0.00004 0.00023 -0.00043 -0.00020 1.96854 D1 -1.04932 0.00002 -0.00016 0.00059 0.00043 -1.04889 D2 1.06610 0.00005 -0.00019 0.00051 0.00031 1.06641 D3 -2.98490 -0.00006 -0.00021 -0.00016 -0.00038 -2.98528 D4 3.13658 0.00001 -0.00009 0.00037 0.00028 3.13686 D5 -1.03118 0.00005 -0.00012 0.00029 0.00016 -1.03102 D6 1.20100 -0.00007 -0.00014 -0.00038 -0.00053 1.20048 D7 1.04296 0.00002 -0.00012 0.00054 0.00042 1.04338 D8 -3.12480 0.00005 -0.00016 0.00046 0.00030 -3.12450 D9 -0.89262 -0.00006 -0.00018 -0.00021 -0.00039 -0.89301 D10 1.08128 0.00005 -0.00037 0.00096 0.00059 1.08187 D11 -0.93982 -0.00001 -0.00059 0.00048 -0.00011 -0.93993 D12 -3.03086 -0.00002 -0.00070 0.00061 -0.00009 -3.03095 D13 -3.08320 0.00004 -0.00040 0.00089 0.00049 -3.08270 D14 1.17889 -0.00002 -0.00061 0.00041 -0.00020 1.17868 D15 -0.91215 -0.00003 -0.00073 0.00054 -0.00019 -0.91234 D16 -1.14151 0.00001 -0.00051 0.00142 0.00092 -1.14060 D17 3.12057 -0.00005 -0.00073 0.00094 0.00022 3.12079 D18 1.02953 -0.00006 -0.00084 0.00107 0.00023 1.02977 D19 -1.08222 0.00000 -0.00052 0.00207 0.00155 -1.08068 D20 -3.11117 -0.00003 -0.00051 0.00159 0.00108 -3.11009 D21 1.14237 -0.00003 -0.00036 0.00128 0.00092 1.14329 D22 0.78434 0.00005 0.00075 0.00352 0.00427 0.78860 D23 2.97018 0.00004 0.00060 0.00357 0.00417 2.97435 D24 -1.16489 0.00007 0.00093 0.00336 0.00429 -1.16060 D25 2.96242 -0.00002 0.00043 0.00307 0.00350 2.96592 D26 -1.13491 -0.00003 0.00028 0.00312 0.00340 -1.13151 D27 1.01319 0.00000 0.00061 0.00292 0.00353 1.01672 D28 -1.31452 0.00003 0.00066 0.00346 0.00412 -1.31039 D29 0.87133 0.00002 0.00050 0.00352 0.00402 0.87536 D30 3.01944 0.00005 0.00084 0.00331 0.00415 3.02359 D31 0.99293 0.00001 0.00024 -0.00023 0.00000 0.99294 D32 -1.09450 0.00000 0.00028 -0.00040 -0.00013 -1.09463 D33 3.09825 -0.00001 0.00024 -0.00044 -0.00021 3.09804 D34 -3.10495 0.00000 0.00004 -0.00017 -0.00014 -3.10509 D35 1.09080 -0.00001 0.00007 -0.00034 -0.00027 1.09053 D36 -0.99963 -0.00002 0.00003 -0.00038 -0.00035 -0.99999 D37 -1.18350 0.00001 0.00009 -0.00034 -0.00025 -1.18376 D38 3.01225 0.00000 0.00013 -0.00051 -0.00038 3.01186 D39 0.92181 -0.00001 0.00008 -0.00055 -0.00047 0.92135 D40 -0.98388 0.00001 -0.00099 0.00129 0.00030 -0.98358 D41 -3.03837 0.00001 -0.00073 0.00102 0.00029 -3.03808 D42 1.21025 0.00000 -0.00070 0.00099 0.00028 1.21054 D43 -1.78126 0.00015 0.00571 0.00096 0.00667 -1.77460 Item Value Threshold Converged? Maximum Force 0.000279 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.015201 0.001800 NO RMS Displacement 0.003529 0.001200 NO Predicted change in Energy=-1.534546D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.420417 -2.252408 -0.437115 2 6 0 -2.481019 -1.168948 -0.331226 3 1 0 -2.542376 -0.726021 -1.323850 4 1 0 -3.390046 -0.922903 0.214665 5 6 0 -1.266954 -0.643026 0.414928 6 1 0 -1.226303 -1.095985 1.410238 7 6 0 0.033659 -0.942969 -0.324523 8 1 0 0.033570 -0.447771 -1.296419 9 1 0 0.067222 -2.015934 -0.522789 10 6 0 1.308863 -0.587094 0.418731 11 1 0 1.257189 -0.920495 1.455941 12 6 0 2.561453 -1.111420 -0.253158 13 1 0 2.622546 -0.743089 -1.276390 14 1 0 2.537319 -2.200205 -0.275450 15 1 0 3.451590 -0.796288 0.288712 16 8 0 -1.406442 0.732742 0.751458 17 8 0 -1.519869 1.497054 -0.442496 18 1 0 -0.627721 1.862799 -0.527838 19 8 0 1.444222 0.863409 0.597555 20 8 0 1.403655 1.514294 -0.524727 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090308 0.000000 3 H 1.769472 1.088693 0.000000 4 H 1.769909 1.088515 1.767579 0.000000 5 C 2.155588 1.518977 2.157993 2.150803 0.000000 6 H 2.485143 2.147634 3.056822 2.478131 1.094288 7 C 2.783846 2.524819 2.771583 3.465960 1.525892 8 H 3.164992 2.788342 2.591075 3.772303 2.158285 9 H 2.500321 2.692139 3.019200 3.700169 2.131716 10 C 4.172921 3.906941 4.229412 4.715310 2.576427 11 H 4.345393 4.150890 4.711873 4.810152 2.744448 12 C 5.114169 5.043404 5.229147 5.972833 3.914388 13 H 5.330470 5.207789 5.165168 6.197325 4.242497 14 H 4.960646 5.123506 5.392185 6.083203 4.168204 15 H 6.093241 5.976541 6.207489 6.843208 4.722720 16 O 3.369269 2.437898 2.779432 2.638938 1.423183 17 O 3.856097 2.836151 2.600840 3.128197 2.319285 18 H 4.489646 3.558772 3.316856 3.992730 2.752560 19 O 5.070926 4.516705 4.702238 5.167945 3.106956 20 O 5.368356 4.725243 4.607469 5.428278 3.559373 6 7 8 9 10 6 H 0.000000 7 C 2.149491 0.000000 8 H 3.055070 1.090781 0.000000 9 H 2.501221 1.091646 1.748935 0.000000 10 C 2.769317 1.518295 2.141850 2.114171 0.000000 11 H 2.490103 2.160459 3.048966 2.555657 1.090702 12 C 4.136933 2.534406 2.814075 2.666840 1.515037 13 H 4.707031 2.765563 2.605842 2.952580 2.150241 14 H 4.269156 2.802029 3.222136 2.489280 2.143156 15 H 4.819784 3.475605 3.783777 3.687821 2.156838 16 O 1.952097 2.457566 2.767859 3.369067 3.037359 17 O 3.200415 2.895009 2.631482 3.855695 3.617610 18 H 3.587317 2.889826 2.523243 3.940500 3.263177 19 O 3.410481 2.470408 2.701160 3.382590 1.467739 20 O 4.180230 2.820481 2.514426 3.774728 2.305413 11 12 13 14 15 11 H 0.000000 12 C 2.158374 0.000000 13 H 3.059625 1.089221 0.000000 14 H 2.504816 1.089280 1.769839 0.000000 15 H 2.488624 1.088703 1.771916 1.767810 0.000000 16 O 3.213163 4.489362 4.745839 5.020953 5.113956 17 O 4.142542 4.847388 4.782596 5.491666 5.523539 18 H 3.903202 4.369469 4.232637 5.156469 4.937436 19 O 1.988497 2.423193 2.735133 3.367897 2.622881 20 O 3.142084 2.882467 2.673289 3.891636 3.192884 16 17 18 19 20 16 O 0.000000 17 O 1.422169 0.000000 18 H 1.876175 0.967978 0.000000 19 O 2.857804 3.204535 2.560905 0.000000 20 O 3.183727 2.924731 2.061056 1.298004 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.420634 -2.254741 -0.425021 2 6 0 -2.481625 -1.170588 -0.326719 3 1 0 -2.543386 -0.734657 -1.322411 4 1 0 -3.390617 -0.921067 0.217650 5 6 0 -1.267586 -0.638983 0.415437 6 1 0 -1.226525 -1.084934 1.413890 7 6 0 0.032967 -0.943609 -0.322202 8 1 0 0.032459 -0.455239 -1.297547 9 1 0 0.066894 -2.017925 -0.512946 10 6 0 1.308210 -0.582043 0.418233 11 1 0 1.256909 -0.908181 1.457768 12 6 0 2.560843 -1.110591 -0.250261 13 1 0 2.621553 -0.749423 -1.276066 14 1 0 2.537121 -2.199515 -0.264911 15 1 0 3.450987 -0.791327 0.289172 16 8 0 -1.407520 0.739059 0.742344 17 8 0 -1.521522 1.494934 -0.456914 18 1 0 -0.629534 1.860412 -0.545032 19 8 0 1.443056 0.869730 0.586847 20 8 0 1.401975 1.512712 -0.539962 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4573163 1.2068160 0.9280362 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 514.0317142749 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 514.0192032205 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.29D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-r005.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000003 -0.000137 -0.000151 Ang= -0.02 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.866618517 A.U. after 14 cycles NFock= 14 Conv=0.51D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7548, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000000517 0.000018376 0.000011083 2 6 -0.000026350 -0.000020952 -0.000001769 3 1 0.000003261 -0.000005538 0.000024335 4 1 -0.000007169 -0.000001738 -0.000012589 5 6 -0.000029872 0.000015692 -0.000019805 6 1 -0.000008322 0.000019590 -0.000017172 7 6 0.000029116 -0.000010579 -0.000017248 8 1 -0.000009303 -0.000016746 0.000020925 9 1 0.000014127 0.000013842 0.000023641 10 6 -0.000033840 0.000095666 0.000003509 11 1 -0.000001406 -0.000034836 -0.000015815 12 6 0.000037398 -0.000026554 -0.000001060 13 1 -0.000007931 -0.000000908 0.000019302 14 1 0.000002392 0.000011967 -0.000000028 15 1 -0.000001985 -0.000007922 -0.000008284 16 8 -0.000018928 0.000020170 -0.000055768 17 8 -0.000036738 -0.000026347 0.000045930 18 1 0.000032244 -0.000020514 0.000039602 19 8 0.000023373 -0.000047904 -0.000042610 20 8 0.000040449 0.000025237 0.000003821 ------------------------------------------------------------------- Cartesian Forces: Max 0.000095666 RMS 0.000025928 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000110777 RMS 0.000030684 Search for a local minimum. Step number 9 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 DE= -1.04D-06 DEPred=-1.53D-06 R= 6.81D-01 TightC=F SS= 1.41D+00 RLast= 1.40D-02 DXNew= 3.1317D-01 4.2095D-02 Trust test= 6.81D-01 RLast= 1.40D-02 DXMaxT set to 1.86D-01 ITU= 1 1 0 0 -1 0 -1 1 0 Eigenvalues --- 0.00359 0.00389 0.00440 0.00445 0.00790 Eigenvalues --- 0.01525 0.02387 0.03790 0.03912 0.04589 Eigenvalues --- 0.04644 0.04881 0.05364 0.05634 0.05647 Eigenvalues --- 0.05690 0.05774 0.07598 0.07877 0.08810 Eigenvalues --- 0.12552 0.15829 0.15971 0.16000 0.16000 Eigenvalues --- 0.16009 0.16091 0.16606 0.17299 0.19716 Eigenvalues --- 0.20438 0.21599 0.25653 0.26689 0.28141 Eigenvalues --- 0.29439 0.29736 0.30864 0.33691 0.33913 Eigenvalues --- 0.34038 0.34130 0.34154 0.34202 0.34268 Eigenvalues --- 0.34284 0.34319 0.34635 0.34986 0.36821 Eigenvalues --- 0.38025 0.42737 0.49996 0.57360 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-1.99034533D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.60540 0.32868 0.05053 0.02522 -0.00983 Iteration 1 RMS(Cart)= 0.00140723 RMS(Int)= 0.00000086 Iteration 2 RMS(Cart)= 0.00000099 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06038 -0.00002 -0.00006 0.00003 -0.00003 2.06035 R2 2.05733 -0.00003 -0.00004 -0.00002 -0.00006 2.05727 R3 2.05700 0.00000 -0.00005 0.00004 -0.00001 2.05699 R4 2.87045 0.00002 0.00005 -0.00005 0.00000 2.87045 R5 2.06791 -0.00002 0.00000 -0.00006 -0.00006 2.06785 R6 2.88352 0.00008 0.00005 0.00005 0.00010 2.88362 R7 2.68943 -0.00002 -0.00006 0.00005 -0.00001 2.68942 R8 2.06128 -0.00003 -0.00002 -0.00004 -0.00006 2.06121 R9 2.06291 -0.00002 -0.00004 0.00001 -0.00004 2.06288 R10 2.86916 0.00004 0.00006 -0.00006 0.00000 2.86916 R11 2.06113 0.00000 0.00001 -0.00003 -0.00003 2.06110 R12 2.86300 0.00003 0.00000 0.00003 0.00004 2.86304 R13 2.77362 -0.00002 0.00007 -0.00013 -0.00006 2.77357 R14 2.05833 -0.00002 -0.00005 0.00001 -0.00004 2.05829 R15 2.05844 -0.00001 -0.00006 0.00003 -0.00003 2.05842 R16 2.05735 -0.00001 -0.00005 0.00003 -0.00002 2.05733 R17 2.68751 -0.00010 -0.00011 -0.00002 -0.00013 2.68738 R18 1.82921 0.00002 -0.00025 0.00030 0.00005 1.82926 R19 2.45287 0.00001 -0.00023 0.00028 0.00005 2.45292 A1 1.89534 0.00001 -0.00007 0.00011 0.00004 1.89538 A2 1.89625 -0.00001 -0.00005 0.00004 -0.00001 1.89624 A3 1.92553 -0.00001 0.00000 -0.00004 -0.00005 1.92549 A4 1.89465 -0.00001 -0.00001 0.00000 -0.00001 1.89464 A5 1.93056 -0.00001 0.00000 -0.00004 -0.00004 1.93052 A6 1.92076 0.00002 0.00013 -0.00007 0.00006 1.92082 A7 1.91046 0.00000 -0.00005 -0.00011 -0.00016 1.91030 A8 1.95536 -0.00001 0.00020 -0.00019 0.00001 1.95537 A9 1.95252 0.00000 -0.00004 0.00021 0.00017 1.95269 A10 1.90471 0.00000 -0.00004 0.00001 -0.00002 1.90468 A11 1.76064 -0.00002 -0.00020 0.00005 -0.00015 1.76049 A12 1.96942 0.00003 0.00009 0.00003 0.00012 1.96954 A13 1.92035 -0.00003 -0.00001 0.00006 0.00005 1.92040 A14 1.88328 -0.00004 -0.00014 0.00000 -0.00013 1.88315 A15 2.01816 0.00011 0.00031 -0.00012 0.00019 2.01835 A16 1.85917 0.00002 -0.00009 0.00013 0.00003 1.85920 A17 1.90693 -0.00003 -0.00009 0.00015 0.00006 1.90699 A18 1.86865 -0.00005 -0.00001 -0.00021 -0.00022 1.86843 A19 1.93273 -0.00003 -0.00006 -0.00015 -0.00021 1.93252 A20 1.97815 0.00000 0.00013 -0.00018 -0.00004 1.97811 A21 1.94845 0.00008 -0.00015 0.00051 0.00036 1.94881 A22 1.93383 0.00000 -0.00006 -0.00012 -0.00018 1.93365 A23 1.76256 0.00001 0.00005 0.00015 0.00020 1.76276 A24 1.89632 -0.00007 0.00008 -0.00018 -0.00010 1.89622 A25 1.92405 -0.00002 0.00004 -0.00015 -0.00011 1.92394 A26 1.91419 0.00001 -0.00001 0.00006 0.00004 1.91423 A27 1.93379 0.00001 0.00010 -0.00008 0.00002 1.93381 A28 1.89655 0.00000 -0.00007 0.00010 0.00003 1.89658 A29 1.90057 0.00000 -0.00001 0.00001 0.00000 1.90056 A30 1.89402 -0.00001 -0.00006 0.00007 0.00001 1.89403 A31 1.90585 0.00004 -0.00002 0.00019 0.00018 1.90603 A32 1.77580 -0.00009 -0.00015 -0.00007 -0.00023 1.77558 A33 1.96854 0.00007 0.00020 -0.00002 0.00018 1.96872 D1 -1.04889 -0.00001 -0.00022 0.00053 0.00031 -1.04858 D2 1.06641 -0.00001 -0.00017 0.00035 0.00018 1.06659 D3 -2.98528 0.00002 0.00008 0.00041 0.00049 -2.98479 D4 3.13686 0.00000 -0.00013 0.00044 0.00032 3.13718 D5 -1.03102 -0.00001 -0.00008 0.00027 0.00018 -1.03084 D6 1.20048 0.00002 0.00017 0.00033 0.00049 1.20097 D7 1.04338 -0.00001 -0.00020 0.00051 0.00032 1.04370 D8 -3.12450 -0.00001 -0.00015 0.00033 0.00018 -3.12432 D9 -0.89301 0.00002 0.00010 0.00039 0.00049 -0.89251 D10 1.08187 -0.00001 -0.00048 -0.00059 -0.00106 1.08081 D11 -0.93993 0.00000 -0.00028 -0.00077 -0.00105 -0.94098 D12 -3.03095 0.00002 -0.00037 -0.00043 -0.00080 -3.03175 D13 -3.08270 -0.00002 -0.00044 -0.00083 -0.00127 -3.08397 D14 1.17868 -0.00001 -0.00024 -0.00102 -0.00126 1.17742 D15 -0.91234 0.00001 -0.00033 -0.00068 -0.00101 -0.91334 D16 -1.14060 -0.00002 -0.00066 -0.00074 -0.00140 -1.14200 D17 3.12079 -0.00001 -0.00046 -0.00093 -0.00139 3.11940 D18 1.02977 0.00001 -0.00055 -0.00059 -0.00114 1.02863 D19 -1.08068 -0.00003 -0.00089 -0.00047 -0.00137 -1.08205 D20 -3.11009 -0.00001 -0.00071 -0.00047 -0.00118 -3.11127 D21 1.14329 -0.00001 -0.00059 -0.00053 -0.00112 1.14218 D22 0.78860 0.00000 -0.00131 0.00048 -0.00083 0.78777 D23 2.97435 -0.00002 -0.00134 0.00007 -0.00127 2.97308 D24 -1.16060 -0.00005 -0.00125 0.00010 -0.00115 -1.16175 D25 2.96592 0.00002 -0.00116 0.00059 -0.00058 2.96535 D26 -1.13151 0.00000 -0.00119 0.00018 -0.00102 -1.13253 D27 1.01672 -0.00002 -0.00110 0.00020 -0.00090 1.01582 D28 -1.31039 0.00001 -0.00132 0.00070 -0.00062 -1.31102 D29 0.87536 -0.00001 -0.00135 0.00029 -0.00106 0.87429 D30 3.02359 -0.00003 -0.00126 0.00032 -0.00094 3.02264 D31 0.99294 0.00003 0.00008 0.00023 0.00031 0.99324 D32 -1.09463 0.00003 0.00015 0.00016 0.00030 -1.09432 D33 3.09804 0.00003 0.00016 0.00008 0.00025 3.09829 D34 -3.10509 -0.00001 0.00005 -0.00020 -0.00015 -3.10524 D35 1.09053 -0.00001 0.00012 -0.00027 -0.00015 1.09038 D36 -0.99999 -0.00001 0.00013 -0.00035 -0.00021 -1.00020 D37 -1.18376 -0.00002 0.00012 -0.00018 -0.00006 -1.18382 D38 3.01186 -0.00002 0.00019 -0.00025 -0.00006 3.01180 D39 0.92135 -0.00003 0.00020 -0.00032 -0.00012 0.92122 D40 -0.98358 -0.00003 -0.00045 -0.00157 -0.00201 -0.98560 D41 -3.03808 -0.00003 -0.00033 -0.00169 -0.00203 -3.04011 D42 1.21054 -0.00002 -0.00032 -0.00156 -0.00188 1.20865 D43 -1.77460 0.00001 0.00013 0.00023 0.00036 -1.77424 Item Value Threshold Converged? Maximum Force 0.000111 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.006139 0.001800 NO RMS Displacement 0.001407 0.001200 NO Predicted change in Energy=-3.481761D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.420461 -2.252770 -0.437839 2 6 0 -2.481274 -1.169367 -0.331654 3 1 0 -2.542490 -0.726136 -1.324118 4 1 0 -3.390459 -0.923645 0.214112 5 6 0 -1.267403 -0.643504 0.414860 6 1 0 -1.226817 -1.097078 1.409857 7 6 0 0.033407 -0.942820 -0.324612 8 1 0 0.032898 -0.448099 -1.296713 9 1 0 0.067620 -2.015846 -0.522334 10 6 0 1.308577 -0.586077 0.418281 11 1 0 1.256760 -0.918598 1.455751 12 6 0 2.561163 -1.111405 -0.252877 13 1 0 2.622394 -0.744107 -1.276449 14 1 0 2.536820 -2.200195 -0.274055 15 1 0 3.451300 -0.795880 0.288745 16 8 0 -1.407195 0.731969 0.752455 17 8 0 -1.519046 1.497543 -0.440760 18 1 0 -0.626581 1.862930 -0.524589 19 8 0 1.444413 0.864534 0.595621 20 8 0 1.406516 1.514294 -0.527434 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090291 0.000000 3 H 1.769460 1.088662 0.000000 4 H 1.769890 1.088512 1.767544 0.000000 5 C 2.155546 1.518979 2.157942 2.150847 0.000000 6 H 2.484832 2.147498 3.056666 2.478150 1.094257 7 C 2.783929 2.524875 2.771499 3.466042 1.525947 8 H 3.164407 2.787943 2.590497 3.772017 2.158344 9 H 2.500764 2.692535 3.019748 3.700482 2.131653 10 C 4.173312 3.907122 4.229218 4.715568 2.576623 11 H 4.345993 4.150975 4.711582 4.810232 2.744181 12 C 5.114049 5.043385 5.229078 5.972866 3.914425 13 H 5.330077 5.207774 5.165135 6.197452 4.242779 14 H 4.960265 5.123201 5.392111 6.082806 4.167734 15 H 6.093278 5.976606 6.207391 6.843359 4.722848 16 O 3.369299 2.438035 2.779769 2.638978 1.423178 17 O 3.857124 2.837286 2.602404 3.129408 2.319372 18 H 4.490492 3.559766 3.318617 3.993708 2.752349 19 O 5.071773 4.517478 4.702236 5.169054 3.108183 20 O 5.370713 4.728137 4.609651 5.431796 3.562843 6 7 8 9 10 6 H 0.000000 7 C 2.149498 0.000000 8 H 3.055091 1.090747 0.000000 9 H 2.500613 1.091627 1.748913 0.000000 10 C 2.769941 1.518293 2.141868 2.113994 0.000000 11 H 2.490405 2.160294 3.048814 2.555548 1.090688 12 C 4.136869 2.534387 2.814550 2.666153 1.515056 13 H 4.707150 2.765563 2.606439 2.951759 2.150162 14 H 4.268184 2.801897 3.222622 2.488489 2.143196 15 H 4.820000 3.475600 3.784191 3.687202 2.156863 16 O 1.951955 2.457706 2.768667 3.369072 3.037158 17 O 3.200350 2.894645 2.631864 3.855913 3.615920 18 H 3.586644 2.889257 2.524271 3.940409 3.260594 19 O 3.412679 2.470687 2.701168 3.382598 1.467709 20 O 4.184114 2.822051 2.515871 3.775521 2.305542 11 12 13 14 15 11 H 0.000000 12 C 2.158252 0.000000 13 H 3.059465 1.089200 0.000000 14 H 2.504651 1.089267 1.769833 0.000000 15 H 2.488569 1.088695 1.771891 1.767800 0.000000 16 O 3.211798 4.489608 4.746876 5.020613 5.114130 17 O 4.139999 4.846650 4.782771 5.491002 5.522347 18 H 3.899438 4.368319 4.232939 5.155469 4.935575 19 O 1.988617 2.423100 2.734961 3.367825 2.622735 20 O 3.142358 2.881473 2.672033 3.890914 3.191268 16 17 18 19 20 16 O 0.000000 17 O 1.422103 0.000000 18 H 1.875972 0.968003 0.000000 19 O 2.858992 3.202637 2.557476 0.000000 20 O 3.188592 2.926894 2.062774 1.298028 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.422400 -2.253300 -0.426910 2 6 0 -2.482816 -1.169166 -0.328229 3 1 0 -2.543619 -0.732780 -1.323746 4 1 0 -3.392037 -0.919325 0.215605 5 6 0 -1.268921 -0.638627 0.414930 6 1 0 -1.228752 -1.085330 1.413048 7 6 0 0.031951 -0.943550 -0.322138 8 1 0 0.031869 -0.455559 -1.297635 9 1 0 0.065794 -2.017930 -0.512433 10 6 0 1.307081 -0.582176 0.418583 11 1 0 1.254883 -0.907501 1.458314 12 6 0 2.559623 -1.112616 -0.248623 13 1 0 2.621245 -0.752424 -1.274694 14 1 0 2.534862 -2.201516 -0.262283 15 1 0 3.449753 -0.793701 0.291023 16 8 0 -1.408258 0.739200 0.742977 17 8 0 -1.519524 1.496553 -0.455526 18 1 0 -0.626896 1.861007 -0.541660 19 8 0 1.443439 0.869572 0.585928 20 8 0 1.406066 1.511571 -0.541599 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4568576 1.2064296 0.9277472 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 513.9887347635 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 513.9762232269 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.29D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-r005.