Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/7224591/Gau-129199.inp" -scrdir="/scratch/7224591/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 129209. 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-r040.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 2.44462 -2.03053 1.04176 6 2.52802 -1.04057 0.57728 1 2.65993 -0.29486 1.36694 1 3.4175 -1.03033 -0.06062 6 1.28362 -0.73453 -0.25234 1 1.19641 -1.46611 -1.06931 6 -0.00855 -0.73918 0.58394 1 0.09537 -0.00714 1.39148 1 -0.11712 -1.72029 1.06234 6 -1.26411 -0.41505 -0.24517 1 -0.98129 -0.03531 -1.23139 6 -2.27123 -1.5483 -0.35486 1 -2.61259 -1.86831 0.63604 1 -1.79755 -2.40589 -0.84608 1 -3.14161 -1.25124 -0.94848 8 1.41867 0.48029 -1.00791 8 1.54566 1.5999 -0.08726 1 0.61582 1.91574 -0.06228 8 -2.01763 0.7015 0.37897 8 -1.36995 1.85082 0.32451 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0967 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) 1.5266 estimate D2E/DX2 ! ! R5 R(5,6) 1.1001 estimate D2E/DX2 ! ! R6 R(5,7) 1.5392 estimate D2E/DX2 ! ! R7 R(5,16) 1.437 estimate D2E/DX2 ! ! R8 R(7,8) 1.0949 estimate D2E/DX2 ! ! R9 R(7,9) 1.0969 estimate D2E/DX2 ! ! R10 R(7,10) 1.5391 estimate D2E/DX2 ! ! R11 R(10,11) 1.094 estimate D2E/DX2 ! ! R12 R(10,12) 1.5201 estimate D2E/DX2 ! ! R13 R(10,19) 1.4846 estimate D2E/DX2 ! ! R14 R(12,13) 1.0958 estimate D2E/DX2 ! ! R15 R(12,14) 1.096 estimate D2E/DX2 ! ! R16 R(12,15) 1.0946 estimate D2E/DX2 ! ! R17 R(16,17) 1.4551 estimate D2E/DX2 ! ! R18 R(17,18) 0.9823 estimate D2E/DX2 ! ! R19 R(19,20) 1.3204 estimate D2E/DX2 ! ! A1 A(1,2,3) 108.5858 estimate D2E/DX2 ! ! A2 A(1,2,4) 108.4847 estimate D2E/DX2 ! ! A3 A(1,2,5) 110.4354 estimate D2E/DX2 ! ! A4 A(3,2,4) 108.4364 estimate D2E/DX2 ! ! A5 A(3,2,5) 110.7247 estimate D2E/DX2 ! ! A6 A(4,2,5) 110.1095 estimate D2E/DX2 ! ! A7 A(2,5,6) 109.5654 estimate D2E/DX2 ! ! A8 A(2,5,7) 112.8586 estimate D2E/DX2 ! ! A9 A(2,5,16) 112.2483 estimate D2E/DX2 ! ! A10 A(6,5,7) 109.5677 estimate D2E/DX2 ! ! A11 A(6,5,16) 100.3216 estimate D2E/DX2 ! ! A12 A(7,5,16) 111.5389 estimate D2E/DX2 ! ! A13 A(5,7,8) 108.6038 estimate D2E/DX2 ! ! A14 A(5,7,9) 108.8298 estimate D2E/DX2 ! ! A15 A(5,7,10) 113.0495 estimate D2E/DX2 ! ! A16 A(8,7,9) 106.6025 estimate D2E/DX2 ! ! A17 A(8,7,10) 109.5074 estimate D2E/DX2 ! ! A18 A(9,7,10) 110.0332 estimate D2E/DX2 ! ! A19 A(7,10,11) 110.3544 estimate D2E/DX2 ! ! A20 A(7,10,12) 114.9831 estimate D2E/DX2 ! ! A21 A(7,10,19) 110.2408 estimate D2E/DX2 ! ! A22 A(11,10,12) 111.4086 estimate D2E/DX2 ! ! A23 A(11,10,19) 104.427 estimate D2E/DX2 ! ! A24 A(12,10,19) 104.7594 estimate D2E/DX2 ! ! A25 A(10,12,13) 111.0297 estimate D2E/DX2 ! ! A26 A(10,12,14) 109.2304 estimate D2E/DX2 ! ! A27 A(10,12,15) 111.3234 estimate D2E/DX2 ! ! A28 A(13,12,14) 108.1448 estimate D2E/DX2 ! ! A29 A(13,12,15) 108.7798 estimate D2E/DX2 ! ! A30 A(14,12,15) 108.2381 estimate D2E/DX2 ! ! A31 A(5,16,17) 109.027 estimate D2E/DX2 ! ! A32 A(16,17,18) 100.4208 estimate D2E/DX2 ! ! A33 A(10,19,20) 112.8514 estimate D2E/DX2 ! ! D1 D(1,2,5,6) -62.4264 estimate D2E/DX2 ! ! D2 D(1,2,5,7) 59.9558 estimate D2E/DX2 ! ! D3 D(1,2,5,16) -172.9648 estimate D2E/DX2 ! ! D4 D(3,2,5,6) 177.2662 estimate D2E/DX2 ! ! D5 D(3,2,5,7) -60.3516 estimate D2E/DX2 ! ! D6 D(3,2,5,16) 66.7278 estimate D2E/DX2 ! ! D7 D(4,2,5,6) 57.3577 estimate D2E/DX2 ! ! D8 D(4,2,5,7) 179.7399 estimate D2E/DX2 ! ! D9 D(4,2,5,16) -53.1806 estimate D2E/DX2 ! ! D10 D(2,5,7,8) 57.5897 estimate D2E/DX2 ! ! D11 D(2,5,7,9) -58.0886 estimate D2E/DX2 ! ! D12 D(2,5,7,10) 179.3344 estimate D2E/DX2 ! ! D13 D(6,5,7,8) 179.9706 estimate D2E/DX2 ! ! D14 D(6,5,7,9) 64.2923 estimate D2E/DX2 ! ! D15 D(6,5,7,10) -58.2847 estimate D2E/DX2 ! ! D16 D(16,5,7,8) -69.8644 estimate D2E/DX2 ! ! D17 D(16,5,7,9) 174.4573 estimate D2E/DX2 ! ! D18 D(16,5,7,10) 51.8803 estimate D2E/DX2 ! ! D19 D(2,5,16,17) -63.9561 estimate D2E/DX2 ! ! D20 D(6,5,16,17) 179.7949 estimate D2E/DX2 ! ! D21 D(7,5,16,17) 63.8269 estimate D2E/DX2 ! ! D22 D(5,7,10,11) -11.9332 estimate D2E/DX2 ! ! D23 D(5,7,10,12) 115.1072 estimate D2E/DX2 ! ! D24 D(5,7,10,19) -126.7695 estimate D2E/DX2 ! ! D25 D(8,7,10,11) 109.3019 estimate D2E/DX2 ! ! D26 D(8,7,10,12) -123.6577 estimate D2E/DX2 ! ! D27 D(8,7,10,19) -5.5344 estimate D2E/DX2 ! ! D28 D(9,7,10,11) -133.8371 estimate D2E/DX2 ! ! D29 D(9,7,10,12) -6.7967 estimate D2E/DX2 ! ! D30 D(9,7,10,19) 111.3265 estimate D2E/DX2 ! ! D31 D(7,10,12,13) 58.1828 estimate D2E/DX2 ! ! D32 D(7,10,12,14) -60.9917 estimate D2E/DX2 ! ! D33 D(7,10,12,15) 179.5369 estimate D2E/DX2 ! ! D34 D(11,10,12,13) -175.315 estimate D2E/DX2 ! ! D35 D(11,10,12,14) 65.5105 estimate D2E/DX2 ! ! D36 D(11,10,12,15) -53.9608 estimate D2E/DX2 ! ! D37 D(19,10,12,13) -62.9791 estimate D2E/DX2 ! ! D38 D(19,10,12,14) 177.8464 estimate D2E/DX2 ! ! D39 D(19,10,12,15) 58.375 estimate D2E/DX2 ! ! D40 D(7,10,19,20) 67.6355 estimate D2E/DX2 ! ! D41 D(11,10,19,20) -50.8966 estimate D2E/DX2 ! ! D42 D(12,10,19,20) -168.125 estimate D2E/DX2 ! ! D43 D(5,16,17,18) -96.8267 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 2.444623 -2.030526 1.041764 2 6 0 2.528015 -1.040570 0.577276 3 1 0 2.659928 -0.294864 1.366936 4 1 0 3.417497 -1.030331 -0.060617 5 6 0 1.283624 -0.734532 -0.252341 6 1 0 1.196411 -1.466113 -1.069309 7 6 0 -0.008549 -0.739184 0.583938 8 1 0 0.095374 -0.007136 1.391476 9 1 0 -0.117115 -1.720286 1.062343 10 6 0 -1.264111 -0.415049 -0.245171 11 1 0 -0.981287 -0.035306 -1.231393 12 6 0 -2.271227 -1.548301 -0.354863 13 1 0 -2.612591 -1.868307 0.636044 14 1 0 -1.797549 -2.405891 -0.846075 15 1 0 -3.141610 -1.251236 -0.948475 16 8 0 1.418669 0.480287 -1.007906 17 8 0 1.545659 1.599900 -0.087256 18 1 0 0.615816 1.915744 -0.062275 19 8 0 -2.017633 0.701503 0.378967 20 8 0 -1.369947 1.850819 0.324514 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.096684 0.000000 3 H 1.778937 1.094094 0.000000 4 H 1.778234 1.094619 1.775593 0.000000 5 C 2.168462 1.526575 2.170156 2.162792 0.000000 6 H 2.516590 2.159976 3.073922 2.478021 1.100115 7 C 2.809844 2.554415 2.816252 3.498287 1.539187 8 H 3.120156 2.765619 2.580761 3.767228 2.154803 9 H 2.580538 2.773809 3.136331 3.772341 2.159207 10 C 4.245077 3.930384 4.243986 4.725472 2.567698 11 H 4.570011 4.073946 4.480751 4.659409 2.564621 12 C 4.941897 4.915221 5.371404 5.719830 3.648246 13 H 5.076055 5.207152 5.550620 6.127765 4.153934 14 H 4.658418 4.754002 5.405826 5.450304 3.555220 15 H 5.981166 5.875112 6.319305 6.622611 4.509355 16 O 3.399693 2.460987 2.789526 2.678551 1.436976 17 O 3.906765 2.894600 2.635602 3.228406 2.354886 18 H 4.487369 3.578453 3.332840 4.065560 2.739718 19 O 5.273994 4.872069 4.883483 5.721287 3.655003 20 O 5.489101 4.859848 4.683000 5.600801 3.749432 6 7 8 9 10 6 H 0.000000 7 C 2.171078 0.000000 8 H 3.065348 1.094903 0.000000 9 H 2.516723 1.096913 1.757374 0.000000 10 C 2.799662 1.539130 2.166381 2.174589 0.000000 11 H 2.610718 2.176486 2.835390 2.974420 1.093996 12 C 3.541426 2.579870 3.320495 2.584231 1.520058 13 H 4.192670 2.838779 3.371603 2.535950 2.169538 14 H 3.145920 2.832555 3.787323 2.633623 2.146880 15 H 4.345020 3.525132 4.183446 3.662099 2.172291 16 O 1.960011 2.461306 2.783114 3.389260 2.929283 17 O 3.238339 2.887452 2.621553 3.887162 3.461180 18 H 3.576054 2.802867 2.466114 3.875909 3.000029 19 O 4.138374 2.480728 2.447885 3.153416 1.484598 20 O 4.419386 2.937485 2.595683 3.855745 2.338782 11 12 13 14 15 11 H 0.000000 12 C 2.172879 0.000000 13 H 3.083564 1.095824 0.000000 14 H 2.536617 1.095957 1.774815 0.000000 15 H 2.495100 1.094618 1.780825 1.774884 0.000000 16 O 2.464867 4.261099 4.946668 4.324381 4.878304 17 O 3.220001 4.954937 5.462844 5.272495 5.553482 18 H 2.779239 4.518875 5.022878 5.011507 4.993332 19 O 2.051867 2.380007 2.650281 3.347396 2.615075 20 O 2.475757 3.581602 3.933588 4.435392 3.792365 16 17 18 19 20 16 O 0.000000 17 O 1.455079 0.000000 18 H 1.897189 0.982339 0.000000 19 O 3.712213 3.704258 2.933280 0.000000 20 O 3.380840 2.955211 2.024123 1.320375 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 -2.444623 -2.030526 -1.041764 2 6 0 -2.528015 -1.040570 -0.577276 3 1 0 -2.659928 -0.294864 -1.366936 4 1 0 -3.417497 -1.030331 0.060617 5 6 0 -1.283624 -0.734532 0.252341 6 1 0 -1.196411 -1.466113 1.069309 7 6 0 0.008549 -0.739184 -0.583938 8 1 0 -0.095374 -0.007136 -1.391476 9 1 0 0.117115 -1.720286 -1.062343 10 6 0 1.264111 -0.415049 0.245171 11 1 0 0.981287 -0.035306 1.231393 12 6 0 2.271227 -1.548301 0.354863 13 1 0 2.612591 -1.868307 -0.636044 14 1 0 1.797549 -2.405891 0.846075 15 1 0 3.141610 -1.251236 0.948475 16 8 0 -1.418669 0.480287 1.007906 17 8 0 -1.545659 1.599900 0.087256 18 1 0 -0.615816 1.915744 0.062275 19 8 0 2.017633 0.701503 -0.378967 20 8 0 1.369947 1.850819 -0.324514 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1931437 1.1667575 0.8719646 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 503.3180357033 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 503.3056561117 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.63D-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) = -497.865821115 A.U. after 19 cycles NFock= 19 Conv=0.63D-08 -V/T= 2.0064 = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7548, after 0.7500 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.38640 -19.34106 -19.31115 -19.29801 -10.37119 Alpha occ. eigenvalues -- -10.35653 -10.30749 -10.30545 -10.28358 -1.30695 Alpha occ. eigenvalues -- -1.21434 -1.01638 -0.99907 -0.89664 -0.85368 Alpha occ. eigenvalues -- -0.80669 -0.72079 -0.69840 -0.63534 -0.61260 Alpha occ. eigenvalues -- -0.60003 -0.58747 -0.57219 -0.56093 -0.52749 Alpha occ. eigenvalues -- -0.51106 -0.50250 -0.49735 -0.47922 -0.47595 Alpha occ. eigenvalues -- -0.45750 -0.44337 -0.42875 -0.39045 -0.38510 Alpha occ. eigenvalues -- -0.37694 -0.35719 Alpha virt. eigenvalues -- 0.02514 0.03392 0.03678 0.04443 0.05279 Alpha virt. eigenvalues -- 0.05487 0.05660 0.06515 0.06765 0.07792 Alpha virt. eigenvalues -- 0.08142 0.09238 0.09996 0.10619 0.11168 Alpha virt. eigenvalues -- 0.11307 0.11587 0.12262 0.12612 0.12839 Alpha virt. eigenvalues -- 0.13443 0.13704 0.14365 0.14566 0.14803 Alpha virt. eigenvalues -- 0.14958 0.15318 0.16411 0.17010 0.17452 Alpha virt. eigenvalues -- 0.18075 0.18362 0.18766 0.20538 0.20821 Alpha virt. eigenvalues -- 0.21402 0.21906 0.22002 0.22381 0.22833 Alpha virt. eigenvalues -- 0.23332 0.23751 0.24097 0.24335 0.24669 Alpha virt. eigenvalues -- 0.25272 0.26231 0.27010 0.27507 0.27641 Alpha virt. eigenvalues -- 0.28010 0.28759 0.29190 0.29725 0.30040 Alpha virt. eigenvalues -- 0.30394 0.30663 0.31531 0.32118 0.32716 Alpha virt. eigenvalues -- 0.33036 0.33416 0.33634 0.34662 0.35311 Alpha virt. eigenvalues -- 0.35463 0.36101 0.37355 0.37516 0.37903 Alpha virt. eigenvalues -- 0.38159 0.38619 0.38903 0.39083 0.39650 Alpha virt. eigenvalues -- 0.40019 0.40532 0.41724 0.42120 0.42548 Alpha virt. eigenvalues -- 0.42898 0.43265 0.43408 0.43762 0.45066 Alpha virt. eigenvalues -- 0.45160 0.45226 0.45973 0.46420 0.47215 Alpha virt. eigenvalues -- 0.47574 0.47602 0.48341 0.49195 0.49580 Alpha virt. eigenvalues -- 0.50036 0.50890 0.52041 0.52655 0.52842 Alpha virt. eigenvalues -- 0.53014 0.53424 0.54096 0.54589 0.55270 Alpha virt. eigenvalues -- 0.55665 0.56145 0.56621 0.57507 0.57744 Alpha virt. eigenvalues -- 0.58280 0.59623 0.59854 0.60407 0.61062 Alpha virt. eigenvalues -- 0.61491 0.62134 0.63175 0.63729 0.64161 Alpha virt. eigenvalues -- 0.64822 0.65478 0.66548 0.67033 0.68405 Alpha virt. eigenvalues -- 0.69481 0.70785 0.71628 0.72279 0.72916 Alpha virt. eigenvalues -- 0.73536 0.73623 0.74628 0.75983 0.76373 Alpha virt. eigenvalues -- 0.77244 0.78143 0.78439 0.78865 0.79464 Alpha virt. eigenvalues -- 0.80480 0.80795 0.81256 0.82660 0.82985 Alpha virt. eigenvalues -- 0.83681 0.83924 0.84542 0.84971 0.86047 Alpha virt. eigenvalues -- 0.86687 0.87362 0.87713 0.88384 0.88650 Alpha virt. eigenvalues -- 0.89138 0.90117 0.90306 0.91472 0.92413 Alpha virt. eigenvalues -- 0.93355 0.93547 0.93738 0.94102 0.94837 Alpha virt. eigenvalues -- 0.94932 0.95656 0.96163 0.97015 0.97441 Alpha virt. eigenvalues -- 0.97855 0.98528 1.00313 1.00817 1.01191 Alpha virt. eigenvalues -- 1.01915 1.02180 1.02880 1.03323 1.04389 Alpha virt. eigenvalues -- 1.05206 1.06118 1.06847 1.07091 1.08015 Alpha virt. eigenvalues -- 1.08879 1.09234 1.10651 1.10744 1.12105 Alpha virt. eigenvalues -- 1.12282 1.12674 1.13635 1.13829 1.14171 Alpha virt. eigenvalues -- 1.15584 1.15909 1.16138 1.17206 1.18328 Alpha virt. eigenvalues -- 1.19383 1.20613 1.20909 1.21184 1.22201 Alpha virt. eigenvalues -- 1.22730 1.24091 1.24985 1.25137 1.25765 Alpha virt. eigenvalues -- 1.26550 1.27245 1.28168 1.29156 1.29616 Alpha virt. eigenvalues -- 1.30146 1.30782 1.32111 1.33238 1.33804 Alpha virt. eigenvalues -- 1.34006 1.34595 1.35835 1.36258 1.36397 Alpha virt. eigenvalues -- 1.38372 1.38706 1.39796 1.40342 1.41551 Alpha virt. eigenvalues -- 1.42581 1.43816 1.44369 1.45275 1.46272 Alpha virt. eigenvalues -- 1.47283 1.47664 1.49101 1.49380 1.50482 Alpha virt. eigenvalues -- 1.51204 1.52148 1.53140 1.53685 1.54389 Alpha virt. eigenvalues -- 1.54666 1.56035 1.56211 1.56387 1.57148 Alpha virt. eigenvalues -- 1.58954 1.58983 1.59676 1.60236 1.60512 Alpha virt. eigenvalues -- 1.61288 1.62140 1.63613 1.64037 1.65644 Alpha virt. eigenvalues -- 1.65848 1.66374 1.66729 1.67069 1.68138 Alpha virt. eigenvalues -- 1.69023 1.70385 1.71361 1.71431 1.72081 Alpha virt. eigenvalues -- 1.72810 1.74203 1.75305 1.75913 1.76816 Alpha virt. eigenvalues -- 1.77315 1.78639 1.79245 1.79916 1.80873 Alpha virt. eigenvalues -- 1.81310 1.81666 1.82299 1.83537 1.85167 Alpha virt. eigenvalues -- 1.86111 1.86737 1.87743 1.88134 1.89264 Alpha virt. eigenvalues -- 1.90511 1.91207 1.91769 1.92254 1.94263 Alpha virt. eigenvalues -- 1.95232 1.96190 1.96595 1.97552 1.99894 Alpha virt. eigenvalues -- 2.01099 2.01430 2.03248 2.03869 2.05906 Alpha virt. eigenvalues -- 2.06384 2.06625 2.07840 2.08935 2.10136 Alpha virt. eigenvalues -- 2.10605 2.12499 2.12601 2.13106 2.13695 Alpha virt. eigenvalues -- 2.14755 2.16245 2.17027 2.17554 2.18974 Alpha virt. eigenvalues -- 2.19607 2.20162 2.21941 2.23917 2.24185 Alpha virt. eigenvalues -- 2.24749 2.25622 2.27305 2.28882 2.29991 Alpha virt. eigenvalues -- 2.31183 2.32016 2.32997 2.34898 2.36140 Alpha virt. eigenvalues -- 2.37092 2.39292 2.41570 2.42698 2.43135 Alpha virt. eigenvalues -- 2.44517 2.45737 2.48061 2.48412 2.49727 Alpha virt. eigenvalues -- 2.50849 2.52058 2.52979 2.55747 2.57011 Alpha virt. eigenvalues -- 2.58177 2.60552 2.61965 2.63714 2.64931 Alpha virt. eigenvalues -- 2.67329 2.69536 2.72418 2.73234 2.73491 Alpha virt. eigenvalues -- 2.77456 2.77736 2.77978 2.79346 2.80216 Alpha virt. eigenvalues -- 2.82541 2.85464 2.88058 2.88234 2.91873 Alpha virt. eigenvalues -- 2.93352 2.95275 2.96297 2.99207 3.00491 Alpha virt. eigenvalues -- 3.02340 3.03935 3.07155 3.08548 3.11007 Alpha virt. eigenvalues -- 3.14047 3.15382 3.16976 3.18495 3.19564 Alpha virt. eigenvalues -- 3.21486 3.23121 3.23586 3.24770 3.27255 Alpha virt. eigenvalues -- 3.29302 3.30437 3.33840 3.34560 3.34758 Alpha virt. eigenvalues -- 3.35595 3.39080 3.39665 3.41261 3.42396 Alpha virt. eigenvalues -- 3.43389 3.44139 3.44333 3.46591 3.46833 Alpha virt. eigenvalues -- 3.48863 3.49522 3.50848 3.51047 3.51920 Alpha virt. eigenvalues -- 3.52968 3.56044 3.57474 3.57992 3.59790 Alpha virt. eigenvalues -- 3.60706 3.62474 3.64224 3.65268 3.66122 Alpha virt. eigenvalues -- 3.67669 3.68396 3.69455 3.71497 3.72226 Alpha virt. eigenvalues -- 3.73385 3.74989 3.75473 3.76839 3.79132 Alpha virt. eigenvalues -- 3.80111 3.82440 3.83522 3.85363 3.86079 Alpha virt. eigenvalues -- 3.86629 3.88426 3.90086 3.90664 3.92660 Alpha virt. eigenvalues -- 3.95302 3.95957 3.96974 3.97600 3.98310 Alpha virt. eigenvalues -- 3.98618 4.02231 4.03841 4.04631 4.05421 Alpha virt. eigenvalues -- 4.06394 4.06672 4.07777 4.08512 4.10131 Alpha virt. eigenvalues -- 4.12018 4.14102 4.15641 4.16063 4.16786 Alpha virt. eigenvalues -- 4.19424 4.21296 4.22123 4.23968 4.24996 Alpha virt. eigenvalues -- 4.27553 4.29336 4.32292 4.34218 4.34784 Alpha virt. eigenvalues -- 4.36319 4.37638 4.38725 4.39464 4.41887 Alpha virt. eigenvalues -- 4.43680 4.44571 4.45548 4.47578 4.47934 Alpha virt. eigenvalues -- 4.48513 4.50675 4.52833 4.54483 4.55706 Alpha virt. eigenvalues -- 4.56761 4.57698 4.59070 4.61062 4.62000 Alpha virt. eigenvalues -- 4.62805 4.64079 4.66415 4.67425 4.71449 Alpha virt. eigenvalues -- 4.71880 4.74676 4.75827 4.77480 4.80303 Alpha virt. eigenvalues -- 4.80917 4.83395 4.84876 4.86359 4.87257 Alpha virt. eigenvalues -- 4.89299 4.90239 4.92246 4.92780 4.96459 Alpha virt. eigenvalues -- 4.98059 4.99109 5.00950 5.03323 5.03447 Alpha virt. eigenvalues -- 5.04480 5.05467 5.08459 5.08960 5.10398 Alpha virt. eigenvalues -- 5.12275 5.13471 5.14138 5.16552 5.17311 Alpha virt. eigenvalues -- 5.18635 5.20685 5.21889 5.23067 5.25259 Alpha virt. eigenvalues -- 5.26950 5.29471 5.31081 5.34101 5.34279 Alpha virt. eigenvalues -- 5.36913 5.39645 5.40694 5.42050 5.45283 Alpha virt. eigenvalues -- 5.47677 5.49637 5.50367 5.55353 5.57484 Alpha virt. eigenvalues -- 5.59917 5.61489 5.61646 5.63699 5.68323 Alpha virt. eigenvalues -- 5.71301 5.77725 5.79983 5.84434 5.85846 Alpha virt. eigenvalues -- 5.87533 5.88903 5.90052 5.91864 5.93536 Alpha virt. eigenvalues -- 5.95613 5.97475 6.03078 6.08037 6.09331 Alpha virt. eigenvalues -- 6.15012 6.21697 6.25872 6.29924 6.31115 Alpha virt. eigenvalues -- 6.33944 6.36850 6.40566 6.43190 6.45173 Alpha virt. eigenvalues -- 6.46622 6.49449 6.51332 6.52908 6.54803 Alpha virt. eigenvalues -- 6.55823 6.57497 6.60197 6.61493 6.63729 Alpha virt. eigenvalues -- 6.66832 6.68607 6.71617 6.73579 6.77614 Alpha virt. eigenvalues -- 6.80594 6.81543 6.85158 6.88819 6.91261 Alpha virt. eigenvalues -- 6.93255 6.96586 6.98777 7.01095 7.02617 Alpha virt. eigenvalues -- 7.05251 7.09983 7.10965 7.11905 7.16272 Alpha virt. eigenvalues -- 7.21637 7.23486 7.25001 7.29218 7.36381 Alpha virt. eigenvalues -- 7.38746 7.43336 7.48012 7.62344 7.71429 Alpha virt. eigenvalues -- 7.78762 7.80645 7.93281 8.19883 8.34320 Alpha virt. eigenvalues -- 8.38609 13.51687 14.66826 15.10565 15.43386 Alpha virt. eigenvalues -- 17.23408 17.38416 17.70907 18.52444 19.16871 Beta occ. eigenvalues -- -19.37700 -19.32465 -19.31110 -19.29800 -10.37154 Beta occ. eigenvalues -- -10.35652 -10.30727 -10.30545 -10.28356 -1.27786 Beta occ. eigenvalues -- -1.21423 -1.01381 -0.97404 -0.88712 -0.84702 Beta occ. eigenvalues -- -0.80622 -0.71501 -0.69687 -0.62098 -0.59904 Beta occ. eigenvalues -- -0.59459 -0.57765 -0.56528 -0.53571 -0.51502 Beta occ. eigenvalues -- -0.50640 -0.49757 -0.49266 -0.47811 -0.47385 Beta occ. eigenvalues -- -0.44612 -0.43472 -0.42817 -0.37754 -0.37407 Beta occ. eigenvalues -- -0.35619 Beta virt. eigenvalues -- -0.05258 0.02514 0.03406 0.03678 0.04468 Beta virt. eigenvalues -- 0.05319 0.05489 0.05691 0.06576 0.06811 Beta virt. eigenvalues -- 0.07813 0.08141 0.09244 0.10030 0.10642 Beta virt. eigenvalues -- 0.11188 0.11382 0.11600 0.12366 0.12653 Beta