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000011 0.000135 0.000408 Ang= 0.05 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.866618833 A.U. after 13 cycles NFock= 13 Conv=0.39D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7548, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000000122 0.000009256 0.000002883 2 6 -0.000013943 0.000009793 -0.000001510 3 1 -0.000003807 0.000002520 -0.000003187 4 1 -0.000003065 -0.000001026 -0.000005421 5 6 -0.000004545 0.000017544 -0.000002153 6 1 0.000004213 0.000007125 0.000002232 7 6 0.000004644 0.000021380 -0.000004234 8 1 -0.000003079 0.000000577 -0.000004214 9 1 0.000002367 0.000003848 0.000008045 10 6 0.000022549 0.000049717 0.000011172 11 1 -0.000003787 -0.000000850 0.000004006 12 6 0.000021595 -0.000025522 -0.000013586 13 1 0.000001823 -0.000004478 0.000005442 14 1 0.000001212 0.000005686 0.000000890 15 1 -0.000000972 -0.000004281 -0.000003151 16 8 -0.000000453 -0.000012592 -0.000008955 17 8 0.000027785 -0.000012130 0.000012421 18 1 -0.000034599 -0.000001257 -0.000008484 19 8 -0.000002220 -0.000056306 0.000024707 20 8 -0.000015840 -0.000009008 -0.000016903 ------------------------------------------------------------------- Cartesian Forces: Max 0.000056306 RMS 0.000014728 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000063404 RMS 0.000014139 Search for a local minimum. Step number 10 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 DE= -3.16D-07 DEPred=-3.48D-07 R= 9.08D-01 Trust test= 9.08D-01 RLast= 6.24D-03 DXMaxT set to 1.86D-01 ITU= 0 1 1 0 0 -1 0 -1 1 0 Eigenvalues --- 0.00382 0.00398 0.00440 0.00443 0.00916 Eigenvalues --- 0.01742 0.02441 0.03874 0.03908 0.04552 Eigenvalues --- 0.04619 0.04880 0.05345 0.05633 0.05643 Eigenvalues --- 0.05691 0.05774 0.07600 0.07895 0.08808 Eigenvalues --- 0.12480 0.15881 0.15954 0.16000 0.16004 Eigenvalues --- 0.16012 0.16085 0.16631 0.19454 0.19698 Eigenvalues --- 0.20830 0.21473 0.25630 0.26855 0.28047 Eigenvalues --- 0.29275 0.29718 0.30546 0.33571 0.33913 Eigenvalues --- 0.33996 0.34035 0.34144 0.34187 0.34266 Eigenvalues --- 0.34287 0.34307 0.34376 0.35598 0.36631 Eigenvalues --- 0.37490 0.42498 0.50194 0.56853 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-4.03783811D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.63535 0.26113 0.09384 0.00782 0.00186 Iteration 1 RMS(Cart)= 0.00050918 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06035 -0.00001 0.00000 -0.00002 -0.00002 2.06033 R2 2.05727 0.00000 0.00002 -0.00002 0.00000 2.05727 R3 2.05699 0.00000 0.00000 0.00000 0.00000 2.05699 R4 2.87045 0.00001 0.00003 0.00002 0.00004 2.87050 R5 2.06785 0.00000 0.00003 -0.00004 -0.00001 2.06783 R6 2.88362 0.00002 0.00000 0.00007 0.00007 2.88369 R7 2.68942 -0.00003 -0.00001 -0.00006 -0.00007 2.68935 R8 2.06121 0.00000 0.00003 -0.00003 0.00000 2.06121 R9 2.06288 -0.00001 0.00001 -0.00002 -0.00002 2.06286 R10 2.86916 0.00002 0.00004 0.00001 0.00004 2.86920 R11 2.06110 0.00000 0.00002 -0.00001 0.00001 2.06111 R12 2.86304 0.00003 0.00000 0.00009 0.00009 2.86313 R13 2.77357 -0.00006 0.00004 -0.00017 -0.00014 2.77343 R14 2.05829 -0.00001 0.00001 -0.00003 -0.00002 2.05827 R15 2.05842 -0.00001 0.00000 -0.00002 -0.00002 2.05840 R16 2.05733 0.00000 0.00000 -0.00001 -0.00001 2.05733 R17 2.68738 -0.00001 0.00001 -0.00008 -0.00008 2.68731 R18 1.82926 -0.00003 -0.00007 0.00002 -0.00005 1.82921 R19 2.45292 0.00001 -0.00008 0.00008 0.00000 2.45292 A1 1.89538 0.00000 -0.00004 0.00003 0.00000 1.89538 A2 1.89624 0.00000 -0.00001 0.00000 -0.00002 1.89623 A3 1.92549 -0.00001 0.00002 -0.00006 -0.00004 1.92545 A4 1.89464 -0.00001 0.00000 -0.00002 -0.00002 1.89462 A5 1.93052 0.00000 0.00002 -0.00001 0.00001 1.93054 A6 1.92082 0.00001 0.00001 0.00005 0.00006 1.92088 A7 1.91030 0.00001 0.00004 -0.00001 0.00003 1.91033 A8 1.95537 0.00001 0.00004 0.00000 0.00004 1.95542 A9 1.95269 -0.00003 -0.00007 0.00002 -0.00006 1.95263 A10 1.90468 -0.00001 -0.00001 -0.00002 -0.00003 1.90465 A11 1.76049 0.00000 0.00000 -0.00004 -0.00004 1.76045 A12 1.96954 0.00002 0.00000 0.00005 0.00005 1.96959 A13 1.92040 -0.00001 -0.00002 0.00000 -0.00001 1.92038 A14 1.88315 0.00000 0.00001 -0.00006 -0.00005 1.88310 A15 2.01835 0.00003 0.00002 0.00010 0.00012 2.01846 A16 1.85920 0.00001 -0.00005 0.00006 0.00001 1.85921 A17 1.90699 0.00000 -0.00004 0.00009 0.00005 1.90704 A18 1.86843 -0.00002 0.00007 -0.00020 -0.00013 1.86830 A19 1.93252 0.00001 0.00006 -0.00008 -0.00002 1.93250 A20 1.97811 0.00000 0.00004 -0.00004 0.00000 1.97811 A21 1.94881 -0.00002 -0.00016 0.00011 -0.00005 1.94876 A22 1.93365 0.00000 0.00005 -0.00008 -0.00003 1.93362 A23 1.76276 0.00000 -0.00006 0.00009 0.00003 1.76279 A24 1.89622 0.00002 0.00005 0.00003 0.00008 1.89630 A25 1.92394 0.00000 0.00006 -0.00006 -0.00001 1.92393 A26 1.91423 0.00000 -0.00002 0.00004 0.00002 1.91425 A27 1.93381 0.00000 0.00002 0.00000 0.00002 1.93383 A28 1.89658 0.00000 -0.00003 0.00003 0.00000 1.89658 A29 1.90056 0.00000 -0.00001 -0.00001 -0.00002 1.90055 A30 1.89403 0.00000 -0.00002 0.00001 -0.00001 1.89402 A31 1.90603 -0.00003 -0.00004 -0.00003 -0.00007 1.90596 A32 1.77558 0.00003 0.00006 -0.00004 0.00003 1.77560 A33 1.96872 -0.00004 -0.00001 -0.00005 -0.00005 1.96866 D1 -1.04858 0.00000 -0.00016 0.00018 0.00002 -1.04856 D2 1.06659 -0.00001 -0.00011 0.00014 0.00003 1.06662 D3 -2.98479 0.00001 -0.00014 0.00023 0.00009 -2.98470 D4 3.13718 0.00000 -0.00014 0.00018 0.00004 3.13722 D5 -1.03084 -0.00001 -0.00009 0.00014 0.00005 -1.03079 D6 1.20097 0.00001 -0.00012 0.00023 0.00010 1.20107 D7 1.04370 0.00000 -0.00015 0.00017 0.00002 1.04371 D8 -3.12432 -0.00001 -0.00011 0.00013 0.00003 -3.12429 D9 -0.89251 0.00001 -0.00014 0.00022 0.00008 -0.89243 D10 1.08081 -0.00001 0.00032 0.00005 0.00037 1.08117 D11 -0.94098 0.00000 0.00038 0.00001 0.00039 -0.94059 D12 -3.03175 0.00000 0.00027 0.00025 0.00052 -3.03123 D13 -3.08397 0.00000 0.00040 0.00001 0.00041 -3.08356 D14 1.17742 0.00000 0.00046 -0.00002 0.00044 1.17786 D15 -0.91334 0.00001 0.00035 0.00021 0.00056 -0.91278 D16 -1.14200 0.00001 0.00039 -0.00002 0.00037 -1.14163 D17 3.11940 0.00001 0.00045 -0.00006 0.00039 3.11979 D18 1.02863 0.00002 0.00034 0.00017 0.00052 1.02915 D19 -1.08205 0.00002 0.00031 0.00008 0.00038 -1.08166 D20 -3.11127 0.00002 0.00029 0.00011 0.00040 -3.11087 D21 1.14218 0.00002 0.00030 0.00014 0.00044 1.14261 D22 0.78777 0.00000 -0.00007 0.00019 0.00012 0.78789 D23 2.97308 -0.00001 0.00008 -0.00002 0.00006 2.97314 D24 -1.16175 0.00001 0.00005 0.00007 0.00012 -1.16163 D25 2.96535 0.00000 -0.00011 0.00034 0.00023 2.96558 D26 -1.13253 0.00000 0.00004 0.00014 0.00018 -1.13235 D27 1.01582 0.00001 0.00002 0.00022 0.00024 1.01606 D28 -1.31102 0.00000 -0.00015 0.00035 0.00020 -1.31082 D29 0.87429 0.00000 0.00000 0.00014 0.00014 0.87444 D30 3.02264 0.00001 -0.00002 0.00023 0.00021 3.02285 D31 0.99324 -0.00001 -0.00010 0.00009 -0.00001 0.99324 D32 -1.09432 -0.00001 -0.00008 0.00007 -0.00001 -1.09433 D33 3.09829 -0.00001 -0.00006 0.00003 -0.00002 3.09827 D34 -3.10524 0.00000 0.00006 -0.00012 -0.00006 -3.10530 D35 1.09038 0.00000 0.00008 -0.00014 -0.00006 1.09032 D36 -1.00020 0.00000 0.00010 -0.00017 -0.00007 -1.00027 D37 -1.18382 0.00001 0.00004 -0.00004 0.00000 -1.18382 D38 3.01180 0.00001 0.00006 -0.00006 0.00000 3.01180 D39 0.92122 0.00001 0.00009 -0.00010 -0.00001 0.92121 D40 -0.98560 0.00001 0.00066 0.00043 0.00109 -0.98451 D41 -3.04011 0.00001 0.00068 0.00044 0.00112 -3.03899 D42 1.20865 0.00001 0.00064 0.00048 0.00111 1.20976 D43 -1.77424 -0.00001 -0.00046 0.00064 0.00018 -1.77406 Item Value Threshold Converged? Maximum Force 0.000063 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.001832 0.001800 NO RMS Displacement 0.000509 0.001200 YES Predicted change in Energy=-6.347412D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.420293 -2.252714 -0.437481 2 6 0 -2.481191 -1.169302 -0.331549 3 1 0 -2.542453 -0.726310 -1.324115 4 1 0 -3.390413 -0.923543 0.214138 5 6 0 -1.267311 -0.643211 0.414835 6 1 0 -1.226645 -1.096568 1.409922 7 6 0 0.033558 -0.942560 -0.324592 8 1 0 0.033156 -0.447711 -1.296628 9 1 0 0.067626 -2.015558 -0.522447 10 6 0 1.308824 -0.586273 0.418399 11 1 0 1.256964 -0.919161 1.455753 12 6 0 2.561343 -1.111641 -0.252958 13 1 0 2.622616 -0.744045 -1.276411 14 1 0 2.536827 -2.200410 -0.274466 15 1 0 3.451556 -0.796437 0.288720 16 8 0 -1.407278 0.732266 0.752194 17 8 0 -1.519785 1.497458 -0.441154 18 1 0 -0.627421 1.862897 -0.525558 19 8 0 1.444813 0.864192 0.596207 20 8 0 1.405650 1.514375 -0.526559 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090280 0.000000 3 H 1.769450 1.088661 0.000000 4 H 1.769869 1.088511 1.767529 0.000000 5 C 2.155530 1.519002 2.157971 2.150913 0.000000 6 H 2.484827 2.147533 3.056698 2.478251 1.094251 7 C 2.783995 2.524960 2.771578 3.466146 1.525983 8 H 3.164740 2.788192 2.590779 3.772221 2.158365 9 H 2.500640 2.692408 3.019494 3.700417 2.131641 10 C 4.173232 3.907245 4.229456 4.715750 2.576767 11 H 4.345678 4.151003 4.711733 4.810378 2.744380 12 C 5.113980 5.043477 5.229206 5.973019 3.914584 13 H 5.330179 5.207922 5.165320 6.197618 4.242878 14 H 4.960075 5.123178 5.392014 6.082869 4.167910 15 H 6.093170 5.976726 6.207600 6.843556 4.723038 16 O 3.369218 2.437981 2.779770 2.638945 1.423144 17 O 3.856776 2.836887 2.602041 3.128882 2.319251 18 H 4.490033 3.559260 3.317986 3.993184 2.752158 19 O 5.071751 4.517670 4.702725 5.169273 3.108179 20 O 5.369985 4.727335 4.609153 5.430866 3.561759 6 7 8 9 10 6 H 0.000000 7 C 2.149505 0.000000 8 H 3.055082 1.090747 0.000000 9 H 2.500746 1.091619 1.748910 0.000000 10 C 2.769860 1.518315 2.141926 2.113911 0.000000 11 H 2.490359 2.160301 3.048864 2.555365 1.090691 12 C 4.136938 2.534446 2.814566 2.666143 1.515102 13 H 4.707172 2.765608 2.606439 2.951810 2.150191 14 H 4.268413 2.801973 3.222598 2.488497 2.143243 15 H 4.820035 3.475660 3.784230 3.687171 2.156916 16 O 1.951889 2.457747 2.768550 3.369064 3.037627 17 O 3.200217 2.894850 2.631948 3.855875 3.616877 18 H 3.586584 2.889268 2.523851 3.940243 3.261677 19 O 3.412242 2.470600 2.701239 3.382454 1.467637 20 O 4.182818 2.821341 2.515260 3.775018 2.305438 11 12 13 14 15 11 H 0.000000 12 C 2.158274 0.000000 13 H 3.059476 1.089192 0.000000 14 H 2.504657 1.089257 1.769817 0.000000 15 H 2.488626 1.088691 1.771870 1.767781 0.000000 16 O 3.212537 4.490020 4.747081 5.021014 5.114686 17 O 4.141092 4.847518 4.783459 5.491641 5.523487 18 H 3.900814 4.369257 4.233517 5.156159 4.936918 19 O 1.988581 2.423146 2.735022 3.367841 2.622833 20 O 3.142256 2.882091 2.672779 3.891368 3.192219 16 17 18 19 20 16 O 0.000000 17 O 1.422061 0.000000 18 H 1.875941 0.967979 0.000000 19 O 2.859398 3.204058 2.559282 0.000000 20 O 3.187393 2.926731 2.062729 1.298028 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.421465 -2.254102 -0.426083 2 6 0 -2.482318 -1.169973 -0.327732 3 1 0 -2.543469 -0.733927 -1.323376 4 1 0 -3.391575 -0.920360 0.216143 5 6 0 -1.268477 -0.638738 0.415065 6 1 0 -1.227922 -1.085130 1.413300 7 6 0 0.032443 -0.943314 -0.322137 8 1 0 0.032152 -0.455272 -1.297608 9 1 0 0.066474 -2.017671 -0.512483 10 6 0 1.307661 -0.581906 0.418459 11 1 0 1.255692 -0.907532 1.458110 12 6 0 2.560213 -1.112017 -0.249097 13 1 0 2.621595 -0.751587 -1.275090 14 1 0 2.535643 -2.200908 -0.262996 15 1 0 3.450394 -0.793079 0.290443 16 8 0 -1.408404 0.739070 0.742788 17 8 0 -1.520766 1.495908 -0.455890 18 1 0 -0.628376 1.860703 -0.542767 19 8 0 1.443708 0.869760 0.586136 20 8 0 1.404678 1.512081 -0.541151 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4569592 1.2063456 0.9277014 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 513.9853366878 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 513.9728252794 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.29D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-r005.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000012 -0.000051 -0.000180 Ang= 0.02 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.866618846 A.U. after 12 cycles NFock= 12 Conv=0.41D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7548, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000001052 0.000001250 0.000000707 2 6 0.000001741 0.000002776 -0.000003520 3 1 -0.000001760 0.000001884 -0.000002371 4 1 0.000001522 0.000003034 0.000000133 5 6 -0.000003187 0.000005792 0.000009529 6 1 0.000001671 -0.000003193 0.000003392 7 6 -0.000000832 0.000000528 -0.000005047 8 1 -0.000001424 -0.000002104 -0.000000441 9 1 -0.000002959 -0.000003151 0.000002034 10 6 -0.000005848 0.000029370 0.000007876 11 1 -0.000001660 -0.000003785 0.000002989 12 6 0.000004332 -0.000005102 -0.000004520 13 1 0.000000830 -0.000001140 -0.000002483 14 1 -0.000002030 -0.000000101 0.000001342 15 1 -0.000001193 -0.000001687 0.000000835 16 8 0.000002622 -0.000008211 0.000000077 17 8 0.000008874 0.000005399 -0.000005577 18 1 -0.000004122 0.000003487 -0.000002093 19 8 0.000002697 -0.000026962 0.000003187 20 8 0.000001779 0.000001914 -0.000006047 ------------------------------------------------------------------- Cartesian Forces: Max 0.000029370 RMS 0.000006283 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000022784 RMS 0.000003445 Search for a local minimum. Step number 11 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 DE= -1.27D-08 DEPred=-6.35D-08 R= 2.00D-01 Trust test= 2.00D-01 RLast= 2.54D-03 DXMaxT set to 1.86D-01 ITU= 0 0 1 1 0 0 -1 0 -1 1 0 Eigenvalues --- 0.00381 0.00401 0.00440 0.00449 0.00995 Eigenvalues --- 0.01746 0.02442 0.03853 0.03881 0.04584 Eigenvalues --- 0.04643 0.04893 0.05387 0.05632 0.05647 Eigenvalues --- 0.05691 0.05777 0.07600 0.07894 0.08825 Eigenvalues --- 0.12428 0.15778 0.15938 0.16000 0.16003 Eigenvalues --- 0.16008 0.16125 0.16836 0.19548 0.19680 Eigenvalues --- 0.21007 0.21942 0.25613 0.26366 0.27913 Eigenvalues --- 0.29183 0.29649 0.31101 0.32403 0.33704 Eigenvalues --- 0.33934 0.34028 0.34134 0.34198 0.34268 Eigenvalues --- 0.34304 0.34316 0.34363 0.34580 0.36903 Eigenvalues --- 0.38946 0.43155 0.49902 0.56513 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 0.96184 0.03752 0.01237 -0.00778 -0.00395 Iteration 1 RMS(Cart)= 0.00009637 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06033 0.00000 0.00000 0.00000 0.00000 2.06033 R2 2.05727 0.00000 0.00000 0.00000 0.00001 2.05728 R3 2.05699 0.00000 0.00000 0.00000 0.00000 2.05698 R4 2.87050 0.00000 -0.00001 0.00001 0.00001 2.87050 R5 2.06783 0.00000 0.00000 0.00001 0.00001 2.06785 R6 2.88369 0.00000 -0.00001 0.00001 0.00000 2.88369 R7 2.68935 0.00000 0.00000 -0.00003 -0.00002 2.68933 R8 2.06121 0.00000 0.00000 0.00000 0.00000 2.06121 R9 2.06286 0.00000 0.00000 0.00000 0.00001 2.06287 R10 2.86920 0.00000 -0.00001 0.00002 0.00001 2.86921 R11 2.06111 0.00000 0.00000 0.00001 0.00001 2.06112 R12 2.86313 0.00001 -0.00001 0.00004 0.00003 2.86316 R13 2.77343 -0.00002 0.00000 -0.00009 -0.00009 2.77335 R14 2.05827 0.00000 0.00000 0.00000 0.00001 2.05828 R15 2.05840 0.00000 0.00000 -0.00001 -0.00001 2.05839 R16 2.05733 0.00000 0.00000 0.00000 0.00000 2.05733 R17 2.68731 0.00001 0.00001 0.00000 0.00001 2.68731 R18 1.82921 0.00000 0.00001 -0.00002 -0.00001 1.82921 R19 2.45292 0.00001 0.00001 0.00001 0.00002 2.45293 A1 1.89538 0.00000 0.00000 0.00000 0.00000 1.89538 A2 1.89623 0.00000 0.00000 -0.00001 0.00000 1.89623 A3 1.92545 0.00000 0.00000 -0.00001 -0.00001 1.92544 A4 1.89462 0.00000 0.00000 -0.00001 0.00000 1.89461 A5 1.93054 0.00000 0.00000 0.00002 0.00002 1.93056 A6 1.92088 0.00000 -0.00001 0.00000 -0.00001 1.92088 A7 1.91033 0.00000 0.00000 0.00002 0.00003 1.91035 A8 1.95542 0.00000 -0.00001 -0.00002 -0.00003 1.95538 A9 1.95263 0.00000 0.00000 -0.00001 -0.00001 1.95262 A10 1.90465 0.00000 0.00001 0.00000 0.00000 1.90466 A11 1.76045 0.00000 0.00001 0.00003 0.00003 1.76048 A12 1.96959 0.00000 0.00000 -0.00001 -0.00002 1.96957 A13 1.92038 0.00000 0.00000 -0.00001 0.00000 1.92038 A14 1.88310 0.00000 0.00000 -0.00003 -0.00002 1.88308 A15 2.01846 0.00000 -0.00001 0.00001 0.00000 2.01846 A16 1.85921 0.00000 0.00000 0.00001 0.00001 1.85922 A17 1.90704 0.00000 0.00000 0.00003 0.00003 1.90707 A18 1.86830 0.00000 0.00000 -0.00001 -0.00001 1.86829 A19 1.93250 0.00000 0.00001 -0.00004 -0.00003 1.93247 A20 1.97811 0.00000 -0.00001 -0.00001 -0.00002 1.97810 A21 1.94876 0.00001 0.00001 0.00004 0.00005 1.94880 A22 1.93362 0.00000 0.00001 -0.00001 0.00000 1.93362 A23 1.76279 0.00000 0.00000 0.00003 0.00002 1.76281 A24 1.89630 0.00000 -0.00001 -0.00001 -0.00002 1.89628 A25 1.92393 0.00000 0.00000 0.00001 0.00001 1.92394 A26 1.91425 0.00000 0.00000 0.00000 0.00000 1.91425 A27 1.93383 0.00000 -0.00001 -0.00001 -0.00001 1.93382 A28 1.89658 0.00000 0.00000 0.00001 0.00001 1.89659 A29 1.90055 0.00000 0.00000 0.00000 0.00000 1.90054 A30 1.89402 0.00000 0.00000 0.00000 0.00000 1.89402 A31 1.90596 0.00001 -0.00001 0.00001 0.00000 1.90595 A32 1.77560 0.00001 -0.00001 0.00004 0.00003 1.77563 A33 1.96866 0.00000 -0.00003 0.00003 0.00000 1.96866 D1 -1.04856 0.00000 0.00000 0.00006 0.00006 -1.04850 D2 1.06662 0.00000 0.00000 0.00006 0.00006 1.06668 D3 -2.98470 0.00000 -0.00001 0.00002 0.00001 -2.98470 D4 3.13722 0.00000 -0.00001 0.00005 0.00005 3.13726 D5 -1.03079 0.00000 0.00000 0.00005 0.00005 -1.03074 D6 1.20107 0.00000 -0.00002 0.00001 0.00000 1.20107 D7 1.04371 0.00000 0.00000 0.00005 0.00004 1.04376 D8 -3.12429 0.00000 0.00000 0.00004 0.00005 -3.12424 D9 -0.89243 0.00000 -0.00001 0.00001 -0.00001 -0.89244 D10 1.08117 0.00000 0.00000 -0.00013 -0.00012 1.08105 D11 -0.94059 0.00000 -0.00001 -0.00012 -0.00012 -0.94071 D12 -3.03123 0.00000 0.00000 -0.00009 -0.00009 -3.03132 D13 -3.08356 0.00000 0.00000 -0.00011 -0.00011 -3.08367 D14 1.17786 0.00000 0.00000 -0.00010 -0.00011 1.17775 D15 -0.91278 0.00000 0.00000 -0.00007 -0.00007 -0.91285 D16 -1.14163 0.00000 0.00002 -0.00009 -0.00007 -1.14171 D17 3.11979 0.00000 0.00001 -0.00008 -0.00007 3.11972 D18 1.02915 0.00000 0.00001 -0.00005 -0.00004 1.02911 D19 -1.08166 0.00000 0.00002 0.00003 0.00006 -1.08160 D20 -3.11087 0.00000 0.00002 -0.00001 0.00001 -3.11085 D21 1.14261 0.00000 0.00001 -0.00001 0.00000 1.14261 D22 0.78789 0.00000 0.00001 0.00016 0.00017 0.78805 D23 2.97314 0.00000 0.00002 0.00011 0.00013 2.97327 D24 -1.16163 0.00000 0.00000 0.00013 0.00013 -1.16150 D25 2.96558 0.00000 0.00001 0.00018 0.00018 2.96576 D26 -1.13235 0.00000 0.00002 0.00013 0.00015 -1.13220 D27 1.01606 0.00000 0.00000 0.00015 0.00015 1.01621 D28 -1.31082 0.00000 0.00001 0.00020 0.00021 -1.31061 D29 0.87444 0.00000 0.00003 0.00015 0.00017 0.87461 D30 3.02285 0.00000 0.00001 0.00016 0.00017 3.02302 D31 0.99324 0.00000 0.00000 0.00003 0.00002 0.99326 D32 -1.09433 0.00000 -0.00001 0.00002 0.00001 -1.09432 D33 3.09827 0.00000 -0.00001 0.00002 0.00002 3.09828 D34 -3.10530 0.00000 0.00001 -0.00004 -0.00003 -3.10532 D35 1.09032 0.00000 0.00001 -0.00005 -0.00004 1.09028 D36 -1.00027 0.00000 0.00001 -0.00004 -0.00003 -1.00030 D37 -1.18382 0.00000 0.00000 -0.00001 -0.00001 -1.18383 D38 3.01180 0.00000 0.00000 -0.00002 -0.00002 3.01177 D39 0.92121 0.00000 0.00000 -0.00002 -0.00002 0.92119 D40 -0.98451 0.00000 -0.00002 -0.00008 -0.00010 -0.98461 D41 -3.03899 0.00000 -0.00004 -0.00007 -0.00011 -3.03909 D42 1.20976 0.00000 -0.00004 -0.00007 -0.00011 1.20966 D43 -1.77406 -0.00001 -0.00014 -0.00015 -0.00029 -1.77435 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000339 0.001800 YES RMS Displacement 0.000096 0.001200 YES Predicted change in Energy=-3.849903D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0903 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0887 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0885 -DE/DX = 0.0 ! ! R4 R(2,5) 1.519 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0943 -DE/DX = 0.0 ! ! R6 R(5,7) 1.526 -DE/DX = 0.0 ! ! R7 R(5,16) 1.4231 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0907 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0916 -DE/DX = 0.0 ! ! R10 R(7,10) 1.5183 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0907 -DE/DX = 0.0 ! ! R12 R(10,12) 1.5151 -DE/DX = 0.0 ! ! R13 R(10,19) 1.4676 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0892 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0893 -DE/DX = 0.0 ! ! R16 R(12,15) 1.0887 -DE/DX = 0.0 ! ! R17 R(16,17) 1.4221 -DE/DX = 0.0 ! ! R18 R(17,18) 0.968 -DE/DX = 0.0 ! ! R19 R(19,20) 1.298 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.5971 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.6458 -DE/DX = 0.0 ! ! A3 A(1,2,5) 110.32 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.5535 -DE/DX = 0.0 ! ! A5 A(3,2,5) 110.6116 -DE/DX = 0.0 ! ! A6 A(4,2,5) 110.0586 -DE/DX = 0.0 ! ! A7 A(2,5,6) 109.4536 -DE/DX = 0.0 ! ! A8 A(2,5,7) 112.037 -DE/DX = 0.0 ! ! A9 A(2,5,16) 111.8775 -DE/DX = 0.0 ! ! A10 A(6,5,7) 109.1287 -DE/DX = 0.0 ! ! A11 A(6,5,16) 100.8663 -DE/DX = 0.0 ! ! A12 A(7,5,16) 112.8491 -DE/DX = 0.0 ! ! A13 A(5,7,8) 110.0298 -DE/DX = 0.0 ! ! A14 A(5,7,9) 107.8938 -DE/DX = 0.0 ! ! A15 A(5,7,10) 115.6494 -DE/DX = 0.0 ! ! A16 A(8,7,9) 106.5247 -DE/DX = 0.0 ! ! A17 A(8,7,10) 109.2653 -DE/DX = 0.0 ! ! A18 A(9,7,10) 107.046 -DE/DX = 0.0 ! ! A19 A(7,10,11) 110.7239 -DE/DX = 0.0 ! ! A20 A(7,10,12) 113.3376 -DE/DX = 0.0 ! ! A21 A(7,10,19) 111.6556 -DE/DX = 0.0 ! ! A22 A(11,10,12) 110.7883 -DE/DX = 0.0 ! ! A23 A(11,10,19) 101.0003 -DE/DX = 0.0 ! ! A24 A(12,10,19) 108.6497 -DE/DX = 0.0 ! ! A25 A(10,12,13) 110.2333 -DE/DX = 0.0 ! ! A26 A(10,12,14) 109.6785 -DE/DX = 0.0 ! ! A27 A(10,12,15) 110.8004 -DE/DX = 0.0 ! ! A28 A(13,12,14) 108.6663 -DE/DX = 0.0 ! ! A29 A(13,12,15) 108.8933 -DE/DX = 0.0 ! ! A30 A(14,12,15) 108.5194 -DE/DX = 0.0 ! ! A31 A(5,16,17) 109.2032 -DE/DX = 0.0 ! ! A32 A(16,17,18) 101.7347 -DE/DX = 0.0 ! ! A33 A(10,19,20) 112.7959 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) -60.078 -DE/DX = 0.0 ! ! D2 D(1,2,5,7) 61.113 -DE/DX = 0.0 ! ! D3 D(1,2,5,16) -171.0109 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) 179.7493 -DE/DX = 0.0 ! ! D5 D(3,2,5,7) -59.0597 -DE/DX = 0.0 ! ! D6 D(3,2,5,16) 68.8164 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 59.8003 -DE/DX = 0.0 ! ! D8 D(4,2,5,7) -179.0087 -DE/DX = 0.0 ! ! D9 D(4,2,5,16) -51.1326 -DE/DX = 0.0 ! ! D10 D(2,5,7,8) 61.9467 -DE/DX = 0.0 ! ! D11 D(2,5,7,9) -53.8917 -DE/DX = 0.0 ! ! D12 D(2,5,7,10) -173.6768 -DE/DX = 0.0 ! ! D13 D(6,5,7,8) -176.6752 -DE/DX = 0.0 ! ! D14 D(6,5,7,9) 67.4864 -DE/DX = 0.0 ! ! D15 D(6,5,7,10) -52.2987 -DE/DX = 0.0 ! ! D16 D(16,5,7,8) -65.4107 -DE/DX = 0.0 ! ! D17 D(16,5,7,9) 178.7509 -DE/DX = 0.0 ! ! D18 D(16,5,7,10) 58.9658 -DE/DX = 0.0 ! ! D19 D(2,5,16,17) -61.9746 -DE/DX = 0.0 ! ! D20 D(6,5,16,17) -178.2394 -DE/DX = 0.0 ! ! D21 D(7,5,16,17) 65.4669 -DE/DX = 0.0 ! ! D22 D(5,7,10,11) 45.1426 -DE/DX = 0.0 ! ! D23 D(5,7,10,12) 170.3485 -DE/DX = 0.0 ! ! D24 D(5,7,10,19) -66.5565 -DE/DX = 0.0 ! ! D25 D(8,7,10,11) 169.9151 -DE/DX = 0.0 ! ! D26 D(8,7,10,12) -64.879 -DE/DX = 0.0 ! ! D27 D(8,7,10,19) 58.2161 -DE/DX = 0.0 ! ! D28 D(9,7,10,11) -75.1044 -DE/DX = 0.0 ! ! D29 D(9,7,10,12) 50.1015 -DE/DX = 0.0 ! ! D30 D(9,7,10,19) 173.1966 -DE/DX = 0.0 ! ! D31 D(7,10,12,13) 56.9083 -DE/DX = 0.0 ! ! D32 D(7,10,12,14) -62.7007 -DE/DX = 0.0 ! ! D33 D(7,10,12,15) 177.5176 -DE/DX = 0.0 ! ! D34 D(11,10,12,13) -177.9204 -DE/DX = 0.0 ! ! D35 D(11,10,12,14) 62.4706 -DE/DX = 0.0 ! ! D36 D(11,10,12,15) -57.3111 -DE/DX = 0.0 ! ! D37 D(19,10,12,13) -67.8277 -DE/DX = 0.0 ! ! D38 D(19,10,12,14) 172.5633 -DE/DX = 0.0 ! ! D39 D(19,10,12,15) 52.7816 -DE/DX = 0.0 ! ! D40 D(7,10,19,20) -56.408 -DE/DX = 0.0 ! ! D41 D(11,10,19,20) -174.1213 -DE/DX = 0.0 ! ! D42 D(12,10,19,20) 69.3144 -DE/DX = 0.0 ! ! D43 D(5,16,17,18) -101.6461 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.420293 -2.252714 -0.437481 2 6 0 -2.481191 -1.169302 -0.331549 3 1 0 -2.542453 -0.726310 -1.324115 4 1 0 -3.390413 -0.923543 0.214138 5 6 0 -1.267311 -0.643211 0.414835 6 1 0 -1.226645 -1.096568 1.409922 7 6 0 0.033558 -0.942560 -0.324592 8 1 0 0.033156 -0.447711 -1.296628 9 1 0 0.067626 -2.015558 -0.522447 10 6 0 1.308824 -0.586273 0.418399 11 1 0 1.256964 -0.919161 1.455753 12 6 0 2.561343 -1.111641 -0.252958 13 1 0 2.622616 -0.744045 -1.276411 14 1 0 2.536827 -2.200410 -0.274466 15 1 0 3.451556 -0.796437 0.288720 16 8 0 -1.407278 0.732266 0.752194 17 8 0 -1.519785 1.497458 -0.441154 18 1 0 -0.627421 1.862897 -0.525558 19 8 0 1.444813 0.864192 0.596207 20 8 0 1.405650 1.514375 -0.526559 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090280 0.000000 3 H 1.769450 1.088661 0.000000 4 H 1.769869 1.088511 1.767529 0.000000 5 C 2.155530 1.519002 2.157971 2.150913 0.000000 6 H 2.484827 2.147533 3.056698 2.478251 1.094251 7 C 2.783995 2.524960 2.771578 3.466146 1.525983 8 H 3.164740 2.788192 2.590779 3.772221 2.158365 9 H 2.500640 2.692408 3.019494 3.700417 2.131641 10 C 4.173232 3.907245 4.229456 4.715750 2.576767 11 H 4.345678 4.151003 4.711733 4.810378 2.744380 12 C 5.113980 5.043477 5.229206 5.973019 3.914584 13 H 5.330179 5.207922 5.165320 6.197618 4.242878 14 H 4.960075 5.123178 5.392014 6.082869 4.167910 15 H 6.093170 5.976726 6.207600 6.843556 4.723038 16 O 3.369218 2.437981 2.779770 2.638945 1.423144 17 O 3.856776 2.836887 2.602041 3.128882 2.319251 18 H 4.490033 3.559260 3.317986 3.993184 2.752158 19 O 5.071751 4.517670 4.702725 5.169273 3.108179 20 O 5.369985 4.727335 4.609153 5.430866 3.561759 6 7 8 9 10 6 H 0.000000 7 C 2.149505 0.000000 8 H 3.055082 1.090747 0.000000 9 H 2.500746 1.091619 1.748910 0.000000 10 C 2.769860 1.518315 2.141926 2.113911 0.000000 11 H 2.490359 2.160301 3.048864 2.555365 1.090691 12 C 4.136938 2.534446 2.814566 2.666143 1.515102 13 H 4.707172 2.765608 2.606439 2.951810 2.150191 14 H 4.268413 2.801973 3.222598 2.488497 2.143243 15 H 4.820035 3.475660 3.784230 3.687171 2.156916 16 O 1.951889 2.457747 2.768550 3.369064 3.037627 17 O 3.200217 2.894850 2.631948 3.855875 3.616877 18 H 3.586584 2.889268 2.523851 3.940243 3.261677 19 O 3.412242 2.470600 2.701239 3.382454 1.467637 20 O 4.182818 2.821341 2.515260 3.775018 2.305438 11 12 13 14 15 11 H 0.000000 12 C 2.158274 0.000000 13 H 3.059476 1.089192 0.000000 14 H 2.504657 1.089257 1.769817 0.000000 15 H 2.488626 1.088691 1.771870 1.767781 0.000000 16 O 3.212537 4.490020 4.747081 5.021014 5.114686 17 O 4.141092 4.847518 4.783459 5.491641 5.523487 18 H 3.900814 4.369257 4.233517 5.156159 4.936918 19 O 1.988581 2.423146 2.735022 3.367841 2.622833 20 O 3.142256 2.882091 2.672779 3.891368 3.192219 16 17 18 19 20 16 O 0.000000 17 O 1.422061 0.000000 18 H 1.875941 0.967979 0.000000 19 O 2.859398 3.204058 2.559282 0.000000 20 O 3.187393 2.926731 2.062729 1.298028 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.421465 -2.254102 -0.426083 2 6 0 -2.482318 -1.169973 -0.327732 3 1 0 -2.543469 -0.733927 -1.323376 4 1 0 -3.391575 -0.920360 0.216143 5 6 0 -1.268477 -0.638738 0.415065 6 1 0 -1.227922 -1.085130 1.413300 7 6 0 0.032443 -0.943314 -0.322137 8 1 0 0.032152 -0.455272 -1.297608 9 1 0 0.066474 -2.017671 -0.512483 10 6 0 1.307661 -0.581906 0.418459 11 1 0 1.255692 -0.907532 1.458110 12 6 0 2.560213 -1.112017 -0.249097 13 1 0 2.621595 -0.751587 -1.275090 14 1 0 2.535643 -2.200908 -0.262996 15 1 0 3.450394 -0.793079 0.290443 16 8 0 -1.408404 0.739070 0.742788 17 8 0 -1.520766 1.495908 -0.455890 18 1 0 -0.628376 1.860703 -0.542767 19 8 0 1.443708 0.869760 0.586136 20 8 0 1.404678 1.512081 -0.541151 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4569592 1.2063456 0.9277014 ********************************************************************** 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 -- -19.38432 -19.32989 -19.30874 -19.29997 -10.36799 Alpha occ. eigenvalues -- -10.35035 -10.30246 -10.29796 -10.27857 -1.31914 Alpha occ. eigenvalues -- -1.23131 -1.01873 -0.99517 -0.90021 -0.85689 Alpha occ. eigenvalues -- -0.80603 -0.71520 -0.69968 -0.63222 -0.62789 Alpha occ. eigenvalues -- -0.60669 -0.58817 -0.58115 -0.55830 -0.52598 Alpha occ. eigenvalues -- -0.51530 -0.50134 -0.49350 -0.48067 -0.47753 Alpha occ. eigenvalues -- -0.46020 -0.44193 -0.42800 -0.38635 -0.37656 Alpha occ. eigenvalues -- -0.37518 -0.34762 Alpha virt. eigenvalues -- 0.02445 0.03422 0.03499 0.04408 0.05292 Alpha virt. eigenvalues -- 0.05330 0.05880 0.06680 0.07426 0.07726 Alpha virt. eigenvalues -- 0.08352 0.08592 0.10428 0.10674 0.11205 Alpha virt. eigenvalues -- 0.11360 0.11965 0.12461 0.13036 0.13186 Alpha virt. eigenvalues -- 0.13520 0.14157 0.14521 0.14909 0.15244 Alpha virt. eigenvalues -- 0.16027 0.16467 0.16838 0.17326 0.17793 Alpha virt. eigenvalues -- 0.18352 0.18448 0.19727 0.20008 0.20661 Alpha virt. eigenvalues -- 0.20950 0.21579 0.22050 0.22868 0.22984 Alpha virt. eigenvalues -- 0.23452 0.23965 0.24426 0.24619 0.25757 Alpha virt. eigenvalues -- 0.25829 0.27032 0.27326 0.27902 0.28320 Alpha virt. eigenvalues -- 0.28784 0.29204 0.29546 0.30177 0.30300 Alpha virt. eigenvalues -- 0.30706 0.31154 0.31596 0.32008 0.32069 Alpha virt. eigenvalues -- 0.33359 0.33556 0.34541 0.34672 0.35499 Alpha virt. eigenvalues -- 0.36229 0.36526 0.36992 0.37507 0.37728 Alpha virt. eigenvalues -- 0.37845 0.38732 0.39118 0.39432 0.39891 Alpha virt. eigenvalues -- 0.40349 0.40719 0.41875 0.42131 0.43048 Alpha virt. eigenvalues -- 0.43467 0.43871 0.44091 0.44547 0.45179 Alpha virt. eigenvalues -- 0.45694 0.45788 0.45949 0.46256 0.46993 Alpha virt. eigenvalues -- 0.48169 0.48374 0.48973 0.49349 0.49970 Alpha virt. eigenvalues -- 0.50312 0.51283 0.51769 0.52066 0.52556 Alpha virt. eigenvalues -- 0.53031 0.53145 0.53424 0.54801 0.54847 Alpha virt. eigenvalues -- 0.55694 0.55952 0.57431 0.57740 0.58167 Alpha virt. eigenvalues -- 0.58644 0.58932 0.59605 0.60692 0.61059 Alpha virt. eigenvalues -- 0.62045 0.62971 0.63887 0.64386 0.64610 Alpha virt. eigenvalues -- 0.65370 0.66735 0.67402 0.67988 0.68468 Alpha virt. eigenvalues -- 0.70056 0.71077 0.71175 0.72092 0.72835 Alpha virt. eigenvalues -- 0.73594 0.74634 0.75144 0.75278 0.76725 Alpha virt. eigenvalues -- 0.77405 0.77914 0.78591 0.79396 0.79516 Alpha virt. eigenvalues -- 0.80657 0.80800 0.81397 0.81942 0.83046 Alpha virt. eigenvalues -- 0.83512 0.84452 0.85112 0.85714 0.86388 Alpha virt. eigenvalues -- 0.86844 0.87693 0.87970 0.88695 0.89414 Alpha virt. eigenvalues -- 0.90200 0.90362 0.91172 0.91290 0.91960 Alpha virt. eigenvalues -- 0.92996 0.94154 0.94446 0.94794 0.95542 Alpha virt. eigenvalues -- 0.95635 0.96314 0.97183 0.97703 0.98280 Alpha virt. eigenvalues -- 0.98509 0.99649 1.01068 1.02017 1.02169 Alpha virt. eigenvalues -- 1.03086 1.03770 1.03920 1.04831 1.05996 Alpha virt. eigenvalues -- 1.06159 1.06305 1.07393 1.07457 1.08517 Alpha virt. eigenvalues -- 1.08690 1.09623 1.10295 1.10854 1.11698 Alpha virt. eigenvalues -- 1.12220 1.12558 1.12796 1.15306 1.15642 Alpha virt. eigenvalues -- 1.15721 1.16472 1.17467 1.17755 1.18460 Alpha virt. eigenvalues -- 1.19241 1.19446 1.20216 1.21323 1.21671 Alpha virt. eigenvalues -- 1.22621 1.24130 1.24573 1.24949 1.25631 Alpha virt. eigenvalues -- 1.26520 1.26855 1.27248 1.28766 1.29567 Alpha virt. eigenvalues -- 1.29856 1.32055 1.32511 1.33173 1.33722 Alpha virt. eigenvalues -- 1.34611 1.35823 1.36694 1.36923 1.37685 Alpha virt. eigenvalues -- 1.38545 1.38909 1.40002 1.41820 1.42175 Alpha virt. eigenvalues -- 1.42864 1.43005 1.44729 1.45785 1.46557 Alpha virt. eigenvalues -- 1.47702 1.49297 1.49470 1.50813 1.51945 Alpha virt. eigenvalues -- 1.52108 1.52405 1.52730 1.54196 1.54516 Alpha virt. eigenvalues -- 1.55334 1.56540 1.56914 1.57466 1.58436 Alpha virt. eigenvalues -- 1.59134 1.59408 1.59724 1.60598 1.61461 Alpha virt. eigenvalues -- 1.62348 1.62786 1.63336 1.63946 1.65356 Alpha virt. eigenvalues -- 1.65732 1.66823 1.67951 1.68164 1.69754 Alpha virt. eigenvalues -- 1.70037 1.71049 1.72058 1.72434 1.73306 Alpha virt. eigenvalues -- 1.73351 1.74559 1.75465 1.75765 1.77964 Alpha virt. eigenvalues -- 1.78443 1.79401 1.80200 1.81381 1.81772 Alpha virt. eigenvalues -- 1.82451 1.83338 1.84627 1.85405 1.85723 Alpha virt. eigenvalues -- 1.86550 1.87869 1.88441 1.89454 1.90108 Alpha virt. eigenvalues -- 1.90617 1.91622 1.93038 1.94709 1.95524 Alpha virt. eigenvalues -- 1.96064 1.96738 1.97460 1.98863 2.01002 Alpha virt. eigenvalues -- 2.01689 2.02389 2.03641 2.04703 2.05938 Alpha virt. eigenvalues -- 2.06997 2.07765 2.08252 2.09513 2.10453 Alpha virt. eigenvalues -- 2.11282 2.12634 2.13659 2.14988 2.15526 Alpha virt. eigenvalues -- 2.16273 2.16958 2.17809 2.18884 2.19846 Alpha virt. eigenvalues -- 2.20630 2.21717 2.22697 2.23825 2.25139 Alpha virt. eigenvalues -- 2.27363 2.27694 2.28266 2.29703 2.30335 Alpha virt. eigenvalues -- 2.31818 2.32516 2.33047 2.35758 2.37822 Alpha virt. eigenvalues -- 2.38263 2.40521 2.41672 2.44528 2.45114 Alpha virt. eigenvalues -- 2.46689 2.47064 2.48126 2.48377 2.52789 Alpha virt. eigenvalues -- 2.54439 2.54831 2.56598 2.57123 2.59241 Alpha virt. eigenvalues -- 2.60361 2.61928 2.63312 2.65292 2.66490 Alpha virt. eigenvalues -- 2.67036 2.70120 2.70760 2.70863 2.73735 Alpha virt. eigenvalues -- 2.75526 2.77505 2.78814 2.83305 2.84614 Alpha virt. eigenvalues -- 2.86709 2.87908 2.89032 2.89992 2.92497 Alpha virt. eigenvalues -- 2.93518 2.96557 2.98287 2.99219 3.01506 Alpha virt. eigenvalues -- 3.02634 3.04225 3.04769 3.06337 3.07838 Alpha virt. eigenvalues -- 3.12496 3.14845 3.16237 3.19850 3.21480 Alpha virt. eigenvalues -- 3.22882 3.24248 3.25840 3.26778 3.28829 Alpha virt. eigenvalues -- 3.29355 3.31828 3.32957 3.34189 3.35128 Alpha virt. eigenvalues -- 3.36911 3.37744 3.39741 3.42183 3.43425 Alpha virt. eigenvalues -- 3.43661 3.44822 3.46239 3.46761 3.48114 Alpha virt. eigenvalues -- 3.49558 3.51656 3.52638 3.53483 3.53912 Alpha virt. eigenvalues -- 3.56607 3.57224 3.59298 3.60591 3.61740 Alpha virt. eigenvalues -- 3.63403 3.65407 3.66527 3.66710 3.67598 Alpha virt. eigenvalues -- 3.69113 3.69614 3.71363 3.72330 3.74598 Alpha virt. eigenvalues -- 3.74713 3.76142 3.76560 3.77802 3.80582 Alpha virt. eigenvalues -- 3.82115 3.83688 3.85888 3.86719 3.87230 Alpha virt. eigenvalues -- 3.89209 3.89323 3.91264 3.91769 3.95087 Alpha virt. eigenvalues -- 3.95734 3.96391 3.98839 3.99242 4.00376 Alpha virt. eigenvalues -- 4.01973 4.02056 4.03943 4.04563 4.06084 Alpha virt. eigenvalues -- 4.06314 4.07641 4.08132 4.09658 4.11433 Alpha virt. eigenvalues -- 4.11848 4.14397 4.16503 4.16746 4.18599 Alpha virt. eigenvalues -- 4.21213 4.21523 4.23570 4.23844 4.25015 Alpha virt. eigenvalues -- 4.28707 4.31803 4.32779 4.35259 4.37357 Alpha virt. eigenvalues -- 4.37921 4.39131 4.41210 4.42295 4.42853 Alpha virt. eigenvalues -- 4.43888 4.45739 4.47235 4.49241 4.51430 Alpha virt. eigenvalues -- 4.51670 4.52826 4.55736 4.56127 4.57670 Alpha virt. eigenvalues -- 4.58533 4.60707 4.61483 4.62150 4.63307 Alpha virt. eigenvalues -- 4.64826 4.65838 4.66548 4.69919 4.70586 Alpha virt. eigenvalues -- 4.75651 4.75857 4.79133 4.80746 4.82030 Alpha virt. eigenvalues -- 4.83718 4.85523 4.86956 4.87705 4.88963 Alpha virt. eigenvalues -- 4.90048 4.92258 4.94339 4.95893 4.97663 Alpha virt. eigenvalues -- 5.00044 5.00320 5.02744 5.04133 5.05919 Alpha virt. eigenvalues -- 5.08395 5.10321 5.11068 5.11791 5.13434 Alpha virt. eigenvalues -- 5.14476 5.14876 5.16807 5.16975 5.18980 Alpha virt. eigenvalues -- 5.19859 5.22282 5.23709 5.25064 5.27566 Alpha virt. eigenvalues -- 5.29382 5.30987 5.33861 5.35988 5.37382 Alpha virt. eigenvalues -- 5.38441 5.41092 5.42104 5.44957 5.48915 Alpha virt. eigenvalues -- 5.50567 5.51521 5.55427 5.58249 5.59231 Alpha virt. eigenvalues -- 5.61974 5.62796 5.64543 5.67416 5.68770 Alpha virt. eigenvalues -- 5.73333 5.82946 5.85398 5.85714 5.87140 Alpha virt. eigenvalues -- 5.90109 5.92003 5.93369 5.96360 5.98230 Alpha virt. eigenvalues -- 6.00849 6.02367 6.04831 6.07690 6.11711 Alpha virt. eigenvalues -- 6.18549 6.20223 6.24979 6.26906 6.31991 Alpha virt. eigenvalues -- 6.34370 6.35770 6.39454 6.42101 6.43839 Alpha virt. eigenvalues -- 6.49846 6.50455 6.51651 6.55001 6.55411 Alpha virt. eigenvalues -- 6.57392 6.60550 6.63517 6.64809 6.65515 Alpha virt. eigenvalues -- 6.69383 6.72028 6.73740 6.75944 6.78469 Alpha virt. eigenvalues -- 6.83052 6.84788 6.87018 6.92953 6.94616 Alpha virt. eigenvalues -- 6.96800 6.99158 7.01794 7.03468 7.04616 Alpha virt. eigenvalues -- 7.05161 7.12894 7.14233 7.17979 7.19612 Alpha virt. eigenvalues -- 7.22815 7.24745 7.28944 7.32499 7.37933 Alpha virt. eigenvalues -- 7.42737 7.48124 7.50819 7.65635 7.75907 Alpha virt. eigenvalues -- 7.79339 7.82736 7.99155 8.25833 8.33675 Alpha virt. eigenvalues -- 8.39610 13.76917 15.24628 15.44547 15.58439 Alpha virt. eigenvalues -- 17.31726 17.48696 17.71455 18.33608 19.36453 Beta occ. eigenvalues -- -19.37441 -19.31428 -19.30853 -19.29963 -10.36835 Beta occ. eigenvalues -- -10.35036 -10.30227 -10.29766 -10.27854 -1.29056 Beta occ. eigenvalues -- -1.23057 -1.01610 -0.97166 -0.88978 -0.85139 Beta occ. eigenvalues -- -0.80500 -0.70985 -0.69479 -0.62767 -0.60970 Beta occ. eigenvalues -- -0.59433 -0.58092 -0.56063 -0.54767 -0.51346 Beta occ. eigenvalues -- -0.51018 -0.49793 -0.48408 -0.47947 -0.47164 Beta occ. eigenvalues -- -0.45410 -0.43601 -0.42544 -0.37795 -0.35851 Beta occ. eigenvalues -- -0.35475 Beta virt. eigenvalues -- -0.04675 0.02452 0.03440 0.03512 0.04425 Beta virt. eigenvalues -- 0.05303 0.05354 0.05908 0.06682 0.07440 Beta virt. eigenvalues -- 0.07743 0.08378 0.08633 0.10435 0.10729 Beta virt. eigenvalues -- 0.11232 0.11389 0.12015 0.12560 0.13065 Beta virt. eigenvalues -- 0.13210 0.13619 0.14172 0.14545 0.14946 Beta virt. eigenvalues -- 0.15277 0.16134 0.16566 0.17040 0.17519 Beta virt. eigenvalues -- 0.17879 0.18377 0.18535 0.19883 0.20034 Beta virt. eigenvalues -- 0.20691 0.21004 0.21655 0.22144 0.22946 Beta virt. eigenvalues -- 0.23067 0.23637 0.24293 0.24525 0.24803 Beta virt. eigenvalues -- 0.25800 0.25885 0.27175 0.27590 0.27999 Beta virt. eigenvalues -- 0.28457 0.28835 0.29364 0.29717 0.30306 Beta virt. eigenvalues -- 0.30339 0.30715 0.31180 0.31708 0.32062 Beta virt. eigenvalues -- 0.32190 0.33368 0.33590 0.34582 0.34681 Beta virt. eigenvalues -- 0.35567 0.36249 0.36579 0.37034 0.37529 Beta virt. eigenvalues -- 0.37785 0.37939 0.38787 0.39128 0.39514 Beta virt. eigenvalues -- 0.39935 0.40359 0.40760 0.41900 0.42152 Beta virt. eigenvalues -- 0.43091 0.43515 0.43922 0.44211 0.44569 Beta virt. eigenvalues -- 0.45208 0.45712 0.45806 0.45989 0.46261 Beta virt. eigenvalues -- 0.47027 0.48252 0.48405 0.49040 0.49352 Beta virt. eigenvalues -- 0.50009 0.50343 0.51328 0.51789 0.52096 Beta virt. eigenvalues -- 0.52578 0.53056 0.53169 0.53437 0.54843 Beta virt. eigenvalues -- 0.54903 0.55693 0.56028 0.57462 0.57783 Beta virt. eigenvalues -- 0.58233 0.58693 0.58994 0.59647 0.60744 Beta virt. eigenvalues -- 0.61094 0.62081 0.63045 0.63985 0.64473 Beta virt. eigenvalues -- 0.64644 0.65519 0.66791 0.67451 0.68028 Beta virt. eigenvalues -- 0.68551 0.70085 0.71087 0.71235 0.72145 Beta virt. eigenvalues -- 0.72850 0.73648 0.74685 0.75169 0.75343 Beta virt. eigenvalues -- 0.76747 0.77459 0.78028 0.78624 0.79444 Beta virt. eigenvalues -- 0.79564 0.80763 0.80837 0.81421 0.81970 Beta virt. eigenvalues -- 0.83073 0.83581 0.84564 0.85233 0.85792 Beta virt. eigenvalues -- 0.86477 0.86897 0.87753 0.88050 0.88761 Beta virt. eigenvalues -- 0.89518 0.90266 0.90434 0.91247 0.91352 Beta virt. eigenvalues -- 0.92125 0.93120 0.94268 0.94472 0.94973 Beta virt. eigenvalues -- 0.95653 0.95730 0.96414 0.97286 0.97770 Beta virt. eigenvalues -- 0.98338 0.98595 0.99882 1.01112 1.02058 Beta virt. eigenvalues -- 1.02235 1.03142 1.03816 1.03970 1.04877 Beta virt. eigenvalues -- 1.06039 1.06321 1.06475 1.07420 1.07650 Beta virt. eigenvalues -- 1.08578 1.08834 1.09732 1.10330 1.10904 Beta virt. eigenvalues -- 1.11744 1.12295 1.12619 1.12830 1.15357 Beta virt. eigenvalues -- 1.15702 1.15791 1.16526 1.17574 1.17834 Beta virt. eigenvalues -- 1.18490 1.19262 1.19521 1.20234 1.21349 Beta virt. eigenvalues -- 1.21739 1.22624 1.24160 1.24641 1.24973 Beta virt. eigenvalues -- 1.25672 1.26578 1.26898 1.27394 1.28844 Beta virt. eigenvalues -- 1.29605 1.29906 1.32088 1.32554 1.33267 Beta virt. eigenvalues -- 1.33819 1.34877 1.35937 1.36806 1.36952 Beta virt. eigenvalues -- 1.37711 1.38575 1.39010 1.40058 1.41849 Beta virt. eigenvalues -- 1.42194 1.42966 1.43221 1.44821 1.45960 Beta virt. eigenvalues -- 1.46614 1.47800 1.49466 1.49603 1.50916 Beta virt. eigenvalues -- 1.52011 1.52155 1.52533 1.52759 1.54264 Beta virt. eigenvalues -- 1.54651 1.55365 1.56596 1.57013 1.57589 Beta virt. eigenvalues -- 1.58475 1.59151 1.59464 1.59790 1.60631 Beta virt. eigenvalues -- 1.61517 1.62415 1.62818 1.63390 1.63996 Beta virt. eigenvalues -- 1.65388 1.65793 1.66867 1.68021 1.68308 Beta virt. eigenvalues -- 1.69821 1.70080 1.71103 1.72082 1.72544 Beta virt. eigenvalues -- 1.73349 1.73639 1.74601 1.75521 1.75860 Beta virt. eigenvalues -- 1.78090 1.78638 1.79474 1.80283 1.81431 Beta virt. eigenvalues -- 1.81831 1.82507 1.83433 1.84778 1.85560 Beta virt. eigenvalues -- 1.85799 1.86700 1.87949 1.88559 1.89598 Beta virt. eigenvalues -- 1.90175 1.90754 1.91776 1.93175 1.94838 Beta virt. eigenvalues -- 1.95626 1.96176 1.96973 1.97755 1.99007 Beta virt. eigenvalues -- 2.01105 2.01830 2.02482 2.03754 2.04829 Beta virt. eigenvalues -- 2.06074 2.07314 2.07984 2.08375 2.09574 Beta virt. eigenvalues -- 2.10621 2.11466 2.12682 2.13846 2.15147 Beta virt. eigenvalues -- 2.15688 2.16910 2.17221 2.18082 2.19121 Beta virt. eigenvalues -- 2.19956 2.20812 2.21917 2.22907 2.24304 Beta virt. eigenvalues -- 2.25381 2.27488 2.28140 2.28451 2.30046 Beta virt. eigenvalues -- 2.30707 2.31958 2.32874 2.33464 2.36159 Beta virt. eigenvalues -- 2.38105 2.38690 2.40783 2.42265 2.44792 Beta virt. eigenvalues -- 2.45429 2.46880 2.47155 2.48283 2.48977 Beta virt. eigenvalues -- 2.53084 2.54596 2.54978 2.56822 2.57386 Beta virt. eigenvalues -- 2.59618 2.60655 2.62235 2.63699 2.65706 Beta virt. eigenvalues -- 2.66906 2.67259 2.70703 2.70894 2.71275 Beta virt. eigenvalues -- 2.74187 2.75848 2.77757 2.79041 2.83557 Beta virt. eigenvalues -- 2.84877 2.87034 2.88132 2.89364 2.90235 Beta virt. eigenvalues -- 2.92774 2.93835 2.96797 2.98549 2.99416 Beta virt. eigenvalues -- 3.01832 3.03070 3.04532 3.04907 3.06438 Beta virt. eigenvalues -- 3.08106 3.12738 3.14950 3.16344 3.19961 Beta virt. eigenvalues -- 3.21633 3.23054 3.24374 3.26006 3.27132 Beta virt. eigenvalues -- 3.28962 3.29736 3.32037 3.33065 3.34364 Beta virt. eigenvalues -- 3.35278 3.37618 3.38053 3.39881 3.42252 Beta virt. eigenvalues -- 3.43518 3.43835 3.44867 3.46444 3.46865 Beta virt. eigenvalues -- 3.48216 3.49718 3.51806 3.52714 3.53528 Beta virt. eigenvalues -- 3.54006 3.56693 3.57261 3.59389 3.60682 Beta virt. eigenvalues -- 3.61876 3.63574 3.65473 3.66602 3.66808 Beta virt. eigenvalues -- 3.67633 3.69144 3.69793 3.71393 3.72389 Beta virt. eigenvalues -- 3.74654 3.74737 3.76253 3.76655 3.77853 Beta virt. eigenvalues -- 3.80643 3.82151 3.83737 3.85906 3.86819 Beta virt. eigenvalues -- 3.87316 3.89283 3.89377 3.91341 3.91909 Beta virt. eigenvalues -- 3.95127 3.95794 3.96452 3.98895 3.99310 Beta virt. eigenvalues -- 4.00397 4.02056 4.02099 4.04024 4.04623 Beta virt. eigenvalues -- 4.06109 4.06394 4.07673 4.08163 4.09699 Beta virt. eigenvalues -- 4.11553 4.11939 4.14443 4.16534 4.16804 Beta virt. eigenvalues -- 4.18666 4.21318 4.21578 4.23642 4.23929 Beta virt. eigenvalues -- 4.25055 4.28784 4.31899 4.33004 4.35819 Beta virt. eigenvalues -- 4.37422 4.38112 4.39511 4.41280 4.42381 Beta virt. eigenvalues -- 4.42924 4.43927 4.45800 4.47261 4.49324 Beta virt. eigenvalues -- 4.51550 4.51936 4.52918 4.55972 4.56444 Beta virt. eigenvalues -- 4.57727 4.58889 4.60844 4.61626 4.62328 Beta virt. eigenvalues -- 4.63761 4.65215 4.66106 4.66761 4.70062 Beta