virt. eigenvalues -- 0.13120 0.13506 0.13713 0.14424 0.14700 Beta virt. eigenvalues -- 0.14878 0.15132 0.15348 0.16440 0.17021 Beta virt. eigenvalues -- 0.17544 0.18166 0.18416 0.18908 0.20637 Beta virt. eigenvalues -- 0.21330 0.21486 0.21961 0.22009 0.22497 Beta virt. eigenvalues -- 0.22886 0.23368 0.23849 0.24204 0.24500 Beta virt. eigenvalues -- 0.24960 0.25400 0.26276 0.27044 0.27620 Beta virt. eigenvalues -- 0.27777 0.28110 0.28864 0.29283 0.29746 Beta virt. eigenvalues -- 0.30165 0.30444 0.30686 0.31562 0.32155 Beta virt. eigenvalues -- 0.32778 0.33053 0.33436 0.33667 0.34676 Beta virt. eigenvalues -- 0.35361 0.35491 0.36127 0.37411 0.37591 Beta virt. eigenvalues -- 0.37912 0.38162 0.38657 0.38906 0.39102 Beta virt. eigenvalues -- 0.39681 0.40032 0.40570 0.41743 0.42158 Beta virt. eigenvalues -- 0.42563 0.42970 0.43309 0.43426 0.43786 Beta virt. eigenvalues -- 0.45077 0.45177 0.45246 0.45984 0.46466 Beta virt. eigenvalues -- 0.47224 0.47598 0.47605 0.48377 0.49274 Beta virt. eigenvalues -- 0.49598 0.50050 0.50905 0.52056 0.52674 Beta virt. eigenvalues -- 0.52844 0.53036 0.53441 0.54102 0.54630 Beta virt. eigenvalues -- 0.55281 0.55680 0.56195 0.56652 0.57531 Beta virt. eigenvalues -- 0.57801 0.58299 0.59643 0.59867 0.60510 Beta virt. eigenvalues -- 0.61131 0.61521 0.62198 0.63237 0.63742 Beta virt. eigenvalues -- 0.64287 0.64876 0.65518 0.66562 0.67054 Beta virt. eigenvalues -- 0.68435 0.69507 0.70821 0.71655 0.72313 Beta virt. eigenvalues -- 0.73020 0.73617 0.73650 0.74642 0.76205 Beta virt. eigenvalues -- 0.76484 0.77421 0.78455 0.78490 0.79081 Beta virt. eigenvalues -- 0.79527 0.80536 0.80918 0.81320 0.82733 Beta virt. eigenvalues -- 0.83058 0.83718 0.84016 0.84622 0.85076 Beta virt. eigenvalues -- 0.86257 0.86728 0.87443 0.87769 0.88411 Beta virt. eigenvalues -- 0.88680 0.89254 0.90167 0.90371 0.91500 Beta virt. eigenvalues -- 0.92461 0.93526 0.93592 0.93771 0.94164 Beta virt. eigenvalues -- 0.94905 0.95011 0.95689 0.96213 0.97063 Beta virt. eigenvalues -- 0.97472 0.97970 0.98593 1.00375 1.00872 Beta virt. eigenvalues -- 1.01231 1.01946 1.02280 1.03027 1.03397 Beta virt. eigenvalues -- 1.04462 1.05318 1.06196 1.06930 1.07161 Beta virt. eigenvalues -- 1.08109 1.08935 1.09266 1.10711 1.10786 Beta virt. eigenvalues -- 1.12197 1.12377 1.12816 1.13655 1.13878 Beta virt. eigenvalues -- 1.14231 1.15668 1.15946 1.16195 1.17294 Beta virt. eigenvalues -- 1.18382 1.19421 1.20678 1.20946 1.21252 Beta virt. eigenvalues -- 1.22272 1.22831 1.24112 1.25032 1.25225 Beta virt. eigenvalues -- 1.25832 1.26595 1.27265 1.28227 1.29200 Beta virt. eigenvalues -- 1.29629 1.30223 1.30823 1.32138 1.33276 Beta virt. eigenvalues -- 1.33832 1.34062 1.34662 1.35937 1.36382 Beta virt. eigenvalues -- 1.36408 1.38414 1.38831 1.39954 1.40406 Beta virt. eigenvalues -- 1.41563 1.42652 1.44054 1.44421 1.45368 Beta virt. eigenvalues -- 1.46412 1.47308 1.47795 1.49155 1.49426 Beta virt. eigenvalues -- 1.50580 1.51333 1.52298 1.53187 1.53720 Beta virt. eigenvalues -- 1.54483 1.54677 1.56083 1.56257 1.56440 Beta virt. eigenvalues -- 1.57205 1.59000 1.59060 1.59738 1.60287 Beta virt. eigenvalues -- 1.60524 1.61328 1.62199 1.63689 1.64074 Beta virt. eigenvalues -- 1.65686 1.65905 1.66471 1.66813 1.67141 Beta virt. eigenvalues -- 1.68209 1.69091 1.70461 1.71451 1.71598 Beta virt. eigenvalues -- 1.72165 1.72904 1.74223 1.75321 1.75980 Beta virt. eigenvalues -- 1.76889 1.77369 1.78755 1.79325 1.79967 Beta virt. eigenvalues -- 1.80939 1.81353 1.81731 1.82346 1.83634 Beta virt. eigenvalues -- 1.85217 1.86219 1.86831 1.87973 1.88192 Beta virt. eigenvalues -- 1.89390 1.90568 1.91290 1.91939 1.92339 Beta virt. eigenvalues -- 1.94382 1.95347 1.96343 1.96781 1.97748 Beta virt. eigenvalues -- 1.99963 2.01276 2.01758 2.03412 2.04174 Beta virt. eigenvalues -- 2.06115 2.06514 2.06759 2.07967 2.08979 Beta virt. eigenvalues -- 2.10352 2.10770 2.12656 2.12845 2.13409 Beta virt. eigenvalues -- 2.14479 2.15040 2.16369 2.17152 2.18054 Beta virt. eigenvalues -- 2.19278 2.20296 2.20541 2.22145 2.24073 Beta virt. eigenvalues -- 2.24392 2.25132 2.25991 2.27664 2.29254 Beta virt. eigenvalues -- 2.30354 2.31293 2.32352 2.33421 2.35216 Beta virt. eigenvalues -- 2.36304 2.37272 2.39592 2.41668 2.43101 Beta virt. eigenvalues -- 2.43468 2.44742 2.45945 2.48209 2.48903 Beta virt. eigenvalues -- 2.50060 2.51017 2.52400 2.53201 2.55850 Beta virt. eigenvalues -- 2.57243 2.58344 2.60837 2.62161 2.63848 Beta virt. eigenvalues -- 2.65283 2.67684 2.69839 2.72795 2.73357 Beta virt. eigenvalues -- 2.73695 2.77739 2.77960 2.78259 2.79541 Beta virt. eigenvalues -- 2.80372 2.82846 2.85734 2.88267 2.88670 Beta virt. eigenvalues -- 2.92014 2.93436 2.95372 2.96398 2.99291 Beta virt. eigenvalues -- 3.00667 3.02617 3.04242 3.07280 3.08676 Beta virt. eigenvalues -- 3.11118 3.14094 3.15848 3.17625 3.18707 Beta virt. eigenvalues -- 3.19760 3.21584 3.23261 3.23839 3.25147 Beta virt. eigenvalues -- 3.27681 3.29511 3.30711 3.34187 3.34743 Beta virt. eigenvalues -- 3.35024 3.35891 3.39173 3.39714 3.41373 Beta virt. eigenvalues -- 3.42518 3.43427 3.44233 3.44468 3.46655 Beta virt. eigenvalues -- 3.46863 3.49048 3.49594 3.50916 3.51076 Beta virt. eigenvalues -- 3.52005 3.52997 3.56150 3.57539 3.58162 Beta virt. eigenvalues -- 3.59834 3.60778 3.62520 3.64266 3.65338 Beta virt. eigenvalues -- 3.66186 3.67697 3.68446 3.69494 3.71517 Beta virt. eigenvalues -- 3.72243 3.73440 3.75020 3.75522 3.76878 Beta virt. eigenvalues -- 3.79184 3.80174 3.82463 3.83613 3.85424 Beta virt. eigenvalues -- 3.86151 3.86693 3.88518 3.90148 3.90720 Beta virt. eigenvalues -- 3.92737 3.95356 3.96034 3.97131 3.97698 Beta virt. eigenvalues -- 3.98371 3.98689 4.02283 4.03886 4.04656 Beta virt. eigenvalues -- 4.05563 4.06443 4.06783 4.07827 4.08643 Beta virt. eigenvalues -- 4.10229 4.12220 4.14139 4.15683 4.16151 Beta virt. eigenvalues -- 4.16876 4.19527 4.21336 4.22329 4.24143 Beta virt. eigenvalues -- 4.25064 4.28210 4.30260 4.32459 4.34488 Beta virt. eigenvalues -- 4.34879 4.36752 4.37682 4.38994 4.39481 Beta virt. eigenvalues -- 4.42251 4.44207 4.44969 4.45693 4.47728 Beta virt. eigenvalues -- 4.47968 4.48684 4.50955 4.53262 4.54990 Beta virt. eigenvalues -- 4.55796 4.56814 4.57797 4.59209 4.61502 Beta virt. eigenvalues -- 4.62054 4.62981 4.64681 4.66570 4.67595 Beta virt. eigenvalues -- 4.71973 4.72124 4.74882 4.76050 4.77533 Beta virt. eigenvalues -- 4.80507 4.81143 4.83598 4.85128 4.86499 Beta virt. eigenvalues -- 4.87686 4.89382 4.90419 4.92565 4.92827 Beta virt. eigenvalues -- 4.96547 4.98093 4.99256 5.00995 5.03425 Beta virt. eigenvalues -- 5.03478 5.04558 5.05562 5.08526 5.09054 Beta virt. eigenvalues -- 5.10478 5.12398 5.13540 5.14193 5.16595 Beta virt. eigenvalues -- 5.17339 5.18698 5.20750 5.21909 5.23158 Beta virt. eigenvalues -- 5.25367 5.27019 5.29501 5.31143 5.34171 Beta virt. eigenvalues -- 5.34325 5.36948 5.39683 5.40823 5.42109 Beta virt. eigenvalues -- 5.45362 5.47773 5.49727 5.50397 5.55458 Beta virt. eigenvalues -- 5.57556 5.60073 5.61559 5.61671 5.63746 Beta virt. eigenvalues -- 5.68574 5.71607 5.77886 5.80273 5.84685 Beta virt. eigenvalues -- 5.86034 5.87732 5.88966 5.90140 5.92041 Beta virt. eigenvalues -- 5.94432 5.96006 5.99385 6.04186 6.08082 Beta virt. eigenvalues -- 6.09449 6.15326 6.23202 6.26270 6.30784 Beta virt. eigenvalues -- 6.33199 6.35606 6.37333 6.42402 6.44253 Beta virt. eigenvalues -- 6.46094 6.48780 6.50134 6.52208 6.53121 Beta virt. eigenvalues -- 6.55024 6.56255 6.57814 6.61209 6.63182 Beta virt. eigenvalues -- 6.65228 6.67242 6.70680 6.72405 6.74330 Beta virt. eigenvalues -- 6.77853 6.80719 6.84605 6.88221 6.90479 Beta virt. eigenvalues -- 6.93364 6.96883 6.97563 6.98906 7.01810 Beta virt. eigenvalues -- 7.04323 7.05657 7.10357 7.12143 7.14781 Beta virt. eigenvalues -- 7.17067 7.22357 7.25076 7.27282 7.29468 Beta virt. eigenvalues -- 7.38019 7.38891 7.45376 7.49108 7.62422 Beta virt. eigenvalues -- 7.71472 7.79450 7.81043 7.94524 8.19911 Beta virt. eigenvalues -- 8.34800 8.39101 13.54507 14.67980 15.10944 Beta virt. eigenvalues -- 15.43407 17.23409 17.38414 17.70921 18.52430 Beta virt. eigenvalues -- 19.16890 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.369300 0.403207 -0.002267 -0.002335 -0.012694 -0.000600 2 C 0.403207 6.315004 0.425017 0.413271 -0.289126 -0.133988 3 H -0.002267 0.425017 0.384956 -0.006853 -0.042304 -0.001317 4 H -0.002335 0.413271 -0.006853 0.377215 -0.010494 -0.014017 5 C -0.012694 -0.289126 -0.042304 -0.010494 5.685708 0.232229 6 H -0.000600 -0.133988 -0.001317 -0.014017 0.232229 0.542357 7 C -0.005416 0.130174 -0.021589 0.004213 0.012158 -0.092437 8 H -0.002847 -0.074807 -0.032128 -0.002177 0.027923 0.029254 9 H -0.011965 -0.004728 0.003778 0.000589 0.026330 -0.024976 10 C 0.004323 -0.040956 0.003244 0.004637 -0.010002 0.035765 11 H 0.000804 0.001174 -0.000394 0.000002 0.030459 -0.012899 12 C 0.000148 0.015059 0.001583 0.000473 -0.066924 0.002684 13 H 0.000312 0.003901 0.000282 0.000233 -0.011223 -0.001081 14 H -0.000365 -0.000531 0.000075 -0.000245 0.010635 0.003134 15 H 0.000000 0.000307 0.000050 0.000047 -0.006177 -0.000504 16 O -0.006683 0.059797 0.007857 -0.006868 -0.201198 -0.007943 17 O 0.002128 0.025442 0.013555 -0.000279 -0.121479 0.012828 18 H -0.000522 -0.001940 -0.002141 0.001130 0.021955 -0.003261 19 O -0.000763 -0.004929 -0.000119 -0.000661 0.031588 0.003249 20 O 0.001036 0.008175 -0.000081 0.000190 -0.005168 -0.004179 7 8 9 10 11 12 1 H -0.005416 -0.002847 -0.011965 0.004323 0.000804 0.000148 2 C 0.130174 -0.074807 -0.004728 -0.040956 0.001174 0.015059 3 H -0.021589 -0.032128 0.003778 0.003244 -0.000394 0.001583 4 H 0.004213 -0.002177 0.000589 0.004637 0.000002 0.000473 5 C 0.012158 0.027923 0.026330 -0.010002 0.030459 -0.066924 6 H -0.092437 0.029254 -0.024976 0.035765 -0.012899 0.002684 7 C 6.067757 0.431436 0.245983 -0.228225 0.003850 0.013070 8 H 0.431436 0.694530 -0.146334 -0.035654 0.002013 -0.030976 9 H 0.245983 -0.146334 0.779561 -0.246413 -0.007792 -0.009392 10 C -0.228225 -0.035654 -0.246413 6.206281 0.367465 -0.344047 11 H 0.003850 0.002013 -0.007792 0.367465 0.502997 -0.185462 12 C 0.013070 -0.030976 -0.009392 -0.344047 -0.185462 6.392162 13 H -0.026225 -0.006266 -0.030985 0.005630 -0.013375 0.404661 14 H -0.000394 0.006070 0.001072 -0.025236 0.012449 0.356081 15 H 0.000310 -0.004059 0.005688 -0.077397 -0.035510 0.516081 16 O 0.006377 0.010881 -0.012001 0.022902 -0.020334 -0.007800 17 O -0.022990 -0.004720 0.010785 0.007400 0.003861 0.002055 18 H 0.000171 -0.009671 0.004267 0.003492 0.005324 0.000910 19 O 0.051623 0.026131 0.020286 -0.209778 -0.064907 0.066964 20 O 0.017758 -0.055617 0.019599 -0.065802 0.024243 -0.001442 13 14 15 16 17 18 1 H 0.000312 -0.000365 0.000000 -0.006683 0.002128 -0.000522 2 C 0.003901 -0.000531 0.000307 0.059797 0.025442 -0.001940 3 H 0.000282 0.000075 0.000050 0.007857 0.013555 -0.002141 4 H 0.000233 -0.000245 0.000047 -0.006868 -0.000279 0.001130 5 C -0.011223 0.010635 -0.006177 -0.201198 -0.121479 0.021955 6 H -0.001081 0.003134 -0.000504 -0.007943 0.012828 -0.003261 7 C -0.026225 -0.000394 0.000310 0.006377 -0.022990 0.000171 8 H -0.006266 0.006070 -0.004059 0.010881 -0.004720 -0.009671 9 H -0.030985 0.001072 0.005688 -0.012001 0.010785 0.004267 10 C 0.005630 -0.025236 -0.077397 0.022902 0.007400 0.003492 11 H -0.013375 0.012449 -0.035510 -0.020334 0.003861 0.005324 12 C 0.404661 0.356081 0.516081 -0.007800 0.002055 0.000910 13 H 0.397853 -0.018894 0.007724 -0.000833 0.000224 0.000032 14 H -0.018894 0.374149 -0.015090 0.000516 0.000023 -0.000455 15 H 0.007724 -0.015090 0.393400 0.000094 -0.000145 0.000194 16 O -0.000833 0.000516 0.000094 8.809462 -0.178887 0.033111 17 O 0.000224 0.000023 -0.000145 -0.178887 8.562190 0.160767 18 H 0.000032 -0.000455 0.000194 0.033111 0.160767 0.485911 19 O 0.011012 0.000268 0.024121 0.006364 -0.001497 -0.007432 20 O -0.004570 -0.000383 -0.002972 0.001781 -0.019521 -0.000046 19 20 1 H -0.000763 0.001036 2 C -0.004929 0.008175 3 H -0.000119 -0.000081 4 H -0.000661 0.000190 5 C 0.031588 -0.005168 6 H 0.003249 -0.004179 7 C 0.051623 0.017758 8 H 0.026131 -0.055617 9 H 0.020286 0.019599 10 C -0.209778 -0.065802 11 H -0.064907 0.024243 12 C 0.066964 -0.001442 13 H 0.011012 -0.004570 14 H 0.000268 -0.000383 15 H 0.024121 -0.002972 16 O 0.006364 0.001781 17 O -0.001497 -0.019521 18 H -0.007432 -0.000046 19 O 8.569121 -0.260697 20 O -0.260697 8.708646 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H -0.000652 0.000985 -0.000065 0.000202 0.000273 -0.000658 2 C 0.000985 0.003446 0.001090 -0.000724 0.006284 -0.004482 3 H -0.000065 0.001090 0.000144 -0.000349 -0.000243 -0.000092 4 H 0.000202 -0.000724 -0.000349 0.001003 0.000497 -0.000277 5 C 0.000273 0.006284 -0.000243 0.000497 0.006891 -0.014745 6 H -0.000658 -0.004482 -0.000092 -0.000277 -0.014745 0.020848 7 C -0.000043 -0.002861 0.000245 -0.000403 0.001351 0.002452 8 H -0.001125 -0.006775 -0.000624 -0.000316 -0.008758 0.012032 9 H 0.001345 0.003761 0.000048 0.000365 0.003873 -0.014372 10 C -0.000721 -0.001435 -0.000352 0.000086 -0.003110 0.003810 11 H -0.000060 0.000649 0.000094 -0.000093 0.006535 -0.001752 12 C 0.000183 0.000599 0.000126 0.000039 -0.000793 -0.000488 13 H 0.000044 0.000072 0.000035 -0.000015 0.000876 0.000206 14 H -0.000028 -0.000360 -0.000039 -0.000007 -0.001592 0.001251 15 H 0.000006 0.000190 0.000014 0.000018 0.000245 -0.000536 16 O 0.000168 -0.000293 -0.000182 0.000144 0.002510 -0.002935 17 O -0.000035 0.000065 -0.000135 0.000084 0.000606 -0.000096 18 H 0.000038 0.000067 0.000002 0.000011 0.000939 -0.000249 19 O -0.000058 -0.000193 -0.000111 0.000017 -0.001349 0.000289 20 O 0.000013 0.000061 0.000145 0.000022 -0.000260 -0.000428 7 8 9 10 11 12 1 H -0.000043 -0.001125 0.001345 -0.000721 -0.000060 0.000183 2 C -0.002861 -0.006775 0.003761 -0.001435 0.000649 0.000599 3 H 0.000245 -0.000624 0.000048 -0.000352 0.000094 0.000126 4 H -0.000403 -0.000316 0.000365 0.000086 -0.000093 0.000039 5 C 0.001351 -0.008758 0.003873 -0.003110 0.006535 -0.000793 6 H 0.002452 0.012032 -0.014372 0.003810 -0.001752 -0.000488 7 C 0.043370 -0.009556 -0.016015 -0.004973 -0.000956 -0.002649 8 H -0.009556 0.076289 -0.049648 -0.004694 -0.004907 -0.002800 9 H -0.016015 -0.049648 0.036678 0.032152 0.008527 0.000364 10 C -0.004973 -0.004694 0.032152 -0.012195 -0.001402 -0.012261 11 H -0.000956 -0.004907 0.008527 -0.001402 0.005577 -0.002569 12 C -0.002649 -0.002800 0.000364 -0.012261 -0.002569 0.018874 13 H 0.000453 0.000156 0.001708 -0.001614 -0.000323 0.000109 14 H 0.004943 0.003410 -0.008352 0.007944 -0.000859 -0.008202 15 H -0.002779 -0.001989 0.002500 -0.011081 0.000587 0.007063 16 O 0.001099 -0.003155 0.001562 -0.000367 -0.000636 0.000381 17 O -0.000644 -0.000440 0.000178 0.000275 -0.000086 0.000048 18 H -0.000201 -0.002105 0.000222 0.001310 0.000494 0.000179 19 O -0.004043 0.024183 -0.013993 -0.024577 -0.007032 0.008107 20 O 0.014368 -0.023477 0.004244 0.019276 -0.002609 -0.002430 13 14 15 16 17 18 1 H 0.000044 -0.000028 0.000006 0.000168 -0.000035 0.000038 2 C 0.000072 -0.000360 0.000190 -0.000293 0.000065 0.000067 3 H 0.000035 -0.000039 0.000014 -0.000182 -0.000135 0.000002 4 H -0.000015 -0.000007 0.000018 0.000144 0.000084 0.000011 5 C 0.000876 -0.001592 0.000245 0.002510 0.000606 0.000939 6 H 0.000206 0.001251 -0.000536 -0.002935 -0.000096 -0.000249 7 C 0.000453 0.004943 -0.002779 0.001099 -0.000644 -0.000201 8 H 0.000156 0.003410 -0.001989 -0.003155 -0.000440 -0.002105 9 H 0.001708 -0.008352 0.002500 0.001562 0.000178 0.000222 10 C -0.001614 0.007944 -0.011081 -0.000367 0.000275 0.001310 11 H -0.000323 -0.000859 0.000587 -0.000636 -0.000086 0.000494 12 C 0.000109 -0.008202 0.007063 0.000381 0.000048 0.000179 13 H -0.003961 0.001283 0.000430 0.000037 0.000008 0.000039 14 H 0.001283 0.006541 -0.005535 -0.000319 -0.000005 -0.000037 15 H 0.000430 -0.005535 0.006812 0.000187 0.000004 0.000009 16 O 0.000037 -0.000319 0.000187 0.002995 0.000148 0.000071 17 O 0.000008 -0.000005 0.000004 0.000148 0.000097 0.000073 18 H 0.000039 -0.000037 0.000009 0.000071 0.000073 -0.000904 19 O -0.000651 -0.001153 0.006220 -0.000329 0.000183 -0.001008 20 O -0.000092 0.000259 -0.000571 0.000925 -0.000578 -0.001140 19 20 1 H -0.000058 0.000013 2 C -0.000193 0.000061 3 H -0.000111 0.000145 4 H 0.000017 0.000022 5 C -0.001349 -0.000260 6 H 0.000289 -0.000428 7 C -0.004043 0.014368 8 H 0.024183 -0.023477 9 H -0.013993 0.004244 10 C -0.024577 0.019276 11 H -0.007032 -0.002609 12 C 0.008107 -0.002430 13 H -0.000651 -0.000092 14 H -0.001153 0.000259 15 H 0.006220 -0.000571 16 O -0.000329 0.000925 17 O 0.000183 -0.000578 18 H -0.001008 -0.001140 19 O 0.477732 -0.149735 20 O -0.149735 0.827238 Mulliken charges and spin densities: 1 2 1 H 0.265199 -0.000186 2 C -1.249524 0.000147 3 H 0.268796 -0.000250 4 H 0.241930 0.000303 5 C 0.697804 0.000031 6 H 0.435699 -0.000224 7 C -0.587603 0.023158 8 H 0.177017 -0.004302 9 H 0.376647 -0.004850 10 C 0.622369 -0.013932 11 H 0.386032 -0.000822 12 C -1.125889 0.003881 13 H 0.281588 -0.001200 14 H 0.297122 -0.000857 15 H 0.193838 0.001797 16 O -0.516595 0.002013 17 O -0.451742 -0.000249 18 H 0.308204 -0.002190 19 O -0.259944 0.312499 20 O -0.360949 0.685231 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.473598 0.000014 5 C 1.133503 -0.000192 7 C -0.033939 0.014007 10 C 1.008402 -0.014754 12 C -0.353342 0.003622 16 O -0.516595 0.002013 17 O -0.143537 -0.002439 19 O -0.259944 0.312499 20 O -0.360949 0.685231 Electronic spatial extent (au): = 1383.5780 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1472 Y= -3.9095 Z= -0.2211 Tot= 4.0804 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.9479 YY= -55.1661 ZZ= -55.0206 XY= 0.0353 XZ= 3.6481 YZ= -0.6040 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.9030 YY= 0.8788 ZZ= 1.0242 XY= 0.0353 XZ= 3.6481 YZ= -0.6040 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.6462 YYY= 9.2447 ZZZ= -0.1524 XYY= 1.1673 XXY= -12.0152 XXZ= 2.6741 XZZ= 3.9548 YZZ= 3.0846 YYZ= 1.5951 XYZ= 3.9776 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1046.0155 YYYY= -519.1110 ZZZZ= -172.1043 XXXY= 2.1654 XXXZ= 2.5565 YYYX= -1.8806 YYYZ= 0.0835 ZZZX= -5.6439 ZZZY= -4.5196 XXYY= -279.7851 XXZZ= -204.0583 YYZZ= -113.2429 XXYZ= -1.3918 YYXZ= 1.1681 ZZXY= 1.0592 N-N= 5.033056561117D+02 E-N=-2.173218816104D+03 KE= 4.946902776002D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) -0.00002 -0.08438 -0.03011 -0.02815 2 C(13) 0.00090 1.01186 0.36106 0.33752 3 H(1) -0.00001 -0.02430 -0.00867 -0.00811 4 H(1) 0.00011 0.51171 0.18259 0.17069 5 C(13) -0.00049 -0.55533 -0.19816 -0.18524 6 H(1) -0.00002 -0.08160 -0.02912 -0.02722 7 C(13) 0.00335 3.76193 1.34235 1.25485 8 H(1) -0.00044 -1.94601 -0.69439 -0.64912 9 H(1) -0.00034 -1.54165 -0.55010 -0.51424 10 C(13) -0.00989 -11.11432 -3.96587 -3.70734 11 H(1) 0.00420 18.79424 6.70625 6.26908 12 C(13) -0.00053 -0.59386 -0.21191 -0.19809 13 H(1) -0.00014 -0.62515 -0.22307 -0.20853 14 H(1) -0.00042 -1.86796 -0.66654 -0.62309 15 H(1) -0.00008 -0.35721 -0.12746 -0.11915 16 O(17) 0.00016 -0.09866 -0.03520 -0.03291 17 O(17) -0.00117 0.70877 0.25291 0.23642 18 H(1) 0.00007 