virt. eigenvalues -- 4.71698 4.75709 4.75887 4.79464 4.80907 Beta virt. eigenvalues -- 4.82392 4.83796 4.85915 4.87089 4.87828 Beta virt. eigenvalues -- 4.89058 4.90650 4.92477 4.95014 4.96185 Beta virt. eigenvalues -- 4.97723 5.00295 5.00442 5.02912 5.04182 Beta virt. eigenvalues -- 5.05946 5.08524 5.10382 5.11111 5.11830 Beta virt. eigenvalues -- 5.13494 5.14634 5.14918 5.16846 5.17392 Beta virt. eigenvalues -- 5.19024 5.19896 5.22312 5.23760 5.25174 Beta virt. eigenvalues -- 5.27617 5.29508 5.31065 5.33924 5.36042 Beta virt. eigenvalues -- 5.37456 5.38562 5.41170 5.42147 5.45082 Beta virt. eigenvalues -- 5.49025 5.50622 5.51571 5.55467 5.58284 Beta virt. eigenvalues -- 5.59315 5.62070 5.62878 5.64612 5.67486 Beta virt. eigenvalues -- 5.68804 5.74109 5.83024 5.85436 5.85823 Beta virt. eigenvalues -- 5.87182 5.90382 5.92046 5.93473 5.96430 Beta virt. eigenvalues -- 5.98512 6.02196 6.03185 6.05147 6.08622 Beta virt. eigenvalues -- 6.12143 6.19139 6.20628 6.25773 6.27979 Beta virt. eigenvalues -- 6.33789 6.35473 6.36886 6.40170 6.42940 Beta virt. eigenvalues -- 6.45069 6.50550 6.51148 6.51969 6.55252 Beta virt. eigenvalues -- 6.55634 6.58609 6.61445 6.65099 6.66209 Beta virt. eigenvalues -- 6.67278 6.70495 6.73073 6.74279 6.77320 Beta virt. eigenvalues -- 6.79360 6.83464 6.89290 6.89989 6.95167 Beta virt. eigenvalues -- 6.95908 6.98548 7.00448 7.03556 7.04067 Beta virt. eigenvalues -- 7.05233 7.06241 7.13148 7.15155 7.19682 Beta virt. eigenvalues -- 7.22402 7.23801 7.25867 7.29996 7.34644 Beta virt. eigenvalues -- 7.38868 7.43882 7.50559 7.51229 7.65769 Beta virt. eigenvalues -- 7.76164 7.80151 7.83005 8.00614 8.25956 Beta virt. eigenvalues -- 8.34712 8.39681 13.79421 15.25008 15.44816 Beta virt. eigenvalues -- 15.59325 17.31734 17.48717 17.71445 18.33644 Beta virt. eigenvalues -- 19.36486 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.378566 0.392290 -0.010072 -0.003719 0.008430 -0.000630 2 C 0.392290 6.374268 0.415282 0.424076 -0.375784 -0.163261 3 H -0.010072 0.415282 0.394020 -0.003235 -0.041801 -0.009864 4 H -0.003719 0.424076 -0.003235 0.362148 -0.007084 -0.015066 5 C 0.008430 -0.375784 -0.041801 -0.007084 5.975919 0.322323 6 H -0.000630 -0.163261 -0.009864 -0.015066 0.322323 0.505367 7 C -0.004244 0.131561 -0.018413 0.006095 -0.107946 -0.053461 8 H 0.001561 -0.071776 -0.040750 -0.003589 0.030579 0.014904 9 H -0.017117 -0.002251 0.009662 0.000066 -0.084659 0.002081 10 C -0.001270 -0.022434 0.008611 -0.001558 0.078331 0.021425 11 H 0.000233 0.009035 0.000293 -0.000010 0.029999 -0.026692 12 C 0.000367 -0.010886 -0.000273 0.000201 -0.036471 0.010641 13 H -0.000191 0.000770 0.000688 0.000084 0.002327 0.000288 14 H 0.000580 -0.000562 -0.000392 0.000002 0.000980 0.000691 15 H 0.000022 0.000330 0.000045 -0.000018 -0.004474 -0.000224 16 O -0.008245 0.068268 0.014323 -0.009386 -0.279525 0.026347 17 O 0.005336 0.011727 0.010732 0.002651 -0.069690 -0.002983 18 H -0.000599 0.000782 -0.001831 0.000180 0.021697 0.000082 19 O 0.000646 0.006825 0.000406 0.000383 0.027865 -0.009922 20 O 0.000493 0.001700 0.000002 -0.000268 0.008985 0.002842 7 8 9 10 11 12 1 H -0.004244 0.001561 -0.017117 -0.001270 0.000233 0.000367 2 C 0.131561 -0.071776 -0.002251 -0.022434 0.009035 -0.010886 3 H -0.018413 -0.040750 0.009662 0.008611 0.000293 -0.000273 4 H 0.006095 -0.003589 0.000066 -0.001558 -0.000010 0.000201 5 C -0.107946 0.030579 -0.084659 0.078331 0.029999 -0.036471 6 H -0.053461 0.014904 0.002081 0.021425 -0.026692 0.010641 7 C 5.973190 0.326372 0.212657 -0.194877 -0.062925 0.140937 8 H 0.326372 0.792451 -0.105996 -0.003819 0.012737 -0.074180 9 H 0.212657 -0.105996 0.652414 -0.089763 0.003433 -0.028327 10 C -0.194877 -0.003819 -0.089763 6.133804 0.314853 -0.393844 11 H -0.062925 0.012737 0.003433 0.314853 0.532686 -0.153923 12 C 0.140937 -0.074180 -0.028327 -0.393844 -0.153923 6.380774 13 H -0.022628 -0.043428 0.006021 -0.050687 -0.007720 0.413757 14 H 0.004429 0.002273 -0.004115 -0.001687 -0.000021 0.398543 15 H 0.007153 -0.001805 -0.001289 -0.020603 -0.018592 0.433658 16 O 0.009053 0.005538 -0.006465 0.039023 -0.009305 0.003544 17 O -0.038203 -0.015742 0.003192 0.009675 0.000622 0.003074 18 H -0.010979 -0.005792 0.005289 -0.012527 0.001807 0.003053 19 O 0.002282 0.002838 -0.011921 -0.230088 0.047913 0.068064 20 O -0.047645 -0.026112 0.011103 -0.081734 -0.006643 0.033544 13 14 15 16 17 18 1 H -0.000191 0.000580 0.000022 -0.008245 0.005336 -0.000599 2 C 0.000770 -0.000562 0.000330 0.068268 0.011727 0.000782 3 H 0.000688 -0.000392 0.000045 0.014323 0.010732 -0.001831 4 H 0.000084 0.000002 -0.000018 -0.009386 0.002651 0.000180 5 C 0.002327 0.000980 -0.004474 -0.279525 -0.069690 0.021697 6 H 0.000288 0.000691 -0.000224 0.026347 -0.002983 0.000082 7 C -0.022628 0.004429 0.007153 0.009053 -0.038203 -0.010979 8 H -0.043428 0.002273 -0.001805 0.005538 -0.015742 -0.005792 9 H 0.006021 -0.004115 -0.001289 -0.006465 0.003192 0.005289 10 C -0.050687 -0.001687 -0.020603 0.039023 0.009675 -0.012527 11 H -0.007720 -0.000021 -0.018592 -0.009305 0.000622 0.001807 12 C 0.413757 0.398543 0.433658 0.003544 0.003074 0.003053 13 H 0.419321 -0.013384 -0.009714 -0.000350 0.000926 0.001358 14 H -0.013384 0.355852 -0.000754 0.000510 0.000106 -0.000025 15 H -0.009714 -0.000754 0.372882 0.000752 -0.000022 0.000081 16 O -0.000350 0.000510 0.000752 8.855982 -0.222617 0.031732 17 O 0.000926 0.000106 -0.000022 -0.222617 8.544395 0.168269 18 H 0.001358 -0.000025 0.000081 0.031732 0.168269 0.547856 19 O 0.017465 -0.005106 -0.009637 -0.035663 0.002807 0.001171 20 O 0.025797 -0.001694 0.005612 0.007197 -0.015294 0.003813 19 20 1 H 0.000646 0.000493 2 C 0.006825 0.001700 3 H 0.000406 0.000002 4 H 0.000383 -0.000268 5 C 0.027865 0.008985 6 H -0.009922 0.002842 7 C 0.002282 -0.047645 8 H 0.002838 -0.026112 9 H -0.011921 0.011103 10 C -0.230088 -0.081734 11 H 0.047913 -0.006643 12 C 0.068064 0.033544 13 H 0.017465 0.025797 14 H -0.005106 -0.001694 15 H -0.009637 0.005612 16 O -0.035663 0.007197 17 O 0.002807 -0.015294 18 H 0.001171 0.003813 19 O 8.636881 -0.303136 20 O -0.303136 8.795722 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H -0.000761 0.000878 -0.000014 0.000076 -0.001007 0.000194 2 C 0.000878 -0.003569 -0.000537 0.001408 0.005512 -0.001250 3 H -0.000014 -0.000537 0.000378 -0.000361 -0.000599 0.000136 4 H 0.000076 0.001408 -0.000361 0.001588 0.000388 -0.001199 5 C -0.001007 0.005512 -0.000599 0.000388 0.005812 -0.005994 6 H 0.000194 -0.001250 0.000136 -0.001199 -0.005994 0.004346 7 C 0.000814 -0.001594 0.000337 -0.000628 0.000792 0.001525 8 H 0.000522 -0.002260 -0.001066 0.000530 0.009706 -0.001428 9 H -0.000474 -0.002012 0.000760 -0.000949 -0.011128 0.004016 10 C -0.000228 0.002925 0.000214 -0.000105 -0.004991 0.001834 11 H 0.000018 0.000508 -0.000041 0.000014 0.003236 -0.002018 12 C 0.000042 0.000971 0.000147 -0.000014 0.001571 0.000084 13 H 0.000022 0.000320 0.000092 -0.000026 -0.000391 0.000096 14 H -0.000022 -0.000177 -0.000034 0.000003 0.000339 -0.000165 15 H 0.000002 0.000044 0.000010 0.000002 -0.000319 0.000037 16 O 0.000086 0.000158 -0.000064 0.000275 -0.000467 0.001051 17 O -0.000068 0.000104 0.000559 -0.000802 -0.001350 0.000715 18 H 0.000017 0.000055 -0.000168 0.000125 0.000851 -0.000563 19 O -0.000079 -0.000988 -0.000166 0.000256 -0.002269 -0.003484 20 O -0.000028 -0.000697 0.000181 -0.000222 -0.000743 0.001222 7 8 9 10 11 12 1 H 0.000814 0.000522 -0.000474 -0.000228 0.000018 0.000042 2 C -0.001594 -0.002260 -0.002012 0.002925 0.000508 0.000971 3 H 0.000337 -0.001066 0.000760 0.000214 -0.000041 0.000147 4 H -0.000628 0.000530 -0.000949 -0.000105 0.000014 -0.000014 5 C 0.000792 0.009706 -0.011128 -0.004991 0.003236 0.001571 6 H 0.001525 -0.001428 0.004016 0.001834 -0.002018 0.000084 7 C 0.017823 0.002029 -0.012081 0.004024 -0.002996 0.002300 8 H 0.002029 0.030303 -0.027394 -0.008687 0.004025 0.000554 9 H -0.012081 -0.027394 0.035694 0.008838 -0.005516 0.004550 10 C 0.004024 -0.008687 0.008838 -0.044268 -0.007455 0.017665 11 H -0.002996 0.004025 -0.005516 -0.007455 0.015640 -0.002924 12 C 0.002300 0.000554 0.004550 0.017665 -0.002924 -0.004005 13 H 0.001444 -0.002590 0.003251 0.006161 -0.002158 -0.005453 14 H -0.001890 0.000985 -0.002643 -0.003149 0.003337 0.005005 15 H 0.001268 -0.000701 0.000952 -0.003750 -0.003852 0.002903 16 O -0.000302 -0.002219 0.001920 0.000235 -0.001815 0.000008 17 O 0.000552 -0.001054 0.000948 -0.000300 0.000142 -0.000316 18 H 0.000759 0.001562 -0.000713 -0.000895 0.000187 -0.000410 19 O 0.008004 0.005017 -0.003828 -0.019041 0.000996 -0.002579 20 O -0.007307 -0.009537 0.003632 0.041194 0.002786 -0.014506 13 14 15 16 17 18 1 H 0.000022 -0.000022 0.000002 0.000086 -0.000068 0.000017 2 C 0.000320 -0.000177 0.000044 0.000158 0.000104 0.000055 3 H 0.000092 -0.000034 0.000010 -0.000064 0.000559 -0.000168 4 H -0.000026 0.000003 0.000002 0.000275 -0.000802 0.000125 5 C -0.000391 0.000339 -0.000319 -0.000467 -0.001350 0.000851 6 H 0.000096 -0.000165 0.000037 0.001051 0.000715 -0.000563 7 C 0.001444 -0.001890 0.001268 -0.000302 0.000552 0.000759 8 H -0.002590 0.000985 -0.000701 -0.002219 -0.001054 0.001562 9 H 0.003251 -0.002643 0.000952 0.001920 0.000948 -0.000713 10 C 0.006161 -0.003149 -0.003750 0.000235 -0.000300 -0.000895 11 H -0.002158 0.003337 -0.003852 -0.001815 0.000142 0.000187 12 C -0.005453 0.005005 0.002903 0.000008 -0.000316 -0.000410 13 H -0.001854 0.001706 0.000978 0.000096 0.000005 -0.000188 14 H 0.001706 -0.002126 -0.001686 -0.000047 0.000011 0.000048 15 H 0.000978 -0.001686 0.004246 0.000121 -0.000032 -0.000025 16 O 0.000096 -0.000047 0.000121 0.011070 -0.002299 -0.000793 17 O 0.000005 0.000011 -0.000032 -0.002299 0.015062 0.002709 18 H -0.000188 0.000048 -0.000025 -0.000793 0.002709 -0.006460 19 O 0.001672 -0.001261 0.004007 -0.008365 0.000461 0.004211 20 O -0.006202 0.002093 -0.003742 0.008009 -0.000387 -0.007515 19 20 1 H -0.000079 -0.000028 2 C -0.000988 -0.000697 3 H -0.000166 0.000181 4 H 0.000256 -0.000222 5 C -0.002269 -0.000743 6 H -0.003484 0.001222 7 C 0.008004 -0.007307 8 H 0.005017 -0.009537 9 H -0.003828 0.003632 10 C -0.019041 0.041194 11 H 0.000996 0.002786 12 C -0.002579 -0.014506 13 H 0.001672 -0.006202 14 H -0.001261 0.002093 15 H 0.004007 -0.003742 16 O -0.008365 0.008009 17 O 0.000461 -0.000387 18 H 0.004211 -0.007515 19 O 0.531828 -0.180625 20 O -0.180625 0.819816 Mulliken charges and spin densities: 1 2 1 H 0.257563 -0.000012 2 C -1.189960 -0.000201 3 H 0.272567 -0.000235 4 H 0.248045 0.000359 5 C 0.499999 -0.001053 6 H 0.375112 -0.000845 7 C -0.252407 0.014871 8 H 0.203737 -0.001702 9 H 0.445985 -0.002178 10 C 0.499168 -0.009780 11 H 0.332220 0.002114 12 C -1.192252 0.005595 13 H 0.259302 -0.003019 14 H 0.263774 0.000326 15 H 0.246597 0.000463 16 O -0.490715 0.006658 17 O -0.398962 0.014659 18 H 0.244583 -0.007208 19 O -0.210072 0.333766 20 O -0.414283 0.647422 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.411785 -0.000089 5 C 0.875111 -0.001898 7 C 0.397315 0.010991 10 C 0.831388 -0.007666 12 C -0.422579 0.003364 16 O -0.490715 0.006658 17 O -0.154380 0.007452 19 O -0.210072 0.333766 20 O -0.414283 0.647422 Electronic spatial extent (au): = 1318.9932 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4549 Y= -4.0218 Z= -0.0044 Tot= 4.2769 Quadrupole moment (field-independent basis, Debye-Ang): XX= -55.6916 YY= -55.1928 ZZ= -54.5910 XY= 0.1968 XZ= 0.7854 YZ= -1.7441 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.5331 YY= -0.0343 ZZ= 0.5675 XY= 0.1968 XZ= 0.7854 YZ= -1.7441 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 10.0446 YYY= 10.2404 ZZZ= 1.8105 XYY= 1.1442 XXY= -9.1341 XXZ= 2.7284 XZZ= 1.5270 YZZ= 3.1298 YYZ= -0.4720 XYZ= 1.0941 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1022.5398 YYYY= -455.8004 ZZZZ= -155.5621 XXXY= 5.1330 XXXZ= -1.1887 YYYX= -4.9974 YYYZ= -4.2792 ZZZX= 0.3846 ZZZY= -8.9156 XXYY= -269.5736 XXZZ= -202.3735 YYZZ= -105.9016 XXYZ= -1.6557 YYXZ= 0.6356 ZZXY= 0.2210 N-N= 5.139728252794D+02 E-N=-2.194846141195D+03 KE= 4.950161997459D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) -0.00003 -0.14676 -0.05237 -0.04895 2 C(13) 0.00097 1.09608 0.39111 0.36561 3 H(1) -0.00002 -0.09607 -0.03428 -0.03205 4 H(1) 0.00004 0.19040 0.06794 0.06351 5 C(13) -0.00072 -0.81082 -0.28932 -0.27046 6 H(1) 0.00002 0.07499 0.02676 0.02501 7 C(13) 0.00130 1.45834 0.52037 0.48645 8 H(1) -0.00024 -1.06026 -0.37833 -0.35367 9 H(1) -0.00048 -2.13739 -0.76267 -0.71296 10 C(13) -0.01069 -12.01870 -4.28857 -4.00901 11 H(1) -0.00014 -0.61544 -0.21960 -0.20529 12 C(13) 0.00696 7.81978 2.79029 2.60840 13 H(1) -0.00010 -0.43508 -0.15525 -0.14513 14 H(1) -0.00032 -1.43916 -0.51353 -0.48005 15 H(1) -0.00029 -1.28998 -0.46030 -0.43029 16 O(17) 0.00192 -1.16129 -0.41438 -0.38736 17 O(17) -0.00461 2.79543 0.99748 0.93245 18 H(1) -0.00146 -6.52571 -2.32853 -2.17674 19 O(17) 0.04425 -26.82299 -9.57111 -8.94718 20 O(17) 0.04013 -24.32879 -8.68112 -8.11521 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.000552 0.000532 -0.001085 2 Atom 0.002373 -0.000634 -0.001739 3 Atom 0.001638 -0.000537 -0.001101 4 Atom 0.001499 -0.000472 -0.001028 5 Atom 0.003497 0.000136 -0.003633 6 Atom 0.001147 0.000445 -0.001591 7 Atom 0.007131 -0.000806 -0.006325 8 Atom -0.002054 0.004594 -0.002540 9 Atom -0.001993 0.005215 -0.003222 10 Atom -0.007193 0.015967 -0.008775 11 Atom -0.007210 0.010945 -0.003735 12 Atom -0.000237 0.001243 -0.001007 13 Atom -0.004344 0.006207 -0.001863 14 Atom -0.002898 0.006131 -0.003233 15 Atom 0.003998 0.001738 -0.005736 16 Atom 0.045950 -0.020995 -0.024955 17 Atom 0.076801 -0.038945 -0.037856 18 Atom 0.033895 -0.015676 -0.018218 19 Atom 1.738667 -0.830279 -0.908388 20 Atom 2.738719 -1.365278 -1.373441 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.001586 0.000182 0.000201 2 Atom 0.002447 0.001074 0.000349 3 Atom 0.001736 0.001091 0.000549 4 Atom 0.001197 -0.000186 -0.000047 5 Atom 0.004961 -0.000968 -0.000651 6 Atom 0.003255 -0.001898 -0.001828 7 Atom 0.010798 0.013946 0.004421 8 Atom 0.008768 0.004714 0.005936 9 Atom 0.002707 0.000865 0.001378 10 Atom 0.002265 -0.001119 -0.000472 11 Atom 0.001748 -0.000923 -0.010870 12 Atom -0.014711 -0.016575 0.010300 13 Atom -0.007275 -0.003468 0.005195 14 Atom -0.002223 -0.000764 0.000531 15 Atom -0.007700 0.001049 -0.000493 16 Atom 0.014152 -0.008178 -0.000357 17 Atom 0.000723 0.000254 -0.000820 18 Atom -0.004596 0.001084 -0.002310 19 Atom -0.248390 -0.278829 0.040185 20 Atom -0.353570 -0.422757 0.058283 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0011 -0.592 -0.211 -0.198 0.0832 -0.1996 0.9763 1 H(1) Bbb -0.0010 -0.555 -0.198 -0.185 0.7027 -0.6829 -0.1995 Bcc 0.0022 1.147 0.409 0.383 0.7066 0.7027 0.0834 Baa -0.0022 -0.295 -0.105 -0.098 -0.4707 0.5915 0.6547 2 C(13) Bbb -0.0018 -0.236 -0.084 -0.079 0.1966 -0.6531 0.7313 Bcc 0.0040 0.531 0.189 0.177 0.8601 0.4729 0.1911 Baa -0.0015 -0.817 -0.292 -0.273 -0.5379 0.6298 0.5604 3 H(1) Bbb -0.0014 -0.765 -0.273 -0.255 0.0774 -0.6250 0.7768 Bcc 0.0030 1.582 0.564 0.528 0.8395 0.4612 0.2875 Baa -0.0011 -0.573 -0.205 -0.191 0.3354 -0.6097 0.7182 4 H(1) Bbb -0.0010 -0.534 -0.191 -0.178 -0.2685 0.6689 0.6932 Bcc 0.0021 1.107 0.395 0.369 0.9030 0.4253 -0.0606 Baa -0.0038 -0.505 -0.180 -0.168 0.1455 -0.0199 0.9892 5 C(13) Bbb -0.0034 -0.459 -0.164 -0.153 -0.5707 0.8150 0.1003 Bcc 0.0072 0.964 0.344 0.321 0.8082 0.5791 -0.1072 Baa -0.0027 -1.422 -0.508 -0.474 -0.0298 0.5294 0.8479 6 H(1) Bbb -0.0024 -1.302 -0.465 -0.434 0.7237 -0.5736 0.3836 Bcc 0.0051 2.724 0.972 0.909 0.6894 0.6251 -0.3660 Baa -0.0155 -2.075 -0.740 -0.692 -0.5793 0.1875 0.7933 7 C(13) Bbb -0.0063 -0.846 -0.302 -0.282 -0.2764 0.8703 -0.4075 Bcc 0.0218 2.921 1.042 0.974 0.7668 0.4554 0.4523 Baa -0.0082 -4.377 -1.562 -1.460 0.8488 -0.4939 -0.1888 8 H(1) Bbb -0.0059 -3.140 -1.120 -1.047 -0.0642 -0.4507 0.8904 Bcc 0.0141 7.517 2.682 2.508 0.5248 0.7436 0.4142 Baa -0.0037 -1.958 -0.699 -0.653 -0.4635 0.0037 0.8861 9 H(1) Bbb -0.0027 -1.446 -0.516 -0.482 0.8268 -0.3579 0.4340 Bcc 0.0064 3.403 1.214 1.135 0.3187 0.9338 0.1628 Baa -0.0094 -1.257 -0.449 -0.419 0.4784 -0.0264 0.8777 10 C(13) Bbb -0.0068 -0.917 -0.327 -0.306 0.8727 -0.0966 -0.4786 Bcc 0.0162 2.174 0.776 0.725 0.0975 0.9950 -0.0232 Baa -0.0095 -5.075 -1.811 -1.693 -0.0023 0.4694 0.8830 11 H(1) Bbb -0.0074 -3.933 -1.403 -1.312 0.9966 -0.0711 0.0404 Bcc 0.0169 9.008 3.214 3.005 0.0818 0.8801 -0.4677 Baa -0.0180 -2.421 -0.864 -0.808 0.7670 0.2755 0.5795 12 C(13) Bbb -0.0098 -1.315 -0.469 -0.439 0.1700 0.7837 -0.5975 Bcc 0.0278 3.737 1.333 1.246 0.6188 -0.5568 -0.5542 Baa -0.0082 -4.365 -1.558 -1.456 0.9028 0.3947 0.1710 13 H(1) Bbb -0.0044 -2.350 -0.839 -0.784 0.0171 -0.4302 0.9026 Bcc 0.0126 6.715 2.396 2.240 -0.4298 0.8119 0.3951 Baa -0.0040 -2.120 -0.757 -0.707 0.7347 0.1266 0.6665 14 H(1) Bbb -0.0027 -1.453 -0.518 -0.485 -0.6381 -0.2047 0.7422 Bcc 0.0067 3.573 1.275 1.192 -0.2304 0.9706 0.0696 Baa -0.0059 -3.153 -1.125 -1.052 -0.2442 -0.1845 0.9520 15 H(1) Bbb -0.0048 -2.570 -0.917 -0.857 0.6075 0.7361 0.2985 Bcc 0.0107 5.723 2.042 1.909 0.7558 -0.6512 0.0677 Baa -0.0265 1.914 0.683 0.638 0.1814 -0.4121 0.8929 16 O(17) Bbb -0.0232 1.682 0.600 0.561 -0.1303 0.8899 0.4372 Bcc 0.0497 -3.596 -1.283 -1.199 0.9747 0.1957 -0.1077 Baa -0.0394 2.850 1.017 0.951 -0.0065 0.8813 0.4724 17 O(17) Bbb -0.0374 2.707 0.966 0.903 0.0010 -0.4724 0.8814 Bcc 0.0768 -5.558 -1.983 -1.854 1.0000 0.0062 0.0022 Baa -0.0196 -10.470 -3.736 -3.492 0.0283 0.5292 0.8480 18 H(1) Bbb -0.0147 -7.857 -2.803 -2.621 0.0915 0.8434 -0.5294 Bcc 0.0343 18.327 6.539 6.113 0.9954 -0.0926 0.0246 Baa -0.9398 68.002 24.265 22.683 0.0872 -0.1628 0.9828 19 O(17) Bbb -0.8520 61.650 21.998 20.564 0.1106 0.9820 0.1529 Bcc 1.7918 -129.653 -46.263 -43.247 0.9900 -0.0954 -0.1037 Baa -1.4306 103.515 36.937 34.529 0.0401 -0.5359 0.8433 20 O(17) Bbb -1.3818 99.985 35.677 33.352 0.1262 0.8400 0.5278 Bcc 2.8124 -203.500 -72.614 -67.880 0.9912 -0.0853 -0.1013 --------------------------------------------------------------------------------- 1\1\GINC-NODE358\FOpt\UwB97XD\Aug-CC-pVTZ\C5H11O4(2)\ROOT\11-Aug-2017\ 0\\# opt freq int=ultrafine wb97xd/aug-cc-pvtz\\Titel\\0,2\H,-2.420292 7305,-2.2527138939,-0.4374810946\C,-2.4811912932,-1.1693023916,-0.3315 494451\H,-2.5424529974,-0.7263099602,-1.324115095\H,-3.3904128125,-0.9 2354326,0.2141378569\C,-1.2673111159,-0.6432106693,0.414835157\H,-1.22 66450662,-1.0965681404,1.4099222085\C,0.0335579902,-0.9425604887,-0.32 45923377\H,0.0331559827,-0.4477114731,-1.2966279362\H,0.0676260019,-2. 0155582641,-0.5224474001\C,1.3088242217,-0.5862730939,0.4183988422\H,1 .2569642002,-0.9191612498,1.4557528363\C,2.5613433103,-1.1116411961,-0 .252957871\H,2.6226159615,-0.7440451397,-1.2764113091\H,2.5368271328,- 2.2004098056,-0.2744660988\H,3.4515561055,-0.7964366786,0.2887198174\O ,-1.4072781914,0.7322659518,0.7521937531\O,-1.5197854594,1.4974584289, -0.4411541305\H,-0.6274213566,1.8628969169,-0.525558424\O,1.444812693, 0.8641919211,0.5962071462\O,1.4056504232,1.5143754861,-0.5265594755\\V ersion=EM64L-G09RevD.01\State=2-A\HF=-497.8666188\S2=0.754761\S2-1=0.