0.29261 0.10441 0.09760 19 O(17) 0.04206 -25.49519 -9.09732 -8.50428 20 O(17) 0.04067 -24.65514 -8.79757 -8.22407 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.000670 0.000269 -0.000939 2 Atom 0.002487 -0.000802 -0.001685 3 Atom 0.001959 -0.000793 -0.001166 4 Atom 0.001185 -0.000398 -0.000787 5 Atom 0.003717 -0.000827 -0.002890 6 Atom 0.000525 0.000546 -0.001070 7 Atom 0.013794 -0.004802 -0.008992 8 Atom 0.003769 0.001410 -0.005179 9 Atom -0.001322 0.004558 -0.003236 10 Atom -0.003368 0.010650 -0.007282 11 Atom -0.005589 0.002611 0.002978 12 Atom -0.005391 0.009232 -0.003841 13 Atom -0.003319 0.007331 -0.004012 14 Atom -0.002470 0.003988 -0.001519 15 Atom -0.001968 0.004070 -0.002102 16 Atom 0.012043 -0.005676 -0.006368 17 Atom 0.008019 -0.005477 -0.002542 18 Atom 0.021220 -0.011881 -0.009339 19 Atom -0.424770 -0.757850 1.182621 20 Atom -0.696560 -1.322558 2.019118 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.001417 0.000301 0.000324 2 Atom 0.001965 0.000738 0.000203 3 Atom 0.001318 0.000867 0.000243 4 Atom 0.000974 -0.000220 -0.000057 5 Atom 0.003676 -0.002396 -0.000765 6 Atom 0.002323 -0.001212 -0.001279 7 Atom 0.011399 0.013606 0.003375 8 Atom 0.009614 0.007002 0.005009 9 Atom 0.003512 0.001136 0.002402 10 Atom 0.007246 -0.001955 -0.007415 11 Atom 0.005096 -0.007295 -0.012557 12 Atom -0.001617 0.000375 -0.002381 13 Atom -0.003137 -0.000081 0.000774 14 Atom -0.000136 0.000070 -0.002078 15 Atom -0.004736 0.002488 -0.004494 16 Atom 0.007208 -0.004558 -0.001441 17 Atom -0.004937 -0.008270 0.002134 18 Atom -0.002659 -0.007980 0.000896 19 Atom 0.247636 0.939614 0.417230 20 Atom 0.363165 1.616641 0.744867 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0010 -0.552 -0.197 -0.184 0.2569 -0.4867 0.8349 1 H(1) Bbb -0.0009 -0.497 -0.177 -0.166 0.6156 -0.5836 -0.5296 Bcc 0.0020 1.049 0.374 0.350 0.7450 0.6500 0.1497 Baa -0.0019 -0.254 -0.091 -0.085 -0.3558 0.4947 0.7928 2 C(13) Bbb -0.0016 -0.218 -0.078 -0.073 -0.2585 0.7632 -0.5922 Bcc 0.0035 0.472 0.168 0.157 0.8981 0.4157 0.1437 Baa -0.0014 -0.772 -0.275 -0.257 -0.3898 0.4975 0.7749 3 H(1) Bbb -0.0012 -0.667 -0.238 -0.222 -0.1649 0.7902 -0.5903 Bcc 0.0027 1.438 0.513 0.480 0.9060 0.3579 0.2260 Baa -0.0009 -0.472 -0.169 -0.158 -0.4147 0.7727 -0.4806 4 H(1) Bbb -0.0008 -0.418 -0.149 -0.139 -0.1350 0.4701 0.8723 Bcc 0.0017 0.891 0.318 0.297 0.8999 0.4266 -0.0906 Baa -0.0038 -0.509 -0.182 -0.170 0.4195 -0.2986 0.8572 5 C(13) Bbb -0.0026 -0.352 -0.126 -0.118 -0.3165 0.8370 0.4464 Bcc 0.0064 0.862 0.307 0.287 0.8508 0.4586 -0.2566 Baa -0.0018 -0.967 -0.345 -0.323 -0.4788 0.7334 0.4826 6 H(1) Bbb -0.0017 -0.918 -0.327 -0.306 0.5826 -0.1458 0.7996 Bcc 0.0035 1.885 0.673 0.629 0.6568 0.6640 -0.3574 Baa -0.0158 -2.118 -0.756 -0.706 -0.4804 0.2395 0.8437 7 C(13) Bbb -0.0090 -1.213 -0.433 -0.405 -0.2212 0.8978 -0.3808 Bcc 0.0248 3.331 1.189 1.111 0.8487 0.3696 0.3784 Baa -0.0090 -4.818 -1.719 -1.607 -0.5168 0.0664 0.8535 8 H(1) Bbb -0.0068 -3.602 -1.285 -1.201 -0.4888 0.7956 -0.3579 Bcc 0.0158 8.419 3.004 2.808 0.7028 0.6022 0.3787 Baa -0.0039 -2.099 -0.749 -0.700 -0.1190 -0.2244 0.9672 9 H(1) Bbb -0.0030 -1.580 -0.564 -0.527 0.9045 -0.4264 0.0123 Bcc 0.0069 3.679 1.313 1.227 0.4096 0.8763 0.2537 Baa -0.0100 -1.347 -0.481 -0.449 -0.1421 0.3777 0.9150 10 C(13) Bbb -0.0061 -0.824 -0.294 -0.275 0.9230 -0.2833 0.2603 Bcc 0.0162 2.172 0.775 0.724 0.3575 0.8815 -0.3084 Baa -0.0108 -5.742 -2.049 -1.915 0.5469 0.4528 0.7042 11 H(1) Bbb -0.0078 -4.156 -1.483 -1.386 0.7639 -0.6140 -0.1985 Bcc 0.0186 9.898 3.532 3.302 -0.3425 -0.6465 0.6817 Baa -0.0056 -0.748 -0.267 -0.250 0.9919 0.0947 -0.0845 12 C(13) Bbb -0.0043 -0.571 -0.204 -0.190 0.0663 0.1812 0.9812 Bcc 0.0098 1.319 0.471 0.440 -0.1082 0.9789 -0.1734 Baa -0.0043 -2.270 -0.810 -0.757 0.8031 0.2535 -0.5393 13 H(1) Bbb -0.0040 -2.123 -0.758 -0.708 0.5352 0.0910 0.8398 Bcc 0.0082 4.394 1.568 1.466 -0.2619 0.9631 0.0626 Baa -0.0025 -1.321 -0.471 -0.441 0.9957 -0.0087 -0.0921 14 H(1) Bbb -0.0022 -1.180 -0.421 -0.394 0.0901 0.3182 0.9437 Bcc 0.0047 2.501 0.892 0.834 -0.0211 0.9480 -0.3176 Baa -0.0046 -2.438 -0.870 -0.813 0.8986 0.4061 -0.1663 15 H(1) Bbb -0.0045 -2.384 -0.851 -0.795 -0.0377 0.4490 0.8927 Bcc 0.0090 4.821 1.720 1.608 -0.4372 0.7959 -0.4188 Baa -0.0083 0.598 0.214 0.200 -0.3651 0.9126 -0.1838 16 O(17) Bbb -0.0074 0.534 0.190 0.178 0.1337 0.2468 0.9598 Bcc 0.0156 -1.132 -0.404 -0.378 0.9213 0.3259 -0.2121 Baa -0.0075 0.543 0.194 0.181 0.5104 0.6375 0.5771 17 O(17) Bbb -0.0065 0.472 0.168 0.157 -0.1390 0.7234 -0.6763 Bcc 0.0140 -1.015 -0.362 -0.338 0.8486 -0.2650 -0.4578 Baa -0.0122 -6.492 -2.316 -2.165 0.0115 0.9621 -0.2726 18 H(1) Bbb -0.0112 -5.993 -2.139 -1.999 0.2506 0.2611 0.9322 Bcc 0.0234 12.485 4.455 4.165 0.9680 -0.0790 -0.2381 Baa -0.9044 65.443 23.352 21.829 0.7135 -0.6755 -0.1862 19 O(17) Bbb -0.8054 58.276 20.794 19.439 0.5653 0.7119 -0.4166 Bcc 1.7098 -123.718 -44.146 -41.268 0.4140 0.1920 0.8898 Baa -1.4891 107.747 38.447 35.941 -0.3865 0.9221 -0.0177 20 O(17) Bbb -1.4447 104.540 37.302 34.871 0.8236 0.3364 -0.4567 Bcc 2.9338 -212.287 -75.749 -70.811 0.4152 0.1911 0.8894 --------------------------------------------------------------------------------- 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 -0.000255622 0.003655877 -0.001836284 2 6 -0.000841389 0.000098409 -0.000534189 3 1 -0.001072162 -0.002216202 -0.002707116 4 1 -0.003508233 0.000052738 0.002059222 5 6 -0.000375570 0.004744654 -0.002352962 6 1 -0.000013035 0.001952555 0.003099310 7 6 0.000395607 -0.000368250 -0.001242233 8 1 -0.000296817 -0.001701777 -0.003055275 9 1 0.000465129 0.003286374 -0.002035309 10 6 -0.001753329 0.004159811 0.003275634 11 1 -0.000251169 -0.001415498 0.002804969 12 6 0.000855966 0.000256317 -0.000147154 13 1 0.001671050 0.001467728 -0.003158080 14 1 -0.001106749 0.003428971 0.001865734 15 1 0.003427027 -0.000631933 0.002107648 16 8 0.000587363 0.005188618 0.015116010 17 8 -0.011495300 -0.009574899 -0.010040397 18 1 0.009848948 -0.004650082 0.000093467 19 8 0.013332648 0.011877918 -0.003781503 20 8 -0.009614364 -0.019611330 0.000468508 ------------------------------------------------------------------- Cartesian Forces: Max 0.019611330 RMS 0.005350900 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021807033 RMS 0.003940235 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 --- 0.00248 0.00248 0.00414 0.00501 0.00566 Eigenvalues --- 0.00573 0.01203 0.03404 0.03737 0.03770 Eigenvalues --- 0.04572 0.04740 0.04804 0.05571 0.05629 Eigenvalues --- 0.05693 0.05822 0.07710 0.07938 0.08344 Eigenvalues --- 0.12223 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16937 0.17501 Eigenvalues --- 0.19363 0.20405 0.21917 0.25000 0.25000 Eigenvalues --- 0.28591 0.28596 0.29742 0.30361 0.33669 Eigenvalues --- 0.34026 0.34048 0.34051 0.34133 0.34148 Eigenvalues --- 0.34252 0.34284 0.34284 0.34344 0.34355 Eigenvalues --- 0.37587 0.40003 0.50933 0.61838 RFO step: Lambda=-4.08887934D-03 EMin= 2.47584363D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05568191 RMS(Int)= 0.00387454 Iteration 2 RMS(Cart)= 0.00379113 RMS(Int)= 0.00002078 Iteration 3 RMS(Cart)= 0.00001665 RMS(Int)= 0.00001811 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001811 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07243 -0.00406 0.00000 -0.01178 -0.01178 2.06065 R2 2.06754 -0.00359 0.00000 -0.01034 -0.01034 2.05720 R3 2.06853 -0.00405 0.00000 -0.01167 -0.01167 2.05686 R4 2.88481 -0.00659 0.00000 -0.02185 -0.02185 2.86296 R5 2.07892 -0.00360 0.00000 -0.01056 -0.01056 2.06835 R6 2.90864 -0.00756 0.00000 -0.02606 -0.02606 2.88258 R7 2.71549 -0.01046 0.00000 -0.02588 -0.02588 2.68961 R8 2.06907 -0.00342 0.00000 -0.00987 -0.00987 2.05920 R9 2.07287 -0.00387 0.00000 -0.01125 -0.01125 2.06162 R10 2.90853 -0.00730 0.00000 -0.02518 -0.02518 2.88336 R11 2.06735 -0.00309 0.00000 -0.00887 -0.00887 2.05848 R12 2.87249 -0.00663 0.00000 -0.02155 -0.02155 2.85095 R13 2.80548 -0.00910 0.00000 -0.02640 -0.02640 2.77909 R14 2.07081 -0.00381 0.00000 -0.01101 -0.01101 2.05979 R15 2.07106 -0.00400 0.00000 -0.01157 -0.01157 2.05949 R16 2.06853 -0.00404 0.00000 -0.01164 -0.01164 2.05689 R17 2.74970 -0.01738 0.00000 -0.04574 -0.04574 2.70396 R18 1.85635 -0.01081 0.00000 -0.02106 -0.02106 1.83529 R19 2.49515 -0.02181 0.00000 -0.03503 -0.03503 2.46011 A1 1.89518 0.00057 0.00000 0.00215 0.00214 1.89731 A2 1.89342 0.00052 0.00000 0.00401 0.00401 1.89743 A3 1.92746 -0.00059 0.00000 -0.00386 -0.00387 1.92359 A4 1.89257 0.00058 0.00000 0.00402 0.00402 1.89659 A5 1.93251 -0.00080 0.00000 -0.00529 -0.00530 1.92721 A6 1.92177 -0.00022 0.00000 -0.00067 -0.00067 1.92110 A7 1.91228 0.00018 0.00000 0.00558 0.00558 1.91786 A8 1.96975 -0.00063 0.00000 -0.00712 -0.00717 1.96259 A9 1.95910 0.00079 0.00000 0.00048 0.00036 1.95947 A10 1.91232 0.00034 0.00000 0.00335 0.00339 1.91571 A11 1.75094 0.00038 0.00000 0.00990 0.00991 1.76085 A12 1.94672 -0.00091 0.00000 -0.00972 -0.00976 1.93696 A13 1.89549 0.00054 0.00000 -0.00002 -0.00006 1.89543 A14 1.89944 0.00034 0.00000 0.00131 0.00132 1.90076 A15 1.97309 -0.00174 0.00000 -0.00981 -0.00983 1.96326 A16 1.86056 0.00005 0.00000 0.00717 0.00717 1.86773 A17 1.91127 0.00018 0.00000 -0.00250 -0.00253 1.90873 A18 1.92044 0.00073 0.00000 0.00481 0.00481 1.92525 A19 1.92605 -0.00006 0.00000 -0.00336 -0.00337 1.92267 A20 2.00683 -0.00089 0.00000 -0.00620 -0.00620 2.00063 A21 1.92406 0.00021 0.00000 0.00115 0.00116 1.92522 A22 1.94445 0.00039 0.00000 0.00144 0.00140 1.94585 A23 1.82260 0.00012 0.00000 0.00619 0.00619 1.82879 A24 1.82840 0.00035 0.00000 0.00237 0.00237 1.83076 A25 1.93783 -0.00069 0.00000 -0.00441 -0.00442 1.93341 A26 1.90643 -0.00076 0.00000 -0.00495 -0.00496 1.90147 A27 1.94296 -0.00039 0.00000 -0.00186 -0.00186 1.94110 A28 1.88748 0.00060 0.00000 0.00262 0.00261 1.89009 A29 1.89856 0.00066 0.00000 0.00460 0.00460 1.90316 A30 1.88911 0.00065 0.00000 0.00438 0.00437 1.89348 A31 1.90288 -0.00394 0.00000 -0.01551 -0.01551 1.88737 A32 1.75267 -0.00132 0.00000 -0.00807 -0.00807 1.74460 A33 1.96963 -0.00326 0.00000 -0.01282 -0.01282 1.95680 D1 -1.08955 0.00018 0.00000 0.00254 0.00256 -1.08699 D2 1.04643 0.00031 0.00000 0.00599 0.00599 1.05242 D3 -3.01880 -0.00080 0.00000 -0.01282 -0.01283 -3.03163 D4 3.09388 0.00038 0.00000 0.00583 0.00583 3.09971 D5 -1.05333 0.00051 0.00000 0.00928 0.00927 -1.04406 D6 1.16462 -0.00060 0.00000 -0.00954 -0.00955 1.15507 D7 1.00108 0.00031 0.00000 0.00464 0.00465 1.00573 D8 3.13705 0.00043 0.00000 0.00809 0.00809 -3.13804 D9 -0.92818 -0.00067 0.00000 -0.01072 -0.01073 -0.93891 D10 1.00513 0.00018 0.00000 -0.01345 -0.01342 0.99171 D11 -1.01384 -0.00035 0.00000 -0.02263 -0.02260 -1.03644 D12 3.12998 -0.00035 0.00000 -0.02310 -0.02307 3.10690 D13 3.14108 0.00022 0.00000 -0.00875 -0.00875 3.13233 D14 1.12211 -0.00031 0.00000 -0.01794 -0.01793 1.10418 D15 -1.01726 -0.00031 0.00000 -0.01841 -0.01840 -1.03566 D16 -1.21936 0.00039 0.00000 -0.00015 -0.00018 -1.21955 D17 3.04485 -0.00014 0.00000 -0.00934 -0.00937 3.03549 D18 0.90548 -0.00015 0.00000 -0.00981 -0.00984 0.89564 D19 -1.11624 0.00032 0.00000 -0.00555 -0.00554 -1.12178 D20 3.13801 -0.00041 0.00000 -0.01759 -0.01761 3.12041 D21 1.11399 -0.00065 0.00000 -0.02281 -0.02280 1.09119 D22 -0.20827 0.00010 0.00000 -0.00914 -0.00916 -0.21743 D23 2.00900 -0.00015 0.00000 -0.01513 -0.01514 1.99386 D24 -2.21255 -0.00014 0.00000 -0.01538 -0.01539 -2.22793 D25 1.90768 -0.00026 0.00000 -0.01754 -0.01755 1.89013 D26 -2.15823 -0.00050 0.00000 -0.02354 -0.02352 -2.18175 D27 -0.09659 -0.00049 0.00000 -0.02378 -0.02377 -0.12037 D28 -2.33590 0.00034 0.00000 -0.00752 -0.00753 -2.34342 D29 -0.11863 0.00009 0.00000 -0.01351 -0.01350 -0.13213 D30 1.94301 0.00010 0.00000 -0.01376 -0.01375 1.92926 D31 1.01548 0.00008 0.00000 0.00185 0.00186 1.01734 D32 -1.06451 0.00024 0.00000 0.00447 0.00446 -1.06004 D33 3.13351 0.00017 0.00000 0.00339 0.00339 3.13690 D34 -3.05982 -0.00041 0.00000 -0.00670 -0.00670 -3.06653 D35 1.14337 -0.00025 0.00000 -0.00409 -0.00410 1.13928 D36 -0.94179 -0.00031 0.00000 -0.00517 -0.00517 -0.94697 D37 -1.09919 0.00009 0.00000 0.00240 0.00241 -1.09678 D38 3.10400 0.00025 0.00000 0.00501 0.00501 3.10902 D39 1.01884 0.00018 0.00000 0.00393 0.00394 1.02277 D40 1.18046 0.00012 0.00000 -0.01501 -0.01500 1.16546 D41 -0.88831 0.00001 0.00000 -0.01509 -0.01509 -0.90341 D42 -2.93433 -0.00062 0.00000 -0.02036 -0.02037 -2.95470 D43 -1.68995 0.00196 0.00000 0.20113 0.20113 -1.48882 Item Value Threshold Converged? Maximum Force 0.021807 0.000450 NO RMS Force 0.003940 0.000300 NO Maximum Displacement 0.357181 0.001800 NO RMS Displacement 0.055467 0.001200 NO Predicted change in Energy=-2.161317D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.425217 -1.993994 1.051336 2 6 0 2.506986 -1.019666 0.568550 3 1 0 2.628609 -0.258284 1.337057 4 1 0 3.390822 -1.017756 -0.066694 5 6 0 1.270089 -0.740896 -0.260689 6 1 0 1.179715 -1.486625 -1.056747 7 6 0 -0.003142 -0.726231 0.579247 8 1 0 0.110790 0.014563 1.370227 9 1 0 -0.117559 -1.696511 1.064699 10 6 0 -1.243337 -0.397753 -0.246652 11 1 0 -0.952896 -0.023621 -1.227593 12 6 0 -2.241021 -1.523940 -0.357873 13 1 0 -2.580635 -1.838492 0.628946 14 1 0 -1.761825 -2.374666 -0.841993 15 1 0 -3.103378 -1.228906 -0.952881 16 8 0 1.390678 0.454184 -1.024219 17 8 0 1.491931 1.554949 -0.115668 18 1 0 0.549772 1.726732 0.045705 19 8 0 -1.989569 0.708730 0.371074 20 8 0 -1.327251 1.828804 0.331744 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090451 0.000000 3 H 1.770789 1.088622 0.000000 4 H 1.770713 1.088442 1.768695 0.000000 5 C 2.150810 1.515013 2.152042 2.147509 0.000000 6 H 2.500542 2.149718 3.055881 2.467597 1.094526 7 C 2.779751 2.527244 2.778375 3.467163 1.525394 8 H 3.081001 2.730214 2.532777 3.726800 2.138827 9 H 2.560153 2.755453 3.111931 3.748266 2.143693 10 C 4.206072 3.887962 4.185636 4.678911 2.536780 11 H 4.526315 4.023557 4.411312 4.604766 2.528052 12 C 4.896999 4.863756 5.309235 5.662037 3.598680 13 H 5.026046 5.153446 5.489508 6.067604 4.101736 14 H 4.610957 4.695572 5.338842 5.384427 3.492795 15 H 5.930228 5.816761 6.248328 6.557785 4.454716 16 O 3.372205 2.440345 2.759657 2.661584 1.423283 17 O 3.850703 2.850812 2.586553 3.197967 2.311092 18 H 4.286302 3.412734 3.151102 3.951760 2.588807 19 O 5.220900 4.821343 4.816202 5.667539 3.622969 20 O 5.404868 4.782387 4.584257 5.524659 3.701419 6 7 8 9 10 6 H 0.000000 7 C 2.157273 0.000000 8 H 3.047355 1.089682 0.000000 9 H 2.495497 1.090962 1.753073 0.000000 10 C 2.777243 1.525808 2.148944 2.161895 0.000000 11 H 2.591833 2.158787 2.807410 2.958200 1.089300 12 C 3.491598 2.553945 3.299142 2.561754 1.508655 13 H 4.135892 2.807679 3.350683 2.505350 2.151921 14 H 3.080161 2.798254 3.756197 2.607485 2.128719 15 H 4.292097 3.494504 4.156191 3.633786 2.156230 16 O 1.952512 2.430477 2.750409 3.356165 2.875490 17 O 3.199106 2.814593 2.547199 3.815195 3.363315 18 H 3.455126 2.570488 2.208752 3.633493 2.795380 19 O 4.111279 2.459337 2.427278 3.125815 1.470630 20 O 4.382334 2.888377 2.537297 3.798476 2.301985 11 12 13 14 15 11 H 0.000000 12 C 2.160240 0.000000 13 H 3.064315 1.089996 0.000000 14 H 2.516041 1.089833 1.766803 0.000000 15 H 2.480474 1.088457 1.773988 1.767718 0.000000 16 O 2.400416 4.188822 4.874489 4.239560 4.799419 17 O 3.115355 4.844910 5.353100 5.153285 5.437613 18 H 2.634964 4.303286 4.780213 4.790924 4.804006 19 O 2.041265 2.362076 2.627583 3.321254 2.597664 20 O 2.450132 3.542800 3.886947 4.385848 3.762243 16 17 18 19 20 16 O 0.000000 17 O 1.430874 0.000000 18 H 1.863126 0.971192 0.000000 19 O 3.665747 3.615777 2.755076 0.000000 20 O 3.333969 2.867570 1.901434 1.301836 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 -2.448054 -1.954390 -1.071109 2 6 0 -2.518250 -0.981253 -0.584118 3 1 0 -2.628534 -0.214950 -1.349437 4 1 0 -3.403257 -0.970801 0.049411 5 6 0 -1.279530 -0.722126 0.248763 6 1 0 -1.200347 -1.472500 1.041642 7 6 0 -0.004539 -0.720105 -0.588625 8 1 0 -0.107353 0.025615 -1.376495 9 1 0 0.098359 -1.689602 -1.078201 10 6 0 1.238123 -0.411302 0.241145 11 1 0 0.950558 -0.037841 1.223188 12 6 0 2.221017 -1.550721 0.349251 13 1 0 2.558528 -1.865214 -0.638307 14 1 0 1.729951 -2.397359 0.828620 15 1 0 3.085905 -1.269466 0.947250 16 8 0 -1.386266 0.470989 1.017409 17 8 0 -1.471536 1.577007 0.113609 18 1 0 -0.526925 1.737368 -0.045162 19 8 0 1.999758 0.688229 -0.370162 20 8 0 1.351824 1.816548 -0.327095 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2566532 1.2004926 0.9018338 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 510.3120704302 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 510.2995770575 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.32D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-r040.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999978 -0.003856 -0.000742 0.005400 Ang= -0.77 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) = -497.866870424 A.U. after 17 cycles NFock= 17 Conv=0.51D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000183215 0.000002489 0.000066113 2 6 0.000584171 -0.000892247 0.000211530 3 1 0.000091783 -0.000167479 -0.000104835 4 1 0.000150107 -0.000079726 0.000238449 5 6 0.001319755 0.000563204 -0.003384595 6 1 -0.000312560 -0.000907029 0.000709951 7 6 -0.000671198 -0.001712916 0.000396313 8 1 0.000101933 -0.000905740 0.000667762 9 1 -0.000176622 0.000512000 0.000270944 10 6 -0.003617559 0.000387733 0.002110112 11 1 -0.000075309 0.000152162 -0.000022407 12 6 0.000121666 -0.000964780 -0.000839602 13 1 -0.000001905 -0.000062220 -0.000021505 14 1 -0.000219200 -0.000100900 0.000038120 15 1 -0.000074015 -0.000244445 -0.000022553 16 8 0.002237456 0.002226284 0.004761212 17 8 -0.000127430 -0.003665251 -0.004043011 18 1 -0.000037474 0.006056999 -0.000634268 19 8 0.003990309 0.003347149 -0.002299905 20 8 -0.003467122 -0.003545286 0.001902175 ------------------------------------------------------------------- Cartesian Forces: Max 0.006056999 RMS 0.001830843 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015817976 RMS 0.002574960 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= -1.05D-03 DEPred=-2.16D-03 R= 4.85D-01 Trust test= 4.85D-01 RLast= 2.39D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00238 0.00249 0.00414 0.00501 0.00565 Eigenvalues --- 0.00940 0.01266 0.03485 0.03796 0.04023 Eigenvalues --- 0.04584 0.04801 0.04856 0.05601 0.05678 Eigenvalues --- 0.05712 0.05868 0.07675 0.07866 0.08237 Eigenvalues --- 0.12119 0.15227 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16218 0.16811 0.16976 Eigenvalues --- 0.19325 0.19821 0.21757 0.22504 0.25076 Eigenvalues --- 0.28549 0.29137 0.30037 0.31250 0.33692 Eigenvalues --- 0.34028 0.34048 0.34110 0.34142 0.34217 Eigenvalues --- 0.34262 0.34284 0.34331 0.34350 0.35573 Eigenvalues --- 0.37664 0.44430 0.50785 0.57168 RFO step: Lambda=-4.22009601D-03 EMin= 2.38107238D-03 Quartic linear search produced a step of -0.32768. Iteration 1 RMS(Cart)= 0.10753012 RMS(Int)= 0.01761184 Iteration 2 RMS(Cart)= 0.02760154 RMS(Int)= 0.00237361 Iteration 3 RMS(Cart)= 0.00234558 RMS(Int)= 0.00005318 Iteration 4 RMS(Cart)= 0.00001042 RMS(Int)= 0.00005276 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005276 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06065 0.00001 0.00386 -0.01733 -0.01347 2.04718 R2 2.05720 -0.00018 0.00339 -0.01559 -0.01221 2.04499 R3 2.05686 -0.00002 0.00383 -0.01723 -0.01341 2.04345 R4 2.86296 0.00126 0.00716 -0.02929 -0.02213 2.84083 R5 2.06835 0.00013 0.00346 -0.01530 -0.01184 2.05651 R6 2.88258 0.00458 0.00854 -0.02745 -0.01891 2.86366 R7 2.68961 0.00401 0.00848 -0.03129 -0.02281 2.66681 R8 2.05920 -0.00012 0.00323 -0.01478 -0.01154 2.04766 R9 2.06162 -0.00032 0.00369 -0.01720 -0.01352 2.04810 R10 2.88336 0.00204 0.00825 -0.03221 -0.02396 2.85940 R11 2.05848 0.00005 0.00291 -0.01297 -0.01006 2.04842 R12 2.85095 0.00120 0.00706 -0.02903 -0.02197 2.82898 R13 2.77909 -0.00058 0.00865 -0.04006 -0.03141 2.74768 R14 2.05979 0.00000 0.00361 -0.01623 -0.01262 2.04718 R15 2.05949 -0.00003 0.00379 -0.01711 -0.01332 2.04616 R16 2.05689 0.00000 0.00382 -0.01715 -0.01333 2.04356 R17 2.70396 -0.00114 0.01499 -0.06949 -0.05450 2.64946 R18 1.83529 0.00100 0.00690 -0.02972 -0.02282 1.81247 R19 2.46011 -0.00487 0.01148 -0.05711 -0.04563 2.41448 A1 1.89731 -0.00014 -0.00070 0.00248 0.00177 1.89908 A2 1.89743 -0.00026 -0.00131 0.00481 0.00350 1.90092 A3 1.92359 0.00019 0.00127 -0.00489 -0.00363 1.91996 A4 1.89659 -0.00021 -0.00132 0.00498 0.00367 1.90026 A5 1.92721 0.00006 0.00174 -0.00755 -0.00582 1.92139 A6 1.92110 0.00035 0.00022 0.00051 0.00073 1.92183 A7 1.91786 0.00131 -0.00183 -0.00337 -0.00543 1.91242 A8 1.96259 -0.00238 0.00235 -0.01345 -0.01126 1.95132 A9 1.95947 -0.00316 -0.00012 -0.00136 -0.00143 1.95803 A10 1.91571 -0.00186 -0.00111 -0.01436 -0.01567 1.90003 A11 1.76085 -0.00109 -0.00325 0.00858 0.00545 1.76630 A12 1.93696 0.00731 0.00320 0.02555 0.02882 1.96579 A13 1.89543 -0.00015 0.00002 0.01109 0.01108 1.90651 A14 1.90076 -0.00200 -0.00043 -0.01290 -0.01334 1.88742 A15 1.96326 0.00391 0.00322 -0.00003 0.00312 1.96638 A16 1.86773 0.00018 -0.00235 0.00299 0.00071 1.86844 A17 1.90873 -0.00064 0.00083 0.00438 0.00514 1.91387 A18 1.92525 -0.00145 -0.00158 -0.00515 -0.00677 1.91849 A19 1.92267 -0.00011 0.00111 -0.00643 -0.00539 1.91728 A20 2.00063 -0.00026 0.00203 -0.01096 -0.00896 1.99167 A21 1.92522 0.00055 -0.00038 0.00505 0.00468 1.92990 A22 1.94585 -0.00010 -0.00046 -0.00114 -0.00167 1.94418 A23 1.82879 0.00026 -0.00203 0.01352 0.01150 1.84028 A24 1.83076 -0.00029 -0.00078 0.00297 0.00221 1.83297 A25 1.93341 -0.00004 0.00145 -0.00671 -0.00527 1.92815 A26 1.90147 0.00027 0.00163 -0.00617 -0.00455 1.89692 A27 1.94110 0.00031 0.00061 -0.00135 -0.00074 1.94035 A28 1.89009 -0.00016 -0.00085 0.00295 0.00208 1.89217 A29 1.90316 -0.00013 -0.00151 0.00625 0.00474 1.90790 A30 1.89348 -0.00027 -0.00143 0.00538 0.00395 1.89743 A31 1.88737 0.01582 0.00508 0.02022 0.02531 1.91268 A32 1.74460 0.00761 0.00265 0.02019 0.02284 1.76744 A33 1.95680 0.00458 0.00420 -0.00639 -0.00219 1.95461 D1 -1.08699 0.00025 -0.00084 0.01009 0.00925 -1.07774 D2 1.05242 -0.00284 -0.00196 -0.02013 -0.02206 1.03036 D3 -3.03163 0.00254 0.00420 0.00239 0.00658 -3.02505 D4 3.09971 0.00027 -0.00191 0.01499 0.01306 3.11278 D5 -1.04406 -0.00282 -0.00304 -0.01523 -0.01824 -1.06231 D6 1.15507 0.00256 0.00313 0.00729 0.01040 1.16547 D7 1.00573 0.00027 -0.00152 0.01327 0.01174 1.01747 D8 -3.13804 -0.00282 -0.00265 -0.01694 -0.01956 3.12558 D9 -0.93891 0.00256 0.00352 0.00558 0.00908 -0.92983 D10 0.99171 -0.00045 0.00440 -0.00353 0.00076 0.99247 D11 -1.03644 0.00051 0.00741 -0.00615 0.00121 -1.03524 D12 3.10690 0.00116 0.00756 0.00960 0.01709 3.12399 D13 3.13233 -0.00175 0.00287 -0.02751 -0.02457 3.10776 D14 1.10418 -0.00079 0.00588 -0.03013 -0.02412 1.08006 D15 -1.03566 -0.00014 0.00603 -0.01439 -0.00824 -1.04390 D16 -1.21955 -0.00020 0.00006 -0.01159 -0.01160 -1.23115 D17 3.03549 0.00076 0.00307 -0.01421 -0.01115 3.02434 D18 0.89564 0.00141 0.00322 0.00153 0.00473 0.90038 D19 -1.12178 0.00098 0.00181 0.02918 0.03090 -1.09089 D20 3.12041 0.00141 0.00577 0.02889 0.03478 -3.12800 D21 1.09119 0.00116 0.00747 0.03053 0.03797 1.12917 D22 -0.21743 -0.00138 0.00300 -0.10011 -0.09712 -0.31456 D23 1.99386 -0.00181 0.00496 -0.11586 -0.11088 1.88298 D24 -2.22793 -0.00196 0.00504 -0.11570 -0.11066 -2.33859 D25 1.89013 0.00055 0.00575 -0.08307 -0.07733 1.81280 D26 -2.18175 0.00012 0.00771 -0.09882 -0.09108 -2.27284 D27 -0.12037 -0.00003 0.00779 -0.09866 -0.09086 -0.21123 D28 -2.34342 -0.00047 0.00247 -0.07983 -0.07739 -2.42081 D29 -0.13213 -0.00090 0.00442 -0.09558 -0.09114 -0.22327 D30 1.92926 -0.00105 0.00451 -0.09542 -0.09092 1.83834 D31 1.01734 0.00024 -0.00061 0.00585 0.00524 1.02258 D32 -1.06004 0.00029 -0.00146 0.01013 0.00865 -1.05139 D33 3.13690 0.00026 -0.00111 0.00826 0.00715 -3.13914 D34 -3.06653 -0.00020 0.00220 -0.01293 -0.01073 -3.07725 D35 1.13928 -0.00015 0.00134 -0.00866 -0.00731 1.13196 D36 -0.94697 -0.00018 0.00170 -0.01052 -0.00882 -0.95579 D37 -1.09678 -0.00009 -0.00079 0.00392 0.00314 -1.09364 D38 3.10902 -0.00004 -0.00164 0.00820 0.00655 3.11557 D39 1.02277 -0.00007 -0.00129 0.00634 0.00505 1.02782 D40 1.16546 -0.00061 0.00492 -0.07114 -0.06621 1.09925 D41 -0.90341 -0.00090 0.00495 -0.07373 -0.06880 -0.97220 D42 -2.95470 -0.00078 0.00667 -0.07966 -0.07299 -3.02769 D43 -1.48882 -0.00786 -0.06591 -0.29053 -0.35644 -1.84525 Item Value Threshold Converged? Maximum Force 0.015818 0.000450 NO RMS Force 0.002575 0.000300 NO Maximum Displacement 0.629900 0.001800 NO RMS Displacement 0.125675 0.001200 NO Predicted change in Energy=-3.056410D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.339996 -1.992442 1.086473 2 6 0 2.455477 -1.040365 0.582685 3 1 0 2.597813 -0.267144 1.326289 4 1 0 3.331276 -1.082612 -0.050166 5 6 0 1.234763 -0.744080 -0.243140 6 1 0 1.116142 -1.510593 -1.006486 7 6 0 -0.020606 -0.698239 0.604411 8 1 0 0.104495 0.039582 1.388056 9 1 0 -0.135662 -1.660628 1.089396 10 6 0 -1.258613 -0.377081 -0.204137 11 1 0 -0.974554 0.062956 -1.153179 12 6 0 -2.182466 -1.539341 -0.395845 13 1 0 -2.507782 -1.926841 0.562065 14 1 0 -1.649553 -2.323480 -0.918865 15 1 0 -3.047691 -1.258274 -0.980498 16 8 0 1.396207 0.411159 -1.037421 17 8 0 1.584580 1.527586 -0.210493 18 1 0 0.733783 1.963595 -0.287624 19 8 0 -2.059302 0.634043 0.467181 20 8 0 -1.434304 1.742821 0.578875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.083323 0.000000 3 H 1.760862 1.082162 0.000000 4 H 1.761357 1.081347 1.759995 0.000000 5 C 2.132562 1.503301 2.132717 2.132420 0.000000 6 H 2.471938 2.130821 3.030405 2.450416 1.088260 7 C 2.734919 2.499701 2.750103 3.436761 1.515386 8 H 3.036040 2.709617 2.512874 3.706740 2.133643 9 H 2.497797 2.712099 3.077304 3.694911 2.119853 10 C 4.150307 3.854023 4.150459 4.646349 2.520542 11 H 4.497437 3.999456 4.361024 4.590113 2.522015 12 C 4.780714 4.766236 5.237871 5.543415 3.511867 13 H 4.876501 5.041845 5.422706 5.931455 4.006734 14 H 4.477440 4.555470 5.225835 5.206059 3.357139 15 H 5.817090 5.725022 6.178618 6.448845 4.375785 16 O 3.343496 2.419446 2.736983 2.636384 1.411214 17 O 3.826666 2.825237 2.570875 3.144803 2.298674 18 H 4.485342 3.570076 3.324984 4.010329 2.753991 19 O 5.160985 4.816660 4.820677 5.680923 3.640693 20 O 5.334340 4.782942 4.566898 5.575798 3.739559 6 7 8 9 10 6 H 0.000000 7 C 2.132394 0.000000 8 H 3.026600 1.083573 0.000000 9 H 2.445863 1.083808 1.742867 0.000000 10 C 2.751013 1.513127 2.136996 2.140499 0.000000 11 H 2.620798 2.139756 2.760936 2.950190 1.083975 12 C 3.354776 2.526184 3.302346 2.531809 1.497032 13 H 3.970698 2.774401 3.372399 2.444566 2.132896 14 H 2.884013 2.759574 3.739336 2.600836 2.110009 15 H 4.171552 3.462488 4.150994 3.595311 2.140102 16 O 1.942298 2.435926 2.773000 3.340999 2.892015 17 O 3.175463 2.862689 2.638213 3.848850 3.422213 18 H 3.568325 2.906921 2.627877 3.973300 3.074960 19 O 4.105436 2.439281 2.425575 3.058277 1.454010 20 O 4.427510 2.820987 2.433865 3.678391 2.266707 11 12 13 14 15 11 H 0.000000 12 C 2.144751 0.000000 13 H 3.041733 1.083319 0.000000 14 H 2.491105 1.082783 1.756995 0.000000 15 H 2.464419 1.081403 1.765781 1.758764 0.000000 16 O 2.398990 4.125890 4.823456 4.094992 4.747470 17 O 3.095637 4.861176 5.410854 5.078594 5.460023 18 H 2.698154 4.559252 5.134707 4.945480 5.015981 19 O 2.031842 2.341705 2.601589 3.291802 2.579447 20 O 2.456283 3.504627 3.823487 4.338705 3.747163 16 17 18 19 20 16 O 0.000000 17 O 1.402035 0.000000 18 H 1.846906 0.959119 0.000000 19 O 3.775453 3.812550 3.184143 0.000000 20 O 3.521012 3.127793 2.345242 1.277688 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 -2.327648 -1.908581 -1.214373 2 6 0 -2.453333 -0.973362 -0.682246 3 1 0 -2.563545 -0.173831 -1.403133 4 1 0 -3.351064 -1.029472 -0.082045 5 6 0 -1.260039 -0.716528 0.195251 6 1 0 -1.174167 -1.509821 0.935266 7 6 0 0.024565 -0.652851 -0.606081 8 1 0 -0.067294 0.112523 -1.367588 9 1 0 0.149087 -1.599016 -1.119799 10 6 0 1.235939 -0.370721 0.255622 11 1 0 0.922225 0.039004 1.208885 12 6 0 2.143485 -1.547092 0.438962 13 1 0 2.499148 -1.904377 -0.519907 14 1 0 1.586526 -2.343924 0.915694 15 1 0 2.989849 -1.294008 1.062700 16 8 0 -1.440260 0.412164 1.022958 17 8 0 -1.590904 1.557958 0.229127 18 1 0 -0.739982 1.983436 0.350815 19 8 0 2.067455 0.655649 -0.352070 20 8 0 1.455354 1.773153 -0.446961 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2676940 1.1687630 0.9016095 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 510.7509861819 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 510.7384676172 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.10D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-r040.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999945 -0.005108 0.009138 0.000203 Ang= -1.20 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) = -497.864769017 A.U. after 17 cycles NFock= 17 Conv=0.44D-08 -V/T= 2.0050 = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7545, 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 0.000317419 -0.003890003 0.002475199 2 6 0.002277253 -0.000672502 0.000735914 3 1 0.001368353 0.002661033 0.003441983 4 1 0.004543666 -0.000394113 -0.002112520 5 6 -0.000957913 -0.003275262 0.000487551 6 1 0.000045733 -0.002605851 -0.003669330 7 6 -0.000288539 0.000576264 0.001633119 8 1 0.001224843 0.003473329 0.002011483 9 1 -0.000520184 -0.003949528 0.003061638 10 6 -0.002067344 -0.000711114 0.000584116 11 1 0.000376525 0.002366396 -0.003714877 12 6 -0.000139083 -0.002223485 -0.002138270 13 1 -0.001868561 -0.001923164 0.003636061 14 1 0.001239045 -0.004248177 -0.002441107 15 1 -0.004208451 0.000312443 -0.002607854 16 8 -0.000114218 -0.005998319 -0.013741112 17 8 0.006888017 0.009012318 0.006873347 18 1 -0.006542436 0.002841643 0.003461721 19 8 -0.009820494 -0.012142041 0.000661889 20 8 0.008246370 0.020790132 0.001361049 ------------------------------------------------------------------- Cartesian Forces: Max 0.020790132 RMS 0.004943707 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022194625 RMS 0.004194446 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= 2.10D-03 DEPred=-3.06D-03 R=-6.88D-01 Trust test=-6.88D-01 RLast= 4.92D-01 DXMaxT set to 1.50D-01 ITU= -1 0 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.70228. Iteration 1 RMS(Cart)= 0.08114529 RMS(Int)= 0.00744964 Iteration 2 RMS(Cart)= 0.01229931 RMS(Int)= 0.00036455 Iteration 3 RMS(Cart)= 0.00039123 RMS(Int)= 0.00001105 Iteration 4 RMS(Cart)= 0.00000042 RMS(Int)= 0.00001105 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04718 0.00454 0.00946 0.00000 0.00946 2.05664 R2 2.04499 0.00445 0.00857 0.00000 0.00857 2.05356 R3 2.04345 0.00493 0.00942 0.00000 0.00942 2.05287 R4 2.84083 0.00986 0.01554 0.00000 0.01554 2.85637 R5 2.05651 0.00440 0.00832 0.00000 0.00832 2.06483 R6 2.86366 0.00770 0.01328 0.00000 0.01328 2.87695 R7 2.66681 0.00674 0.01602 0.00000 0.01602 2.68282 R8 2.04766 0.00396 0.00811 0.00000 0.00811 2.05576 R9 2.04810 0.00493 0.00949 0.00000 0.00949 2.05759 R10 2.85940 0.00970 0.01683 0.00000 0.01683 2.87622 R11 2.04842 0.00431 0.00707 0.00000 0.00707 2.05548 R12 2.82898 0.00980 0.01543 0.00000 0.01543 2.84441 R13 2.74768 0.00781 0.02206 0.00000 0.02206 2.76974 R14 2.04718 0.00446 0.00886 0.00000 0.00886 2.05604 R15 2.04616 0.00487 0.00936 0.00000 0.00936 2.05552 R16 2.04356 0.00486 0.00936 0.00000 0.00936 2.05292 R17 2.64946 0.01558 0.03827 0.00000 0.03827 2.68774 R18 1.81247 0.00682 0.01602 0.00000 0.01602 1.82849 R19 2.41448 0.02219 0.03205 0.00000 0.03205 2.44653 A1 1.89908 -0.00099 -0.00124 0.00000 -0.00124 1.89785 A2 1.90092 -0.00095 -0.00245 0.00000 -0.00246 1.89847 A3 1.91996 0.00082 0.00255 0.00000 0.00255 1.92251 A4 1.90026 -0.00099 -0.00258 0.00000 -0.00258 1.89768 A5 1.92139 0.00106 0.00409 0.00000 0.00409 1.92548 A6 1.92183 0.00099 -0.00051 0.00000 -0.00051 1.92132 A7 1.91242 -0.00169 0.00382 0.00000 0.00386 1.91629 A8 1.95132 0.00349 0.00791 0.00000 0.00795 1.95927 A9 1.95803 0.00124 0.00101 0.00000 0.00100 1.95904 A10 1.90003 0.00055 0.01101 0.00000 0.01105 1.91108 A11 1.76630 0.00128 -0.00383 0.00000 -0.00386 1.76245 A12 1.96579 -0.00514 -0.02024 0.00000 -0.02026 1.94553 A13 1.90651 -0.00140 -0.00778 0.00000 -0.00777 1.89874 A14 1.88742 0.00088 0.00937 0.00000 0.00937 1.89679 A15 1.96638 0.00021 -0.00219 0.00000 -0.00218 1.96420 A16 1.86844 0.00009 -0.00050 0.00000 -0.00051 1.86793 A17 1.91387 0.00072 -0.00361 0.00000 -0.00359 1.91028 A18 1.91849 -0.00052 0.00475 0.00000 0.00476 1.92325 A19 1.91728 0.00073 0.00379 0.00000 0.00380 1.92108 A20 1.99167 -0.00080 0.00629 0.00000 0.00630 1.99797 A21 1.92990 0.00041 -0.00329 0.00000 -0.00329 1.92661 A22 1.94418 -0.00065 0.00117 0.00000 0.00119 1.94537 A23 1.84028 -0.00142 -0.00807 0.00000 -0.00808 1.83221 A24 1.83297 0.00171 -0.00155 0.00000 -0.00156 1.83142 A25 1.92815 0.00042 0.00370 0.00000 0.00370 1.93185 A26 1.89692 0.00166 0.00320 0.00000 0.00320 1.90012 A27 1.94035 0.00094 0.00052 0.00000 0.00052 1.94088 A28 1.89217 -0.00092 -0.00146 0.00000 -0.00146 1.89071 A29 1.90790 -0.00090 -0.00333 0.00000 -0.00333 1.90457 A30 1.89743 -0.00127 -0.00277 0.00000 -0.00277 1.89466 A31 1.91268 -0.00586 -0.01777 0.00000 -0.01777 1.89491 A32 1.76744 0.00387 -0.01604 0.00000 -0.01604 1.75140 A33 1.95461 0.00582 0.00154 0.00000 0.00154 1.95615 D1 -1.07774 -0.00018 -0.00649 0.00000 -0.00649 -1.08424 D2 1.03036 0.00165 0.01549 0.00000 0.01549 1.04584 D3 -3.02505 -0.00143 -0.00462 0.00000 -0.00462 -3.02967 D4 3.11278 -0.00014 -0.00917 0.00000 -0.00917 3.10360 D5 -1.06231 0.00169 0.01281 0.00000 0.01281 -1.04950 D6 1.16547 -0.00139 -0.00730 0.00000 -0.00730 1.15817 D7 1.01747 -0.00021 -0.00825 0.00000 -0.00825 1.00923 D8 3.12558 0.00162 0.01374 0.00000 0.01373 3.13931 D9 -0.92983 -0.00146 -0.00637 0.00000 -0.00637 -0.93620 D10 0.99247 0.00050 -0.00053 0.00000 -0.00051 0.99196 D11 -1.03524 0.00066 -0.00085 0.00000 -0.00084 -1.03607 D12 3.12399 0.00057 -0.01200 0.00000 -0.01199 3.11200 D13 3.10776 0.00100 0.01726 0.00000 0.01724 3.12500 D14 1.08006 0.00116 0.01694 0.00000 0.01691 1.09697 D15 -1.04390 0.00106 0.00579 0.00000 0.00576 -1.03814 D16 -1.23115 0.00014 0.00815 0.00000 0.00816 -1.22298 D17 3.02434 0.00030 0.00783 0.00000 0.00783 3.03217 D18 0.90038 0.00020 -0.00332 0.00000 -0.00332 0.89706 D19 -1.09089 -0.00039 -0.02170 0.00000 -0.02168 -1.11256 D20 -3.12800 0.00033 -0.02442 0.00000 -0.02445 3.13074 D21 1.12917 0.00115 -0.02667 0.00000 -0.02666 1.10250 D22 -0.31456 0.00088 0.06821 0.00000 0.06821 -0.24634 D23 1.88298 -0.00002 0.07787 0.00000 0.07786 1.96085 D24 -2.33859 0.00193 0.07771 0.00000 0.07771 -2.26088 D25 1.81280 -0.00025 0.05431 0.00000 0.05431 1.86711 D26 -2.27284 -0.00115 0.06397 0.00000 0.06396 -2.20888 D27 -0.21123 0.00080 0.06381 0.00000 0.06381 -0.14742 D28 -2.42081 -0.00002 0.05435 0.00000 0.05435 -2.36646 D29 -0.22327 -0.00092 0.06401 0.00000 0.06400 -0.15927 D30 1.83834 0.00103 0.06385 0.00000 0.06385 1.90219 D31 1.02258 0.00062 -0.00368 0.00000 -0.00368 1.01890 D32 -1.05139 0.00047 -0.00608 0.00000 -0.00608 -1.05747 D33 -3.13914 0.00040 -0.00502 0.00000 -0.00502 3.13903 D34 -3.07725 0.00043 0.00753 0.00000 0.00753 -3.06972 D35 1.13196 0.00028 0.00514 0.00000 0.00514 1.13710 D36 -0.95579 0.00021 0.00619 0.00000 0.00619 -0.94960 D37 -1.09364 -0.00060 -0.00220 0.00000 -0.00221 -1.09585 D38 3.11557 -0.00075 -0.00460 0.00000 -0.00460 3.11097 D39 1.02782 -0.00082 -0.00354 0.00000 -0.00354 1.02428 D40 1.09925 0.00141 0.04650 0.00000 0.04649 1.14574 D41 -0.97220 0.00115 0.04831 0.00000 0.04832 -0.92388 D42 -3.02769 0.00175 0.05126 0.00000 0.05126 -2.97643 D43 -1.84525 0.00611 0.25032 0.00000 0.25032 -1.59493 Item Value Threshold Converged? Maximum Force 0.022195 0.000450 NO RMS Force 0.004194 0.000300 NO Maximum Displacement 0.443898 0.001800 NO RMS Displacement 0.088571 0.001200 NO Predicted change in Energy=-1.394163D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.399445 -1.995093 1.062587 2 6 0 2.491999 -1.027412 0.573211 3 1 0 2.620020 -0.262216 1.334132 4 1 0 3.373720 -1.039388 -0.061245 5 6 0 1.260198 -0.742937 -0.255313 6 1 0 1.161200 -1.495254 -1.041522 7 6 0 -0.007957 -0.717975 0.586652 8 1 0 0.109528 0.022146 1.375236 9 1 0 -0.123195 -1.685675 1.072278 10 6 0 -1.247145 -0.391319 -0.234500 11 1 0 -0.957850 0.002149 -1.206414 12 6 0 -2.223599 -1.528847 -0.369328 13 1 0 -2.559727 -1.864892 0.609372 14 1 0 -1.728295 -2.360720 -0.865137 15 1 0 -3.086641 -1.237756 -0.961440 16 8 0 1.393991 0.440211 -1.028474 17 8 0 1.521918 1.546980 -0.144392 18 1 0 0.593704 1.804393 -0.052723 19 8 0 -2.009787 0.687953 0.399355 20 8 0 -1.357531 1.806273 0.405242 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088329 0.000000 3 H 1.767838 1.086699 0.000000 4 H 1.767931 1.086329 1.766109 0.000000 5 C 2.145376 1.511526 2.146286 2.143017 0.000000 6 H 2.492060 2.144124 3.048323 2.462519 1.092661 7 C 2.766429 2.519069 2.769965 3.458152 1.522414 8 H 3.067690 2.724148 2.526879 3.720925 2.137307 9 H 2.541564 2.742557 3.101617 3.732423 2.136593 10 C 4.189528 3.877913 4.175194 4.669305 2.531964 11 H 4.517606 4.016033 4.396068 4.599860 2.525764 12 C 4.862130 4.834944 5.288362 5.627119 3.573163 13 H 4.981540 5.120802 5.470249 6.028016 4.074100 14 H 4.570344 4.653756 5.305502 5.331297 3.452565 15 H 5.896387 5.789699 6.227945 6.525792 4.431531 16 O 3.363655 2.434119 2.752900 2.654067 1.419690 17 O 3.843583 2.843151 2.581676 3.182041 2.307492 18 H 4.352092 3.466184 3.209392 3.976890 2.640861 19 O 5.203839 4.820662 4.817857 5.672567 3.628890 20 O 5.384919 4.782976 4.578471 5.540770 3.713126 6 7 8 9 10 6 H 0.000000 7 C 2.149893 0.000000 8 H 3.041255 1.087863 0.000000 9 H 2.480742 1.088832 1.750027 0.000000 10 C 2.769492 1.522033 2.145406 2.155526 0.000000 11 H 2.599957 2.153128 2.793673 2.955982 1.087715 12 C 3.451063 2.545679 3.300388 2.552356 1.505195 13 H 4.087466 2.797761 3.357437 2.486581 2.146255 14 H 3.021477 2.786731 3.751655 2.604921 2.123147 15 H 4.256391 3.484976 4.154865 3.621968 2.151428 16 O 1.949459 2.432177 2.757253 3.351776 2.880527 17 O 3.192202 2.829305 2.574730 3.825799 3.381247 18 H 3.491053 2.670794 2.334502 3.736328 2.871049 19 O 4.110679 2.453373 2.426343 3.105827 1.465682 20 O 4.397410 2.868115 2.505246 3.763272 2.291476 11 12 13 14 15 11 H 0.000000 12 C 2.155639 0.000000 13 H 3.057601 1.088008 0.000000 14 H 2.508626 1.087734 1.763888 0.000000 15 H 2.475707 1.086357 1.771550 1.765057 0.000000 16 O 2.398900 4.171166 4.860857 4.197686 4.784990 17 O 3.108641 4.851825 5.372975 5.133565 5.446204 18 H 2.643182 4.375835 4.883253 4.837341 4.860595 19 O 2.038478 2.356012 2.619840 3.312490 2.592245 20 O 2.451946 3.531721 3.868384 4.372089 3.758158 16 17 18 19 20 16 O 0.000000 17 O 1.422288 0.000000 18 H 1.858371 0.967598 0.000000 19 O 3.699429 3.675123 2.868620 0.000000 20 O 3.390065 2.942883 2.004259 1.294647 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 -2.413368 -1.941439 -1.114434 2 6 0 -2.499775 -0.979373 -0.613012 3 1 0 -2.609970 -0.202504 -1.364841 4 1 0 -3.388682 -0.989127 0.011375 5 6 0 -1.274067 -0.721120 0.232954 6 1 0 -1.193022 -1.485099 1.009918 7 6 0 0.003720 -0.700305 -0.594435 8 1 0 -0.095930 0.051737 -1.374145 9 1 0 0.112766 -1.662717 -1.091855 10 6 0 1.237406 -0.399868 0.244815 11 1 0 0.941919 -0.016013 1.218708 12 6 0 2.198499 -1.550935 0.375025 13 1 0 2.541580 -1.877858 -0.604351 14 1 0 1.687644 -2.383300 0.853943 15 1 0 3.058246 -1.278388 0.980603 16 8 0 -1.402315 0.453063 1.020586 17 8 0 -1.506910 1.573105 0.150259 18 1 0 -0.574687 1.820385 0.072428 19 8 0 2.020102 0.678450 -0.365790 20 8 0 1.381475 1.804621 -0.363734 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2589000 1.1915139 0.9015842 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 510.3882029324 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 510.3756702065 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 Lowest energy guess from the checkpoint file: "24-hp-rs-r040.