\ S2A=0.750015\RMSD=4.059e-09\RMSF=6.283e-06\Dipole=0.5724968,-1.5822051 ,-0.0128379\Quadrupole=-0.3962931,-0.0073449,0.4036381,0.1420915,0.585 0989,-1.2997148\PG=C01 [X(C5H11O4)]\\@ IF AT FIRST YOU DON'T SUCCEED, TRY LOOKING IN THE WASTEBASKET FOR THE DIRECTIONS. Job cpu time: 3 days 0 hours 45 minutes 43.9 seconds. File lengths (MBytes): RWF= 472 Int= 0 D2E= 0 Chk= 39 Scr= 1 Normal termination of Gaussian 09 at Fri Aug 11 08:42:58 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-rs-r005.chk" ----- Titel ----- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. H,0,-2.4202927305,-2.2527138939,-0.4374810946 C,0,-2.4811912932,-1.1693023916,-0.3315494451 H,0,-2.5424529974,-0.7263099602,-1.324115095 H,0,-3.3904128125,-0.92354326,0.2141378569 C,0,-1.2673111159,-0.6432106693,0.414835157 H,0,-1.2266450662,-1.0965681404,1.4099222085 C,0,0.0335579902,-0.9425604887,-0.3245923377 H,0,0.0331559827,-0.4477114731,-1.2966279362 H,0,0.0676260019,-2.0155582641,-0.5224474001 C,0,1.3088242217,-0.5862730939,0.4183988422 H,0,1.2569642002,-0.9191612498,1.4557528363 C,0,2.5613433103,-1.1116411961,-0.252957871 H,0,2.6226159615,-0.7440451397,-1.2764113091 H,0,2.5368271328,-2.2004098056,-0.2744660988 H,0,3.4515561055,-0.7964366786,0.2887198174 O,0,-1.4072781914,0.7322659518,0.7521937531 O,0,-1.5197854594,1.4974584289,-0.4411541305 H,0,-0.6274213566,1.8628969169,-0.525558424 O,0,1.444812693,0.8641919211,0.5962071462 O,0,1.4056504232,1.5143754861,-0.5265594755 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0903 calculate D2E/DX2 analytically ! ! R2 R(2,3) 1.0887 calculate D2E/DX2 analytically ! ! R3 R(2,4) 1.0885 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.519 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.0943 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.526 calculate D2E/DX2 analytically ! ! R7 R(5,16) 1.4231 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0907 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.0916 calculate D2E/DX2 analytically ! ! R10 R(7,10) 1.5183 calculate D2E/DX2 analytically ! ! R11 R(10,11) 1.0907 calculate D2E/DX2 analytically ! ! R12 R(10,12) 1.5151 calculate D2E/DX2 analytically ! ! R13 R(10,19) 1.4676 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.0892 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.0893 calculate D2E/DX2 analytically ! ! R16 R(12,15) 1.0887 calculate D2E/DX2 analytically ! ! R17 R(16,17) 1.4221 calculate D2E/DX2 analytically ! ! R18 R(17,18) 0.968 calculate D2E/DX2 analytically ! ! R19 R(19,20) 1.298 calculate D2E/DX2 analytically ! ! A1 A(1,2,3) 108.5971 calculate D2E/DX2 analytically ! ! A2 A(1,2,4) 108.6458 calculate D2E/DX2 analytically ! ! A3 A(1,2,5) 110.32 calculate D2E/DX2 analytically ! ! A4 A(3,2,4) 108.5535 calculate D2E/DX2 analytically ! ! A5 A(3,2,5) 110.6116 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 110.0586 calculate D2E/DX2 analytically ! ! A7 A(2,5,6) 109.4536 calculate D2E/DX2 analytically ! ! A8 A(2,5,7) 112.037 calculate D2E/DX2 analytically ! ! A9 A(2,5,16) 111.8775 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 109.1287 calculate D2E/DX2 analytically ! ! A11 A(6,5,16) 100.8663 calculate D2E/DX2 analytically ! ! A12 A(7,5,16) 112.8491 calculate D2E/DX2 analytically ! ! A13 A(5,7,8) 110.0298 calculate D2E/DX2 analytically ! ! A14 A(5,7,9) 107.8938 calculate D2E/DX2 analytically ! ! A15 A(5,7,10) 115.6494 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 106.5247 calculate D2E/DX2 analytically ! ! A17 A(8,7,10) 109.2653 calculate D2E/DX2 analytically ! ! A18 A(9,7,10) 107.046 calculate D2E/DX2 analytically ! ! A19 A(7,10,11) 110.7239 calculate D2E/DX2 analytically ! ! A20 A(7,10,12) 113.3376 calculate D2E/DX2 analytically ! ! A21 A(7,10,19) 111.6556 calculate D2E/DX2 analytically ! ! A22 A(11,10,12) 110.7883 calculate D2E/DX2 analytically ! ! A23 A(11,10,19) 101.0003 calculate D2E/DX2 analytically ! ! A24 A(12,10,19) 108.6497 calculate D2E/DX2 analytically ! ! A25 A(10,12,13) 110.2333 calculate D2E/DX2 analytically ! ! A26 A(10,12,14) 109.6785 calculate D2E/DX2 analytically ! ! A27 A(10,12,15) 110.8004 calculate D2E/DX2 analytically ! ! A28 A(13,12,14) 108.6663 calculate D2E/DX2 analytically ! ! A29 A(13,12,15) 108.8933 calculate D2E/DX2 analytically ! ! A30 A(14,12,15) 108.5194 calculate D2E/DX2 analytically ! ! A31 A(5,16,17) 109.2032 calculate D2E/DX2 analytically ! ! A32 A(16,17,18) 101.7347 calculate D2E/DX2 analytically ! ! A33 A(10,19,20) 112.7959 calculate D2E/DX2 analytically ! ! D1 D(1,2,5,6) -60.078 calculate D2E/DX2 analytically ! ! D2 D(1,2,5,7) 61.113 calculate D2E/DX2 analytically ! ! D3 D(1,2,5,16) -171.0109 calculate D2E/DX2 analytically ! ! D4 D(3,2,5,6) 179.7493 calculate D2E/DX2 analytically ! ! D5 D(3,2,5,7) -59.0597 calculate D2E/DX2 analytically ! ! D6 D(3,2,5,16) 68.8164 calculate D2E/DX2 analytically ! ! D7 D(4,2,5,6) 59.8003 calculate D2E/DX2 analytically ! ! D8 D(4,2,5,7) -179.0087 calculate D2E/DX2 analytically ! ! D9 D(4,2,5,16) -51.1326 calculate D2E/DX2 analytically ! ! D10 D(2,5,7,8) 61.9467 calculate D2E/DX2 analytically ! ! D11 D(2,5,7,9) -53.8917 calculate D2E/DX2 analytically ! ! D12 D(2,5,7,10) -173.6768 calculate D2E/DX2 analytically ! ! D13 D(6,5,7,8) -176.6752 calculate D2E/DX2 analytically ! ! D14 D(6,5,7,9) 67.4864 calculate D2E/DX2 analytically ! ! D15 D(6,5,7,10) -52.2987 calculate D2E/DX2 analytically ! ! D16 D(16,5,7,8) -65.4107 calculate D2E/DX2 analytically ! ! D17 D(16,5,7,9) 178.7509 calculate D2E/DX2 analytically ! ! D18 D(16,5,7,10) 58.9658 calculate D2E/DX2 analytically ! ! D19 D(2,5,16,17) -61.9746 calculate D2E/DX2 analytically ! ! D20 D(6,5,16,17) -178.2394 calculate D2E/DX2 analytically ! ! D21 D(7,5,16,17) 65.4669 calculate D2E/DX2 analytically ! ! D22 D(5,7,10,11) 45.1426 calculate D2E/DX2 analytically ! ! D23 D(5,7,10,12) 170.3485 calculate D2E/DX2 analytically ! ! D24 D(5,7,10,19) -66.5565 calculate D2E/DX2 analytically ! ! D25 D(8,7,10,11) 169.9151 calculate D2E/DX2 analytically ! ! D26 D(8,7,10,12) -64.879 calculate D2E/DX2 analytically ! ! D27 D(8,7,10,19) 58.2161 calculate D2E/DX2 analytically ! ! D28 D(9,7,10,11) -75.1044 calculate D2E/DX2 analytically ! ! D29 D(9,7,10,12) 50.1015 calculate D2E/DX2 analytically ! ! D30 D(9,7,10,19) 173.1966 calculate D2E/DX2 analytically ! ! D31 D(7,10,12,13) 56.9083 calculate D2E/DX2 analytically ! ! D32 D(7,10,12,14) -62.7007 calculate D2E/DX2 analytically ! ! D33 D(7,10,12,15) 177.5176 calculate D2E/DX2 analytically ! ! D34 D(11,10,12,13) -177.9204 calculate D2E/DX2 analytically ! ! D35 D(11,10,12,14) 62.4706 calculate D2E/DX2 analytically ! ! D36 D(11,10,12,15) -57.3111 calculate D2E/DX2 analytically ! ! D37 D(19,10,12,13) -67.8277 calculate D2E/DX2 analytically ! ! D38 D(19,10,12,14) 172.5633 calculate D2E/DX2 analytically ! ! D39 D(19,10,12,15) 52.7816 calculate D2E/DX2 analytically ! ! D40 D(7,10,19,20) -56.408 calculate D2E/DX2 analytically ! ! D41 D(11,10,19,20) -174.1213 calculate D2E/DX2 analytically ! ! D42 D(12,10,19,20) 69.3144 calculate D2E/DX2 analytically ! ! D43 D(5,16,17,18) -101.6461 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.420293 -2.252714 -0.437481 2 6 0 -2.481191 -1.169302 -0.331549 3 1 0 -2.542453 -0.726310 -1.324115 4 1 0 -3.390413 -0.923543 0.214138 5 6 0 -1.267311 -0.643211 0.414835 6 1 0 -1.226645 -1.096568 1.409922 7 6 0 0.033558 -0.942560 -0.324592 8 1 0 0.033156 -0.447711 -1.296628 9 1 0 0.067626 -2.015558 -0.522447 10 6 0 1.308824 -0.586273 0.418399 11 1 0 1.256964 -0.919161 1.455753 12 6 0 2.561343 -1.111641 -0.252958 13 1 0 2.622616 -0.744045 -1.276411 14 1 0 2.536827 -2.200410 -0.274466 15 1 0 3.451556 -0.796437 0.288720 16 8 0 -1.407278 0.732266 0.752194 17 8 0 -1.519785 1.497458 -0.441154 18 1 0 -0.627421 1.862897 -0.525558 19 8 0 1.444813 0.864192 0.596207 20 8 0 1.405650 1.514375 -0.526559 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090280 0.000000 3 H 1.769450 1.088661 0.000000 4 H 1.769869 1.088511 1.767529 0.000000 5 C 2.155530 1.519002 2.157971 2.150913 0.000000 6 H 2.484827 2.147533 3.056698 2.478251 1.094251 7 C 2.783995 2.524960 2.771578 3.466146 1.525983 8 H 3.164740 2.788192 2.590779 3.772221 2.158365 9 H 2.500640 2.692408 3.019494 3.700417 2.131641 10 C 4.173232 3.907245 4.229456 4.715750 2.576767 11 H 4.345678 4.151003 4.711733 4.810378 2.744380 12 C 5.113980 5.043477 5.229206 5.973019 3.914584 13 H 5.330179 5.207922 5.165320 6.197618 4.242878 14 H 4.960075 5.123178 5.392014 6.082869 4.167910 15 H 6.093170 5.976726 6.207600 6.843556 4.723038 16 O 3.369218 2.437981 2.779770 2.638945 1.423144 17 O 3.856776 2.836887 2.602041 3.128882 2.319251 18 H 4.490033 3.559260 3.317986 3.993184 2.752158 19 O 5.071751 4.517670 4.702725 5.169273 3.108179 20 O 5.369985 4.727335 4.609153 5.430866 3.561759 6 7 8 9 10 6 H 0.000000 7 C 2.149505 0.000000 8 H 3.055082 1.090747 0.000000 9 H 2.500746 1.091619 1.748910 0.000000 10 C 2.769860 1.518315 2.141926 2.113911 0.000000 11 H 2.490359 2.160301 3.048864 2.555365 1.090691 12 C 4.136938 2.534446 2.814566 2.666143 1.515102 13 H 4.707172 2.765608 2.606439 2.951810 2.150191 14 H 4.268413 2.801973 3.222598 2.488497 2.143243 15 H 4.820035 3.475660 3.784230 3.687171 2.156916 16 O 1.951889 2.457747 2.768550 3.369064 3.037627 17 O 3.200217 2.894850 2.631948 3.855875 3.616877 18 H 3.586584 2.889268 2.523851 3.940243 3.261677 19 O 3.412242 2.470600 2.701239 3.382454 1.467637 20 O 4.182818 2.821341 2.515260 3.775018 2.305438 11 12 13 14 15 11 H 0.000000 12 C 2.158274 0.000000 13 H 3.059476 1.089192 0.000000 14 H 2.504657 1.089257 1.769817 0.000000 15 H 2.488626 1.088691 1.771870 1.767781 0.000000 16 O 3.212537 4.490020 4.747081 5.021014 5.114686 17 O 4.141092 4.847518 4.783459 5.491641 5.523487 18 H 3.900814 4.369257 4.233517 5.156159 4.936918 19 O 1.988581 2.423146 2.735022 3.367841 2.622833 20 O 3.142256 2.882091 2.672779 3.891368 3.192219 16 17 18 19 20 16 O 0.000000 17 O 1.422061 0.000000 18 H 1.875941 0.967979 0.000000 19 O 2.859398 3.204058 2.559282 0.000000 20 O 3.187393 2.926731 2.062729 1.298028 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.421465 -2.254102 -0.426083 2 6 0 -2.482318 -1.169973 -0.327732 3 1 0 -2.543469 -0.733927 -1.323376 4 1 0 -3.391575 -0.920360 0.216143 5 6 0 -1.268477 -0.638738 0.415065 6 1 0 -1.227922 -1.085130 1.413300 7 6 0 0.032443 -0.943314 -0.322137 8 1 0 0.032152 -0.455272 -1.297608 9 1 0 0.066474 -2.017671 -0.512483 10 6 0 1.307661 -0.581906 0.418459 11 1 0 1.255692 -0.907532 1.458110 12 6 0 2.560213 -1.112017 -0.249097 13 1 0 2.621595 -0.751587 -1.275090 14 1 0 2.535643 -2.200908 -0.262996 15 1 0 3.450394 -0.793079 0.290443 16 8 0 -1.408404 0.739070 0.742788 17 8 0 -1.520766 1.495908 -0.455890 18 1 0 -0.628376 1.860703 -0.542767 19 8 0 1.443708 0.869760 0.586136 20 8 0 1.404678 1.512081 -0.541151 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4569592 1.2063456 0.9277014 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 513.9853366878 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 513.9728252794 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.29D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-r005.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.866618846 A.U. after 1 cycles NFock= 1 Conv=0.21D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7548, after 0.7500 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 0.88396026D+02 **** Warning!!: The largest beta MO coefficient is 0.79254191D+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= 6.39D+01 1.53D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 7.31D-14 1.59D-09 XBig12= 1.33D+01 3.75D-01. 60 vectors produced by pass 2 Test12= 7.31D-14 1.59D-09 XBig12= 6.43D-01 1.02D-01. 60 vectors produced by pass 3 Test12= 7.31D-14 1.59D-09 XBig12= 1.18D-02 2.22D-02. 60 vectors produced by pass 4 Test12= 7.31D-14 1.59D-09 XBig12= 1.54D-04 1.70D-03. 60 vectors produced by pass 5 Test12= 7.31D-14 1.59D-09 XBig12= 1.75D-06 8.58D-05. 60 vectors produced by pass 6 Test12= 7.31D-14 1.59D-09 XBig12= 1.99D-08 8.92D-06. 43 vectors produced by pass 7 Test12= 7.31D-14 1.59D-09 XBig12= 2.32D-10 1.21D-06. 3 vectors produced by pass 8 Test12= 7.31D-14 1.59D-09 XBig12= 2.55D-12 1.14D-07. 3 vectors produced by pass 9 Test12= 7.31D-14 1.59D-09 XBig12= 3.15D-14 1.54D-08. 2 vectors produced by pass 10 Test12= 7.31D-14 1.59D-09 XBig12= 1.64D-15 2.81D-09. InvSVY: IOpt=1 It= 1 EMax= 9.77D-15 Solved reduced A of dimension 471 with 63 vectors. Isotropic polarizability for W= 0.000000 82.13 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 -- -19.38432 -19.32989 -19.30874 -19.29998 -10.36799 Alpha occ. eigenvalues -- -10.35035 -10.30246 -10.29796 -10.27857 -1.31914 Alpha occ. eigenvalues -- -1.23131 -1.01873 -0.99517 -0.90021 -0.85689 Alpha occ. eigenvalues -- -0.80603 -0.71520 -0.69967 -0.63222 -0.62789 Alpha occ. eigenvalues -- -0.60669 -0.58817 -0.58115 -0.55830 -0.52598 Alpha occ. eigenvalues -- -0.51530 -0.50134 -0.49350 -0.48067 -0.47753 Alpha occ. eigenvalues -- -0.46020 -0.44193 -0.42800 -0.38635 -0.37656 Alpha occ. eigenvalues -- -0.37518 -0.34762 Alpha virt. eigenvalues -- 0.02445 0.03422 0.03499 0.04408 0.05292 Alpha virt. eigenvalues -- 0.05330 0.05880 0.06680 0.07426 0.07726 Alpha virt. eigenvalues -- 0.08352 0.08592 0.10428 0.10674 0.11205 Alpha virt. eigenvalues -- 0.11360 0.11965 0.12461 0.13036 0.13186 Alpha virt. eigenvalues -- 0.13520 0.14157 0.14521 0.14909 0.15244 Alpha virt. eigenvalues -- 0.16027 0.16467 0.16838 0.17326 0.17793 Alpha virt. eigenvalues -- 0.18352 0.18448 0.19727 0.20008 0.20661 Alpha virt. eigenvalues -- 0.20950 0.21579 0.22050 0.22868 0.22984 Alpha virt. eigenvalues -- 0.23452 0.23965 0.24426 0.24619 0.25757 Alpha virt. eigenvalues -- 0.25829 0.27032 0.27326 0.27902 0.28320 Alpha virt. eigenvalues -- 0.28784 0.29204 0.29546 0.30177 0.30300 Alpha virt. eigenvalues -- 0.30706 0.31154 0.31596 0.32008 0.32069 Alpha virt. eigenvalues -- 0.33359 0.33556 0.34541 0.34672 0.35499 Alpha virt. eigenvalues -- 0.36229 0.36526 0.36992 0.37507 0.37728 Alpha virt. eigenvalues -- 0.37845 0.38732 0.39118 0.39432 0.39891 Alpha virt. eigenvalues -- 0.40349 0.40719 0.41875 0.42131 0.43048 Alpha virt. eigenvalues -- 0.43467 0.43871 0.44091 0.44547 0.45179 Alpha virt. eigenvalues -- 0.45694 0.45788 0.45949 0.46256 0.46993 Alpha virt. eigenvalues -- 0.48169 0.48374 0.48973 0.49349 0.49970 Alpha virt. eigenvalues -- 0.50312 0.51283 0.51769 0.52066 0.52556 Alpha virt. eigenvalues -- 0.53031 0.53145 0.53424 0.54801 0.54847 Alpha virt. eigenvalues -- 0.55694 0.55952 0.57431 0.57740 0.58167 Alpha virt. eigenvalues -- 0.58644 0.58932 0.59605 0.60692 0.61059 Alpha virt. eigenvalues -- 0.62045 0.62971 0.63887 0.64386 0.64610 Alpha virt. eigenvalues -- 0.65370 0.66735 0.67402 0.67988 0.68468 Alpha virt. eigenvalues -- 0.70056 0.71077 0.71175 0.72092 0.72835 Alpha virt. eigenvalues -- 0.73594 0.74634 0.75144 0.75278 0.76725 Alpha virt. eigenvalues -- 0.77405 0.77914 0.78591 0.79396 0.79516 Alpha virt. eigenvalues -- 0.80657 0.80800 0.81397 0.81942 0.83046 Alpha virt. eigenvalues -- 0.83512 0.84452 0.85112 0.85714 0.86388 Alpha virt. eigenvalues -- 0.86844 0.87693 0.87970 0.88695 0.89414 Alpha virt. eigenvalues -- 0.90200 0.90362 0.91172 0.91290 0.91960 Alpha virt. eigenvalues -- 0.92996 0.94154 0.94446 0.94794 0.95542 Alpha virt. eigenvalues -- 0.95635 0.96314 0.97183 0.97703 0.98280 Alpha virt. eigenvalues -- 0.98509 0.99649 1.01068 1.02017 1.02169 Alpha virt. eigenvalues -- 1.03086 1.03770 1.03920 1.04831 1.05996 Alpha virt. eigenvalues -- 1.06159 1.06305 1.07393 1.07457 1.08517 Alpha virt. eigenvalues -- 1.08690 1.09623 1.10295 1.10854 1.11698 Alpha virt. eigenvalues -- 1.12220 1.12558 1.12796 1.15306 1.15642 Alpha virt. eigenvalues -- 1.15721 1.16472 1.17467 1.17755 1.18460 Alpha virt. eigenvalues -- 1.19241 1.19446 1.20216 1.21323 1.21671 Alpha virt. eigenvalues -- 1.22621 1.24130 1.24573 1.24949 1.25631 Alpha virt. eigenvalues -- 1.26520 1.26855 1.27248 1.28766 1.29567 Alpha virt. eigenvalues -- 1.29856 1.32055 1.32511 1.33173 1.33722 Alpha virt. eigenvalues -- 1.34611 1.35823 1.36694 1.36923 1.37685 Alpha virt. eigenvalues -- 1.38545 1.38909 1.40002 1.41820 1.42175 Alpha virt. eigenvalues -- 1.42864 1.43005 1.44729 1.45785 1.46557 Alpha virt. eigenvalues -- 1.47702 1.49297 1.49470 1.50813 1.51945 Alpha virt. eigenvalues -- 1.52108 1.52405 1.52730 1.54196 1.54516 Alpha virt. eigenvalues -- 1.55334 1.56540 1.56914 1.57466 1.58436 Alpha virt. eigenvalues -- 1.59134 1.59408 1.59724 1.60598 1.61461 Alpha virt. eigenvalues -- 1.62348 1.62786 1.63336 1.63946 1.65356 Alpha virt. eigenvalues -- 1.65732 1.66823 1.67951 1.68164 1.69754 Alpha virt. eigenvalues -- 1.70037 1.71049 1.72058 1.72434 1.73306 Alpha virt. eigenvalues -- 1.73351 1.74559 1.75465 1.75765 1.77964 Alpha virt. eigenvalues -- 1.78443 1.79401 1.80200 1.81381 1.81772 Alpha virt. eigenvalues -- 1.82451 1.83338 1.84627 1.85405 1.85723 Alpha virt. eigenvalues -- 1.86550 1.87869 1.88441 1.89454 1.90108 Alpha virt. eigenvalues -- 1.90617 1.91622 1.93038 1.94709 1.95525 Alpha virt. eigenvalues -- 1.96064 1.96738 1.97460 1.98863 2.01002 Alpha virt. eigenvalues -- 2.01689 2.02389 2.03641 2.04703 2.05938 Alpha virt. eigenvalues -- 2.06997 2.07765 2.08252 2.09513 2.10453 Alpha virt. eigenvalues -- 2.11282 2.12634 2.13659 2.14988 2.15526 Alpha virt. eigenvalues -- 2.16273 2.16958 2.17809 2.18884 2.19846 Alpha virt. eigenvalues -- 2.20630 2.21717 2.22697 2.23825 2.25139 Alpha virt. eigenvalues -- 2.27363 2.27694 2.28266 2.29703 2.30335 Alpha virt. eigenvalues -- 2.31818 2.32516 2.33047 2.35758 2.37822 Alpha virt. eigenvalues -- 2.38263 2.40521 2.41672 2.44528 2.45114 Alpha virt. eigenvalues -- 2.46689 2.47064 2.48126 2.48377 2.52789 Alpha virt. eigenvalues -- 2.54439 2.54831 2.56598 2.57123 2.59241 Alpha virt. eigenvalues -- 2.60361 2.61928 2.63312 2.65292 2.66490 Alpha virt. eigenvalues -- 2.67036 2.70120 2.70760 2.70863 2.73735 Alpha virt. eigenvalues -- 2.75526 2.77505 2.78814 2.83305 2.84614 Alpha virt. eigenvalues -- 2.86709 2.87908 2.89032 2.89992 2.92497 Alpha virt. eigenvalues -- 2.93518 2.96557 2.98287 2.99219 3.01506 Alpha virt. eigenvalues -- 3.02634 3.04225 3.04769 3.06337 3.07838 Alpha virt. eigenvalues -- 3.12496 3.14845 3.16237 3.19850 3.21480 Alpha virt. eigenvalues -- 3.22882 3.24248 3.25840 3.26778 3.28829 Alpha virt. eigenvalues -- 3.29355 3.31828 3.32957 3.34189 3.35128 Alpha virt. eigenvalues -- 3.36911 3.37744 3.39741 3.42183 3.43425 Alpha virt. eigenvalues -- 3.43661 3.44822 3.46239 3.46761 3.48114 Alpha virt. eigenvalues -- 3.49558 3.51656 3.52638 3.53483 3.53912 Alpha virt. eigenvalues -- 3.56607 3.57224 3.59298 3.60591 3.61740 Alpha virt. eigenvalues -- 3.63403 3.65407 3.66527 3.66710 3.67598 Alpha virt. eigenvalues -- 3.69113 3.69614 3.71363 3.72330 3.74598 Alpha virt. eigenvalues -- 3.74713 3.76142 3.76560 3.77802 3.80582 Alpha virt. eigenvalues -- 3.82115 3.83688 3.85889 3.86719 3.87230 Alpha virt. eigenvalues -- 3.89209 3.89323 3.91264 3.91769 3.95087 Alpha virt. eigenvalues -- 3.95734 3.96391 3.98839 3.99242 4.00376 Alpha virt. eigenvalues -- 4.01973 4.02056 4.03943 4.04563 4.06084 Alpha virt. eigenvalues -- 4.06314 4.07641 4.08132 4.09658 4.11433 Alpha virt. eigenvalues -- 4.11848 4.14397 4.16503 4.16746 4.18599 Alpha virt. eigenvalues -- 4.21213 4.21523 4.23570 4.23844 4.25015 Alpha virt. eigenvalues -- 4.28707 4.31803 4.32779 4.35259 4.37357 Alpha virt. eigenvalues -- 4.37921 4.39131 4.41210 4.42295 4.42853 Alpha virt. eigenvalues -- 4.43888 4.45739 4.47235 4.49241 4.51430 Alpha virt. eigenvalues -- 4.51670 4.52826 4.55736 4.56127 4.57670 Alpha virt. eigenvalues -- 4.58533 4.60707 4.61483 4.62150 4.63307 Alpha virt. eigenvalues -- 4.64826 4.65838 4.66548 4.69919 4.70586 Alpha virt. eigenvalues -- 4.75651 4.75857 4.79133 4.80746 4.82030 Alpha virt. eigenvalues -- 4.83718 4.85523 4.86956 4.87705 4.88963 Alpha virt. eigenvalues -- 4.90048 4.92258 4.94339 4.95893 4.97663 Alpha virt. eigenvalues -- 5.00044 5.00320 5.02744 5.04133 5.05919 Alpha virt. eigenvalues -- 5.08395 5.10321 5.11068 5.11791 5.13434 Alpha virt. eigenvalues -- 5.14476 5.14876 5.16807 5.16975 5.18980 Alpha virt. eigenvalues -- 5.19859 5.22282 5.23709 5.25064 5.27566 Alpha virt. eigenvalues -- 5.29382 5.30987 5.33861 5.35988 5.37382 Alpha virt. eigenvalues -- 5.38441 5.41092 5.42104 5.44957 5.48915 Alpha virt. eigenvalues -- 5.50567 5.51521 5.55427 5.58249 5.59231 Alpha virt. eigenvalues -- 5.61974 5.62796 5.64543 5.67416 5.68770 Alpha virt. eigenvalues -- 5.73333 5.82946 5.85398 5.85714 5.87140 Alpha virt. eigenvalues -- 5.90109 5.92003 5.93369 5.96360 5.98230 Alpha virt. eigenvalues -- 6.00849 6.02367 6.04831 6.07690 6.11711 Alpha virt. eigenvalues -- 6.18549 6.20223 6.24979 6.26906 6.31991 Alpha virt. eigenvalues -- 6.34370 6.35770 6.39454 6.42101 6.43839 Alpha virt. eigenvalues -- 6.49846 6.50455 6.51651 6.55001 6.55411 Alpha virt. eigenvalues -- 6.57392 6.60550 6.63517 6.64809 6.65515 Alpha virt. eigenvalues -- 6.69383 6.72028 6.73740 6.75944 6.78469 Alpha virt. eigenvalues -- 6.83052 6.84788 6.87018 6.92953 6.94616 Alpha virt. eigenvalues -- 6.96800 6.99158 7.01794 7.03468 7.04616 Alpha virt. eigenvalues -- 7.05161 7.12894 7.14233 7.17979 7.19612 Alpha virt. eigenvalues -- 7.22815 7.24745 7.28944 7.32499 7.37933 Alpha virt. eigenvalues -- 7.42737 7.48124 7.50819 7.65635 7.75907 Alpha virt. eigenvalues -- 7.79339 7.82736 7.99155 8.25833 8.33675 Alpha virt. eigenvalues -- 8.39610 13.76917 15.24628 15.44547 15.58439 Alpha virt. eigenvalues -- 17.31726 17.48696 17.71455 18.33608 19.36453 Beta occ. eigenvalues -- -19.37441 -19.31428 -19.30853 -19.29963 -10.36835 Beta occ. eigenvalues -- -10.35036 -10.30227 -10.29766 -10.27854 -1.29056 Beta occ. eigenvalues -- -1.23057 -1.01610 -0.97166 -0.88978 -0.85139 Beta occ. eigenvalues -- -0.80500 -0.70985 -0.69479 -0.62767 -0.60970 Beta occ. eigenvalues -- -0.59433 -0.58092 -0.56063 -0.54767 -0.51346 Beta occ. eigenvalues -- -0.51018 -0.49793 -0.48408 -0.47947 -0.47164 Beta occ. eigenvalues -- -0.45410 -0.43601 -0.42544 -0.37795 -0.35851 Beta occ. eigenvalues -- -0.35475 Beta virt. eigenvalues -- -0.04675 0.02452 0.03440 0.03512 0.04425 Beta virt. eigenvalues -- 0.05303 0.05354 0.05908 0.06682 0.07440 Beta virt. eigenvalues -- 0.07743 0.08378 0.08633 0.10435 0.10729 Beta virt. eigenvalues -- 0.11232 0.11389 0.12015 0.12560 0.13065 Beta virt. eigenvalues -- 0.13210 0.13619 0.14172 0.14545 0.14946 Beta virt. eigenvalues -- 0.15277 0.16134 0.16566 0.17040 0.17519 Beta virt. eigenvalues -- 0.17879 0.18377 0.18535 0.19883 0.20034 Beta virt. eigenvalues -- 0.20691 0.21004 0.21655 0.22144 0.22946 Beta virt. eigenvalues -- 0.23067 0.23637 0.24293 0.24525 0.24803 Beta virt. eigenvalues -- 0.25800 0.25885 0.27175 0.27590 0.27999 Beta virt. eigenvalues -- 0.28457 0.28835 0.29364 0.29717 0.30306 Beta virt. eigenvalues -- 0.30339 0.30715 0.31180 0.31708 0.32062 Beta virt. eigenvalues -- 0.32190 0.33368 0.33590 0.34582 0.34681 Beta virt. eigenvalues -- 0.35567 0.36249 0.36579 0.37034 0.37529 Beta virt. eigenvalues -- 0.37785 0.37939 0.38787 0.39128 0.39514 Beta virt. eigenvalues -- 0.39935 0.40359 0.40760 0.41900 0.42152 Beta virt. eigenvalues -- 0.43091 0.43515 0.43922 0.44211 0.44569 Beta virt. eigenvalues -- 0.45208 0.45712 0.45806 0.45989 0.46261 Beta virt. eigenvalues -- 0.47027 0.48252 0.48405 0.49040 0.49352 Beta virt. eigenvalues -- 0.50009 0.50343 0.51328 0.51789 0.52096 Beta virt. eigenvalues -- 0.52578 0.53056 0.53169 0.53437 0.54843 Beta virt. eigenvalues -- 0.54903 0.55693 0.56028 0.57462 0.57783 Beta virt. eigenvalues -- 0.58233 0.58693 0.58994 0.59647 0.60744 Beta virt. eigenvalues -- 0.61094 0.62081 0.63045 0.63985 0.64473 Beta virt. eigenvalues -- 0.64644 0.65519 0.66791 0.67451 0.68028 Beta virt. eigenvalues -- 0.68551 0.70085 0.71087 0.71235 0.72145 Beta virt. eigenvalues -- 0.72850 0.73648 0.74685 0.75169 0.75343 Beta virt. eigenvalues -- 0.76747 0.77459 0.78028 0.78624 0.79444 Beta virt. eigenvalues -- 0.79564 0.80763 0.80837 0.81421 0.81970 Beta virt. eigenvalues -- 0.83073 0.83581 0.84564 0.85233 0.85792 Beta virt. eigenvalues -- 0.86477 0.86897 0.87753 0.88050 0.88761 Beta virt. eigenvalues -- 0.89518 0.90266 0.90434 0.91247 0.91352 Beta virt. eigenvalues -- 0.92125 0.93120 0.94268 0.94472 0.94973 Beta virt. eigenvalues -- 0.95653 0.95730 0.96414 0.97286 0.97770 Beta virt. eigenvalues -- 0.98338 0.98595 0.99882 1.01112 1.02058 Beta virt. eigenvalues -- 1.02235 1.03142 1.03816 1.03970 1.04877 Beta virt. eigenvalues -- 1.06039 1.06321 1.06475 1.07420 1.07650 Beta virt. eigenvalues -- 1.08578 1.08834 1.09732 1.10330 1.10904 Beta virt. eigenvalues -- 1.11744 1.12295 1.12619 1.12830 1.15357 Beta virt. eigenvalues -- 1.15702 1.15791 1.16526 1.17574 1.17834 Beta virt. eigenvalues -- 1.18490 1.19262 1.19521 1.20234 1.21349 Beta virt. eigenvalues -- 1.21739 1.22624 1.24160 1.24641 1.24973 Beta virt. eigenvalues -- 1.25672 1.26578 1.26898 1.27394 1.28844 Beta virt. eigenvalues -- 1.29605 1.29906 1.32088 1.32554 1.33267 Beta virt. eigenvalues -- 1.33819 1.34877 1.35937 1.36806 1.36952 Beta virt. eigenvalues -- 1.37711 1.38575 1.39010 1.40058 1.41849 Beta virt. eigenvalues -- 1.42194 1.42966 1.43221 1.44821 1.45960 Beta virt. eigenvalues -- 1.46614 1.47800 1.49466 1.49603 1.50916 Beta virt. eigenvalues -- 1.52011 1.52155 1.52533 1.52759 1.54264 Beta virt. eigenvalues -- 1.54651 1.55365 1.56596 1.57013 1.57589 Beta virt. eigenvalues -- 1.58475 1.59151 1.59464 1.59790 1.60631 Beta virt. eigenvalues -- 1.61517 1.62415 1.62818 1.63390 1.63996 Beta virt. eigenvalues -- 1.65388 1.65793 1.66867 1.68021 1.68308 Beta virt. eigenvalues -- 1.69821 1.70080 1.71103 1.72082 1.72544 Beta virt. eigenvalues -- 1.73349 1.73639 1.74601 1.75521 1.75860 Beta virt. eigenvalues -- 1.78090 1.78638 1.79474 1.80283 1.81431 Beta virt. eigenvalues -- 1.81831 1.82507 1.83433 1.84778 1.85560 Beta virt. eigenvalues -- 1.85799 1.86700 1.87949 1.88559 1.89598 Beta virt. eigenvalues -- 1.90175 1.90754 1.91776 1.93175 1.94838 Beta virt. eigenvalues -- 1.95626 1.96176 1.96973 1.97755 1.99007 Beta virt. eigenvalues -- 2.01105 2.01830 2.02482 2.03754 2.04829 Beta virt. eigenvalues -- 2.06074 2.07314 2.07984 2.08375 2.09574 Beta virt. eigenvalues -- 2.10621 2.11466 2.12682 2.13846 2.15147 Beta virt. eigenvalues -- 2.15688 2.16910 2.17221 2.18082 2.19121 Beta virt. eigenvalues -- 2.19956 2.20812 2.21917 2.22907 2.24304 Beta virt. eigenvalues -- 2.25381 2.27488 2.28140 2.28451 2.30046 Beta virt. eigenvalues -- 2.30707 2.31958 2.32874 2.33464 2.36159 Beta virt. eigenvalues -- 2.38105 2.38690 2.40783 2.42265 2.44792 Beta virt. eigenvalues -- 2.45429 2.46880 2.47155 2.48283 2.48977 Beta virt. eigenvalues -- 2.53084 2.54596 2.54978 2.56822 2.57386 Beta virt. eigenvalues -- 2.59618 2.60655 2.62235 2.63699 2.65706 Beta virt. eigenvalues -- 2.66906 2.67259 2.70703 2.70894 2.71275 Beta virt. eigenvalues -- 2.74187 2.75848 2.77757 2.79041 2.83557 Beta virt. eigenvalues -- 2.84877 2.87034 2.88132 2.89364 2.90235 Beta virt. eigenvalues -- 2.92774 2.93835 2.96797 2.98549 2.99416 Beta virt. eigenvalues -- 3.01832 3.03070 3.04532 3.04907 3.06438 Beta virt. eigenvalues -- 3.08106 3.12738 3.14950 3.16344 3.19961 Beta virt. eigenvalues -- 3.21633 3.23054 3.24374 3.26006 3.27132 Beta virt. eigenvalues -- 3.28962 3.29736 3.32037 3.33065 3.34364 Beta virt. eigenvalues -- 3.35278 3.37618 3.38053 3.39881 3.42252 Beta virt. eigenvalues -- 3.43518 3.43835 3.44867 3.46444 3.46865 Beta virt. eigenvalues -- 3.48216 3.49718 3.51806 3.52714 3.53528 Beta virt. eigenvalues -- 3.54006 3.56693 3.57261 3.59389 3.60682 Beta virt. eigenvalues -- 3.61876 3.63574 3.65473 3.66602 3.66808 Beta virt. eigenvalues -- 3.67633 3.69144 3.69793 3.71393 3.72389 Beta virt. eigenvalues -- 3.74654 3.74737 3.76253 3.76655 3.77853 Beta virt. eigenvalues -- 3.80643 3.82151 3.83737 3.85906 3.86819 Beta virt. eigenvalues -- 3.87316 3.89283 3.89377 3.91341 3.91909 Beta virt. eigenvalues -- 3.95127 3.95794 3.96452 3.98895 3.99310 Beta virt. eigenvalues -- 4.00397 4.02056 4.02099 4.04024 4.04623 Beta virt. eigenvalues -- 4.06109 4.06394 4.07673 4.08163 4.09699 Beta virt. eigenvalues -- 4.11553 4.11939 4.14443 4.16534 4.16804 Beta virt. eigenvalues -- 4.18666 4.21318 4.21578 4.23642 4.23929 Beta virt. eigenvalues -- 4.25055 4.28784 4.31899 4.33004 4.35819 Beta virt. eigenvalues -- 4.37422 4.38112 4.39511 4.41280 4.42381 Beta virt. eigenvalues -- 4.42924 4.43927 4.45800 4.47261 4.49324 Beta virt. eigenvalues -- 4.51550 4.51936 4.52918 4.55972 4.56444 Beta virt. eigenvalues -- 4.57727 4.58889 4.60844 4.61626 4.62328 Beta virt. eigenvalues -- 4.63761 4.65215 4.66106 4.66761 4.70062 Beta virt. eigenvalues -- 4.71698 4.75709 4.75887 4.79464 4.80907 Beta virt. eigenvalues -- 4.82392 4.83796 4.85915 4.87089 4.87828 Beta virt. eigenvalues -- 4.89058 4.90650 4.92477 4.95014 4.96185 Beta virt. eigenvalues -- 4.97723 5.00295 5.00442 5.02912 5.04182 Beta virt. eigenvalues -- 5.05946 5.08524 5.10382 5.11111 5.11830 Beta virt. eigenvalues -- 5.13494 5.14634 5.14918 5.16846 5.17392 Beta virt. eigenvalues -- 5.19024 5.19896 5.22312 5.23760 5.25174 Beta virt. eigenvalues -- 5.27617 5.29508 5.31065 5.33924 5.36042 Beta virt. eigenvalues -- 5.37456 5.38562 5.41170 5.42147 5.45082 Beta virt. eigenvalues -- 5.49025 5.50622 5.51571 5.55467 5.58284 Beta virt. eigenvalues -- 5.59315 5.62070 5.62878 5.64612 5.67486 Beta virt. eigenvalues -- 5.68804 5.74109 5.83024 5.85436 5.85823 Beta virt. eigenvalues -- 5.87182 5.90382 5.92046 5.93473 5.96430 Beta virt. eigenvalues -- 5.98512 6.02196 6.03185 6.05147 6.08622 Beta virt. eigenvalues -- 6.12143 6.19139 6.20628 6.25773 6.27979 Beta virt. eigenvalues -- 6.33789 6.35473 6.36886 6.40170 6.42940 Beta virt. eigenvalues -- 6.45069 6.50550 6.51148 6.51969 6.55252 Beta virt. eigenvalues -- 6.55634 6.58609 6.61445 6.65099 6.66209 Beta virt. eigenvalues -- 6.67278 6.70495 6.73073 6.74279 6.77320 Beta virt. eigenvalues -- 6.79360 6.83464 6.89290 6.89989 6.95167 Beta virt. eigenvalues -- 6.95908 6.98548 7.00448 7.03556 7.04067 Beta virt. eigenvalues -- 7.05233 7.06241 7.13148 7.15155 7.19682 Beta virt. eigenvalues -- 7.22402 7.23801 7.25867 7.29996 7.34644 Beta virt. eigenvalues -- 7.38868 7.43882 7.50559 7.51229 7.65769 Beta virt. eigenvalues -- 7.76164 7.80151 7.83005 8.00614 8.25956 Beta virt. eigenvalues -- 8.34712 8.39681 13.79421 15.25008 15.44816 Beta virt. eigenvalues -- 15.59325 17.31734 17.48717 17.71445 18.33644 Beta virt. eigenvalues -- 19.36486 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.378566 0.392290 -0.010072 -0.003719 0.008430 -0.000630 2 C 0.392290 6.374267 0.415282 0.424076 -0.375784 -0.163261 3 H -0.010072 0.415282 0.394021 -0.003235 -0.041801 -0.009864 4 H -0.003719 0.424076 -0.003235 0.362148 -0.007084 -0.015066 5 C 0.008430 -0.375784 -0.041801 -0.007084 5.975919 0.322323 6 H -0.000630 -0.163261 -0.009864 -0.015066 0.322323 0.505367 7 C -0.004244 0.131561 -0.018413 0.006095 -0.107946 -0.053461 8 H 0.001561 -0.071776 -0.040750 -0.003589 0.030579 0.014904 9 H -0.017117 -0.002251 0.009662 0.000066 -0.084659 0.002081 10 C -0.001270 -0.022434 0.008611 -0.001558 0.078331 0.021425 11 H 0.000233 0.009035 0.000293 -0.000010 0.029999 -0.026692 12 C 0.000367 -0.010886 -0.000273 0.000201 -0.036471 0.010641 13 H -0.000191 0.000770 0.000688 0.000084 0.002327 0.000288 14 H 0.000580 -0.000562 -0.000392 0.000002 0.000980 0.000691 15 H 0.000022 0.000330 0.000045 -0.000018 -0.004474 -0.000224 16 O -0.008245 0.068268 0.014323 -0.009386 -0.279525 0.026347 17 O 0.005336 0.011727 0.010732 0.002651 -0.069690 -0.002982 18 H -0.000599 0.000782 -0.001831 0.000180 0.021697 0.000082 19 O 0.000646 0.006825 0.000406 0.000383 0.027865 -0.009922 20 O 0.000493 0.001700 0.000002 -0.000268 0.008985 0.002842 7 8 9 10 11 12 1 H -0.004244 0.001561 -0.017117 -0.001270 0.000233 0.000367 2 C 0.131561 -0.071776 -0.002251 -0.022434 0.009035 -0.010886 3 H -0.018413 -0.040750 0.009662 0.008611 0.000293 -0.000273 4 H 0.006095 -0.003589 0.000066 -0.001558 -0.000010 0.000201 5 C -0.107946 0.030579 -0.084659 0.078331 0.029999 -0.036471 6 H -0.053461 0.014904 0.002081 0.021425 -0.026692 0.010641 7 C 5.973190 0.326372 0.212657 -0.194877 -0.062925 0.140937 8 H 0.326372 0.792451 -0.105996 -0.003819 0.012737 -0.074180 9 H 0.212657 -0.105996 0.652414 -0.089763 0.003433 -0.028327 10 C -0.194877 -0.003819 -0.089763 6.133804 0.314853 -0.393844 11 H -0.062925 0.012737 0.003433 0.314853 0.532686 -0.153922 12 C 0.140937 -0.074180 -0.028327 -0.393844 -0.153922 6.380774 13 H -0.022628 -0.043428 0.006021 -0.050687 -0.007720 0.413757 14 H 0.004429 0.002273 -0.004115 -0.001687 -0.000021 0.398543 15 H 0.007153 -0.001805 -0.001289 -0.020603 -0.018592 0.433658 16 O 0.009053 0.005538 -0.006465 0.039023 -0.009305 0.003544 17 O -0.038203 -0.015742 0.003192 0.009675 0.000622 0.003073 18 H -0.010979 -0.005792 0.005289 -0.012527 0.001807 0.003053 19 O 0.002282 0.002838 -0.011921 -0.230088 0.047913 0.068064 20 O -0.047645 -0.026112 0.011103 -0.081734 -0.006643 0.033544 13 14 15 16 17 18 1 H -0.000191 0.000580 0.000022 -0.008245 0.005336 -0.000599 2 C 0.000770 -0.000562 0.000330 0.068268 0.011727 0.000782 3 H 0.000688 -0.000392 0.000045 0.014323 0.010732 -0.001831 4 H 0.000084 0.000002 -0.000018 -0.009386 0.002651 0.000180 5 C 0.002327 0.000980 -0.004474 -0.279525 -0.069690 0.021697 6 H 0.000288 0.000691 -0.000224 0.026347 -0.002982 0.000082 7 C -0.022628 0.004429 0.007153 0.009053 -0.038203 -0.010979 8 H -0.043428 0.002273 -0.001805 0.005538 -0.015742 -0.005792 9 H 0.006021 -0.004115 -0.001289 -0.006465 0.003192 0.005289 10 C -0.050687 -0.001687 -0.020603 0.039023 0.009675 -0.012527 11 H -0.007720 -0.000021 -0.018592 -0.009305 0.000622 0.001807 12 C 0.413757 0.398543 0.433658 0.003544 0.003073 0.003053 13 H 0.419321 -0.013384 -0.009714 -0.000350 0.000926 0.001358 14 H -0.013384 0.355853 -0.000754 0.000510 0.000106 -0.000025 15 H -0.009714 -0.000754 0.372882 0.000752 -0.000022 0.000081 16 O -0.000350 0.000510 0.000752 8.855982 -0.222617 0.031732 17 O 0.000926 0.000106 -0.000022 -0.222617 8.544395 0.168269 18 H 0.001358 -0.000025 0.000081 0.031732 0.168269 0.547856 19 O 0.017465 -0.005106 -0.009637 -0.035663 0.002807 0.001171 20 O 0.025797 -0.001694 0.005612 0.007197 -0.015294 0.003813 19 20 1 H 0.000646 0.000493 2 C 0.006825 0.001700 3 H 0.000406 0.000002 4 H 0.000383 -0.000268 5 C 0.027865 0.008985 6 H -0.009922 0.002842 7 C 0.002282 -0.047645 8 H 0.002838 -0.026112 9 H -0.011921 0.011103 10 C -0.230088 -0.081734 11 H 0.047913 -0.006643 12 C 0.068064 0.033544 13 H 0.017465 0.025797 14 H -0.005106 -0.001694 15 H -0.009637 0.005612 16 O -0.035663 0.007197 17 O 0.002807 -0.015294 18 H 0.001171 0.003813 19 O 8.636881 -0.303136 20 O -0.303136 8.795722 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H -0.000761 0.000878 -0.000014 0.000076 -0.001007 0.000194 2 C 0.000878 -0.003569 -0.000537 0.001408 0.005512 -0.001250 3 H -0.000014 -0.000537 0.000378 -0.000361 -0.000599 0.000136 4 H 0.000076 0.001408 -0.000361 0.001588 0.000388 -0.001199 5 C -0.001007 0.005512 -0.000599 0.000388 0.005812 -0.005994 6 H 0.000194 -0.001250 0.000136 -0.001199 -0.005994 0.004346 7 C 0.000814 -0.001594 0.000337 -0.000628 0.000792 0.001525 8 H 0.000522 -0.002260 -0.001066 0.000530 0.009706 -0.001428 9 H -0.000474 -0.002012 0.000760 -0.000949 -0.011128 0.004016 10 C -0.000228 0.002925 0.000214 -0.000105 -0.004991 0.001834 11 H 0.000018 0.000508 -0.000041 0.000014 0.003236 -0.002018 12 C 0.000042 0.000971 0.000147 -0.000014 0.001571 0.000084 13 H 0.000022 0.000320 0.000092 -0.000026 -0.000391 0.000096 14 H -0.000022 -0.000177 -0.000034 0.000003 0.000339 -0.000165 15 H 0.000002 0.000044 0.000010 0.000002 -0.000319 0.000037 16 O 0.000086 0.000158 -0.000064 0.000275 -0.000467 0.001051 17 O -0.000068 0.000104 0.000559 -0.000802 -0.001350 0.000715 18 H 0.000017 0.000055 -0.000168 0.000125 0.000851 -0.000563 19 O -0.000079 -0.000988 -0.000166 0.000256 -0.002269 -0.003484 20 O -0.000028 -0.000697 0.000181 -0.000222 -0.000743 0.001222 7 8 9 10 11 12 1 H 0.000814 0.000522 -0.000474 -0.000228 0.000018 0.000042 2 C -0.001594 -0.002260 -0.002012 0.002925 0.000508 0.000971 3 H 0.000337 -0.001066 0.000760 0.000214 -0.000041 0.000147 4 H -0.000628 0.000530 -0.000949 -0.000105 0.000014 -0.000014 5 C 0.000792 0.009706 -0.011128 -0.004991 0.003236 0.001571 6 H 0.001525 -0.001428 0.004016 0.001834 -0.002018 0.000084 7 C 0.017823 0.002029 -0.012081 0.004024 -0.002996 0.002300 8 H 0.002029 0.030303 -0.027394 -0.008687 0.004025 0.000554 9 H -0.012081 -0.027394 0.035694 0.008838 -0.005516 0.004550 10 C 0.004024 -0.008687 0.008838 -0.044268 -0.007455 0.017665 11 H -0.002996 0.004025 -0.005516 -0.007455 0.015640 -0.002924 12 C 0.002300 0.000554 0.004550 0.017665 -0.002924 -0.004005 13 H 0.001444 -0.002590 0.003251 0.006161 -0.002158 -0.005453 14 H -0.001890 0.000985 -0.002643 -0.003149 0.003337 0.005005 15 H 0.001268 -0.000701 0.000952 -0.003750 -0.003852 0.002903 16 O -0.000302 -0.002219 0.001920 0.000235 -0.001815 0.000008 17 O 0.000552 -0.001054 0.000948 -0.000300 0.000142 -0.000316 18 H 0.000759 0.001562 -0.000713 -0.000895 0.000187 -0.000410 19 O 0.008004 0.005017 -0.003828 -0.019041 0.000996 -0.002579 20 O -0.007307 -0.009537 0.003632 0.041194 0.002786 -0.014506 13 14 15 16 17 18 1 H 0.000022 -0.000022 0.000002 0.000086 -0.000068 0.000017 2 C 0.000320 -0.000177 0.000044 0.000158 0.000104 0.000055 3 H 0.000092 -0.000034 0.000010 -0.000064 0.000559 -0.000168 4 H -0.000026 0.000003 0.000002 0.000275 -0.000802 0.000125 5 C -0.000391 0.000339 -0.000319 -0.000467 -0.001350 0.000851 6 H 0.000096 -0.000165 0.000037 0.001051 0.000715 -0.000563 7 C 0.001444 -0.001890 0.001268 -0.000302 0.000552 0.000759 8 H -0.002590 0.000985 -0.000701 -0.002219 -0.001054 0.001562 9 H 0.003251 -0.002643 0.000952 0.001920 0.000948 -0.000713 10 C 0.006161 -0.003149 -0.003750 0.000235 -0.000300 -0.000895 11 H -0.002158 0.003337 -0.003852 -0.001815 0.000142 0.000187 12 C -0.005453 0.005005 0.002903 0.000008 -0.000316 -0.000410 13 H -0.001854 0.001706 0.000978 0.000096 0.000005 -0.000188 14 H 0.001706 -0.002126 -0.001686 -0.000047 0.000011 0.000048 15 H 0.000978 -0.001686 0.004246 0.000121 -0.000032 -0.000025 16 O 0.000096 -0.000047 0.000121 0.011070 -0.002299 -0.000793 17 O 0.000005 0.000011 -0.000032 -0.002299 0.015062 0.002709 18 H -0.000188 0.000048 -0.000025 -0.000793 0.002709 -0.006460 19 O 0.001672 -0.001261 0.004007 -0.008365 0.000461 0.004211 20 O -0.006202 0.002093 -0.003742 0.008009 -0.000387 -0.007515 19 20 1 H -0.000079 -0.000028 2 C -0.000988 -0.000697 3 H -0.000166 0.000181 4 H 0.000256 -0.000222 5 C -0.002269 -0.000743 6 H -0.003484 0.001222 7 C 0.008004 -0.007307 8 H 0.005017 -0.009537 9 H -0.003828 0.003632 10 C -0.019041 0.041194 11 H 0.000996 0.002786 12 C -0.002579 -0.014506 13 H 0.001672 -0.006202 14 H -0.001261 0.002093 15 H 0.004007 -0.003742 16 O -0.008365 0.008009 17 O 0.000461 -0.000387 18 H 0.004211 -0.007515 19 O 0.531828 -0.180625 20 O -0.180625 0.819816 Mulliken charges and spin densities: 1 2 1 H 0.257563 -0.000012 2 C -1.189960 -0.000201 3 H 0.272567 -0.000235 4 H 0.248045 0.000359 5 C 0.499999 -0.001053 6 H 0.375112 -0.000845 7 C -0.252407 0.014871 8 H 0.203736 -0.001702 9 H 0.445985 -0.002178 10 C 0.499168 -0.009780 11 H 0.332220 0.002114 12 C -1.192252 0.005595 13 H 0.259302 -0.003019 14 H 0.263774 0.000326 15 H 0.246597 0.000463 16 O -0.490715 0.006658 17 O -0.398963 0.014659 18 H 0.244583 -0.007208 19 O -0.210073 0.333766 20 O -0.414283 0.647422 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.411785 -0.000089 5 C 0.875111 -0.001898 7 C 0.397315 0.010991 10 C 0.831388 -0.007666 12 C -0.422579 0.003364 16 O -0.490715 0.006658 17 O -0.154380 0.007452 19 O -0.210073 0.333766 20 O -0.414283 0.647422 APT charges: 1 1 H -0.002793 2 C -0.016417 3 H 0.015044 4 H -0.005947 5 C 0.468496 6 H -0.040882 7 C -0.067079 8 H 0.023204 9 H 0.006754 10 C 0.408962 11 H -0.025213 12 C -0.012851 13 H 0.017108 14 H 0.012553 15 H -0.001386 16 O -0.341447 17 O -0.297446 18 H 0.265980 19 O -0.230912 20 O -0.175729 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 2 C -0.010113 5 C 0.427614 7 C -0.037121 10 C 0.383749 12 C 0.015424 16 O -0.341447 17 O -0.031466 19 O -0.230912 20 O -0.175729 Electronic spatial extent (au): = 1318.9932 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4549 Y= -4.0218 Z= -0.0044 Tot= 4.2769 Quadrupole moment (field-independent basis, Debye-Ang): XX= -55.6916 YY= -55.1928 ZZ= -54.5910 XY= 0.1968 XZ= 0.7854 YZ= -1.7441 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.5331 YY= -0.0343 ZZ= 0.5675 XY= 0.1968 XZ= 0.7854 YZ= -1.7441 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 10.0446 YYY= 10.2405 ZZZ= 1.8105 XYY= 1.1442 XXY= -9.1341 XXZ= 2.7284 XZZ= 1.5270 YZZ= 3.1298 YYZ= -0.4720 XYZ= 1.0941 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1022.5398 YYYY= -455.8004 ZZZZ= -155.5621 XXXY= 5.1330 XXXZ= -1.1887 YYYX= -4.9974 YYYZ= -4.2792 ZZZX= 0.3846 ZZZY= -8.9156 XXYY= -269.5736 XXZZ= -202.3735 YYZZ= -105.9016 XXYZ= -1.6557 YYXZ= 0.6356 ZZXY= 0.2210 N-N= 5.139728252794D+02 E-N=-2.194846141336D+03 KE= 4.950162003378D+02 Exact polarizability: 88.934 0.227 84.887 0.156 -4.355 72.574 Approx polarizability: 82.417 0.236 91.692 0.204 -8.381 90.127 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) -0.00003 -0.14676 -0.05237 -0.04895 2 C(13) 0.00097 1.09608 0.39111 0.36561 3 H(1) -0.00002 -0.09607 -0.03428 -0.03205 4 H(1) 0.00004 0.19040 0.06794 0.06351 5 C(13) -0.00072 -0.81083 -0.28932 -0.27046 6 H(1) 0.00002 0.07500 0.02676 0.02502 7 C(13) 0.00130 1.45837 0.52038 0.48646 8 H(1) -0.00024 -1.06028 -0.37833 -0.35367 9 H(1) -0.00048 -2.13740 -0.76268 -0.71296 10 C(13) -0.01069 -12.01870 -4.28857 -4.00901 11 H(1) -0.00014 -0.61544 -0.21961 -0.20529 12 C(13) 0.00696 7.81977 2.79029 2.60839 13 H(1) -0.00010 -0.43507 -0.15524 -0.14512 14 H(1) -0.00032 -1.43914 -0.51352 -0.48005 15 H(1) -0.00029 -1.28997 -0.46029 -0.43029 16 O(17) 0.00192 -1.16127 -0.41437 -0.38736 17 O(17) -0.00461 2.79542 0.99747 0.93245 18 H(1) -0.00146 -6.52578 -2.32856 -2.17677 19 O(17) 0.04425 -26.82299 -9.57111 -8.94718 20 O(17) 0.04013 -24.32878 -8.68111 -8.11521 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.000552 0.000532 -0.001085 2 Atom 0.002373 -0.000634 -0.001739 3 Atom 0.001638 -0.000537 -0.001101 4 Atom 0.001499 -0.000472 -0.001028 5 Atom 0.003497 0.000136 -0.003633 6 Atom 0.001147 0.000445 -0.001591 7 Atom 0.007131 -0.000806 -0.006325 8 Atom -0.002054 0.004594 -0.002540 9 Atom -0.001993 0.005215 -0.003222 10 Atom -0.007193 0.015967 -0.008775 11 Atom -0.007210 0.010945 -0.003735 12 Atom -0.000237 0.001243 -0.001007 13 Atom -0.004344 0.006207 -0.001863 14 Atom -0.002898 0.006131 -0.003233 15 Atom 0.003998 0.001738 -0.005736 16 Atom 0.045950 -0.020995 -0.024955 17 Atom 0.076801 -0.038945 -0.037857 18 Atom 0.033895 -0.015676 -0.018218 19 Atom 1.738667 -0.830279 -0.908388 20 Atom 2.738719 -1.365278 -1.373441 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.001586 0.000182 0.000201 2 Atom 0.002447 0.001074 0.000349 3 Atom 0.001736 0.001091 0.000549 4 Atom 0.001197 -0.000186 -0.000047 5 Atom 0.004961 -0.000968 -0.000651 6 Atom 0.003255 -0.001898 -0.001828 7 Atom 0.010798 0.013946 0.004421 8 Atom 0.008768 0.004714 0.005936 9 Atom 0.002707 0.000865 0.001378 10 Atom 0.002265 -0.001119 -0.000472 11 Atom 0.001748 -0.000923 -0.010870 12 Atom -0.014711 -0.016575 0.010300 13 Atom -0.007275 -0.003468 0.005195 14 Atom -0.002223 -0.000764 0.000531 15 Atom -0.007700 0.001049 -0.000493 16 Atom 0.014152 -0.008178 -0.000357 17 Atom 0.000723 0.000254 -0.000820 18 Atom -0.004596 0.001084 -0.002310 19 Atom -0.248390 -0.278828 0.040185 20 Atom -0.353570 -0.422757 0.058283 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0011 -0.592 -0.211 -0.198 0.0832 -0.1996 0.9763 1 H(1) Bbb -0.0010 -0.555 -0.198 -0.185 0.7027 -0.6829 -0.1995 Bcc 0.0022 1.147 0.409 0.383 0.7066 0.7027 0.0834 Baa -0.0022 -0.295 -0.105 -0.098 -0.4707 0.5915 0.6547 2 C(13) Bbb -0.0018 -0.236 -0.084 -0.079 0.1966 -0.6531 0.7313 Bcc 0.0040 0.531 0.189 0.177 0.8601 0.4729 0.1911 Baa -0.0015 -0.817 -0.292 -0.273 -0.5379 0.6298 0.5604 3 H(1) Bbb -0.0014 -0.765 -0.273 -0.255 0.0774 -0.6250 0.7768 Bcc 0.0030 1.582 0.564 0.528 0.8395 0.4612 0.2875 Baa -0.0011 -0.573 -0.205 -0.191 0.3354 -0.6097 0.7182 4 H(1) Bbb -0.0010 -0.534 -0.191 -0.178 -0.2685 0.6689 0.6932 Bcc 0.0021 1.107 0.395 0.369 0.9030 0.4253 -0.0606 Baa -0.0038 -0.505 -0.180 -0.168 0.1455 -0.0199 0.9892 5 C(13) Bbb -0.0034 -0.459 -0.164 -0.153 -0.5707 0.8150 0.1003 Bcc 0.0072 0.964 0.344 0.321 0.8082 0.5791 -0.1072 Baa -0.0027 -1.422 -0.508 -0.474 -0.0298 0.5294 0.8479 6 H(1) Bbb -0.0024 -1.302 -0.465 -0.434 0.7237 -0.5736 0.3836 Bcc 0.0051 2.724 0.972 0.909 0.6894 0.6251 -0.3660 Baa -0.0155 -2.075 -0.740 -0.692 -0.5793 0.1875 0.7933 7 C(13) Bbb -0.0063 -0.846 -0.302 -0.282 -0.2764 0.8703 -0.4075 Bcc 0.0218 2.921 1.042 0.974 0.7668 0.4554 0.4523 Baa -0.0082 -4.377 -1.562 -1.460 0.8488 -0.4939 -0.1888 8 H(1) Bbb -0.0059 -3.140 -1.120 -1.047 -0.0642 -0.4507 0.8904 Bcc 0.0141 7.517 2.682 2.508 0.5248 0.7436 0.4142 Baa -0.0037 -1.958 -0.699 -0.653 -0.4635 0.0037 0.8861 9 H(1) Bbb -0.0027 -1.446 -0.516 -0.482 0.8268 -0.3579 0.4340 Bcc 0.0064 3.403 1.214 1.135 0.3187 0.9338 0.1628 Baa -0.0094 -1.257 -0.449 -0.419 0.4784 -0.0264 0.8777 10 C(13) Bbb -0.0068 -0.917 -0.327 -0.306 0.8727 -0.0966 -0.4786 Bcc 0.0162 2.174 0.776 0.725 0.0975 0.9950 -0.0232 Baa -0.0095 -5.075 -1.811 -1.693 -0.0023 0.4694 0.8830 11 H(1) Bbb -0.0074 -3.933 -1.403 -1.312 0.9966 -0.0711 0.0404 Bcc 0.0169 9.008 3.214 3.005 0.0818 0.8801 -0.4677 Baa -0.0180 -2.421 -0.864 -0.808 0.7670 0.2755 0.5795 12 C(13) Bbb -0.0098 -1.315 -0.469 -0.439 0.1700 0.7837 -0.5975 Bcc 0.0278 3.737 1.333 1.246 0.6188 -0.5568 -0.5542 Baa -0.0082 -4.365 -1.558 -1.456 0.9028 0.3947 0.1710 13 H(1) Bbb -0.0044 -2.350 -0.839 -0.784 0.0171 -0.4302 0.9026 Bcc 0.0126 6.715 2.396 2.240 -0.4298 0.8119 0.3951 Baa -0.0040 -2.120 -0.757 -0.707 0.7347 0.1266 0.6665 14 H(1) Bbb -0.0027 -1.453 -0.518 -0.485 -0.6381 -0.2047 0.7422 Bcc 0.0067 3.573 1.275 1.192 -0.2304 0.9706 0.0696 Baa -0.0059 -3.153 -1.125 -1.052 -0.2442 -0.1845 0.9520 15 H(1) Bbb -0.0048 -2.570 -0.917 -0.857 0.6075 0.7361 0.2985 Bcc 0.0107 5.723 2.042 1.909 0.7558 -0.6512 0.0677 Baa -0.0265 1.914 0.683 0.638 0.1814 -0.4121 0.8929 16 O(17) Bbb -0.0232 1.682 0.600 0.561 -0.1303 0.8899 0.4372 Bcc 0.0497 -3.596 -1.283 -1.199 0.9747 0.1957 -0.1077 Baa -0.0394 2.850 1.017 0.951 -0.0065 0.8813 0.4724 17 O(17) Bbb -0.0374 2.707 0.966 0.903 0.0010 -0.4725 0.8814 Bcc 0.0768 -5.558 -1.983 -1.854 1.0000 0.0062 0.0022 Baa -0.0196 -10.470 -3.736 -3.492 0.0283 0.5292 0.8480 18 H(1) Bbb -0.0147 -7.857 -2.803 -2.621 0.0915 0.8434 -0.5294 Bcc 0.0343 18.327 6.539 6.113 0.9954 -0.0926 0.0246 Baa -0.9398 68.002 24.265 22.683 0.0872 -0.1628 0.9828 19 O(17) Bbb -0.8520 61.650 21.998 20.564 0.1106 0.9820 0.1529 Bcc 1.7918 -129.653 -46.263 -43.247 0.9900 -0.0954 -0.1037 Baa -1.4306 103.515 36.937 34.529 0.0401 -0.5359 0.8433 20 O(17) Bbb -1.3818 99.985 35.677 33.352 0.1262 0.8400 0.5278 Bcc 2.8124 -203.500 -72.614 -67.880 0.9912 -0.0853 -0.1013 --------------------------------------------------------------------------------- Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0008 -0.0008 0.0012 4.2476 5.4501 7.8776 Low frequencies --- 52.4187 125.7079 135.5736 Diagonal vibrational polarizability: 13.3724967 22.9870210 8.5117575 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 -- 52.4170 125.7038 135.5636 Red. masses -- 5.1133 5.2301 6.5211 Frc consts -- 0.0083 0.0487 0.0706 IR Inten -- 0.4285 1.8044 2.7041 Atom AN X Y Z X Y Z X Y Z 1 1 -0.01 -0.07 0.33 -0.15 0.17 -0.08 0.10 0.01 0.04 2 6 -0.01 -0.06 0.18 0.00 0.17 -0.08 0.09 0.02 -0.04 3 1 -0.06 -0.20 0.12 0.14 0.19 -0.08 0.12 -0.05 -0.07 4 1 0.01 0.01 0.18 0.00 0.31 -0.15 0.07 0.05 -0.09 5 6 0.02 0.07 0.05 0.03 -0.01 0.01 0.07 0.07 -0.04 6 1 0.07 0.20 0.11 -0.09 -0.02 0.00 0.09 0.06 -0.04 7 6 -0.02 -0.01 0.02 0.03 -0.18 0.08 0.07 0.10 -0.04 8 1 -0.03 -0.02 0.01 0.05 -0.37 -0.01 0.10 0.17 -0.01 9 1 -0.07 -0.01 0.03 0.02 -0.22 0.29 0.03 0.11 -0.13 10 6 0.03 -0.07 -0.04 0.02 -0.04 0.03 0.07 -0.04 0.01 11 1 0.12 -0.22 -0.08 0.09 -0.03 0.03 -0.02 0.00 0.02 12 6 -0.01 0.04 -0.21 0.06 0.10 -0.01 0.05 -0.23 0.11 13 1 -0.09 0.21 -0.16 -0.01 0.14 0.00 0.18 -0.24 0.11 14 1 -0.01 0.05 -0.39 0.18 0.10 -0.04 -0.11 -0.23 0.11 15 1 0.03 -0.03 -0.23 0.04 0.19 -0.03 0.06 -0.36 0.17 16 8 0.00 0.11 -0.14 0.19 0.01 0.00 0.02 0.06 -0.02 17 8 0.02 -0.05 -0.25 0.17 0.01 0.01 -0.27 0.06 0.01 18 1 0.02 -0.06 -0.26 0.21 -0.12 -0.10 -0.25 -0.05 -0.26 19 8 0.02 -0.09 0.16 -0.13 -0.03 -0.01 0.30 -0.05 -0.03 20 8 -0.05 0.06 0.25 -0.36 -0.05 -0.01 -0.33 0.03 0.05 4 5 6 A A A Frequencies -- 175.5236 199.3240 225.0472 Red. masses -- 2.5151 3.0494 1.2756 Frc consts -- 0.0457 0.0714 0.0381 IR Inten -- 0.4649 3.7526 0.5184 Atom AN X Y Z X Y Z X Y Z 1 1 -0.04 0.01 0.01 0.25 -0.05 -0.36 -0.25 -0.10 0.52 2 6 -0.08 -0.01 0.15 0.00 -0.09 0.00 -0.01 -0.04 0.01 3 1 -0.35 0.11 0.22 -0.22 0.21 0.15 0.25 -0.48 -0.20 4 1 0.04 -0.13 0.41 -0.01 -0.49 0.18 -0.04 0.42 -0.25 5 6 0.05 -0.02 -0.07 -0.04 -0.03 0.02 -0.01 -0.02 -0.01 6 1 0.20 -0.03 -0.07 -0.02 -0.03 0.01 0.01 -0.03 -0.01 7 6 -0.01 0.03 -0.19 -0.03 0.06 0.02 -0.02 0.03 -0.04 8 1 -0.01 0.14 -0.13 -0.05 0.07 0.03 -0.04 0.09 -0.01 9 1 0.00 0.05 -0.29 0.02 0.06 -0.01 0.00 0.04 -0.11 10 6 -0.06 -0.01 -0.07 -0.02 0.05 0.01 -0.03 0.02 -0.02 11 1 -0.21 -0.03 -0.08 -0.02 0.09 0.02 -0.06 0.03 -0.02 12 6 0.05 0.00 0.15 -0.08 -0.08 -0.01 -0.03 -0.02 0.02 13 1 0.29 0.09 0.19 -0.13 -0.20 -0.06 0.00 -0.05 0.01 14 1 0.01 0.00 0.04 -0.14 -0.08 0.12 -0.06 -0.02 0.04 15 1 -0.06 -0.09 0.37 -0.03 -0.06 -0.10 -0.03 -0.04 0.03 16 8 0.11 -0.02 -0.03 -0.10 -0.03 0.00 0.01 -0.03 0.01 17 8 0.03 0.00 -0.01 0.25 -0.01 -0.02 0.08 -0.01 0.02 18 1 0.03 0.02 -0.05 0.31 -0.08 0.18 0.08 -0.01 0.07 19 8 -0.08 -0.02 -0.01 0.11 0.05 -0.02 0.01 0.02 -0.01 20 8 -0.03 0.03 0.02 -0.13 0.09 0.01 -0.02 0.05 0.01 7 8 9 A A A Frequencies -- 230.0601 250.2386 313.1827 Red. masses -- 1.1419 3.7560 3.4427 Frc consts -- 0.0356 0.1386 0.1990 IR Inten -- 0.6186 3.2630 2.0764 Atom AN X Y Z X Y Z X Y Z 1 1 0.05 -0.03 0.01 -0.28 0.17 -0.20 0.38 -0.06 -0.08 2 6 0.02 -0.03 -0.01 -0.11 0.16 -0.04 0.17 -0.08 -0.03 3 1 0.04 -0.05 -0.02 -0.07 0.32 0.03 0.18 -0.05 -0.02 4 1 0.00 -0.04 -0.04 -0.07 0.23 0.01 0.09 -0.27 -0.09 5 6 -0.01 0.01 0.01 -0.04 -0.08 0.03 0.08 0.02 0.02 6 1 -0.02 0.02 0.02 -0.10 -0.15 0.00 0.08 0.05 0.03 7 6 0.00 0.00 0.02 -0.03 -0.04 0.04 0.01 -0.03 0.02 8 1 -0.01 -0.02 0.01 -0.07 -0.12 0.01 0.01 -0.06 0.00 9 1 -0.02 0.00 0.05 0.07 -0.05 0.12 0.02 -0.03 0.07 10 6 0.01 0.00 0.01 -0.02 0.07 0.01 -0.06 0.04 0.02 11 1 0.01 0.00 0.01 -0.01 0.13 0.03 -0.06 0.08 0.03 12 6 0.01 0.02 0.00 -0.07 -0.02 0.00 -0.19 -0.14 -0.03 13 1 0.26 0.50 0.18 0.06 0.18 0.08 -0.18 -0.13 -0.03 14 1 -0.23 0.03 -0.54 -0.26 -0.01 -0.23 -0.48 -0.13 -0.08 15 1 -0.01 -0.43 0.30 -0.04 -0.29 0.12 -0.07 -0.40 -0.09 16 8 -0.05 0.01 0.01 0.11 -0.08 0.03 0.19 0.03 -0.01 17 8 0.03 0.02 0.01 -0.05 -0.24 -0.06 -0.04 0.03 0.02 18 1 0.03 0.02 0.06 -0.06 -0.26 -0.23 -0.06 0.06 -0.14 19 8 0.01 0.00 -0.01 0.13 0.08 -0.02 -0.18 0.06 0.01 20 8 -0.01 -0.04 -0.04 0.06 0.16 0.03 0.02 0.08 0.02 10 11 12 A A A Frequencies -- 331.1930 364.6056 407.6226 Red. masses -- 2.9740 3.1907 1.6641 Frc consts -- 0.1922 0.2499 0.1629 IR Inten -- 18.4045 7.5514 40.9157 Atom AN X Y Z X Y Z X Y Z 1 1 0.06 0.11 -0.09 0.00 0.09 -0.05 0.22 -0.01 -0.06 2 6 0.09 0.10 -0.01 0.06 0.09 0.01 0.07 -0.02 -0.04 3 1 0.19 0.17 0.01 0.16 0.14 0.03 0.18 -0.01 -0.04 4 1 0.06 0.10 -0.07 0.04 0.12 -0.05 -0.04 -0.15 -0.17 5 6 0.06 0.02 0.07 0.03 0.04 0.08 -0.04 0.04 0.09 6 1 0.09 -0.05 0.04 0.02 0.04 0.08 -0.03 0.03 0.08 7 6 0.01 0.20 -0.04 0.01 -0.06 0.01 -0.09 0.02 -0.02 8 1 0.00 0.58 0.15 -0.07 -0.18 -0.05 -0.17 0.01 -0.02 9 1 -0.02 0.27 -0.46 -0.10 -0.09 0.15 -0.14 0.02 -0.03 10 6 -0.01 -0.01 0.04 0.08 -0.04 -0.13 -0.06 -0.04 -0.08 11 1 -0.03 -0.06 0.02 0.09 -0.01 -0.12 -0.08 -0.05 -0.09 12 6 -0.04 0.01 -0.02 0.14 -0.14 0.01 0.04 0.04 0.03 13 1 -0.10 0.02 -0.02 0.35 -0.25 -0.01 0.13 0.02 0.03 14 1 -0.04 0.01 -0.03 0.05 -0.14 0.12 0.17 0.03 0.07 15 1 -0.01 0.00 -0.07 0.08 -0.19 0.14 -0.07 0.16 0.14 16 8 -0.01 0.01 0.07 -0.15 0.03 0.05 0.01 0.06 0.06 17 8 0.03 -0.19 -0.07 0.01 -0.07 -0.04 0.00 -0.03 0.02 18 1 -0.09 0.16 0.16 -0.14 0.42 0.42 0.20 -0.61 -0.45 19 8 -0.07 -0.01 0.04 -0.14 -0.03 -0.06 0.01 -0.05 -0.04 20 8 -0.05 -0.14 -0.04 0.01 0.16 0.03 0.02 0.03 0.01 13 14 15 A A A Frequencies -- 446.3071 524.9483 576.5711 Red. masses -- 1.6936 2.5908 2.6538 Frc consts -- 0.1988 0.4206 0.5198 IR Inten -- 74.3364 1.4385 3.8386 Atom AN X Y Z X Y Z X Y Z 1 1 -0.16 0.04 0.03 0.02 0.08 0.06 -0.17 0.05 -0.14 2 6 -0.02 0.04 0.03 0.14 0.09 0.06 0.08 0.05 0.05 3 1 -0.07 0.06 0.04 0.13 0.09 0.07 0.28 0.25 0.13 4 1 0.06 0.17 0.11 0.20 0.20 0.11 0.10 0.21 0.01 5 6 0.04 -0.01 -0.03 0.14 0.04 -0.05 0.06 -0.14 0.09 6 1 0.07 -0.03 -0.04 0.28 -0.01 -0.07 0.04 0.02 0.17 7 6 0.09 0.04 0.00 0.03 -0.06 -0.11 0.00 -0.07 0.05 8 1 0.15 0.06 0.01 0.06 -0.47 -0.31 -0.04 0.39 0.27 9 1 0.08 0.05 -0.05 0.02 -0.15 0.38 0.01 0.03 -0.46 10 6 0.08 0.02 0.03 -0.11 0.04 -0.03 -0.05 -0.12 0.07 11 1 0.10 0.02 0.03 -0.24 -0.01 -0.05 -0.02 0.04 0.11 12 6 0.03 -0.07 -0.04 -0.14 0.06 0.03 -0.06 0.03 0.03 13 1 0.01 -0.11 -0.05 -0.17 0.07 0.03 -0.19 0.18 0.07 14 1 -0.13 -0.07 -0.02 -0.10 0.07 0.03 0.13 0.03 -0.11 15 1 0.11 -0.20 -0.10 -0.15 0.11 0.02 -0.08 0.14 0.00 16 8 -0.10 -0.03 -0.01 -0.13 -0.02 0.02 -0.04 -0.06 -0.11 17 8 0.00 0.03 0.03 0.01 -0.03 0.01 -0.02 0.12 -0.02 18 1 0.26 -0.68 -0.42 0.04 -0.09 0.06 0.04 -0.01 -0.02 19 8 -0.10 0.04 0.03 0.07 -0.02 0.02 0.01 -0.05 -0.09 20 8 0.00 -0.01 -0.01 0.00 -0.04 0.01 0.01 0.10 -0.01 16 17 18 A A A Frequencies -- 643.5931 799.4964 842.3859 Red. masses -- 2.8934 5.1889 3.6178 Frc consts -- 0.7061 1.9541 1.5126 IR Inten -- 0.6907 5.6127 2.0152 Atom AN X Y Z X Y Z X Y Z 1 1 -0.16 0.01 -0.19 -0.13 -0.02 0.03 -0.25 -0.08 -0.27 2 6 0.03 0.00 0.02 -0.01 -0.01 -0.03 -0.14 -0.09 -0.03 3 1 0.31 0.21 0.10 -0.21 -0.03 -0.02 0.19 0.09 0.02 4 1 -0.02 0.12 -0.12 0.13 0.08 0.17 -0.28 -0.05 -0.29 5 6 -0.01 -0.14 0.13 0.03 0.00 -0.04 0.02 -0.11 0.11 6 1 0.01 0.01 0.19 -0.10 -0.02 -0.04 0.18 -0.07 0.11 7 6 -0.08 0.01 -0.01 0.09 0.19 0.20 0.16 -0.12 -0.15 8 1 -0.43 -0.05 -0.04 0.05 0.03 0.12 0.13 0.01 -0.08 9 1 0.12 0.00 0.05 0.22 0.17 0.35 0.32 -0.10 -0.25 10 6 0.00 0.18 -0.15 0.03 0.21 -0.08 0.05 0.08 0.01 11 1 0.02 -0.05 -0.21 0.19 0.16 -0.08 -0.05 0.10 0.01 12 6 0.03 0.00 -0.03 -0.10 0.09 0.03 -0.05 0.06 0.05 13 1 0.34 -0.24 -0.09 0.17 -0.07 -0.01 -0.20 0.00 0.02 14 1 -0.21 0.00 0.21 -0.30 0.10 0.24 -0.29 0.06 0.05 15 1 -0.01 -0.14 0.12 -0.17 0.01 0.20 0.11 -0.11 -0.13 16 8 0.02 -0.06 -0.09 0.03 -0.06 -0.04 -0.03 0.19 0.16 17 8 -0.01 0.09 -0.02 0.00 0.00 0.01 0.00 0.03 -0.08 18 1 0.00 0.06 0.00 0.00 0.00 -0.01 0.00 0.04 -0.07 19 8 0.02 0.06 0.11 -0.05 -0.35 -0.16 0.00 -0.08 -0.03 20 8 -0.01 -0.12 0.02 0.01 0.02 0.07 0.00 0.00 0.02 19 20 21 A A A Frequencies -- 903.5181 921.3246 957.6816 Red. masses -- 1.6010 2.0941 2.2478 Frc consts -- 0.7700 1.0473 1.2146 IR Inten -- 0.5267 13.4530 3.4197 Atom AN X Y Z X Y Z X Y Z 1 1 -0.29 -0.06 -0.25 0.32 0.08 0.05 0.04 0.00 0.20 2 6 -0.04 -0.07 0.00 0.00 0.06 0.07 0.10 0.03 -0.03 3 1 0.19 0.16 0.08 0.26 0.00 0.02 -0.28 -0.09 -0.05 4 1 -0.07 0.10 -0.13 -0.23 -0.15 -0.23 0.32 0.07 0.33 5 6 0.03 -0.03 0.04 -0.08 0.07 0.02 -0.01 -0.09 -0.05 6 1 0.27 -0.01 0.04 0.02 0.16 0.06 -0.21 -0.34 -0.15 7 6 -0.01 0.17 -0.01 -0.05 -0.02 -0.10 -0.10 -0.01 0.00 8 1 0.01 -0.25 -0.20 -0.07 -0.03 -0.10 -0.29 0.00 0.00 9 1 -0.03 0.08 0.47 -0.03 -0.03 -0.06 -0.06 -0.01 0.00 10 6 -0.03 -0.03 0.04 0.04 0.11 0.08 -0.02 0.08 0.05 11 1 -0.24 0.00 0.04 -0.15 0.21 0.10 -0.19 0.18 0.07 12 6 0.05 -0.07 0.00 0.09 0.01 0.04 0.10 -0.03 0.01 13 1 -0.17 0.15 0.06 -0.33 0.04 0.02 -0.19 0.05 0.02 14 1 0.31 -0.07 -0.23 -0.16 0.02 -0.11 0.03 -0.02 -0.15 15 1 0.06 0.10 -0.12 0.40 -0.18 -0.36 0.28 -0.08 -0.25 16 8 0.03 -0.01 0.00 0.00 -0.06 -0.10 0.00 -0.01 0.14 17 8 0.00 0.02 -0.02 0.00 -0.03 0.06 -0.01 0.08 -0.13 18 1 0.00 0.03 -0.01 0.00 -0.02 0.06 0.03 0.00 -0.05 19 8 -0.02 -0.01 -0.01 -0.01 -0.08 -0.03 -0.01 -0.03 -0.01 20 8 0.00 0.02 -0.01 0.00 0.00 0.02 0.00 0.00 0.01 22 23 24 A A A Frequencies -- 995.5781 1022.7104 1078.7010 Red. masses -- 2.2290 1.8031 1.9807 Frc consts -- 1.3017 1.1112 1.3579 IR Inten -- 3.6992 4.1842 2.3736 Atom AN X Y Z X Y Z X Y Z 1 1 -0.50 -0.12 -0.17 0.12 0.03 0.13 -0.04 -0.01 -0.16 2 6 0.03 -0.10 -0.08 0.01 0.04 -0.01 0.02 -0.03 0.07 3 1 -0.22 0.11 0.03 -0.12 -0.09 -0.05 0.31 0.14 0.12 4 1 0.32 0.26 0.25 0.04 -0.05 0.08 -0.06 0.07 -0.12 5 6 0.09 0.00 -0.02 -0.03 -0.06 0.02 -0.02 -0.01 -0.12 6 1 0.02 0.17 0.04 -0.28 0.03 0.07 0.31 -0.03 -0.14 7 6 -0.10 -0.04 0.01 0.10 -0.02 0.02 -0.08 -0.05 0.01 8 1 -0.26 0.05 0.06 -0.07 0.04 0.04 0.34 0.08 0.08 9 1 -0.29 -0.02 -0.09 0.54 0.01 -0.07 -0.06 -0.03 -0.11 10 6 0.01 0.02 0.01 -0.09 0.08 -0.04 -0.10 0.11 0.12 11 1 -0.04 0.06 0.03 -0.32 0.14 -0.03 0.22 0.27 0.19 12 6 0.04 0.03 0.03 0.02 -0.11 -0.03 0.05 -0.04 -0.12 13 1 -0.12 -0.03 -0.01 -0.01 0.17 0.06 0.45 -0.09 -0.11 14 1 -0.16 0.03 0.00 0.45 -0.11 -0.25 0.21 -0.05 0.06 15 1 0.20 -0.12 -0.15 -0.11 0.20 0.00 -0.14 0.03 0.16 16 8 -0.01 0.14 -0.09 -0.02 0.09 -0.06 0.00 0.04 0.03 17 8 0.02 -0.09 0.13 0.01 -0.04 0.07 0.00 -0.01 0.00 18 1 -0.05 0.04 -0.02 -0.03 0.02 -0.01 -0.01 0.01 -0.02 19 8 0.01 -0.01 0.00 -0.01 0.00 0.01 0.00 -0.03 -0.02 20 8 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 -0.01 0.02 25 26 27 A A A Frequencies -- 1113.5691 1141.4189 1157.2277 Red. masses -- 2.6935 2.0825 2.0445 Frc consts -- 1.9679 1.5986 1.6131 IR Inten -- 28.2118 5.9946 14.7512 Atom AN X Y Z X Y Z X Y Z 1 1 -0.10 -0.03 -0.07 0.04 0.01 0.00 0.36 0.09 0.21 2 6 -0.10 -0.02 -0.08 0.03 0.01 0.03 -0.09 0.11 -0.04 3 1 -0.21 -0.10 -0.11 0.10 0.03 0.04 -0.17 -0.32 -0.22 4 1 -0.13 -0.08 -0.10 0.01 0.01 -0.01 -0.24 -0.33 -0.10 5 6 0.19 0.18 0.05 -0.04 -0.05 -0.05 0.17 -0.14 0.04 6 1 0.30 0.31 0.12 0.03 -0.12 -0.09 0.40 -0.28 -0.05 7 6 0.00 -0.10 0.05 -0.07 0.00 -0.05 -0.07 0.03 0.01 8 1 -0.18 0.19 0.20 -0.18 -0.07 -0.09 -0.22 -0.03 -0.02 9 1 -0.23 -0.04 -0.25 -0.19 -0.01 -0.03 -0.11 0.01 0.13 10 6 -0.02 0.11 -0.06 0.22 0.05 -0.03 0.00 -0.01 0.07 11 1 -0.09 0.35 0.01 0.50 0.20 0.03 0.11 -0.06 0.06 12 6 -0.01 -0.07 0.01 -0.12 -0.08 0.07 0.01 0.01 -0.03 13 1 -0.07 0.15 0.08 -0.21 0.31 0.20 0.11 -0.05 -0.04 14 1 0.27 -0.07 -0.19 0.31 -0.07 -0.14 -0.02 0.01 0.07 15 1 -0.06 0.16 -0.03 -0.28 0.31 0.11 -0.02 -0.03 0.05 16 8 -0.01 -0.12 0.04 0.00 0.03 0.00 -0.03 0.06 -0.05 17 8 -0.01 0.03 -0.05 0.00 -0.01 0.01 0.00 0.00 0.03 18 1 0.04 -0.07 0.03 -0.01 0.01 -0.03 -0.01 0.02 -0.03 19 8 0.00 0.01 0.00 -0.02 0.00 0.00 0.00 -0.01 0.00 20 8 0.00 -0.04 0.04 0.00 -0.02 0.02 0.00 0.02 -0.01 28 29 30 A A A Frequencies -- 1206.4666 1237.3791 1283.7572 Red. masses -- 2.6098 2.7417 1.6441 Frc consts -- 2.2381 2.4733 1.5964 IR Inten -- 10.7359 3.1555 7.4752 Atom AN X Y Z X Y Z X Y Z 1 1 -0.18 -0.04 0.14 0.00 0.00 0.11 -0.03 0.00 0.11 2 6 0.04 -0.01 -0.10 0.01 0.02 -0.03 0.01 0.01 -0.04 3 1 -0.37 -0.03 -0.08 -0.11 -0.04 -0.04 -0.09 -0.02 -0.04 4 1 0.22 0.03 0.21 0.06 -0.05 0.09 0.07 -0.05 0.09 5 6 -0.03 0.05 0.19 -0.03 -0.05 0.09 -0.04 -0.03 0.09 6 1 -0.21 0.17 0.26 0.00 -0.19 0.03 0.18 -0.24 -0.02 7 6 0.00 0.00 -0.19 0.03 0.04 -0.02 0.00 -0.01 0.01 8 1 0.00 -0.11 -0.25 0.47 -0.06 -0.08 0.75 0.05 0.04 9 1 0.00 -0.04 0.06 -0.31 0.01 0.07 -0.41 -0.02 -0.02 10 6 0.03 0.04 0.19 -0.03 -0.07 -0.06 -0.05 0.06 -0.08 11 1 0.20 0.00 0.19 0.02 0.65 0.15 0.13 -0.02 -0.10 12 6 -0.04 -0.01 -0.09 0.01 0.03 0.00 0.01 -0.02 0.04 13 1 0.35 -0.02 -0.07 0.02 -0.08 -0.04 -0.10 0.05 0.06 14 1 0.16 -0.02 0.15 -0.08 0.03 0.00 0.00 -0.02 -0.14 15 1 -0.22 0.03 0.21 0.03 -0.04 0.00 0.07 0.08 -0.12 16 8 0.01 -0.05 -0.02 0.00 0.01 -0.04 0.01 0.01 -0.03 17 8 -0.01 0.02 -0.01 0.00 0.00 0.01 0.00 0.01 0.00 18 1 0.02 -0.03 0.06 -0.01 0.04 0.00 0.00 0.00 0.02 19 8 0.00 -0.04 0.00 0.00 0.12 -0.16 0.01 -0.05 0.10 20 8 0.00 0.03 -0.03 0.01 -0.12 0.20 0.00 0.04 -0.08 31 32 33 A A A Frequencies -- 1306.8002 1364.2756 1385.7731 Red. masses -- 1.2025 1.3358 1.2946 Frc consts -- 1.2099 1.4649 1.4647 IR Inten -- 0.8705 1.1538 6.0555 Atom AN X Y Z X Y Z X Y Z 1 1 0.01 0.00 0.09 -0.09 0.00 -0.17 0.15 0.03 0.06 2 6 0.01 0.01 -0.05 0.00 -0.01 0.05 -0.03 0.03 -0.01 3 1 -0.11 0.00 -0.04 -0.01 -0.06 0.02 0.13 -0.04 -0.05 4 1 0.11 0.03 0.10 -0.13 -0.02 -0.15 0.04 -0.04 0.12 5 6 -0.04 0.01 0.01 0.10 0.04 0.02 0.02 -0.11 -0.06 6 1 0.49 0.22 0.08 -0.57 -0.26 -0.09 -0.19 0.74 0.34 7 6 -0.08 0.00 0.00 -0.01 0.01 -0.04 0.03 0.03 -0.01 8 1 0.09 -0.01 0.00 0.03 0.01 -0.03 0.10 -0.04 -0.05 9 1 0.62 0.02 0.00 0.07 0.00 0.06 -0.34 0.01 0.03 10 6 -0.04 -0.02 -0.02 -0.10 0.02 0.00 -0.04 0.03 0.00 11 1 0.44 -0.11 -0.03 0.60 -0.21 -0.04 0.18 -0.15 -0.05 12 6 0.01 0.00 0.05 0.01 -0.01 0.05 0.00 -0.01 0.02 13 1 -0.11 -0.01 0.03 -0.01 -0.05 0.03 0.02 -0.01 0.01 14 1 -0.01 0.00 -0.08 0.07 -0.01 -0.16 0.02 -0.01 -0.08 15 1 0.10 -0.04 -0.09 0.13 -0.02 -0.14 0.04 0.03 -0.07 16 8 0.00 -0.01 0.01 -0.01 0.00 -0.01 0.00 0.00 0.05 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 18 1 0.01 -0.01 0.03 0.00 0.00 -0.01 -0.03 0.05 -0.10 19 8 0.00 0.02 -0.02 0.00 0.01 -0.02 0.00 0.01 -0.01 20 8 0.00 -0.01 0.02 0.00 -0.01 0.02 0.00 0.00 0.01 34 35 36 A A A Frequencies -- 1398.9272 1415.8472 1418.8474 Red. masses -- 1.4781 1.4264 1.3278 Frc consts -- 1.7043 1.6848 1.5749 IR Inten -- 8.7858 22.8618 11.7580 Atom AN X Y Z X Y Z X Y Z 1 1 0.04 0.01 -0.07 0.31 -0.02 0.11 0.42 -0.04 0.25 2 6 -0.02 0.00 0.01 -0.08 -0.04 -0.04 -0.09 -0.05 -0.06 3 1 0.03 -0.05 -0.02 0.27 0.17 0.04 0.34 0.33 0.09 4 1 -0.03 0.01 -0.01 0.13 0.18 0.21 0.20 0.26 0.28 5 6 0.06 -0.02 -0.01 0.06 0.01 0.01 0.00 0.03 0.02 6 1 -0.29 0.18 0.09 -0.17 -0.06 -0.01 0.04 -0.19 -0.08 7 6 -0.06 0.03 -0.01 -0.08 -0.01 0.00 0.07 0.00 -0.01 8 1 0.11 -0.07 -0.07 0.25 0.03 0.02 -0.26 -0.02 -0.02 9 1 0.27 0.04 0.02 0.17 0.00 0.01 -0.10 0.00 -0.02 10 6 0.00 -0.09 -0.05 0.07 0.00 0.00 -0.06 0.00 0.01 11 1 0.11 0.77 0.23 -0.25 -0.01 -0.02 0.25 0.04 0.04 12 6 0.03 0.02 -0.01 -0.10 0.04 0.04 0.05 -0.02 -0.02 13 1 -0.13 -0.03 -0.04 0.34 -0.22 -0.03 -0.18 0.10 0.01 14 1 -0.16 0.02 0.05 0.38 0.03 -0.16 -0.19 -0.02 0.06 15 1 -0.06 0.00 0.12 0.17 -0.23 -0.23 -0.08 0.11 0.12 16 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 17 8 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.02 -0.05 0.06 0.00 -0.01 0.00 0.00 0.00 0.01 19 8 0.00 -0.04 0.09 0.00 0.00 0.00 0.00 0.00 0.01 20 8 0.00 0.02 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1421.0508 1449.4983 1468.2941 Red. masses -- 1.4219 1.1116 1.0809 Frc consts -- 1.6917 1.3760 1.3729 IR Inten -- 9.0241 54.5339 7.8654 Atom AN X Y Z X Y Z X Y Z 1 1 -0.06 0.00 0.03 0.00 -0.01 0.03 0.04 0.01 -0.10 2 6 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.01 3 1 -0.07 0.02 0.01 -0.04 0.04 0.02 0.03 -0.08 -0.04 4 1 -0.02 -0.03 -0.05 -0.01 0.01 -0.03 0.04 0.04 0.06 5 6 -0.07 0.00 -0.01 -0.01 0.02 0.01 -0.01 -0.01 -0.01 6 1 0.24 -0.03 -0.04 0.02 -0.05 -0.01 0.02 0.03 0.01 7 6 0.12 0.01 0.00 0.00 -0.01 -0.01 0.01 -0.04 -0.07 8 1 -0.45 -0.04 -0.02 0.00 0.08 0.03 -0.04 0.63 0.28 9 1 -0.21 0.01 -0.01 0.05 -0.02 0.09 0.00 -0.15 0.65 10 6 -0.06 -0.04 -0.02 0.00 -0.01 0.00 0.01 0.00 -0.01 11 1 0.26 0.32 0.11 0.00 0.07 0.02 -0.01 0.03 0.00 12 6 -0.06 0.05 0.05 0.00 0.00 0.00 0.01 0.00 0.00 13 1 0.25 -0.34 -0.08 -0.02 -0.02 -0.01 -0.06 -0.09 -0.03 14 1 0.31 0.03 -0.28 0.00 0.00 0.00 -0.02 0.00 -0.09 15 1 0.17 -0.21 -0.19 -0.01 -0.01 0.02 -0.05 0.03 0.07 16 8 0.01 0.00 0.00 -0.03 -0.04 0.02 0.01 0.01 0.00 17 8 0.00 0.00 0.00 0.05 0.00 0.03 -0.01 0.00 0.00 18 1 0.01 -0.01 0.02 -0.23 0.51 -0.80 0.03 -0.08 0.09 19 8 0.00 -0.02 0.04 0.00 -0.01 0.01 0.00 0.00 0.00 20 8 0.00 0.01 -0.03 0.00 0.00 -0.01 