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.001688 0.002496 0.000135 Ang= -0.35 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999972 0.003432 -0.006659 -0.000062 Ang= 0.86 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.867578006 A.U. after 14 cycles NFock= 14 Conv=0.60D-08 -V/T= 2.0055 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000249632 -0.001154190 0.000755027 2 6 0.001033472 -0.000815007 0.000342159 3 1 0.000437793 0.000652648 0.000948096 4 1 0.001443903 -0.000136494 -0.000453833 5 6 0.000621341 -0.000668625 -0.002183831 6 1 -0.000184943 -0.001390998 -0.000605269 7 6 -0.000517564 -0.000984426 0.000819832 8 1 0.000484946 0.000500374 0.000951217 9 1 -0.000280796 -0.000819181 0.001073178 10 6 -0.003250653 0.000048185 0.001643408 11 1 0.000056757 0.000749648 -0.001158678 12 6 0.000029780 -0.001311902 -0.001208282 13 1 -0.000558712 -0.000544899 0.001077895 14 1 0.000156275 -0.001356985 -0.000635609 15 1 -0.001294097 -0.000074119 -0.000783421 16 8 0.001855856 0.000184801 -0.000505007 17 8 0.000983098 0.000525643 -0.001624835 18 1 -0.002132564 0.003870716 0.001741495 19 8 0.000539213 -0.000766150 -0.000842375 20 8 0.000327261 0.003490961 0.000648834 ------------------------------------------------------------------- Cartesian Forces: Max 0.003870716 RMS 0.001224434 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006963095 RMS 0.001624584 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 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00248 0.00275 0.00414 0.00501 0.00580 Eigenvalues --- 0.01155 0.02005 0.03565 0.03804 0.04483 Eigenvalues --- 0.04591 0.04829 0.05400 0.05611 0.05692 Eigenvalues --- 0.05715 0.05881 0.07652 0.07823 0.08246 Eigenvalues --- 0.12195 0.15152 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16003 0.16087 0.16866 0.18797 Eigenvalues --- 0.19302 0.20928 0.22161 0.25012 0.28267 Eigenvalues --- 0.28800 0.29986 0.30919 0.31550 0.33708 Eigenvalues --- 0.34028 0.34073 0.34141 0.34187 0.34257 Eigenvalues --- 0.34284 0.34318 0.34345 0.34808 0.35214 Eigenvalues --- 0.37179 0.43392 0.51229 0.58362 RFO step: Lambda=-8.20217450D-04 EMin= 2.47759900D-03 Quartic linear search produced a step of -0.00216. Iteration 1 RMS(Cart)= 0.04515647 RMS(Int)= 0.00057186 Iteration 2 RMS(Cart)= 0.00079432 RMS(Int)= 0.00000906 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000906 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05664 0.00134 0.00001 0.00281 0.00282 2.05946 R2 2.05356 0.00118 0.00001 0.00253 0.00253 2.05610 R3 2.05287 0.00144 0.00001 0.00307 0.00308 2.05594 R4 2.85637 0.00373 0.00001 0.00952 0.00953 2.86590 R5 2.06483 0.00141 0.00001 0.00306 0.00307 2.06790 R6 2.87695 0.00445 0.00001 0.01073 0.01074 2.88769 R7 2.68282 0.00410 0.00001 0.00632 0.00634 2.68916 R8 2.05576 0.00108 0.00001 0.00228 0.00228 2.05805 R9 2.05759 0.00124 0.00001 0.00271 0.00272 2.06032 R10 2.87622 0.00398 0.00002 0.01025 0.01027 2.88649 R11 2.05548 0.00132 0.00001 0.00292 0.00293 2.05841 R12 2.84441 0.00371 0.00001 0.00926 0.00927 2.85368 R13 2.76974 0.00147 0.00002 0.00251 0.00253 2.77227 R14 2.05604 0.00131 0.00001 0.00278 0.00278 2.05882 R15 2.05552 0.00140 0.00001 0.00300 0.00301 2.05853 R16 2.05292 0.00143 0.00001 0.00305 0.00306 2.05598 R17 2.68774 0.00339 0.00004 0.00562 0.00565 2.69339 R18 1.82849 0.00324 0.00001 0.00382 0.00383 1.83233 R19 2.44653 0.00318 0.00003 0.00342 0.00345 2.44998 A1 1.89785 -0.00039 0.00000 -0.00217 -0.00217 1.89568 A2 1.89847 -0.00047 0.00000 -0.00215 -0.00216 1.89631 A3 1.92251 0.00038 0.00000 0.00163 0.00163 1.92415 A4 1.89768 -0.00043 0.00000 -0.00187 -0.00187 1.89581 A5 1.92548 0.00033 0.00000 0.00150 0.00150 1.92698 A6 1.92132 0.00054 0.00000 0.00290 0.00290 1.92421 A7 1.91629 -0.00017 0.00000 -0.00537 -0.00537 1.91092 A8 1.95927 0.00020 0.00001 0.00229 0.00228 1.96155 A9 1.95904 -0.00060 0.00000 0.00147 0.00146 1.96049 A10 1.91108 -0.00063 0.00001 -0.00548 -0.00547 1.90561 A11 1.76245 0.00010 0.00000 0.00258 0.00259 1.76504 A12 1.94553 0.00106 -0.00002 0.00398 0.00395 1.94948 A13 1.89874 -0.00063 -0.00001 -0.00276 -0.00278 1.89596 A14 1.89679 -0.00020 0.00001 0.00052 0.00053 1.89732 A15 1.96420 0.00133 0.00000 0.00433 0.00433 1.96853 A16 1.86793 -0.00002 0.00000 -0.00296 -0.00296 1.86497 A17 1.91028 0.00013 0.00000 0.00320 0.00320 1.91348 A18 1.92325 -0.00069 0.00000 -0.00272 -0.00272 1.92053 A19 1.92108 0.00022 0.00000 -0.00263 -0.00263 1.91845 A20 1.99797 -0.00031 0.00001 0.00084 0.00080 1.99877 A21 1.92661 -0.00007 0.00000 0.00390 0.00385 1.93047 A22 1.94537 -0.00034 0.00000 -0.00539 -0.00538 1.93999 A23 1.83221 -0.00052 -0.00001 -0.00620 -0.00618 1.82602 A24 1.83142 0.00102 0.00000 0.00958 0.00956 1.84097 A25 1.93185 0.00009 0.00000 0.00009 0.00009 1.93194 A26 1.90012 0.00066 0.00000 0.00344 0.00344 1.90356 A27 1.94088 0.00051 0.00000 0.00251 0.00251 1.94338 A28 1.89071 -0.00038 0.00000 -0.00181 -0.00181 1.88890 A29 1.90457 -0.00036 0.00000 -0.00192 -0.00192 1.90265 A30 1.89466 -0.00057 0.00000 -0.00247 -0.00248 1.89218 A31 1.89491 0.00696 -0.00002 0.01644 0.01642 1.91133 A32 1.75140 0.00617 -0.00001 0.02839 0.02838 1.77978 A33 1.95615 0.00392 0.00000 0.01164 0.01164 1.96779 D1 -1.08424 0.00015 -0.00001 0.00346 0.00345 -1.08079 D2 1.04584 -0.00064 0.00001 -0.00579 -0.00577 1.04007 D3 -3.02967 0.00046 0.00000 0.00264 0.00264 -3.02703 D4 3.10360 0.00018 -0.00001 0.00415 0.00414 3.10774 D5 -1.04950 -0.00061 0.00001 -0.00509 -0.00508 -1.05458 D6 1.15817 0.00049 -0.00001 0.00334 0.00333 1.16150 D7 1.00923 0.00015 -0.00001 0.00366 0.00365 1.01288 D8 3.13931 -0.00064 0.00001 -0.00558 -0.00556 3.13375 D9 -0.93620 0.00047 -0.00001 0.00285 0.00285 -0.93336 D10 0.99196 0.00007 0.00000 0.04867 0.04867 1.04063 D11 -1.03607 0.00054 0.00000 0.05341 0.05341 -0.98267 D12 3.11200 0.00067 -0.00001 0.05363 0.05361 -3.11757 D13 3.12500 -0.00046 0.00002 0.03950 0.03952 -3.11866 D14 1.09697 0.00001 0.00002 0.04424 0.04426 1.14123 D15 -1.03814 0.00013 0.00001 0.04446 0.04446 -0.99368 D16 -1.22298 -0.00014 0.00001 0.04165 0.04166 -1.18133 D17 3.03217 0.00034 0.00001 0.04639 0.04639 3.07856 D18 0.89706 0.00046 0.00000 0.04661 0.04660 0.94366 D19 -1.11256 0.00005 -0.00002 0.01492 0.01489 -1.09767 D20 3.13074 0.00046 -0.00002 0.01909 0.01907 -3.13338 D21 1.10250 0.00069 -0.00002 0.02238 0.02235 1.12486 D22 -0.24634 -0.00010 0.00006 -0.00526 -0.00520 -0.25155 D23 1.96085 -0.00062 0.00007 -0.01409 -0.01403 1.94682 D24 -2.26088 0.00044 0.00007 0.00155 0.00162 -2.25926 D25 1.86711 0.00008 0.00005 -0.00366 -0.00361 1.86351 D26 -2.20888 -0.00045 0.00006 -0.01249 -0.01243 -2.22131 D27 -0.14742 0.00062 0.00006 0.00315 0.00321 -0.14421 D28 -2.36646 -0.00027 0.00005 -0.00696 -0.00691 -2.37337 D29 -0.15927 -0.00080 0.00006 -0.01579 -0.01573 -0.17500 D30 1.90219 0.00026 0.00006 -0.00015 -0.00009 1.90210 D31 1.01890 0.00025 0.00000 0.00873 0.00874 1.02764 D32 -1.05747 0.00025 -0.00001 0.00876 0.00876 -1.04870 D33 3.13903 0.00021 0.00000 0.00807 0.00807 -3.13609 D34 -3.06972 0.00002 0.00001 0.00127 0.00129 -3.06844 D35 1.13710 0.00002 0.00000 0.00130 0.00131 1.13841 D36 -0.94960 -0.00003 0.00001 0.00061 0.00062 -0.94898 D37 -1.09585 -0.00019 0.00000 -0.00325 -0.00326 -1.09911 D38 3.11097 -0.00019 0.00000 -0.00322 -0.00324 3.10773 D39 1.02428 -0.00023 0.00000 -0.00391 -0.00393 1.02035 D40 1.14574 -0.00001 0.00004 0.02268 0.02270 1.16844 D41 -0.92388 0.00006 0.00004 0.02735 0.02739 -0.89650 D42 -2.97643 0.00023 0.00005 0.03191 0.03199 -2.94444 D43 -1.59493 -0.00147 0.00023 0.00293 0.00316 -1.59177 Item Value Threshold Converged? Maximum Force 0.006963 0.000450 NO RMS Force 0.001625 0.000300 NO Maximum Displacement 0.163332 0.001800 NO RMS Displacement 0.045280 0.001200 NO Predicted change in Energy=-4.209869D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.380168 -2.029500 1.032058 2 6 0 2.490160 -1.052493 0.561883 3 1 0 2.638436 -0.307094 1.340487 4 1 0 3.372231 -1.070069 -0.074747 5 6 0 1.257601 -0.722875 -0.257956 6 1 0 1.142343 -1.461615 -1.056981 7 6 0 -0.014382 -0.696130 0.588465 8 1 0 0.100810 0.057825 1.365871 9 1 0 -0.118992 -1.656975 1.092974 10 6 0 -1.266332 -0.397929 -0.234244 11 1 0 -0.984006 -0.013476 -1.213523 12 6 0 -2.224774 -1.558107 -0.359883 13 1 0 -2.559485 -1.889073 0.622664 14 1 0 -1.714902 -2.390028 -0.844208 15 1 0 -3.092995 -1.291494 -0.958882 16 8 0 1.413582 0.474362 -1.011181 17 8 0 1.591925 1.575277 -0.123713 18 1 0 0.680136 1.878271 0.006713 19 8 0 -2.041601 0.685702 0.379636 20 8 0 -1.425927 1.826044 0.342145 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089819 0.000000 3 H 1.768761 1.088040 0.000000 4 H 1.769100 1.087959 1.767335 0.000000 5 C 2.152106 1.516570 2.152812 2.150760 0.000000 6 H 2.493750 2.145859 3.052714 2.467892 1.094286 7 C 2.776423 2.529908 2.784660 3.471143 1.528099 8 H 3.108670 2.754669 2.563856 3.748296 2.141138 9 H 2.527506 2.730409 3.080073 3.727823 2.143027 10 C 4.190765 3.895319 4.211323 4.689721 2.544875 11 H 4.519365 4.037506 4.441989 4.624933 2.537944 12 C 4.833756 4.830725 5.301613 5.625473 3.582588 13 H 4.958578 5.118836 5.480540 6.028466 4.087256 14 H 4.518844 4.631267 5.297458 5.311618 3.458159 15 H 5.870606 5.791500 6.253435 6.529156 4.443233 16 O 3.373194 2.442301 2.764287 2.664298 1.423044 17 O 3.866723 2.860427 2.604301 3.189004 2.326218 18 H 4.383163 3.489095 3.223308 3.993335 2.677587 19 O 5.229725 4.857098 4.879716 5.709534 3.643535 20 O 5.461462 4.865183 4.697448 5.619929 3.749458 6 7 8 9 10 6 H 0.000000 7 C 2.152086 0.000000 8 H 3.043633 1.089072 0.000000 9 H 2.500287 1.090273 1.750236 0.000000 10 C 2.758630 1.527466 2.153406 2.159420 0.000000 11 H 2.577397 2.157163 2.799140 2.961295 1.089266 12 C 3.439874 2.555034 3.316294 2.560251 1.510102 13 H 4.087476 2.811020 3.379341 2.496211 2.151755 14 H 3.011822 2.795283 3.764737 2.614760 2.131133 15 H 4.239888 3.496655 4.174390 3.631582 2.158763 16 O 1.955422 2.442950 2.747226 3.364350 2.923433 17 O 3.208711 2.871708 2.597102 3.854220 3.474966 18 H 3.535522 2.729163 2.344557 3.783719 3.004644 19 O 4.100285 2.462252 2.440659 3.113425 1.467020 20 O 4.400258 2.900775 2.550596 3.795161 2.302988 11 12 13 14 15 11 H 0.000000 12 C 2.157335 0.000000 13 H 3.061304 1.089481 0.000000 14 H 2.513683 1.089327 1.765217 0.000000 15 H 2.479114 1.087976 1.772857 1.766089 0.000000 16 O 2.455068 4.218146 4.903116 4.245000 4.840478 17 O 3.216713 4.943790 5.458297 5.213238 5.555570 18 H 2.799473 4.514597 5.006738 4.967761 5.021584 19 O 2.036053 2.369625 2.637563 3.326356 2.608901 20 O 2.449333 3.547320 3.894322 4.389329 3.767072 16 17 18 19 20 16 O 0.000000 17 O 1.425279 0.000000 18 H 1.882821 0.969626 0.000000 19 O 3.730594 3.774548 2.994853 0.000000 20 O 3.423646 3.063876 2.133247 1.296472 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 -2.384235 -2.014780 -1.059875 2 6 0 -2.494613 -1.038644 -0.587986 3 1 0 -2.633820 -0.290642 -1.365768 4 1 0 -3.381950 -1.054757 0.041322 5 6 0 -1.267676 -0.715633 0.242843 6 1 0 -1.161629 -1.456911 1.040793 7 6 0 0.011318 -0.691189 -0.593018 8 1 0 -0.094787 0.065246 -1.369307 9 1 0 0.116652 -1.651053 -1.099240 10 6 0 1.257508 -0.399673 0.240757 11 1 0 0.968504 -0.016825 1.218715 12 6 0 2.210745 -1.563610 0.371139 13 1 0 2.552350 -1.893151 -0.609513 14 1 0 1.693944 -2.394988 0.849011 15 1 0 3.074952 -1.301710 0.977972 16 8 0 -1.425585 0.480140 0.997988 17 8 0 -1.592695 1.584051 0.112057 18 1 0 -0.678791 1.884123 -0.010051 19 8 0 2.041658 0.682807 -0.363804 20 8 0 1.429762 1.825244 -0.328299 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2297871 1.1691840 0.8788746 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 506.7914747072 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 = 506.7789970662 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.49D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-r040.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 0.003792 0.001581 -0.003031 Ang= 0.59 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.867633918 A.U. after 17 cycles NFock= 17 Conv=0.35D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000016590 -0.000282080 0.000109144 2 6 -0.000072607 -0.000003830 0.000134712 3 1 0.000175977 0.000195257 0.000332996 4 1 0.000259053 0.000086050 -0.000183780 5 6 0.000143815 -0.000274210 0.000215458 6 1 0.000062624 0.000191879 -0.000434126 7 6 -0.000130796 -0.000200436 -0.000419043 8 1 0.000036541 0.000397353 0.000404905 9 1 0.000016100 -0.000092855 0.000505006 10 6 0.000056620 0.001307372 -0.000128044 11 1 0.000324377 0.000276520 -0.000384008 12 6 0.000201271 0.000216914 0.000184229 13 1 -0.000239482 -0.000209832 0.000328003 14 1 0.000248245 -0.000161620 -0.000112202 15 1 -0.000254509 0.000092210 -0.000160228 16 8 -0.000822999 0.001355864 0.000689569 17 8 -0.000269058 -0.001468521 0.000408539 18 1 -0.000876962 -0.000188877 -0.001789940 19 8 -0.000878525 -0.001275859 -0.000177609 20 8 0.002036903 0.000038699 0.000476419 ------------------------------------------------------------------- Cartesian Forces: Max 0.002036903 RMS 0.000582908 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003267688 RMS 0.000942282 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 4 5 DE= -5.59D-05 DEPred=-4.21D-04 R= 1.33D-01 Trust test= 1.33D-01 RLast= 1.62D-01 DXMaxT set to 1.50D-01 ITU= 0 0 -1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00262 0.00338 0.00414 0.00500 0.00620 Eigenvalues --- 0.01498 0.02539 0.03301 0.04013 0.04439 Eigenvalues --- 0.04662 0.04906 0.05016 0.05595 0.05675 Eigenvalues --- 0.05692 0.05857 0.07617 0.07856 0.08291 Eigenvalues --- 0.12324 0.13510 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16006 0.16032 0.17415 0.19129 Eigenvalues --- 0.20119 0.20805 0.22236 0.26664 0.28289 Eigenvalues --- 0.28859 0.29598 0.30210 0.32182 0.33700 Eigenvalues --- 0.34042 0.34074 0.34142 0.34188 0.34256 Eigenvalues --- 0.34284 0.34318 0.34347 0.34741 0.35641 Eigenvalues --- 0.38977 0.43093 0.50926 0.61644 RFO step: Lambda=-6.26642382D-04 EMin= 2.62392765D-03 Quartic linear search produced a step of -0.47438. Iteration 1 RMS(Cart)= 0.06615504 RMS(Int)= 0.00120407 Iteration 2 RMS(Cart)= 0.00198594 RMS(Int)= 0.00001140 Iteration 3 RMS(Cart)= 0.00000139 RMS(Int)= 0.00001138 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001138 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05946 0.00030 -0.00134 0.00230 0.00097 2.06043 R2 2.05610 0.00040 -0.00120 0.00229 0.00109 2.05719 R3 2.05594 0.00032 -0.00146 0.00277 0.00131 2.05726 R4 2.86590 0.00049 -0.00452 0.01107 0.00655 2.87246 R5 2.06790 0.00018 -0.00146 0.00285 0.00139 2.06929 R6 2.88769 -0.00088 -0.00510 0.00952 0.00443 2.89212 R7 2.68916 -0.00010 -0.00301 0.00389 0.00089 2.69005 R8 2.05805 0.00057 -0.00108 0.00218 0.00110 2.05914 R9 2.06032 0.00031 -0.00129 0.00233 0.00104 2.06136 R10 2.88649 -0.00118 -0.00487 0.00912 0.00425 2.89074 R11 2.05841 0.00053 -0.00139 0.00338 0.00199 2.06041 R12 2.85368 0.00006 -0.00440 0.01018 0.00578 2.85946 R13 2.77227 -0.00140 -0.00120 -0.00331 -0.00451 2.76775 R14 2.05882 0.00043 -0.00132 0.00257 0.00125 2.06007 R15 2.05853 0.00029 -0.00143 0.00265 0.00123 2.05976 R16 2.05598 0.00031 -0.00145 0.00274 0.00129 2.05727 R17 2.69339 -0.00228 -0.00268 -0.00321 -0.00589 2.68750 R18 1.83233 0.00052 -0.00182 0.00193 0.00011 1.83244 R19 2.44998 0.00099 -0.00164 -0.00116 -0.00280 2.44718 A1 1.89568 -0.00008 0.00103 -0.00305 -0.00202 1.89365 A2 1.89631 0.00003 0.00102 -0.00253 -0.00151 1.89480 A3 1.92415 -0.00002 -0.00077 0.00171 0.00093 1.92508 A4 1.89581 -0.00009 0.00089 -0.00236 -0.00147 1.89434 A5 1.92698 0.00023 -0.00071 0.00180 0.00109 1.92808 A6 1.92421 -0.00007 -0.00137 0.00420 0.00282 1.92704 A7 1.91092 -0.00020 0.00255 -0.00466 -0.00211 1.90881 A8 1.96155 -0.00048 -0.00108 0.00189 0.00083 1.96237 A9 1.96049 0.00174 -0.00069 0.00526 0.00458 1.96508 A10 1.90561 0.00109 0.00260 -0.00178 0.00082 1.90643 A11 1.76504 -0.00059 -0.00123 0.00339 0.00216 1.76720 A12 1.94948 -0.00152 -0.00187 -0.00434 -0.00621 1.94328 A13 1.89596 0.00038 0.00132 -0.00916 -0.00785 1.88811 A14 1.89732 0.00054 -0.00025 0.00766 0.00739 1.90472 A15 1.96853 -0.00142 -0.00205 0.00084 -0.00125 1.96728 A16 1.86497 -0.00032 0.00141 -0.00281 -0.00137 1.86359 A17 1.91348 -0.00046 -0.00152 -0.00217 -0.00372 1.90976 A18 1.92053 0.00134 0.00129 0.00532 0.00659 1.92712 A19 1.91845 -0.00035 0.00125 -0.00640 -0.00516 1.91328 A20 1.99877 0.00135 -0.00038 0.00299 0.00260 2.00137 A21 1.93047 -0.00223 -0.00183 -0.00019 -0.00207 1.92839 A22 1.93999 -0.00028 0.00255 -0.00576 -0.00319 1.93680 A23 1.82602 0.00042 0.00293 -0.00923 -0.00631 1.81971 A24 1.84097 0.00101 -0.00453 0.01845 0.01391 1.85489 A25 1.93194 0.00024 -0.00004 -0.00017 -0.00022 1.93173 A26 1.90356 -0.00021 -0.00163 0.00381 0.00218 1.90574 A27 1.94338 -0.00003 -0.00119 0.00348 0.00229 1.94567 A28 1.88890 0.00000 0.00086 -0.00228 -0.00142 1.88748 A29 1.90265 -0.00009 0.00091 -0.00216 -0.00125 1.90140 A30 1.89218 0.00009 0.00117 -0.00289 -0.00172 1.89047 A31 1.91133 0.00044 -0.00779 0.02035 0.01256 1.92388 A32 1.77978 -0.00277 -0.01346 0.03518 0.02172 1.80149 A33 1.96779 -0.00327 -0.00552 0.00995 0.00443 1.97222 D1 -1.08079 -0.00022 -0.00164 0.00473 0.00309 -1.07770 D2 1.04007 0.00070 0.00274 0.00047 0.00321 1.04328 D3 -3.02703 -0.00034 -0.00125 0.00048 -0.00077 -3.02780 D4 3.10774 -0.00026 -0.00196 0.00627 0.00431 3.11205 D5 -1.05458 0.00066 0.00241 0.00201 0.00442 -1.05016 D6 1.16150 -0.00037 -0.00158 0.00202 0.00044 1.16195 D7 1.01288 -0.00024 -0.00173 0.00536 0.00362 1.01651 D8 3.13375 0.00068 0.00264 0.00110 0.00374 3.13748 D9 -0.93336 -0.00036 -0.00135 0.00111 -0.00024 -0.93360 D10 1.04063 0.00000 -0.02309 -0.04007 -0.06318 0.97745 D11 -0.98267 -0.00011 -0.02534 -0.03593 -0.06125 -1.04392 D12 -3.11757 -0.00125 -0.02543 -0.04871 -0.07414 3.09147 D13 -3.11866 0.00018 -0.01875 -0.04597 -0.06474 3.09979 D14 1.14123 0.00007 -0.02099 -0.04183 -0.06281 1.07841 D15 -0.99368 -0.00107 -0.02109 -0.05461 -0.07570 -1.06938 D16 -1.18133 -0.00071 -0.01976 -0.04518 -0.06495 -1.24628 D17 3.07856 -0.00082 -0.02201 -0.04104 -0.06303 3.01553 D18 0.94366 -0.00196 -0.02210 -0.05382 -0.07592 0.86774 D19 -1.09767 -0.00162 -0.00707 -0.03988 -0.04694 -1.14461 D20 -3.13338 -0.00180 -0.00905 -0.03861 -0.04766 3.10214 D21 1.12486 -0.00211 -0.01060 -0.03659 -0.04720 1.07766 D22 -0.25155 0.00007 0.00247 0.01667 0.01915 -0.23240 D23 1.94682 0.00045 0.00665 0.00595 0.01261 1.95944 D24 -2.25926 0.00105 -0.00077 0.03172 0.03095 -2.22832 D25 1.86351 -0.00073 0.00171 0.00402 0.00574 1.86924 D26 -2.22131 -0.00035 0.00590 -0.00670 -0.00080 -2.22210 D27 -0.14421 0.00025 -0.00152 0.01907 0.01753 -0.12667 D28 -2.37337 -0.00061 0.00328 0.00244 0.00572 -2.36765 D29 -0.17500 -0.00023 0.00746 -0.00828 -0.00081 -0.17581 D30 1.90210 0.00037 0.00004 0.01749 0.01752 1.91962 D31 1.02764 -0.00055 -0.00414 0.01169 0.00756 1.03520 D32 -1.04870 -0.00055 -0.00416 0.01222 0.00808 -1.04062 D33 -3.13609 -0.00051 -0.00383 0.01119 0.00738 -3.12871 D34 -3.06844 -0.00017 -0.00061 0.00058 -0.00003 -3.06846 D35 1.13841 -0.00018 -0.00062 0.00112 0.00049 1.13890 D36 -0.94898 -0.00014 -0.00029 0.00008 -0.00021 -0.94919 D37 -1.09911 0.00072 0.00155 -0.00297 -0.00144 -1.10055 D38 3.10773 0.00071 0.00154 -0.00244 -0.00092 3.10681 D39 1.02035 0.00076 0.00186 -0.00347 -0.00162 1.01872 D40 1.16844 -0.00171 -0.01077 -0.03178 -0.04254 1.12591 D41 -0.89650 -0.00043 -0.01299 -0.01890 -0.03190 -0.92840 D42 -2.94444 -0.00074 -0.01517 -0.01635 -0.03152 -2.97596 D43 -1.59177 -0.00215 -0.00150 -0.02764 -0.02914 -1.62091 Item Value Threshold Converged? Maximum Force 0.003268 0.000450 NO RMS Force 0.000942 0.000300 NO Maximum Displacement 0.254326 0.001800 NO RMS Displacement 0.066505 0.001200 NO Predicted change in Energy=-4.167766D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.429430 -2.000873 1.072953 2 6 0 2.512108 -1.031050 0.581597 3 1 0 2.638288 -0.266240 1.345946 4 1 0 3.397977 -1.037486 -0.051146 5 6 0 1.269618 -0.752935 -0.248695 6 1 0 1.176817 -1.514758 -1.029775 7 6 0 -0.006427 -0.739160 0.596154 8 1 0 0.121080 -0.006608 1.392678 9 1 0 -0.126721 -1.710401 1.077940 10 6 0 -1.251989 -0.390776 -0.220685 11 1 0 -0.954002 0.007575 -1.190899 12 6 0 -2.239673 -1.525799 -0.381475 13 1 0 -2.590571 -1.871456 0.591048 14 1 0 -1.748079 -2.360435 -0.881240 15 1 0 -3.097717 -1.225693 -0.980538 16 8 0 1.387202 0.431921 -1.028873 17 8 0 1.468808 1.571929 -0.182546 18 1 0 0.545552 1.858632 -0.107131 19 8 0 -1.987832 0.707520 0.409732 20 8 0 -1.319871 1.816712 0.432534 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090331 0.000000 3 H 1.768360 1.088617 0.000000 4 H 1.769122 1.088654 1.767432 0.000000 5 C 2.156215 1.520038 2.157085 2.156364 0.000000 6 H 2.495358 2.147905 3.055937 2.473673 1.095021 7 C 2.784359 2.535435 2.789330 3.478212 1.530441 8 H 3.067213 2.724766 2.530994 3.726311 2.137814 9 H 2.572607 2.769710 3.130927 3.761801 2.150921 10 C 4.221227 3.901543 4.195724 4.697783 2.547636 11 H 4.539438 4.029194 4.406258 4.618540 2.531918 12 C 4.913409 4.873573 5.325879 5.668392 3.595841 13 H 5.044739 5.171432 5.521554 6.080348 4.105766 14 H 4.625985 4.696419 5.346610 5.377838 3.477163 15 H 5.947023 5.826517 6.263772 6.564544 4.453393 16 O 3.379704 2.449349 2.773520 2.675505 1.423513 17 O 3.906915 2.906525 2.661360 3.247770 2.334320 18 H 4.453917 3.562577 3.317538 4.065337 2.713779 19 O 5.223740 4.827176 4.819305 5.680176 3.630074 20 O 5.389003 4.776614 4.565089 5.535205 3.711148 6 7 8 9 10 6 H 0.000000 7 C 2.155287 0.000000 8 H 3.042593 1.089651 0.000000 9 H 2.485950 1.090824 1.750250 0.000000 10 C 2.795901 1.529713 2.153101 2.166578 0.000000 11 H 2.623708 2.156171 2.798370 2.963691 1.090319 12 C 3.477473 2.561631 3.320951 2.574595 1.513159 13 H 4.116735 2.821333 3.387229 2.516656 2.154791 14 H 3.048319 2.800818 3.768947 2.624830 2.135883 15 H 4.284580 3.504105 4.180787 3.646792 2.163602 16 O 1.958015 2.440153 2.767541 3.364545 2.880161 17 O 3.214140 2.850233 2.605663 3.861117 3.355057 18 H 3.553805 2.747329 2.430787 3.820254 2.881647 19 O 4.126221 2.460407 2.433860 3.123552 1.464631 20 O 4.412538 2.878262 2.514501 3.778979 2.303108 11 12 13 14 15 11 H 0.000000 12 C 2.158554 0.000000 13 H 3.063405 1.090142 0.000000 14 H 2.516728 1.089976 1.765369 0.000000 15 H 2.482079 1.088659 1.773158 1.766075 0.000000 16 O 2.384859 4.172051 4.873640 4.201075 4.781686 17 O 3.055158 4.836148 5.379025 5.128355 5.414484 18 H 2.617180 4.391710 4.923036 4.864208 4.852764 19 O 2.029963 2.382676 2.654672 3.337130 2.627167 20 O 2.458124 3.561043 3.904150 4.399764 3.796543 16 17 18 19 20 16 O 0.000000 17 O 1.422164 0.000000 18 H 1.895650 0.969684 0.000000 19 O 3.679184 3.611974 2.830237 0.000000 20 O 3.373663 2.866178 1.942370 1.294990 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 -2.452880 -1.938868 -1.118967 2 6 0 -2.524344 -0.973195 -0.617778 3 1 0 -2.628511 -0.197965 -1.374913 4 1 0 -3.417360 -0.971102 0.004866 5 6 0 -1.286784 -0.725932 0.229466 6 1 0 -1.216127 -1.497776 1.002987 7 6 0 -0.001126 -0.725173 -0.600795 8 1 0 -0.106811 0.018181 -1.390476 9 1 0 0.107812 -1.693026 -1.092009 10 6 0 1.240877 -0.407562 0.233816 11 1 0 0.938776 -0.014730 1.205008 12 6 0 2.206840 -1.561348 0.393010 13 1 0 2.562779 -1.902395 -0.579309 14 1 0 1.695178 -2.392704 0.877878 15 1 0 3.063058 -1.282852 1.004982 16 8 0 -1.392717 0.452172 1.021449 17 8 0 -1.444882 1.602641 0.187033 18 1 0 -0.515995 1.873993 0.125195 19 8 0 2.002797 0.684566 -0.376002 20 8 0 1.354464 1.805434 -0.393923 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2194243 1.1958292 0.9010215 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 509.0388960478 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 = 509.0263903330 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.34D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-r040.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999976 -0.003027 -0.003563 0.005193 Ang= -0.80 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) = -497.867368142 A.U. after 18 cycles NFock= 18 Conv=0.51D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000258730 -0.000085889 -0.000031107 2 6 -0.001057103 0.000802242 -0.000258795 3 1 -0.000065967 0.000335089 0.000041027 4 1 -0.000399924 0.000081442 -0.000255913 5 6 -0.000321732 0.000361973 0.001284555 6 1 0.000183980 0.000983629 -0.000359344 7 6 0.000467555 0.000472079 0.000521066 8 1 -0.000323580 0.000289944 -0.000015350 9 1 0.000017482 -0.000029750 -0.000310483 10 6 0.002344832 -0.000544623 -0.002740288 11 1 0.000227772 -0.000737616 -0.000141521 12 6 -0.000123395 0.001794598 0.001555885 13 1 -0.000129192 -0.000108842 -0.000010254 14 1 0.000499480 0.000652873 0.000112798 15 1 0.000144784 0.000236595 0.000083722 16 8 -0.001806056 0.000352004 -0.001848188 17 8 0.006885396 -0.000351244 0.002126224 18 1 -0.002089612 -0.003213040 -0.000987533 19 8 -0.003363005 -0.002557143 0.002014519 20 8 -0.000832989 0.001265678 -0.000781020 ------------------------------------------------------------------- Cartesian Forces: Max 0.006885396 RMS 0.001449015 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007491793 RMS 0.001709713 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 4 6 5 DE= 2.66D-04 DEPred=-4.17D-04 R=-6.38D-01 Trust test=-6.38D-01 RLast= 2.37D-01 DXMaxT set to 7.50D-02 ITU= -1 0 0 -1 0 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.58404. Iteration 1 RMS(Cart)= 0.03896478 RMS(Int)= 0.00041344 Iteration 2 RMS(Cart)= 0.00066938 RMS(Int)= 0.00000318 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000318 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06043 0.00008 -0.00057 0.00000 -0.00057 2.05986 R2 2.05719 0.00026 -0.00064 0.00000 -0.00064 2.05655 R3 2.05726 -0.00018 -0.00077 0.00000 -0.00077 2.05649 R4 2.87246 -0.00194 -0.00383 0.00000 -0.00383 2.86863 R5 2.06929 -0.00044 -0.00081 0.00000 -0.00081 2.06848 R6 2.89212 0.00106 -0.00259 0.00000 -0.00259 2.88953 R7 2.69005 -0.00204 -0.00052 0.00000 -0.00052 2.68953 R8 2.05914 0.00015 -0.00064 0.00000 -0.00064 2.05850 R9 2.06136 -0.00011 -0.00061 0.00000 -0.00061 2.06075 R10 2.89074 0.00095 -0.00248 0.00000 -0.00248 2.88826 R11 2.06041 -0.00008 -0.00116 0.00000 -0.00116 2.05924 R12 2.85946 -0.00237 -0.00337 0.00000 -0.00337 2.85608 R13 2.76775 0.00167 0.00264 0.00000 0.00264 2.77039 R14 2.06007 0.00007 -0.00073 0.00000 -0.00073 2.05934 R15 2.05976 -0.00033 -0.00072 0.00000 -0.00072 2.05904 R16 2.05727 -0.00010 -0.00075 0.00000 -0.00075 2.05651 R17 2.68750 -0.00190 0.00344 0.00000 0.00344 2.69094 R18 1.83244 0.00096 -0.00006 0.00000 -0.00006 1.83237 R19 2.44718 0.00064 0.00164 0.00000 0.00164 2.44881 A1 1.89365 0.00025 0.00118 0.00000 0.00118 1.89483 A2 1.89480 0.00038 0.00088 0.00000 0.00088 1.89569 A3 1.92508 -0.00021 -0.00055 0.00000 -0.00054 1.92454 A4 1.89434 0.00030 0.00086 0.00000 0.00086 1.89520 A5 1.92808 -0.00012 -0.00064 0.00000 -0.00064 1.92744 A6 1.92704 -0.00057 -0.00165 0.00000 -0.00165 1.92539 A7 1.90881 0.00114 0.00123 0.00000 0.00123 1.91004 A8 1.96237 -0.00074 -0.00048 0.00000 -0.00048 1.96189 A9 1.96508 -0.00273 -0.00268 0.00000 -0.00268 1.96240 A10 1.90643 -0.00093 -0.00048 0.00000 -0.00048 1.90595 A11 1.76720 -0.00016 -0.00126 0.00000 -0.00126 1.76594 A12 1.94328 0.00349 0.00362 0.00000 0.00362 1.94690 A13 1.88811 0.00015 0.00458 0.00000 0.00459 1.89270 A14 1.90472 -0.00150 -0.00432 0.00000 -0.00431 1.90040 A15 1.96728 0.00247 0.00073 0.00000 0.00074 1.96802 A16 1.86359 0.00050 0.00080 0.00000 0.00080 1.86439 A17 1.90976 0.00000 0.00217 0.00000 0.00218 1.91194 A18 1.92712 -0.00168 -0.00385 0.00000 -0.00384 1.92327 A19 1.91328 0.00010 0.00302 0.00000 0.00302 1.91630 A20 2.00137 -0.00160 -0.00152 0.00000 -0.00151 1.99986 A21 1.92839 0.00394 0.00121 0.00000 0.00123 1.92962 A22 1.93680 0.00081 0.00186 0.00000 0.00186 1.93866 A23 1.81971 0.00073 0.00369 0.00000 0.00369 1.82340 A24 1.85489 -0.00377 -0.00813 0.00000 -0.00812 1.84676 A25 1.93173 0.00048 0.00013 0.00000 0.00013 1.93185 A26 1.90574 -0.00111 -0.00127 0.00000 -0.00127 1.90446 A27 1.94567 -0.00025 -0.00134 0.00000 -0.00134 1.94434 A28 1.88748 0.00032 0.00083 0.00000 0.00083 1.88831 A29 1.90140 0.00001 0.00073 0.00000 0.00073 1.90213 A30 1.89047 0.00057 0.00100 0.00000 0.00100 1.89147 A31 1.92388 -0.00749 -0.00733 0.00000 -0.00733 1.91655 A32 1.80149 -0.00659 -0.01268 0.00000 -0.01268 1.78881 A33 1.97222 0.00208 -0.00259 0.00000 -0.00259 1.96963 D1 -1.07770 -0.00004 -0.00181 0.00000 -0.00181 -1.07950 D2 1.04328 -0.00091 -0.00187 0.00000 -0.00187 1.04141 D3 -3.02780 0.00097 0.00045 0.00000 0.00045 -3.02735 D4 3.11205 -0.00014 -0.00252 0.00000 -0.00252 3.10954 D5 -1.05016 -0.00101 -0.00258 0.00000 -0.00258 -1.05274 D6 1.16195 0.00087 -0.00026 0.00000 -0.00026 1.16169 D7 1.01651 -0.00007 -0.00212 0.00000 -0.00212 1.01439 D8 3.13748 -0.00094 -0.00218 0.00000 -0.00218 3.13530 D9 -0.93360 0.00094 0.00014 0.00000 0.00014 -0.93346 D10 0.97745 -0.00038 0.03690 0.00000 0.03690 1.01435 D11 -1.04392 -0.00026 0.03578 0.00000 0.03577 -1.00815 D12 3.09147 0.00129 0.04330 0.00000 0.04330 3.13477 D13 3.09979 -0.00008 0.03781 0.00000 0.03781 3.13760 D14 1.07841 0.00005 0.03669 0.00000 0.03668 1.11510 D15 -1.06938 0.00159 0.04421 0.00000 0.04421 -1.02517 D16 -1.24628 0.00104 0.03794 0.00000 0.03794 -1.20834 D17 3.01553 0.00117 0.03681 0.00000 0.03681 3.05234 D18 0.86774 0.00271 0.04434 0.00000 0.04434 0.91208 D19 -1.14461 0.00263 0.02742 0.00000 0.02741 -1.11720 D20 3.10214 0.00257 0.02784 0.00000 0.02784 3.12998 D21 1.07766 0.00229 0.02757 0.00000 0.02757 1.10523 D22 -0.23240 -0.00053 -0.01118 0.00000 -0.01118 -0.24359 D23 1.95944 -0.00059 -0.00737 0.00000 -0.00737 1.95207 D24 -2.22832 -0.00368 -0.01807 0.00000 -0.01807 -2.24639 D25 1.86924 0.00127 -0.00335 0.00000 -0.00335 1.86589 D26 -2.22210 0.00122 0.00047 0.00000 0.00046 -2.22164 D27 -0.12667 -0.00187 -0.01024 0.00000 -0.01024 -0.13691 D28 -2.36765 0.00090 -0.00334 0.00000 -0.00334 -2.37099 D29 -0.17581 0.00084 0.00047 0.00000 0.00047 -0.17533 D30 1.91962 -0.00225 -0.01023 0.00000 -0.01023 1.90940 D31 1.03520 0.00050 -0.00442 0.00000 -0.00442 1.03078 D32 -1.04062 0.00050 -0.00472 0.00000 -0.00473 -1.04534 D33 -3.12871 0.00067 -0.00431 0.00000 -0.00431 -3.13302 D34 -3.06846 0.00004 0.00002 0.00000 0.00001 -3.06845 D35 1.13890 0.00004 -0.00029 0.00000 -0.00029 1.13861 D36 -0.94919 0.00021 0.00012 0.00000 0.00012 -0.94906 D37 -1.10055 -0.00074 0.00084 0.00000 0.00085 -1.09971 D38 3.10681 -0.00074 0.00054 0.00000 0.00054 3.10735 D39 1.01872 -0.00057 0.00095 0.00000 0.00095 1.01968 D40 1.12591 0.00249 0.02484 0.00000 0.02484 1.15075 D41 -0.92840 0.00006 0.01863 0.00000 0.01864 -0.90976 D42 -2.97596 0.00045 0.01841 0.00000 0.01841 -2.95756 D43 -1.62091 0.00239 0.01702 0.00000 0.01702 -1.60389 Item Value Threshold Converged? Maximum Force 0.007492 0.000450 NO RMS Force 0.001710 0.000300 NO Maximum Displacement 0.148206 0.001800 NO RMS Displacement 0.038899 0.001200 NO Predicted change in Energy=-2.663535D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.400962 -2.017978 1.049137 2 6 0 2.499531 -1.043835 0.570076 3 1 0 2.638778 -0.290215 1.342747 4 1 0 3.383150 -1.056866 -0.065008 5 6 0 1.262580 -0.735584 -0.254118 6 1 0 1.156473 -1.484095 -1.045701 7 6 0 -0.011027 -0.714141 0.591773 8 1 0 0.109383 0.031044 1.377141 9 1 0 -0.122166 -1.679364 1.086937 10 6 0 -1.260448 -0.395051 -0.228677 11 1 0 -0.971620 -0.004807 -1.204250 12 6 0 -2.231175 -1.544950 -0.368932 13 1 0 -2.572601 -1.882052 0.609515 14 1 0 -1.728915 -2.378135 -0.859604 15 1 0 -3.095246 -1.264391 -0.968079 16 8 0 1.402481 0.456689 -1.018659 17 8 0 1.540832 1.574901 -0.147919 18 1 0 0.623979 1.871563 -0.040239 19 8 0 -2.019376 0.694961 0.391916 20 8 0 -1.381579 1.822925 0.379523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090032 0.000000 3 H 1.768595 1.088280 0.000000 4 H 1.769110 1.088248 1.767376 0.000000 5 C 2.153816 1.518013 2.154589 2.153091 0.000000 6 H 2.494420 2.146711 3.054057 2.470298 1.094592 7 C 2.779723 2.532206 2.786600 3.474084 1.529073 8 H 3.091507 2.742176 2.549948 3.739104 2.139764 9 H 2.546028 2.746696 3.101288 3.741887 2.146316 10 C 4.203881 3.898252 4.205274 4.693377 2.546032 11 H 4.528235 4.034439 4.427598 4.622631 2.535436 12 C 4.867377 4.848962 5.312311 5.643690 3.588116 13 H 4.994804 5.141078 5.498186 6.050362 4.094980 14 H 4.563868 4.658766 5.318506 5.339508 3.466068 15 H 5.902995 5.806556 6.258432 6.544327 4.447474 16 O 3.375902 2.445233 2.768128 2.668960 1.423239 17 O 3.883496 2.879652 2.627971 3.213598 2.329602 18 H 4.412815 3.519904 3.262721 4.023597 2.692726 19 O 5.227941 4.845170 4.855209 5.697804 3.638002 20 O 5.432175 4.828834 4.642891 5.585109 3.733503 6 7 8 9 10 6 H 0.000000 7 C 2.153417 0.000000 8 H 3.043388 1.089313 0.000000 9 H 2.494232 1.090502 1.750237 0.000000 10 C 2.773996 1.528401 2.153286 2.162403 0.000000 11 H 2.596576 2.156755 2.798827 2.962305 1.089704 12 C 3.455123 2.557783 3.318243 2.566231 1.511374 13 H 4.099281 2.815314 3.382635 2.504725 2.153018 14 H 3.026451 2.797590 3.766498 2.618959 2.133109 15 H 4.258099 3.499760 4.177063 3.637925 2.160776 16 O 1.956500 2.441790 2.755564 3.364640 2.905292 17 O 3.211106 2.862713 2.599682 3.857548 3.425551 18 H 3.543296 2.736520 2.379345 3.799519 2.953661 19 O 4.111088 2.461500 2.437841 3.117673 1.466026 20 O 4.405605 2.891396 2.535556 3.788481 2.303041 11 12 13 14 15 11 H 0.000000 12 C 2.157840 0.000000 13 H 3.062178 1.089756 0.000000 14 H 2.514947 1.089597 1.765280 0.000000 15 H 2.480346 1.088260 1.772983 1.766084 0.000000 16 O 2.425650 4.199066 4.891006 4.226957 4.816038 17 O 3.150195 4.900036 5.426284 5.179212 5.497951 18 H 2.724266 4.464583 4.972920 4.926196 4.952548 19 O 2.033523 2.375068 2.644694 3.330854 2.616513 20 O 2.452959 3.553108 3.898498 4.393743 3.779445 16 17 18 19 20 16 O 0.000000 17 O 1.423983 0.000000 18 H 1.888184 0.969650 0.000000 19 O 3.708855 3.706858 2.925488 0.000000 20 O 3.401838 2.979965 2.049592 1.295856 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 -2.412841 -1.984447 -1.084837 2 6 0 -2.507143 -1.012368 -0.600749 3 1 0 -2.632030 -0.252820 -1.370063 4 1 0 -3.396943 -1.021141 0.025719 5 6 0 -1.275456 -0.720506 0.237181 6 1 0 -1.183843 -1.474756 1.025118 7 6 0 0.006412 -0.705624 -0.596281 8 1 0 -0.099593 0.045395 -1.378161 9 1 0 0.113519 -1.668801 -1.096294 10 6 0 1.250702 -0.403014 0.238092 11 1 0 0.956030 -0.016070 1.213231 12 6 0 2.209493 -1.562613 0.380580 13 1 0 2.557272 -1.896885 -0.596599 14 1 0 1.694930 -2.394115 0.861256 15 1 0 3.070255 -1.293648 0.989723 16 8 0 -1.411856 0.468334 1.007676 17 8 0 -1.531570 1.593040 0.142556 18 1 0 -0.611050 1.881917 0.045525 19 8 0 2.025512 0.683731 -0.368446 20 8 0 1.397945 1.817410 -0.355231 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2248616 1.1805465 0.8879307 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 507.7031122663 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 507.6906193626 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.45D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Lowest energy guess from the checkpoint file: "24-hp-rs-r040.