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1492.2924 1494.4115 1506.3602 Red. masses -- 1.0494 1.0476 1.0515 Frc consts -- 1.3770 1.3785 1.4058 IR Inten -- 5.6584 13.5248 5.1147 Atom AN X Y Z X Y Z X Y Z 1 1 -0.36 -0.07 0.56 -0.11 -0.01 0.13 0.02 -0.01 0.07 2 6 0.02 0.01 -0.04 0.00 0.01 -0.01 0.01 -0.01 0.00 3 1 0.16 0.40 0.14 0.08 0.07 0.02 -0.07 0.09 0.04 4 1 -0.13 -0.48 -0.03 -0.02 -0.15 0.03 -0.03 0.02 -0.08 5 6 0.03 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 -0.01 6 1 -0.09 0.01 -0.02 -0.02 0.01 0.00 0.00 0.01 0.00 7 6 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 8 1 0.00 0.06 0.03 -0.01 0.10 0.05 -0.05 0.07 0.03 9 1 0.05 -0.01 0.06 -0.03 -0.02 0.10 0.03 -0.02 0.10 10 6 0.01 0.00 0.01 -0.02 0.00 -0.03 -0.01 -0.03 0.00 11 1 -0.03 -0.01 0.00 0.10 0.04 -0.01 0.00 0.09 0.04 12 6 0.01 0.00 0.01 -0.02 0.01 -0.03 -0.03 -0.04 0.01 13 1 -0.01 -0.14 -0.05 -0.14 0.41 0.11 0.51 0.36 0.17 14 1 -0.07 0.01 -0.17 0.36 -0.01 0.56 -0.29 -0.02 0.18 15 1 -0.06 0.10 0.05 0.17 -0.48 -0.03 0.15 0.35 -0.50 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.01 -0.02 0.03 0.00 -0.01 0.01 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 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 -- 1509.1976 3051.6530 3060.8015 Red. masses -- 1.0540 1.0829 1.0383 Frc consts -- 1.4145 5.9417 5.7310 IR Inten -- 1.4479 15.8817 12.3442 Atom AN X Y Z X Y Z X Y Z 1 1 -0.28 0.03 -0.23 -0.01 0.15 0.01 -0.04 0.63 0.05 2 6 -0.03 0.04 0.00 -0.01 -0.01 0.00 -0.03 -0.03 -0.02 3 1 0.51 -0.36 -0.21 0.00 0.00 0.01 0.02 -0.21 0.47 4 1 0.17 -0.35 0.48 0.10 -0.03 -0.06 0.42 -0.12 -0.26 5 6 -0.02 0.04 0.01 0.00 0.03 -0.07 0.00 -0.01 0.01 6 1 0.02 -0.08 -0.05 0.03 -0.40 0.88 -0.01 0.07 -0.15 7 6 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.01 8 1 -0.06 -0.04 -0.02 0.00 0.06 -0.11 0.00 0.04 -0.06 9 1 0.04 0.01 -0.06 0.00 0.00 0.00 0.00 -0.16 -0.03 10 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.01 0.02 0.01 0.00 0.01 -0.01 0.00 0.00 0.01 12 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.09 0.03 0.02 0.00 0.00 0.01 0.00 -0.02 0.05 14 1 -0.07 0.00 -0.01 0.00 0.00 0.00 0.00 0.06 0.00 15 1 0.01 0.08 -0.08 0.00 0.00 0.00 -0.04 -0.02 -0.03 16 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 3062.2961 3072.5227 3091.1024 Red. masses -- 1.0354 1.0607 1.0867 Frc consts -- 5.7209 5.8997 6.1179 IR Inten -- 9.6126 16.3576 9.7160 Atom AN X Y Z X Y Z X Y Z 1 1 0.01 -0.08 -0.01 -0.01 0.09 0.01 0.00 -0.01 0.00 2 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 3 1 0.00 0.03 -0.06 0.00 -0.04 0.08 0.00 -0.01 0.01 4 1 -0.06 0.02 0.04 0.09 -0.02 -0.05 0.01 0.00 -0.01 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 -0.02 0.03 0.00 0.00 0.00 7 6 0.00 0.01 0.01 0.00 -0.04 -0.05 0.00 -0.02 0.01 8 1 0.00 0.04 -0.07 0.00 -0.27 0.52 0.00 0.06 -0.12 9 1 0.00 -0.12 -0.02 -0.02 0.76 0.12 -0.01 0.19 0.03 10 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.02 -0.08 11 1 0.00 -0.01 0.02 0.00 0.02 -0.07 -0.04 -0.29 0.91 12 6 0.04 -0.02 -0.02 0.01 0.00 0.00 0.00 -0.01 0.01 13 1 -0.02 -0.19 0.53 -0.01 -0.04 0.11 0.00 0.04 -0.11 14 1 0.02 0.57 0.00 0.00 0.07 0.00 0.01 0.05 0.00 15 1 -0.45 -0.17 -0.28 -0.09 -0.03 -0.05 -0.05 -0.02 -0.03 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 3119.2255 3137.1302 3144.2309 Red. masses -- 1.1002 1.1013 1.1024 Frc consts -- 6.3071 6.3860 6.4211 IR Inten -- 4.4550 17.6410 14.1634 Atom AN X Y Z X Y Z X Y Z 1 1 -0.01 0.08 0.01 -0.04 0.73 0.07 0.00 0.04 0.00 2 6 0.00 -0.01 0.01 0.04 -0.08 0.00 0.00 0.00 0.00 3 1 0.00 0.04 -0.09 -0.01 0.15 -0.38 0.00 0.00 -0.01 4 1 -0.03 0.01 0.02 -0.43 0.10 0.27 -0.03 0.01 0.02 5 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 -0.04 0.09 0.00 0.02 -0.05 0.00 0.00 -0.01 7 6 0.00 0.07 -0.05 0.00 -0.01 0.00 0.00 -0.01 0.00 8 1 0.00 -0.34 0.69 0.00 0.03 -0.07 0.00 0.03 -0.06 9 1 0.02 -0.54 -0.10 0.00 0.08 0.02 0.00 0.08 0.02 10 6 0.00 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.01 11 1 -0.01 -0.06 0.19 0.00 0.00 0.00 0.00 0.02 -0.06 12 6 0.00 -0.01 0.01 0.00 0.01 0.00 -0.04 -0.08 0.00 13 1 0.00 0.04 -0.10 0.00 -0.01 0.03 0.01 0.07 -0.26 14 1 0.00 0.09 0.00 0.00 -0.05 0.00 0.01 0.79 0.01 15 1 0.00 0.00 0.00 -0.02 -0.01 -0.01 0.43 0.14 0.27 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3148.8839 3151.0043 3727.9530 Red. masses -- 1.1034 1.1032 1.0686 Frc consts -- 6.4463 6.4537 8.7497 IR Inten -- 13.0802 16.1073 54.4784 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 0.01 -0.04 -0.02 0.00 0.00 0.00 2 6 0.00 0.00 0.01 0.04 0.01 -0.08 0.00 0.00 0.00 3 1 0.00 0.02 -0.05 0.05 -0.30 0.67 0.00 0.00 0.00 4 1 0.04 -0.01 -0.02 -0.55 0.16 0.33 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 -0.03 0.08 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 -0.02 0.05 0.00 -0.02 0.04 0.00 0.00 0.00 9 1 0.00 -0.03 -0.01 0.00 -0.02 0.00 0.00 0.00 0.00 10 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.01 -0.04 0.15 0.00 -0.01 0.02 0.00 0.00 0.00 12 6 -0.04 0.02 -0.08 0.00 0.00 -0.01 0.00 0.00 0.00 13 1 -0.05 -0.25 0.70 0.00 -0.02 0.05 0.00 0.00 0.00 14 1 -0.01 -0.14 -0.02 0.00 -0.02 0.00 0.00 0.00 0.00 15 1 0.51 0.19 0.30 0.03 0.01 0.02 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 -0.02 0.01 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.92 0.38 -0.08 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 1 and mass 1.00783 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 Molecular mass: 135.06573 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 734.542591496.039991945.39021 X 0.99999 -0.00444 0.00297 Y 0.00442 0.99996 0.00759 Z -0.00300 -0.00758 0.99997 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.11792 0.05790 0.04452 Rotational constants (GHZ): 2.45696 1.20635 0.92770 Zero-point vibrational energy 437004.8 (Joules/Mol) 104.44665 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 75.42 180.86 195.05 252.54 286.78 (Kelvin) 323.79 331.00 360.04 450.60 476.51 524.59 586.48 642.14 755.28 829.56 925.99 1150.30 1212.00 1299.96 1325.58 1377.89 1432.41 1471.45 1552.01 1602.18 1642.25 1664.99 1735.83 1780.31 1847.04 1880.19 1962.89 1993.82 2012.74 2037.09 2041.40 2044.57 2085.50 2112.55 2147.07 2150.12 2167.31 2171.40 4390.64 4403.81 4405.96 4420.67 4447.40 4487.86 4513.62 4523.84 4530.54 4533.59 5363.69 Zero-point correction= 0.166446 (Hartree/Particle) Thermal correction to Energy= 0.176952 Thermal correction to Enthalpy= 0.177897 Thermal correction to Gibbs Free Energy= 0.130298 Sum of electronic and zero-point Energies= -497.700173 Sum of electronic and thermal Energies= -497.689667 Sum of electronic and thermal Enthalpies= -497.688722 Sum of electronic and thermal Free Energies= -497.736321 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 111.039 37.907 100.180 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.614 Rotational 0.889 2.981 29.149 Vibrational 109.262 31.945 29.040 Vibration 1 0.596 1.977 4.724 Vibration 2 0.611 1.927 3.011 Vibration 3 0.613 1.918 2.866 Vibration 4 0.627 1.873 2.376 Vibration 5 0.637 1.841 2.139 Vibration 6 0.650 1.803 1.918 Vibration 7 0.652 1.795 1.878 Vibration 8 0.663 1.762 1.729 Vibration 9 0.701 1.649 1.345 Vibration 10 0.714 1.613 1.254 Vibration 11 0.738 1.545 1.102 Vibration 12 0.772 1.454 0.935 Vibration 13 0.806 1.369 0.807 Vibration 14 0.880 1.195 0.599 Vibration 15 0.933 1.082 0.492 Q Log10(Q) Ln(Q) Total Bot 0.116745D-59 -59.932762 -138.000285 Total V=0 0.423714D+17 16.627073 38.285250 Vib (Bot) 0.180761D-73 -73.742895 -169.799291 Vib (Bot) 1 0.394287D+01 0.595813 1.371910 Vib (Bot) 2 0.162351D+01 0.210455 0.484591 Vib (Bot) 3 0.150170D+01 0.176582 0.406595 Vib (Bot) 4 0.114604D+01 0.059200 0.136314 Vib (Bot) 5 0.100062D+01 0.000267 0.000616 Vib (Bot) 6 0.877065D+00 -0.056968 -0.131174 Vib (Bot) 7 0.856095D+00 -0.067478 -0.155374 Vib (Bot) 8 0.779854D+00 -0.107986 -0.248648 Vib (Bot) 9 0.602659D+00 -0.219928 -0.506404 Vib (Bot) 10 0.563747D+00 -0.248916 -0.573150 Vib (Bot) 11 0.501161D+00 -0.300023 -0.690827 Vib (Bot) 12 0.434805D+00 -0.361705 -0.832858 Vib (Bot) 13 0.385385D+00 -0.414105 -0.953512 Vib (Bot) 14 0.306088D+00 -0.514154 -1.183883 Vib (Bot) 15 0.265197D+00 -0.576431 -1.327281 Vib (V=0) 0.656055D+03 2.816940 6.486244 Vib (V=0) 1 0.447445D+01 0.650740 1.498384 Vib (V=0) 2 0.219876D+01 0.342178 0.787894 Vib (V=0) 3 0.208275D+01 0.318637 0.733688 Vib (V=0) 4 0.175036D+01 0.243129 0.559824 Vib (V=0) 5 0.161858D+01 0.209135 0.481552 Vib (V=0) 6 0.150958D+01 0.178855 0.411829 Vib (V=0) 7 0.149141D+01 0.173598 0.399723 Vib (V=0) 8 0.142638D+01 0.154234 0.355137 Vib (V=0) 9 0.128307D+01 0.108250 0.249255 Vib (V=0) 10 0.125353D+01 0.098135 0.225965 Vib (V=0) 11 0.120793D+01 0.082041 0.188907 Vib (V=0) 12 0.116261D+01 0.065435 0.150670 Vib (V=0) 13 0.113129D+01 0.053572 0.123355 Vib (V=0) 14 0.108625D+01 0.035930 0.082732 Vib (V=0) 15 0.106598D+01 0.027748 0.063891 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.616983D+08 7.790273 17.937766 Rotational 0.523395D+06 5.718830 13.168092 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000001047 0.000001278 0.000000712 2 6 0.000001750 0.000002754 -0.000003539 3 1 -0.000001754 0.000001879 -0.000002353 4 1 0.000001541 0.000003029 0.000000123 5 6 -0.000003169 0.000005789 0.000009540 6 1 0.000001678 -0.000003182 0.000003380 7 6 -0.000000797 0.000000528 -0.000005073 8 1 -0.000001425 -0.000002109 -0.000000406 9 1 -0.000002968 -0.000003139 0.000002030 10 6 -0.000005863 0.000029356 0.000007904 11 1 -0.000001665 -0.000003767 0.000002949 12 6 0.000004271 -0.000005110 -0.000004512 13 1 0.000000830 -0.000001142 -0.000002475 14 1 -0.000002032 -0.000000077 0.000001342 15 1 -0.000001199 -0.000001692 0.000000828 16 8 0.000002638 -0.000008201 0.000000069 17 8 0.000008869 0.000005384 -0.000005569 18 1 -0.000004130 0.000003486 -0.000002093 19 8 0.000002685 -0.000026984 0.000003195 20 8 0.000001787 0.000001920 -0.000006051 ------------------------------------------------------------------- Cartesian Forces: Max 0.000029356 RMS 0.000006283 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000022801 RMS 0.000003447 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 --- 0.00220 0.00242 0.00347 0.00432 0.00926 Eigenvalues --- 0.01929 0.02395 0.03712 0.03763 0.04088 Eigenvalues --- 0.04432 0.04480 0.04504 0.04535 0.05395 Eigenvalues --- 0.05577 0.05983 0.06472 0.06935 0.07526 Eigenvalues --- 0.10918 0.12423 0.12488 0.13523 0.13653 Eigenvalues --- 0.14303 0.14804 0.17248 0.17937 0.19369 Eigenvalues --- 0.20011 0.20629 0.24601 0.24660 0.27659 Eigenvalues --- 0.28836 0.31290 0.31461 0.32424 0.33391 Eigenvalues --- 0.33788 0.34018 0.34315 0.34379 0.34416 Eigenvalues --- 0.34521 0.34918 0.34968 0.35055 0.35645 Eigenvalues --- 0.38223 0.45641 0.50027 0.53854 Angle between quadratic step and forces= 70.85 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00011158 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06033 0.00000 0.00000 0.00000 0.00000 2.06033 R2 2.05727 0.00000 0.00000 0.00001 0.00001 2.05728 R3 2.05699 0.00000 0.00000 0.00000 0.00000 2.05698 R4 2.87050 0.00000 0.00000 0.00001 0.00001 2.87050 R5 2.06783 0.00000 0.00000 0.00001 0.00001 2.06785 R6 2.88369 0.00000 0.00000 0.00000 0.00000 2.88369 R7 2.68935 0.00000 0.00000 -0.00002 -0.00002 2.68933 R8 2.06121 0.00000 0.00000 0.00000 0.00000 2.06121 R9 2.06286 0.00000 0.00000 0.00001 0.00001 2.06287 R10 2.86920 0.00000 0.00000 0.00002 0.00002 2.86922 R11 2.06111 0.00000 0.00000 0.00001 0.00001 2.06112 R12 2.86313 0.00001 0.00000 0.00004 0.00004 2.86317 R13 2.77343 -0.00002 0.00000 -0.00013 -0.00013 2.77330 R14 2.05827 0.00000 0.00000 0.00001 0.00001 2.05828 R15 2.05840 0.00000 0.00000 -0.00001 -0.00001 2.05839 R16 2.05733 0.00000 0.00000 0.00000 0.00000 2.05733 R17 2.68731 0.00001 0.00000 0.00002 0.00002 2.68733 R18 1.82921 0.00000 0.00000 -0.00001 -0.00001 1.82920 R19 2.45292 0.00001 0.00000 0.00002 0.00002 2.45294 A1 1.89538 0.00000 0.00000 0.00000 0.00000 1.89538 A2 1.89623 0.00000 0.00000 0.00000 0.00000 1.89623 A3 1.92545 0.00000 0.00000 0.00000 0.00000 1.92544 A4 1.89462 0.00000 0.00000 0.00000 0.00000 1.89461 A5 1.93054 0.00000 0.00000 0.00002 0.00002 1.93055 A6 1.92088 0.00000 0.00000 -0.00001 -0.00001 1.92087 A7 1.91033 0.00000 0.00000 0.00002 0.00002 1.91034 A8 1.95542 0.00000 0.00000 -0.00004 -0.00004 1.95538 A9 1.95263 0.00000 0.00000 0.00000 0.00000 1.95263 A10 1.90465 0.00000 0.00000 -0.00001 -0.00001 1.90465 A11 1.76045 0.00000 0.00000 0.00003 0.00003 1.76048 A12 1.96959 0.00000 0.00000 0.00000 0.00000 1.96959 A13 1.92038 0.00000 0.00000 0.00000 0.00000 1.92038 A14 1.88310 0.00000 0.00000 -0.00003 -0.00003 1.88307 A15 2.01846 0.00000 0.00000 -0.00001 -0.00001 2.01846 A16 1.85921 0.00000 0.00000 0.00002 0.00002 1.85923 A17 1.90704 0.00000 0.00000 0.00004 0.00004 1.90708 A18 1.86830 0.00000 0.00000 -0.00002 -0.00002 1.86829 A19 1.93250 0.00000 0.00000 -0.00004 -0.00004 1.93246 A20 1.97811 0.00000 0.00000 -0.00003 -0.00003 1.97808 A21 1.94876 0.00001 0.00000 0.00006 0.00006 1.94881 A22 1.93362 0.00000 0.00000 -0.00002 -0.00002 1.93360 A23 1.76279 0.00000 0.00000 0.00004 0.00004 1.76283 A24 1.89630 0.00000 0.00000 0.00001 0.00001 1.89630 A25 1.92393 0.00000 0.00000 0.00001 0.00001 1.92394 A26 1.91425 0.00000 0.00000 -0.00001 -0.00001 1.91425 A27 1.93383 0.00000 0.00000 -0.00002 -0.00002 1.93381 A28 1.89658 0.00000 0.00000 0.00002 0.00002 1.89660 A29 1.90055 0.00000 0.00000 0.00000 0.00000 1.90055 A30 1.89402 0.00000 0.00000 0.00001 0.00001 1.89403 A31 1.90596 0.00001 0.00000 0.00000 0.00000 1.90595 A32 1.77560 0.00001 0.00000 0.00001 0.00001 1.77561 A33 1.96866 0.00000 0.00000 0.00000 0.00000 1.96866 D1 -1.04856 0.00000 0.00000 0.00006 0.00006 -1.04850 D2 1.06662 0.00000 0.00000 0.00004 0.00004 1.06666 D3 -2.98470 0.00000 0.00000 0.00001 0.00001 -2.98469 D4 3.13722 0.00000 0.00000 0.00005 0.00005 3.13726 D5 -1.03079 0.00000 0.00000 0.00003 0.00003 -1.03076 D6 1.20107 0.00000 0.00000 0.00000 0.00000 1.20107 D7 1.04371 0.00000 0.00000 0.00005 0.00005 1.04376 D8 -3.12429 0.00000 0.00000 0.00003 0.00003 -3.12426 D9 -0.89243 0.00000 0.00000 0.00000 0.00000 -0.89243 D10 1.08117 0.00000 0.00000 -0.00012 -0.00012 1.08105 D11 -0.94059 0.00000 0.00000 -0.00012 -0.00012 -0.94071 D12 -3.03123 0.00000 0.00000 -0.00007 -0.00007 -3.03131 D13 -3.08356 0.00000 0.00000 -0.00013 -0.00013 -3.08369 D14 1.17786 0.00000 0.00000 -0.00013 -0.00013 1.17773 D15 -0.91278 0.00000 0.00000 -0.00008 -0.00008 -0.91287 D16 -1.14163 0.00000 0.00000 -0.00009 -0.00009 -1.14172 D17 3.11979 0.00000 0.00000 -0.00010 -0.00010 3.11970 D18 1.02915 0.00000 0.00000 -0.00004 -0.00004 1.02910 D19 -1.08166 0.00000 0.00000 0.00002 0.00002 -1.08164 D20 -3.11087 0.00000 0.00000 -0.00002 -0.00002 -3.11088 D21 1.14261 0.00000 0.00000 -0.00003 -0.00003 1.14258 D22 0.78789 0.00000 0.00000 0.00023 0.00023 0.78812 D23 2.97314 0.00000 0.00000 0.00015 0.00015 2.97329 D24 -1.16163 0.00000 0.00000 0.00017 0.00017 -1.16146 D25 2.96558 0.00000 0.00000 0.00025 0.00025 2.96583 D26 -1.13235 0.00000 0.00000 0.00017 0.00017 -1.13218 D27 1.01606 0.00000 0.00000 0.00020 0.00020 1.01626 D28 -1.31082 0.00000 0.00000 0.00029 0.00029 -1.31053 D29 0.87444 0.00000 0.00000 0.00021 0.00021 0.87464 D30 3.02285 0.00000 0.00000 0.00023 0.00023 3.02308 D31 0.99324 0.00000 0.00000 0.00005 0.00005 0.99328 D32 -1.09433 0.00000 0.00000 0.00003 0.00003 -1.09431 D33 3.09827 0.00000 0.00000 0.00004 0.00004 3.09830 D34 -3.10530 0.00000 0.00000 -0.00005 -0.00005 -3.10534 D35 1.09032 0.00000 0.00000 -0.00007 -0.00007 1.09025 D36 -1.00027 0.00000 0.00000 -0.00006 -0.00006 -1.00033 D37 -1.18382 0.00000 0.00000 -0.00001 -0.00001 -1.18382 D38 3.01180 0.00000 0.00000 -0.00003 -0.00003 3.01177 D39 0.92121 0.00000 0.00000 -0.00002 -0.00002 0.92119 D40 -0.98451 0.00000 0.00000 -0.00013 -0.00013 -0.98464 D41 -3.03899 0.00000 0.00000 -0.00013 -0.00013 -3.03912 D42 1.20976 0.00000 0.00000 -0.00013 -0.00013 1.20964 D43 -1.77406 -0.00001 0.00000 -0.00030 -0.00030 -1.77436 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000413 0.001800 YES RMS Displacement 0.000112 0.001200 YES Predicted change in Energy=-4.675899D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0903 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0887 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0885 -DE/DX = 0.0 ! ! R4 R(2,5) 1.519 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0943 -DE/DX = 0.0 ! ! R6 R(5,7) 1.526 -DE/DX = 0.0 ! ! R7 R(5,16) 1.4231 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0907 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0916 -DE/DX = 0.0 ! ! R10 R(7,10) 1.5183 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0907 -DE/DX = 0.0 ! ! R12 R(10,12) 1.5151 -DE/DX = 0.0 ! ! R13 R(10,19) 1.4676 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0892 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0893 -DE/DX = 0.0 ! ! R16 R(12,15) 1.0887 -DE/DX = 0.0 ! ! R17 R(16,17) 1.4221 -DE/DX = 0.0 ! ! R18 R(17,18) 0.968 -DE/DX = 0.0 ! ! R19 R(19,20) 1.298 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.5971 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.6458 -DE/DX = 0.0 ! ! A3 A(1,2,5) 110.32 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.5535 -DE/DX = 0.0 ! ! A5 A(3,2,5) 110.6116 -DE/DX = 0.0 ! ! A6 A(4,2,5) 110.0586 -DE/DX = 0.0 ! ! A7 A(2,5,6) 109.4536 -DE/DX = 0.0 ! ! A8 A(2,5,7) 112.037 -DE/DX = 0.0 ! ! A9 A(2,5,16) 111.8775 -DE/DX = 0.0 ! ! A10 A(6,5,7) 109.1287 -DE/DX = 0.0 ! ! A11 A(6,5,16) 100.8663 -DE/DX = 0.0 ! ! A12 A(7,5,16) 112.8491 -DE/DX = 0.0 ! ! A13 A(5,7,8) 110.0298 -DE/DX = 0.0 ! ! A14 A(5,7,9) 107.8938 -DE/DX = 0.0 ! ! A15 A(5,7,10) 115.6494 -DE/DX = 0.0 ! ! A16 A(8,7,9) 106.5247 -DE/DX = 0.0 ! ! A17 A(8,7,10) 109.2653 -DE/DX = 0.0 ! ! A18 A(9,7,10) 107.046 -DE/DX = 0.0 ! ! A19 A(7,10,11) 110.7239 -DE/DX = 0.0 ! ! A20 A(7,10,12) 113.3376 -DE/DX = 0.0 ! ! A21 A(7,10,19) 111.6556 -DE/DX = 0.0 ! ! A22 A(11,10,12) 110.7883 -DE/DX = 0.0 ! ! A23 A(11,10,19) 101.0003 -DE/DX = 0.0 ! ! A24 A(12,10,19) 108.6497 -DE/DX = 0.0 ! ! A25 A(10,12,13) 110.2333 -DE/DX = 0.0 ! ! A26 A(10,12,14) 109.6785 -DE/DX = 0.0 ! ! A27 A(10,12,15) 110.8004 -DE/DX = 0.0 ! ! A28 A(13,12,14) 108.6663 -DE/DX = 0.0 ! ! A29 A(13,12,15) 108.8933 -DE/DX = 0.0 ! ! A30 A(14,12,15) 108.5194 -DE/DX = 0.0 ! ! A31 A(5,16,17) 109.2032 -DE/DX = 0.0 ! ! A32 A(16,17,18) 101.7347 -DE/DX = 0.0 ! ! A33 A(10,19,20) 112.7959 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) -60.078 -DE/DX = 0.0 ! ! D2 D(1,2,5,7) 61.113 -DE/DX = 0.0 ! ! D3 D(1,2,5,16) -171.0109 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) 179.7493 -DE/DX = 0.0 ! ! D5 D(3,2,5,7) -59.0597 -DE/DX = 0.0 ! ! D6 D(3,2,5,16) 68.8164 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 59.8003 -DE/DX = 0.0 ! ! D8 D(4,2,5,7) -179.0087 -DE/DX = 0.0 ! ! D9 D(4,2,5,16) -51.1326 -DE/DX = 0.0 ! ! D10 D(2,5,7,8) 61.9467 -DE/DX = 0.0 ! ! D11 D(2,5,7,9) -53.8917 -DE/DX = 0.0 ! ! D12 D(2,5,7,10) -173.6768 -DE/DX = 0.0 ! ! D13 D(6,5,7,8) -176.6752 -DE/DX = 0.0 ! ! D14 D(6,5,7,9) 67.4864 -DE/DX = 0.0 ! ! D15 D(6,5,7,10) -52.2987 -DE/DX = 0.0 ! ! D16 D(16,5,7,8) -65.4107 -DE/DX = 0.0 ! ! D17 D(16,5,7,9) 178.7509 -DE/DX = 0.0 ! ! D18 D(16,5,7,10) 58.9658 -DE/DX = 0.0 ! ! D19 D(2,5,16,17) -61.9746 -DE/DX = 0.0 ! ! D20 D(6,5,16,17) -178.2394 -DE/DX = 0.0 ! ! D21 D(7,5,16,17) 65.4669 -DE/DX = 0.0 ! ! D22 D(5,7,10,11) 45.1426 -DE/DX = 0.0 ! ! D23 D(5,7,10,12) 170.3485 -DE/DX = 0.0 ! ! D24 D(5,7,10,19) -66.5565 -DE/DX = 0.0 ! ! D25 D(8,7,10,11) 169.9151 -DE/DX = 0.0 ! ! D26 D(8,7,10,12) -64.879 -DE/DX = 0.0 ! ! D27 D(8,7,10,19) 58.2161 -DE/DX = 0.0 ! ! D28 D(9,7,10,11) -75.1044 -DE/DX = 0.0 ! ! D29 D(9,7,10,12) 50.1015 -DE/DX = 0.0 ! ! D30 D(9,7,10,19) 173.1966 -DE/DX = 0.0 ! ! D31 D(7,10,12,13) 56.9083 -DE/DX = 0.0 ! ! D32 D(7,10,12,14) -62.7007 -DE/DX = 0.0 ! ! D33 D(7,10,12,15) 177.5176 -DE/DX = 0.0 ! ! D34 D(11,10,12,13) -177.9204 -DE/DX = 0.0 ! ! D35 D(11,10,12,14) 62.4706 -DE/DX = 0.0 ! ! D36 D(11,10,12,15) -57.3111 -DE/DX = 0.0 ! ! D37 D(19,10,12,13) -67.8277 -DE/DX = 0.0 ! ! D38 D(19,10,12,14) 172.5633 -DE/DX = 0.0 ! ! D39 D(19,10,12,15) 52.7816 -DE/DX = 0.0 ! ! D40 D(7,10,19,20) -56.408 -DE/DX = 0.0 ! ! D41 D(11,10,19,20) -174.1213 -DE/DX = 0.0 ! ! D42 D(12,10,19,20) 69.3144 -DE/DX = 0.0 ! ! 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THE TIME WITH WHICH WE HAVE TO DEAL IS OF THE ORDER OF TWO BILLION YEARS...GIVEN SO MUCH TIME, THE "IMPOSSIBLE" BECOMES POSSIBLE, THE POSSIBLE PROBABLE, THE PROBABLE VIRTUALLY CERTAIN. ONE HAS ONLY TO WAIT, TIME ITSELF PERFORMS THE MIRACLES. "ORIGIN OF LIFE" LECTURES, GEORGE WALD, 1954 Job cpu time: 2 days 14 hours 42 minutes 21.8 seconds. File lengths (MBytes): RWF= 1054 Int= 0 D2E= 0 Chk= 44 Scr= 1 Normal termination of Gaussian 09 at Sat Aug 12 00:23:23 2017.