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.001229 -0.001395 0.002080 Ang= -0.32 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.001800 0.002164 -0.003114 Ang= 0.48 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.867826386 A.U. after 12 cycles NFock= 12 Conv=0.95D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000116569 -0.000195975 0.000054184 2 6 -0.000483106 0.000350372 -0.000025285 3 1 0.000073796 0.000262304 0.000212859 4 1 -0.000016771 0.000087778 -0.000213461 5 6 -0.000039370 -0.000011100 0.000695861 6 1 0.000113310 0.000525884 -0.000405227 7 6 0.000115585 0.000081789 -0.000046220 8 1 -0.000095339 0.000348709 0.000223275 9 1 0.000021832 -0.000077962 0.000160434 10 6 0.001048919 0.000523667 -0.001174781 11 1 0.000301013 -0.000111925 -0.000269666 12 6 0.000056875 0.000887910 0.000753359 13 1 -0.000195329 -0.000171084 0.000186309 14 1 0.000348109 0.000182210 -0.000023259 15 1 -0.000089512 0.000155835 -0.000060328 16 8 -0.001334894 0.001016370 -0.000282951 17 8 0.002564775 -0.001095147 0.001197422 18 1 -0.001586207 -0.001459870 -0.001575230 19 8 -0.001865272 -0.001800742 0.000651276 20 8 0.001178155 0.000500977 -0.000058571 ------------------------------------------------------------------- Cartesian Forces: Max 0.002564775 RMS 0.000756806 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004604786 RMS 0.000713538 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 Update second derivatives using D2CorX and points 1 3 2 4 6 5 7 ITU= 0 -1 0 0 -1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00261 0.00354 0.00415 0.00500 0.00624 Eigenvalues --- 0.01687 0.02915 0.03745 0.04263 0.04424 Eigenvalues --- 0.04837 0.04923 0.05332 0.05599 0.05670 Eigenvalues --- 0.05684 0.05851 0.07627 0.08250 0.08288 Eigenvalues --- 0.12307 0.15919 0.15999 0.16000 0.16000 Eigenvalues --- 0.16001 0.16016 0.17411 0.18374 0.19188 Eigenvalues --- 0.20370 0.21237 0.22989 0.27179 0.28509 Eigenvalues --- 0.28672 0.30168 0.31857 0.32592 0.33704 Eigenvalues --- 0.34039 0.34070 0.34146 0.34182 0.34232 Eigenvalues --- 0.34284 0.34326 0.34347 0.34479 0.35713 Eigenvalues --- 0.38940 0.45750 0.50816 0.60964 RFO step: Lambda=-1.99562210D-04 EMin= 2.61240394D-03 Quartic linear search produced a step of -0.00761. Iteration 1 RMS(Cart)= 0.01917373 RMS(Int)= 0.00011805 Iteration 2 RMS(Cart)= 0.00015177 RMS(Int)= 0.00000223 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000223 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05986 0.00021 0.00000 0.00089 0.00089 2.06075 R2 2.05655 0.00034 0.00000 0.00106 0.00106 2.05761 R3 2.05649 0.00011 0.00000 0.00069 0.00069 2.05718 R4 2.86863 -0.00053 -0.00002 -0.00031 -0.00033 2.86830 R5 2.06848 -0.00008 0.00000 0.00030 0.00030 2.06878 R6 2.88953 -0.00049 -0.00001 0.00015 0.00014 2.88967 R7 2.68953 -0.00097 0.00000 -0.00057 -0.00057 2.68896 R8 2.05850 0.00039 0.00000 0.00109 0.00108 2.05959 R9 2.06075 0.00014 0.00000 0.00074 0.00074 2.06149 R10 2.88826 -0.00061 -0.00001 0.00011 0.00009 2.88835 R11 2.05924 0.00028 -0.00001 0.00084 0.00084 2.06008 R12 2.85608 -0.00096 -0.00002 -0.00111 -0.00113 2.85495 R13 2.77039 -0.00036 0.00001 0.00088 0.00089 2.77128 R14 2.05934 0.00028 0.00000 0.00096 0.00096 2.06030 R15 2.05904 0.00003 0.00000 0.00054 0.00054 2.05958 R16 2.05651 0.00014 0.00000 0.00076 0.00075 2.05726 R17 2.69094 -0.00214 0.00002 -0.00117 -0.00115 2.68979 R18 1.83237 0.00088 0.00000 0.00201 0.00201 1.83438 R19 2.44881 0.00102 0.00001 0.00266 0.00267 2.45148 A1 1.89483 0.00006 0.00001 0.00045 0.00045 1.89529 A2 1.89569 0.00017 0.00000 0.00044 0.00044 1.89613 A3 1.92454 -0.00009 0.00000 -0.00012 -0.00012 1.92441 A4 1.89520 0.00007 0.00000 0.00000 0.00000 1.89520 A5 1.92744 0.00008 0.00000 0.00049 0.00048 1.92792 A6 1.92539 -0.00028 -0.00001 -0.00123 -0.00123 1.92415 A7 1.91004 0.00024 0.00001 0.00263 0.00263 1.91267 A8 1.96189 -0.00053 0.00000 -0.00097 -0.00098 1.96091 A9 1.96240 0.00028 -0.00001 -0.00107 -0.00109 1.96131 A10 1.90595 0.00048 0.00000 0.00363 0.00363 1.90958 A11 1.76594 -0.00039 -0.00001 -0.00282 -0.00282 1.76312 A12 1.94690 -0.00003 0.00002 -0.00122 -0.00121 1.94569 A13 1.89270 0.00030 0.00002 0.00090 0.00093 1.89363 A14 1.90040 0.00000 -0.00002 -0.00006 -0.00008 1.90032 A15 1.96802 -0.00039 0.00000 -0.00054 -0.00054 1.96748 A16 1.86439 -0.00006 0.00000 0.00002 0.00003 1.86441 A17 1.91194 -0.00022 0.00001 -0.00121 -0.00119 1.91074 A18 1.92327 0.00038 -0.00002 0.00091 0.00089 1.92416 A19 1.91630 -0.00020 0.00002 0.00131 0.00132 1.91763 A20 1.99986 0.00039 -0.00001 -0.00067 -0.00069 1.99917 A21 1.92962 -0.00017 0.00001 -0.00131 -0.00131 1.92831 A22 1.93866 0.00011 0.00001 0.00162 0.00164 1.94030 A23 1.82340 0.00051 0.00002 0.00425 0.00427 1.82767 A24 1.84676 -0.00063 -0.00004 -0.00498 -0.00503 1.84173 A25 1.93185 0.00034 0.00000 0.00173 0.00173 1.93358 A26 1.90446 -0.00059 -0.00001 -0.00233 -0.00234 1.90213 A27 1.94434 -0.00012 -0.00001 -0.00039 -0.00039 1.94394 A28 1.88831 0.00013 0.00000 0.00043 0.00043 1.88874 A29 1.90213 -0.00005 0.00000 0.00005 0.00005 1.90218 A30 1.89147 0.00029 0.00001 0.00052 0.00052 1.89199 A31 1.91655 -0.00296 -0.00004 -0.00835 -0.00839 1.90816 A32 1.78881 -0.00460 -0.00007 -0.01764 -0.01771 1.77110 A33 1.96963 -0.00174 -0.00001 -0.00304 -0.00305 1.96658 D1 -1.07950 -0.00017 -0.00001 -0.00313 -0.00314 -1.08264 D2 1.04141 0.00025 -0.00001 0.00269 0.00268 1.04408 D3 -3.02735 0.00001 0.00000 -0.00067 -0.00066 -3.02801 D4 3.10954 -0.00024 -0.00001 -0.00392 -0.00394 3.10560 D5 -1.05274 0.00018 -0.00001 0.00189 0.00188 -1.05086 D6 1.16169 -0.00006 0.00000 -0.00146 -0.00146 1.16022 D7 1.01439 -0.00020 -0.00001 -0.00344 -0.00345 1.01094 D8 3.13530 0.00022 -0.00001 0.00237 0.00236 3.13766 D9 -0.93346 -0.00002 0.00000 -0.00098 -0.00098 -0.93444 D10 1.01435 -0.00012 0.00020 -0.00771 -0.00751 1.00684 D11 -1.00815 -0.00021 0.00019 -0.00820 -0.00800 -1.01615 D12 3.13477 -0.00044 0.00023 -0.00896 -0.00872 3.12605 D13 3.13760 0.00017 0.00020 -0.00248 -0.00227 3.13532 D14 1.11510 0.00008 0.00020 -0.00297 -0.00277 1.11233 D15 -1.02517 -0.00015 0.00024 -0.00373 -0.00349 -1.02865 D16 -1.20834 -0.00005 0.00021 -0.00447 -0.00427 -1.21261 D17 3.05234 -0.00014 0.00020 -0.00496 -0.00476 3.04758 D18 0.91208 -0.00037 0.00024 -0.00572 -0.00548 0.90660 D19 -1.11720 -0.00018 0.00015 -0.00635 -0.00620 -1.12340 D20 3.12998 -0.00036 0.00015 -0.00737 -0.00721 3.12277 D21 1.10523 -0.00068 0.00015 -0.00954 -0.00939 1.09584 D22 -0.24359 -0.00004 -0.00006 -0.02361 -0.02367 -0.26725 D23 1.95207 0.00024 -0.00004 -0.02087 -0.02091 1.93116 D24 -2.24639 -0.00043 -0.00010 -0.02876 -0.02886 -2.27525 D25 1.86589 -0.00006 -0.00002 -0.02366 -0.02368 1.84221 D26 -2.22164 0.00022 0.00000 -0.02093 -0.02092 -2.24256 D27 -0.13691 -0.00046 -0.00006 -0.02882 -0.02887 -0.16578 D28 -2.37099 -0.00005 -0.00002 -0.02382 -0.02384 -2.39483 D29 -0.17533 0.00023 0.00000 -0.02108 -0.02108 -0.19641 D30 1.90940 -0.00044 -0.00006 -0.02897 -0.02903 1.88037 D31 1.03078 -0.00021 -0.00002 -0.00290 -0.00292 1.02786 D32 -1.04534 -0.00021 -0.00003 -0.00302 -0.00304 -1.04839 D33 -3.13302 -0.00012 -0.00002 -0.00191 -0.00193 -3.13495 D34 -3.06845 -0.00009 0.00000 -0.00031 -0.00031 -3.06876 D35 1.13861 -0.00009 0.00000 -0.00043 -0.00043 1.13818 D36 -0.94906 0.00000 0.00000 0.00068 0.00068 -0.94838 D37 -1.09971 0.00021 0.00000 0.00274 0.00274 -1.09697 D38 3.10735 0.00021 0.00000 0.00262 0.00262 3.10998 D39 1.01968 0.00031 0.00001 0.00373 0.00374 1.02341 D40 1.15075 -0.00024 0.00013 -0.00613 -0.00600 1.14475 D41 -0.90976 -0.00020 0.00010 -0.00942 -0.00932 -0.91908 D42 -2.95756 -0.00027 0.00010 -0.01099 -0.01088 -2.96844 D43 -1.60389 -0.00036 0.00009 -0.01136 -0.01127 -1.61516 Item Value Threshold Converged? Maximum Force 0.004605 0.000450 NO RMS Force 0.000714 0.000300 NO Maximum Displacement 0.088422 0.001800 NO RMS Displacement 0.019172 0.001200 NO Predicted change in Energy=-1.004423D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.400128 -2.011880 1.064735 2 6 0 2.499038 -1.043150 0.573845 3 1 0 2.640394 -0.279876 1.337392 4 1 0 3.381573 -1.064363 -0.063145 5 6 0 1.261692 -0.744006 -0.252787 6 1 0 1.153792 -1.498819 -1.038338 7 6 0 -0.009914 -0.708273 0.595761 8 1 0 0.115931 0.042394 1.375834 9 1 0 -0.126034 -1.669495 1.098369 10 6 0 -1.258561 -0.386194 -0.224790 11 1 0 -0.970143 0.018242 -1.195184 12 6 0 -2.222834 -1.538963 -0.378883 13 1 0 -2.563951 -1.890883 0.595009 14 1 0 -1.713869 -2.362419 -0.879598 15 1 0 -3.087893 -1.255651 -0.976029 16 8 0 1.402732 0.439396 -1.030229 17 8 0 1.533278 1.560271 -0.162705 18 1 0 0.610241 1.849208 -0.080228 19 8 0 -2.028532 0.687099 0.412239 20 8 0 -1.393070 1.817983 0.426314 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090501 0.000000 3 H 1.769720 1.088840 0.000000 4 H 1.770066 1.088611 1.768127 0.000000 5 C 2.153927 1.517839 2.155204 2.152322 0.000000 6 H 2.497899 2.148594 3.056125 2.470377 1.094749 7 C 2.779861 2.531296 2.785259 3.473203 1.529147 8 H 3.087779 2.738757 2.545240 3.736307 2.140934 9 H 2.549480 2.749261 3.105043 3.744143 2.146610 10 C 4.206154 3.897301 4.201614 4.692215 2.545680 11 H 4.537329 4.036240 4.420271 4.625039 2.539729 12 C 4.866154 4.842478 5.308661 5.633322 3.576280 13 H 4.987721 5.133513 5.498335 6.038672 4.082846 14 H 4.563801 4.647747 5.311463 5.321191 3.444723 15 H 5.903809 5.801815 6.254384 6.536355 4.438890 16 O 3.375267 2.443949 2.766729 2.666900 1.422937 17 O 3.875345 2.872803 2.619568 3.211667 2.321975 18 H 4.407111 3.515835 3.265603 4.021128 2.679351 19 O 5.227166 4.849615 4.856935 5.706387 3.649095 20 O 5.428055 4.832841 4.636799 5.598634 3.751363 6 7 8 9 10 6 H 0.000000 7 C 2.156259 0.000000 8 H 3.046427 1.089886 0.000000 9 H 2.496518 1.090893 1.751028 0.000000 10 C 2.778352 1.528450 2.152885 2.163383 0.000000 11 H 2.614800 2.158089 2.791106 2.970078 1.090146 12 C 3.440654 2.556755 3.324085 2.568245 1.510776 13 H 4.079602 2.814547 3.395441 2.499165 2.154113 14 H 2.999081 2.795773 3.770712 2.629395 2.131089 15 H 4.249106 3.499157 4.180988 3.639643 2.160271 16 O 1.954153 2.440606 2.757283 3.363849 2.900485 17 O 3.204492 2.846577 2.584555 3.843828 3.403960 18 H 3.524586 2.717031 2.372559 3.783181 2.917249 19 O 4.124270 2.460806 2.437803 3.105449 1.466500 20 O 4.430901 2.885100 2.516225 3.770881 2.302265 11 12 13 14 15 11 H 0.000000 12 C 2.158812 0.000000 13 H 3.064274 1.090263 0.000000 14 H 2.514015 1.089881 1.766197 0.000000 15 H 2.481067 1.088658 1.773752 1.766967 0.000000 16 O 2.415599 4.181254 4.879158 4.193574 4.800191 17 O 3.116245 4.874460 5.410350 5.142509 5.472306 18 H 2.663302 4.426648 4.951739 4.876297 4.911089 19 O 2.037490 2.370439 2.639332 3.326773 2.612242 20 O 2.459103 3.550484 3.892956 4.391363 3.779710 16 17 18 19 20 16 O 0.000000 17 O 1.423376 0.000000 18 H 1.875663 0.970714 0.000000 19 O 3.730368 3.712073 2.925088 0.000000 20 O 3.440716 2.996143 2.066595 1.297269 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 -2.424466 -1.944598 -1.126448 2 6 0 -2.513778 -0.981698 -0.622425 3 1 0 -2.630316 -0.204740 -1.376300 4 1 0 -3.405997 -0.996785 0.001108 5 6 0 -1.283921 -0.716860 0.226778 6 1 0 -1.201013 -1.485095 1.002288 7 6 0 0.000688 -0.690987 -0.602318 8 1 0 -0.100315 0.073339 -1.372679 9 1 0 0.107513 -1.646512 -1.117689 10 6 0 1.242335 -0.403330 0.241319 11 1 0 0.946519 -0.008368 1.213387 12 6 0 2.183900 -1.575153 0.392082 13 1 0 2.533372 -1.918493 -0.581911 14 1 0 1.653177 -2.396848 0.872697 15 1 0 3.044731 -1.316132 1.006129 16 8 0 -1.415896 0.457128 1.019927 17 8 0 -1.513820 1.592950 0.167683 18 1 0 -0.584742 1.866703 0.103197 19 8 0 2.040405 0.665549 -0.367946 20 8 0 1.425084 1.807586 -0.374213 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2300077 1.1761519 0.8904275 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 507.8241004426 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 507.8115917934 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.39D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-r040.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 -0.002933 0.000943 0.004202 Ang= -0.60 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.867903884 A.U. after 15 cycles NFock= 15 Conv=0.39D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000036282 0.000093792 -0.000060343 2 6 -0.000178296 0.000077590 -0.000038020 3 1 -0.000050836 -0.000041681 -0.000067243 4 1 -0.000126259 0.000012531 0.000003764 5 6 -0.000213883 -0.000308275 0.000030145 6 1 0.000027610 0.000096937 0.000103020 7 6 -0.000043503 -0.000155135 0.000106709 8 1 0.000032151 0.000032557 -0.000228843 9 1 -0.000041160 0.000113727 -0.000022889 10 6 0.000128904 0.000310380 -0.000012998 11 1 0.000056553 -0.000068779 0.000066885 12 6 0.000128597 0.000143237 0.000054493 13 1 0.000045441 0.000078657 -0.000101038 14 1 0.000023255 0.000093193 0.000039510 15 1 0.000111853 0.000006940 0.000050234 16 8 0.000101468 -0.000118288 -0.000077911 17 8 -0.000608219 0.000129614 -0.000051099 18 1 0.000360495 0.000281182 0.000357035 19 8 -0.000250575 -0.000473426 0.000310003 20 8 0.000532687 -0.000304754 -0.000461414 ------------------------------------------------------------------- Cartesian Forces: Max 0.000608219 RMS 0.000195193 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001858379 RMS 0.000303502 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 6 5 7 8 DE= -7.75D-05 DEPred=-1.00D-04 R= 7.72D-01 TightC=F SS= 1.41D+00 RLast= 8.35D-02 DXNew= 1.2613D-01 2.5057D-01 Trust test= 7.72D-01 RLast= 8.35D-02 DXMaxT set to 1.26D-01 ITU= 1 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00320 0.00364 0.00415 0.00500 0.00623 Eigenvalues --- 0.01656 0.03036 0.03731 0.04263 0.04457 Eigenvalues --- 0.04789 0.05174 0.05470 0.05601 0.05670 Eigenvalues --- 0.05690 0.05860 0.07643 0.08239 0.08286 Eigenvalues --- 0.12381 0.15863 0.15987 0.16000 0.16000 Eigenvalues --- 0.16000 0.16043 0.17340 0.18780 0.19341 Eigenvalues --- 0.20878 0.21571 0.23363 0.26178 0.28530 Eigenvalues --- 0.29553 0.30346 0.31772 0.32616 0.33712 Eigenvalues --- 0.34022 0.34075 0.34147 0.34191 0.34267 Eigenvalues --- 0.34284 0.34333 0.34346 0.35333 0.37295 Eigenvalues --- 0.40312 0.44740 0.51846 0.60951 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 RFO step: Lambda=-1.62219161D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.81874 0.18126 Iteration 1 RMS(Cart)= 0.01717675 RMS(Int)= 0.00009858 Iteration 2 RMS(Cart)= 0.00013603 RMS(Int)= 0.00000093 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000093 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06075 -0.00011 -0.00016 0.00007 -0.00009 2.06065 R2 2.05761 -0.00008 -0.00019 0.00020 0.00001 2.05762 R3 2.05718 -0.00010 -0.00012 -0.00003 -0.00015 2.05702 R4 2.86830 -0.00044 0.00006 -0.00138 -0.00132 2.86698 R5 2.06878 -0.00014 -0.00005 -0.00028 -0.00033 2.06844 R6 2.88967 -0.00072 -0.00003 -0.00163 -0.00166 2.88801 R7 2.68896 0.00011 0.00010 -0.00011 -0.00001 2.68895 R8 2.05959 -0.00014 -0.00020 0.00011 -0.00008 2.05950 R9 2.06149 -0.00011 -0.00013 -0.00003 -0.00016 2.06133 R10 2.88835 -0.00065 -0.00002 -0.00172 -0.00173 2.88662 R11 2.06008 -0.00007 -0.00015 0.00015 0.00000 2.06007 R12 2.85495 -0.00045 0.00020 -0.00177 -0.00157 2.85339 R13 2.77128 -0.00078 -0.00016 -0.00153 -0.00169 2.76959 R14 2.06030 -0.00013 -0.00017 0.00006 -0.00011 2.06019 R15 2.05958 -0.00008 -0.00010 -0.00005 -0.00014 2.05943 R16 2.05726 -0.00012 -0.00014 -0.00002 -0.00015 2.05711 R17 2.68979 0.00049 0.00021 -0.00024 -0.00003 2.68976 R18 1.83438 -0.00023 -0.00036 0.00052 0.00016 1.83454 R19 2.45148 -0.00001 -0.00048 0.00068 0.00019 2.45168 A1 1.89529 0.00004 -0.00008 0.00042 0.00034 1.89563 A2 1.89613 0.00006 -0.00008 0.00049 0.00041 1.89654 A3 1.92441 -0.00004 0.00002 -0.00026 -0.00024 1.92418 A4 1.89520 0.00006 0.00000 0.00030 0.00030 1.89550 A5 1.92792 -0.00004 -0.00009 0.00001 -0.00007 1.92785 A6 1.92415 -0.00008 0.00022 -0.00093 -0.00071 1.92344 A7 1.91267 -0.00006 -0.00048 0.00164 0.00116 1.91383 A8 1.96091 0.00012 0.00018 -0.00091 -0.00073 1.96018 A9 1.96131 0.00010 0.00020 -0.00094 -0.00074 1.96057 A10 1.90958 0.00007 -0.00066 0.00203 0.00137 1.91095 A11 1.76312 0.00014 0.00051 -0.00002 0.00049 1.76360 A12 1.94569 -0.00036 0.00022 -0.00149 -0.00127 1.94442 A13 1.89363 0.00001 -0.00017 -0.00102 -0.00119 1.89243 A14 1.90032 0.00045 0.00001 0.00242 0.00243 1.90275 A15 1.96748 -0.00076 0.00010 -0.00269 -0.00260 1.96488 A16 1.86441 -0.00007 0.00000 0.00083 0.00083 1.86524 A17 1.91074 0.00026 0.00022 -0.00070 -0.00049 1.91026 A18 1.92416 0.00015 -0.00016 0.00132 0.00116 1.92532 A19 1.91763 0.00002 -0.00024 0.00009 -0.00015 1.91747 A20 1.99917 0.00006 0.00013 0.00005 0.00017 1.99934 A21 1.92831 -0.00033 0.00024 -0.00199 -0.00175 1.92656 A22 1.94030 -0.00004 -0.00030 0.00110 0.00080 1.94110 A23 1.82767 -0.00002 -0.00077 0.00171 0.00094 1.82861 A24 1.84173 0.00031 0.00091 -0.00089 0.00003 1.84176 A25 1.93358 -0.00002 -0.00031 0.00070 0.00039 1.93397 A26 1.90213 -0.00008 0.00042 -0.00156 -0.00113 1.90099 A27 1.94394 -0.00004 0.00007 -0.00034 -0.00027 1.94367 A28 1.88874 0.00006 -0.00008 0.00046 0.00038 1.88913 A29 1.90218 0.00004 -0.00001 0.00026 0.00025 1.90243 A30 1.89199 0.00006 -0.00009 0.00049 0.00040 1.89239 A31 1.90816 -0.00010 0.00152 -0.00281 -0.00129 1.90688 A32 1.77110 0.00097 0.00321 -0.00336 -0.00015 1.77095 A33 1.96658 -0.00186 0.00055 -0.00647 -0.00592 1.96066 D1 -1.08264 0.00002 0.00057 -0.00137 -0.00080 -1.08344 D2 1.04408 0.00015 -0.00048 0.00176 0.00127 1.04535 D3 -3.02801 -0.00017 0.00012 -0.00178 -0.00166 -3.02968 D4 3.10560 0.00002 0.00071 -0.00174 -0.00102 3.10458 D5 -1.05086 0.00015 -0.00034 0.00139 0.00105 -1.04982 D6 1.16022 -0.00017 0.00027 -0.00215 -0.00189 1.15834 D7 1.01094 0.00002 0.00063 -0.00152 -0.00089 1.01005 D8 3.13766 0.00014 -0.00043 0.00161 0.00118 3.13884 D9 -0.93444 -0.00017 0.00018 -0.00193 -0.00175 -0.93619 D10 1.00684 0.00012 0.00136 0.01218 0.01354 1.02038 D11 -1.01615 -0.00004 0.00145 0.01045 0.01190 -1.00425 D12 3.12605 -0.00004 0.00158 0.00885 0.01043 3.13648 D13 3.13532 0.00017 0.00041 0.01509 0.01550 -3.13237 D14 1.11233 0.00001 0.00050 0.01335 0.01385 1.12618 D15 -1.02865 0.00002 0.00063 0.01175 0.01238 -1.01627 D16 -1.21261 0.00019 0.00077 0.01539 0.01617 -1.19644 D17 3.04758 0.00003 0.00086 0.01366 0.01452 3.06210 D18 0.90660 0.00003 0.00099 0.01206 0.01305 0.91965 D19 -1.12340 0.00010 0.00112 0.00324 0.00437 -1.11903 D20 3.12277 0.00005 0.00131 0.00175 0.00306 3.12582 D21 1.09584 0.00005 0.00170 0.00004 0.00175 1.09759 D22 -0.26725 0.00019 0.00429 0.01387 0.01816 -0.24909 D23 1.93116 0.00019 0.00379 0.01546 0.01925 1.95041 D24 -2.27525 0.00040 0.00523 0.01289 0.01812 -2.25713 D25 1.84221 -0.00012 0.00429 0.01031 0.01460 1.85681 D26 -2.24256 -0.00012 0.00379 0.01189 0.01568 -2.22688 D27 -0.16578 0.00009 0.00523 0.00932 0.01456 -0.15123 D28 -2.39483 0.00003 0.00432 0.01168 0.01600 -2.37882 D29 -0.19641 0.00004 0.00382 0.01327 0.01709 -0.17933 D30 1.88037 0.00024 0.00526 0.01070 0.01596 1.89633 D31 1.02786 -0.00006 0.00053 -0.00034 0.00019 1.02805 D32 -1.04839 -0.00006 0.00055 -0.00035 0.00020 -1.04819 D33 -3.13495 -0.00005 0.00035 0.00025 0.00060 -3.13436 D34 -3.06876 -0.00002 0.00006 0.00073 0.00079 -3.06797 D35 1.13818 -0.00002 0.00008 0.00071 0.00079 1.13898 D36 -0.94838 -0.00002 -0.00012 0.00132 0.00119 -0.94719 D37 -1.09697 0.00010 -0.00050 0.00277 0.00227 -1.09469 D38 3.10998 0.00010 -0.00048 0.00275 0.00228 3.11226 D39 1.02341 0.00011 -0.00068 0.00335 0.00268 1.02609 D40 1.14475 0.00001 0.00109 0.00385 0.00494 1.14968 D41 -0.91908 0.00017 0.00169 0.00377 0.00546 -0.91362 D42 -2.96844 0.00009 0.00197 0.00216 0.00413 -2.96431 D43 -1.61516 0.00013 0.00204 -0.02427 -0.02222 -1.63739 Item Value Threshold Converged? Maximum Force 0.001858 0.000450 NO RMS Force 0.000304 0.000300 NO Maximum Displacement 0.075998 0.001800 NO RMS Displacement 0.017182 0.001200 NO Predicted change in Energy=-2.307595D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.397330 -2.019881 1.047893 2 6 0 2.496570 -1.045103 0.569307 3 1 0 2.636186 -0.291060 1.342296 4 1 0 3.379642 -1.057744 -0.067027 5 6 0 1.260930 -0.736775 -0.255218 6 1 0 1.154273 -1.480721 -1.050995 7 6 0 -0.010516 -0.710926 0.592347 8 1 0 0.110452 0.040803 1.372107 9 1 0 -0.122599 -1.672750 1.094535 10 6 0 -1.257707 -0.393920 -0.230680 11 1 0 -0.968209 -0.002844 -1.206213 12 6 0 -2.227362 -1.543145 -0.368494 13 1 0 -2.569620 -1.880568 0.610052 14 1 0 -1.721976 -2.375048 -0.858594 15 1 0 -3.091136 -1.263367 -0.969011 16 8 0 1.402536 0.457534 -1.015686 17 8 0 1.535521 1.564461 -0.130827 18 1 0 0.615536 1.866075 -0.059389 19 8 0 -2.020372 0.689948 0.395079 20 8 0 -1.375482 1.815653 0.386097 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090452 0.000000 3 H 1.769900 1.088846 0.000000 4 H 1.770224 1.088530 1.768255 0.000000 5 C 2.153105 1.517140 2.154541 2.151135 0.000000 6 H 2.498242 2.148698 3.056011 2.469690 1.094574 7 C 2.778238 2.529365 2.782759 3.471057 1.528270 8 H 3.095374 2.741758 2.547617 3.737046 2.139255 9 H 2.544153 2.744057 3.095375 3.740742 2.147564 10 C 4.199737 3.893407 4.200862 4.687479 2.541984 11 H 4.525072 4.030318 4.423758 4.616748 2.532213 12 C 4.860165 4.841803 5.305528 5.636044 3.582073 13 H 4.988156 5.134777 5.492097 6.043939 4.090240 14 H 4.552968 4.647988 5.308532 5.328075 3.456259 15 H 5.896055 5.799700 6.252179 6.536576 4.441539 16 O 3.374250 2.442751 2.764484 2.665516 1.422933 17 O 3.870349 2.867687 2.612377 3.206371 2.320897 18 H 4.416051 3.522570 3.271235 4.023563 2.688812 19 O 5.223545 4.841851 4.852126 5.694569 3.636669 20 O 5.420645 4.817704 4.630987 5.574311 3.725163 6 7 8 9 10 6 H 0.000000 7 C 2.156361 0.000000 8 H 3.045656 1.089842 0.000000 9 H 2.504112 1.090807 1.751463 0.000000 10 C 2.769784 1.527532 2.151691 2.163347 0.000000 11 H 2.590973 2.157168 2.795201 2.965988 1.090144 12 C 3.450386 2.555428 3.317222 2.566570 1.509947 13 H 4.097113 2.813785 3.384550 2.503163 2.153617 14 H 3.018220 2.793497 3.764327 2.620295 2.129481 15 H 4.251760 3.497605 4.175148 3.638410 2.159289 16 O 1.954409 2.438809 2.746762 3.364102 2.901397 17 O 3.203934 2.844398 2.571218 3.838021 3.412822 18 H 3.531934 2.730867 2.374007 3.794689 2.940401 19 O 4.108686 2.457821 2.432362 3.110165 1.465606 20 O 4.396700 2.879110 2.516010 3.773666 2.297063 11 12 13 14 15 11 H 0.000000 12 C 2.158649 0.000000 13 H 3.064177 1.090205 0.000000 14 H 2.513236 1.089805 1.766333 0.000000 15 H 2.480323 1.088577 1.773797 1.767095 0.000000 16 O 2.422535 4.194965 4.887511 4.220281 4.812147 17 O 3.143495 4.885999 5.410111 5.163396 5.486812 18 H 2.704868 4.449764 4.962933 4.908138 4.935608 19 O 2.037436 2.369092 2.637317 3.324896 2.612033 20 O 2.451174 3.546355 3.890780 4.385349 3.776261 16 17 18 19 20 16 O 0.000000 17 O 1.423358 0.000000 18 H 1.875596 0.970796 0.000000 19 O 3.709524 3.699421 2.921955 0.000000 20 O 3.395123 2.967194 2.040870 1.297372 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 -2.410760 -1.978846 -1.087643 2 6 0 -2.504920 -1.007905 -0.600312 3 1 0 -2.629912 -0.244928 -1.367012 4 1 0 -3.393986 -1.018095 0.027667 5 6 0 -1.274084 -0.719957 0.238641 6 1 0 -1.182163 -1.472737 1.027923 7 6 0 0.005424 -0.698316 -0.596824 8 1 0 -0.100882 0.062230 -1.370145 9 1 0 0.112773 -1.656198 -1.107507 10 6 0 1.247909 -0.401790 0.240824 11 1 0 0.953145 -0.017516 1.217483 12 6 0 2.204933 -1.561847 0.376153 13 1 0 2.553005 -1.892964 -0.602497 14 1 0 1.686865 -2.393509 0.853246 15 1 0 3.065752 -1.296559 0.987392 16 8 0 -1.411092 0.468132 1.009623 17 8 0 -1.524952 1.584996 0.134638 18 1 0 -0.601430 1.878192 0.074723 19 8 0 2.026968 0.680609 -0.367026 20 8 0 1.393077 1.812490 -0.352801 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2363094 1.1837112 0.8914846 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 508.3987555845 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 508.3862604770 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 Initial guess from the checkpoint file: "24-hp-rs-r040.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 0.002293 -0.000918 -0.003887 Ang= 0.53 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.867905409 A.U. after 15 cycles NFock= 15 Conv=0.73D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000026383 0.000064136 -0.000037779 2 6 0.000130313 -0.000077869 -0.000049013 3 1 -0.000045002 -0.000075115 -0.000082762 4 1 0.000008205 -0.000007508 0.000065402 5 6 -0.000044015 -0.000055946 0.000307009 6 1 0.000014899 -0.000036140 0.000093231 7 6 0.000041635 -0.000142046 -0.000000537 8 1 0.000086068 -0.000147008 -0.000117672 9 1 -0.000012921 0.000058609 -0.000089413 10 6 -0.000303713 -0.000090690 0.000172709 11 1 -0.000085706 0.000021860 0.000134064 12 6 0.000010801 -0.000185216 -0.000131014 13 1 0.000047295 0.000035399 -0.000074947 14 1 -0.000080255 -0.000035143 0.000017713 15 1 0.000028286 -0.000039367 0.000028074 16 8 0.000050692 -0.000014854 -0.000018138 17 8 -0.000174645 0.000461709 -0.000233399 18 1 0.000316477 -0.000370288 0.000112651 19 8 0.000498510 0.000103275 -0.000356988 20 8 -0.000513305 0.000532202 0.000260810 ------------------------------------------------------------------- Cartesian Forces: Max 0.000532202 RMS 0.000183349 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001840994 RMS 0.000239698 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 6 5 7 8 9 DE= -1.53D-06 DEPred=-2.31D-05 R= 6.61D-02 Trust test= 6.61D-02 RLast= 6.98D-02 DXMaxT set to 6.31D-02 ITU= -1 1 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00363 0.00412 0.00433 0.00501 0.00665 Eigenvalues --- 0.01840 0.03111 0.03714 0.04305 0.04492 Eigenvalues --- 0.04720 0.05113 0.05463 0.05604 0.05674 Eigenvalues --- 0.05696 0.05868 0.07656 0.08244 0.08278 Eigenvalues --- 0.12318 0.15875 0.15991 0.16000 0.16000 Eigenvalues --- 0.16010 0.16049 0.17450 0.18589 0.19337 Eigenvalues --- 0.21042 0.21319 0.23551 0.28075 0.28797 Eigenvalues --- 0.29500 0.30325 0.32024 0.33086 0.33702 Eigenvalues --- 0.34018 0.34074 0.34153 0.34192 0.34283 Eigenvalues --- 0.34297 0.34333 0.34345 0.35441 0.37449 Eigenvalues --- 0.44257 0.45678 0.51783 0.60668 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 RFO step: Lambda=-9.89755568D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.46784 0.44391 0.08825 Iteration 1 RMS(Cart)= 0.01014563 RMS(Int)= 0.00004802 Iteration 2 RMS(Cart)= 0.00005714 RMS(Int)= 0.00000055 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000055 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06065 -0.00008 -0.00003 -0.00011 -0.00014 2.06051 R2 2.05762 -0.00012 -0.00010 -0.00010 -0.00020 2.05742 R3 2.05702 -0.00003 0.00002 -0.00009 -0.00007 2.05695 R4 2.86698 0.00006 0.00073 -0.00061 0.00012 2.86710 R5 2.06844 -0.00004 0.00015 -0.00022 -0.00007 2.06837 R6 2.88801 0.00015 0.00087 -0.00078 0.00009 2.88811 R7 2.68895 0.00016 0.00005 0.00032 0.00037 2.68933 R8 2.05950 -0.00018 -0.00005 -0.00022 -0.00028 2.05923 R9 2.06133 -0.00009 0.00002 -0.00018 -0.00016 2.06117 R10 2.88662 0.00037 0.00092 -0.00057 0.00035 2.88697 R11 2.06007 -0.00013 -0.00007 -0.00012 -0.00019 2.05988 R12 2.85339 0.00018 0.00093 -0.00062 0.00032 2.85370 R13 2.76959 0.00044 0.00082 -0.00061 0.00021 2.76980 R14 2.06019 -0.00009 -0.00003 -0.00014 -0.00017 2.06002 R15 2.05943 -0.00002 0.00003 -0.00007 -0.00004 2.05940 R16 2.05711 -0.00005 0.00001 -0.00011 -0.00010 2.05702 R17 2.68976 0.00001 0.00012 0.00004 0.00015 2.68991 R18 1.83454 -0.00041 -0.00026 -0.00017 -0.00043 1.83411 R19 2.45168 0.00020 -0.00034 0.00031 -0.00003 2.45165 A1 1.89563 0.00001 -0.00022 0.00015 -0.00007 1.89556 A2 1.89654 -0.00004 -0.00026 0.00017 -0.00009 1.89645 A3 1.92418 0.00001 0.00014 -0.00010 0.00004 1.92422 A4 1.89550 -0.00001 -0.00016 0.00013 -0.00003 1.89547 A5 1.92785 -0.00006 0.00000 -0.00018 -0.00019 1.92766 A6 1.92344 0.00009 0.00049 -0.00015 0.00033 1.92378 A7 1.91383 -0.00005 -0.00085 0.00018 -0.00068 1.91316 A8 1.96018 0.00016 0.00048 0.00014 0.00062 1.96080 A9 1.96057 -0.00006 0.00049 0.00005 0.00054 1.96111 A10 1.91095 -0.00012 -0.00105 0.00018 -0.00087 1.91007 A11 1.76360 0.00000 -0.00001 -0.00025 -0.00026 1.76334 A12 1.94442 0.00005 0.00078 -0.00032 0.00047 1.94489 A13 1.89243 -0.00005 0.00055 -0.00061 -0.00006 1.89238 A14 1.90275 -0.00018 -0.00129 0.00092 -0.00037 1.90239 A15 1.96488 0.00028 0.00143 -0.00117 0.00026 1.96514 A16 1.86524 0.00005 -0.00044 0.00043 -0.00001 1.86523 A17 1.91026 -0.00002 0.00036 -0.00008 0.00028 1.91054 A18 1.92532 -0.00009 -0.00070 0.00058 -0.00012 1.92521 A19 1.91747 0.00005 -0.00003 -0.00016 -0.00019 1.91728 A20 1.99934 -0.00030 -0.00003 -0.00030 -0.00033 1.99901 A21 1.92656 0.00045 0.00105 -0.00006 0.00099 1.92754 A22 1.94110 0.00007 -0.00057 0.00006 -0.00051 1.94059 A23 1.82861 -0.00010 -0.00088 0.00039 -0.00049 1.82812 A24 1.84176 -0.00014 0.00043 0.00015 0.00058 1.84234 A25 1.93397 -0.00006 -0.00036 0.00007 -0.00029 1.93368 A26 1.90099 0.00013 0.00081 -0.00031 0.00050 1.90150 A27 1.94367 0.00003 0.00018 -0.00006 0.00011 1.94379 A28 1.88913 -0.00004 -0.00024 0.00010 -0.00014 1.88898 A29 1.90243 0.00000 -0.00014 0.00008 -0.00006 1.90237 A30 1.89239 -0.00006 -0.00026 0.00013 -0.00012 1.89226 A31 1.90688 0.00035 0.00143 0.00040 0.00182 1.90870 A32 1.77095 -0.00020 0.00164 -0.00018 0.00146 1.77242 A33 1.96066 0.00184 0.00342 -0.00089 0.00253 1.96319 D1 -1.08344 0.00000 0.00070 0.00031 0.00102 -1.08242 D2 1.04535 -0.00008 -0.00091 0.00076 -0.00015 1.04520 D3 -3.02968 0.00007 0.00094 0.00049 0.00143 -3.02825 D4 3.10458 0.00002 0.00089 0.00031 0.00120 3.10578 D5 -1.04982 -0.00006 -0.00072 0.00075 0.00003 -1.04978 D6 1.15834 0.00009 0.00113 0.00048 0.00161 1.15995 D7 1.01005 0.00002 0.00078 0.00036 0.00114 1.01119 D8 3.13884 -0.00007 -0.00084 0.00081 -0.00003 3.13881 D9 -0.93619 0.00008 0.00102 0.00054 0.00156 -0.93464 D10 1.02038 -0.00004 -0.00654 -0.00270 -0.00925 1.01114 D11 -1.00425 0.00002 -0.00562 -0.00338 -0.00900 -1.01326 D12 3.13648 0.00007 -0.00478 -0.00398 -0.00877 3.12772 D13 -3.13237 -0.00009 -0.00805 -0.00226 -0.01031 3.14051 D14 1.12618 -0.00002 -0.00713 -0.00293 -0.01006 1.11612 D15 -1.01627 0.00003 -0.00628 -0.00354 -0.00982 -1.02609 D16 -1.19644 -0.00013 -0.00823 -0.00263 -0.01085 -1.20730 D17 3.06210 -0.00007 -0.00731 -0.00330 -0.01061 3.05150 D18 0.91965 -0.00002 -0.00646 -0.00391 -0.01037 0.90928 D19 -1.11903 0.00000 -0.00178 0.00214 0.00037 -1.11867 D20 3.12582 0.00008 -0.00099 0.00206 0.00107 3.12689 D21 1.09759 0.00021 -0.00010 0.00212 0.00201 1.09960 D22 -0.24909 -0.00006 -0.00758 -0.00205 -0.00962 -0.25872 D23 1.95041 -0.00017 -0.00840 -0.00233 -0.01073 1.93968 D24 -2.25713 -0.00023 -0.00710 -0.00239 -0.00949 -2.26661 D25 1.85681 0.00004 -0.00568 -0.00365 -0.00933 1.84748 D26 -2.22688 -0.00006 -0.00650 -0.00393 -0.01043 -2.23731 D27 -0.15123 -0.00012 -0.00520 -0.00399 -0.00919 -0.16042 D28 -2.37882 0.00004 -0.00641 -0.00284 -0.00925 -2.38807 D29 -0.17933 -0.00007 -0.00723 -0.00312 -0.01035 -0.18968 D30 1.89633 -0.00012 -0.00593 -0.00318 -0.00911 1.88722 D31 1.02805 0.00014 0.00015 0.00080 0.00095 1.02900 D32 -1.04819 0.00014 0.00016 0.00082 0.00099 -1.04720 D33 -3.13436 0.00012 -0.00015 0.00090 0.00075 -3.13361 D34 -3.06797 0.00002 -0.00039 0.00039 0.00000 -3.06797 D35 1.13898 0.00002 -0.00038 0.00042 0.00003 1.13901 D36 -0.94719 0.00000 -0.00070 0.00049 -0.00021 -0.94740 D37 -1.09469 -0.00014 -0.00145 0.00096 -0.00050 -1.09519 D38 3.11226 -0.00014 -0.00144 0.00098 -0.00046 3.11180 D39 1.02609 -0.00016 -0.00175 0.00106 -0.00070 1.02539 D40 1.14968 0.00021 -0.00210 0.00393 0.00183 1.15151 D41 -0.91362 -0.00001 -0.00209 0.00393 0.00184 -0.91178 D42 -2.96431 0.00002 -0.00124 0.00361 0.00238 -2.96194 D43 -1.63739 0.00048 0.01282 0.00540 0.01822 -1.61916 Item Value Threshold Converged? Maximum Force 0.001841 0.000450 NO RMS Force 0.000240 0.000300 YES Maximum Displacement 0.039954 0.001800 NO RMS Displacement 0.010148 0.001200 NO Predicted change in Energy=-1.381716D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.400332 -2.013950 1.057471 2 6 0 2.497632 -1.042737 0.571469 3 1 0 2.637403 -0.282865 1.338550 4 1 0 3.379850 -1.059096 -0.065902 5 6 0 1.260220 -0.741939 -0.253298 6 1 0 1.153117 -1.492831 -1.042410 7 6 0 -0.010421 -0.711189 0.595400 8 1 0 0.114292 0.039749 1.375127 9 1 0 -0.125466 -1.672657 1.097417 10 6 0 -1.257501 -0.389587 -0.226355 11 1 0 -0.967540 0.009411 -1.198424 12 6 0 -2.224434 -1.539980 -0.374945 13 1 0 -2.567419 -1.885631 0.600371 14 1 0 -1.716786 -2.367154 -0.870636 15 1 0 -3.087897 -1.257469 -0.974535 16 8 0 1.399229 0.445873 -1.024712 17 8 0 1.534034 1.562264 -0.151970 18 1 0 0.612503 1.854675 -0.066665 19 8 0 -2.023239 0.688420 0.405999 20 8 0 -1.383912 1.817313 0.405624 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090376 0.000000 3 H 1.769707 1.088740 0.000000 4 H 1.770075 1.088493 1.768119 0.000000 5 C 2.153134 1.517204 2.154382 2.151404 0.000000 6 H 2.497321 2.148234 3.055502 2.469825 1.094535 7 C 2.778925 2.529985 2.783291 3.471641 1.528320 8 H 3.089428 2.738239 2.543916 3.734688 2.139148 9 H 2.549065 2.748465 3.102115 3.743929 2.147276 10 C 4.203154 3.894117 4.198880 4.688178 2.542399 11 H 4.530520 4.030751 4.417836 4.617804 2.533910 12 C 4.864661 4.841576 5.306022 5.633361 3.576937 13 H 4.990386 5.134788 5.495811 6.041282 4.085046 14 H 4.559936 4.647049 5.308835 5.322998 3.447462 15 H 5.901014 5.799514 6.251342 6.534272 4.437575 16 O 3.374673 2.443408 2.765708 2.665916 1.423130 17 O 3.873309 2.870176 2.616022 3.207175 2.322626 18 H 4.407524 3.515098 3.262503 4.018490 2.682679 19 O 5.224481 4.843816 4.851251 5.698234 3.641662 20 O 5.424388 4.824290 4.631639 5.584755 3.738366 6 7 8 9 10 6 H 0.000000 7 C 2.155738 0.000000 8 H 3.045069 1.089696 0.000000 9 H 2.499194 1.090724 1.751269 0.000000 10 C 2.773837 1.527716 2.151950 2.163365 0.000000 11 H 2.603508 2.157115 2.791854 2.968052 1.090044 12 C 3.443194 2.555449 3.320834 2.567318 1.510114 13 H 4.086001 2.813819 3.391004 2.501109 2.153488 14 H 3.005044 2.793414 3.766893 2.624473 2.129980 15 H 4.248082 3.497710 4.178241 3.638869 2.159477 16 O 1.954343 2.439399 2.752313 3.363971 2.897168 17 O 3.204932 2.848244 2.581811 3.844428 3.407040 18 H 3.528475 2.722136 2.370851 3.787051 2.925598 19 O 4.116428 2.458905 2.434958 3.107135 1.465716 20 O 4.414790 2.883716 2.518786 3.773878 2.299083 11 12 13 14 15 11 H 0.000000 12 C 2.158359 0.000000 13 H 3.063733 1.090117 0.000000 14 H 2.513339 1.089786 1.766155 0.000000 15 H 2.480126 1.088526 1.773644 1.766958 0.000000 16 O 2.412938 4.182911 4.879662 4.200763 4.799811 17 O 3.124787 4.878496 5.410722 5.150208 5.476290 18 H 2.680003 4.434742 4.954466 4.888333 4.919616 19 O 2.037088 2.369836 2.638115 3.325694 2.612633 20 O 2.452518 3.547842 3.892353 4.387415 3.776597 16 17 18 19 20 16 O 0.000000 17 O 1.423440 0.000000 18 H 1.876570 0.970567 0.000000 19 O 3.717399 3.705284 2.920736 0.000000 20 O 3.416516 2.981673 2.051860 1.297358 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 -2.420033 -1.958952 -1.108426 2 6 0 -2.509689 -0.992300 -0.611972 3 1 0 -2.629116 -0.221440 -1.371489 4 1 0 -3.399954 -1.003657 0.014221 5 6 0 -1.278569 -0.719014 0.231573 6 1 0 -1.191954 -1.480691 1.012823 7 6 0 0.002896 -0.696294 -0.600949 8 1 0 -0.101443 0.065569 -1.373033 9 1 0 0.110632 -1.653265 -1.113079 10 6 0 1.244013 -0.402309 0.239954 11 1 0 0.947575 -0.010809 1.213118 12 6 0 2.192681 -1.568062 0.386565 13 1 0 2.542927 -1.906942 -0.588546 14 1 0 1.667249 -2.393750 0.865932 15 1 0 3.052476 -1.305046 1.000131 16 8 0 -1.410440 0.461398 1.015497 17 8 0 -1.518549 1.589902 0.154699 18 1 0 -0.591988 1.870135 0.084308 19 8 0 2.032740 0.672114 -0.369842 20 8 0 1.409453 1.809926 -0.363727 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2328113 1.1806669 0.8916485 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 508.1916151094 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 508.1791074879 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.40D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-r040.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.001195 0.000384 0.002130 Ang= -0.28 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.867919020 A.U. after 15 cycles NFock= 15 Conv=0.52D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000005172 0.000021884 -0.000014044 2 6 0.000012241 0.000009250 -0.000033039 3 1 -0.000006366 -0.000024509 -0.000022043 4 1 -0.000010428 -0.000003640 0.000020582 5 6 0.000010818 -0.000100458 0.000050609 6 1 0.000021527 0.000018828 -0.000002068 7 6 -0.000004545 0.000036019 0.000035996 8 1 0.000011554 0.000011101 -0.000019427 9 1 -0.000003044 0.000036073 -0.000014535 10 6 -0.000137258 0.000031967 -0.000008665 11 1 -0.000013327 -0.000009039 0.000070398 12 6 0.000006226 -0.000046048 -0.000030737 13 1 0.000005851 0.000009250 -0.000024815 14 1 -0.000017901 -0.000003130 0.000009818 15 1 0.000017016 -0.000015722 0.000006713 16 8 0.000074761 0.000000496 -0.000060694 17 8 -0.000111723 0.000023239 0.000018151 18 1 0.000058209 -0.000004955 0.000036839 19 8 0.000058669 -0.000097226 -0.000018252 20 8 0.000032891 0.000106622 -0.000000788 ------------------------------------------------------------------- Cartesian Forces: Max 0.000137258 RMS 0.000041860 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000108453 RMS 0.000029587 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 6 5 7 8 9 10 DE= -1.36D-05 DEPred=-1.38D-05 R= 9.85D-01 TightC=F SS= 1.41D+00 RLast= 4.61D-02 DXNew= 1.0607D-01 1.3816D-01 Trust test= 9.85D-01 RLast= 4.61D-02 DXMaxT set to 1.06D-01 ITU= 1 -1 1 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00342 0.00413 0.00465 0.00504 0.00691 Eigenvalues --- 0.01764 0.03161 0.03703 0.04285 0.04500 Eigenvalues --- 0.04794 0.05150 0.05433 0.05595 0.05672 Eigenvalues --- 0.05693 0.05865 0.07690 0.08259 0.08345 Eigenvalues --- 0.12257 0.15860 0.15991 0.15995 0.16000 Eigenvalues --- 0.16007 0.16071 0.17582 0.18776 0.19494 Eigenvalues --- 0.20977 0.21545 0.23696 0.27884 0.28967 Eigenvalues --- 0.29487 0.30347 0.32118 0.32776 0.33698 Eigenvalues --- 0.34016 0.34076 0.34150 0.34192 0.34282 Eigenvalues --- 0.34291 0.34338 0.34377 0.35774 0.38219 Eigenvalues --- 0.43880 0.46837 0.51580 0.59906 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 RFO step: Lambda=-1.91343892D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.88170 0.04293 0.05410 0.02127 Iteration 1 RMS(Cart)= 0.00135866 RMS(Int)= 0.00000060 Iteration 2 RMS(Cart)= 0.00000139 RMS(Int)= 0.00000008 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06051 -0.00003 0.00001 -0.00009 -0.00008 2.06043 R2 2.05742 -0.00003 0.00000 -0.00010 -0.00010 2.05732 R3 2.05695 -0.00002 0.00001 -0.00007 -0.00007 2.05689 R4 2.86710 -0.00003 0.00009 -0.00024 -0.00014 2.86696 R5 2.06837 -0.00001 0.00003 -0.00009 -0.00006 2.06831 R6 2.88811 0.00004 0.00011 -0.00001 0.00010 2.88820 R7 2.68933 0.00002 -0.00003 0.00012 0.00009 2.68941 R8 2.05923 0.00000 0.00002 -0.00005 -0.00003 2.05919 R9 2.06117 -0.00004 0.00002 -0.00014 -0.00013 2.06104 R10 2.88697 0.00003 0.00009 -0.00004 0.00005 2.88702 R11 2.05988 -0.00007 0.00000 -0.00020 -0.00019 2.05969 R12 2.85370 0.00004 0.00010 -0.00003 0.00007 2.85377 R13 2.76980 -0.00005 0.00008 -0.00032 -0.00024 2.76957 R14 2.06002 -0.00003 0.00001 -0.00009 -0.00008 2.05994 R15 2.05940 -0.00001 0.00000 -0.00004 -0.00004 2.05936 R16 2.05702 -0.00002 0.00001 -0.00008 -0.00007 2.05694 R17 2.68991 0.00004 0.00001 -0.00002 -0.00001 2.68990 R18 1.83411 -0.00005 0.00000 -0.00011 -0.00011 1.83400 R19 2.45165 0.00011 -0.00007 0.00019 0.00012 2.45178 A1 1.89556 0.00000 -0.00003 0.00002 -0.00001 1.89555 A2 1.89645 0.00000 -0.00003 0.00004 0.00001 1.89646 A3 1.92422 -0.00001 0.00002 -0.00012 -0.00010 1.92411 A4 1.89547 0.00000 -0.00002 0.00003 0.00001 1.89548 A5 1.92766 0.00000 0.00002 -0.00005 -0.00003 1.92763 A6 1.92378 0.00002 0.00004 0.00009 0.00013 1.92391 A7 1.91316 -0.00003 -0.00006 -0.00005 -0.00011 1.91305 A8 1.96080 0.00003 0.00000 0.00003 0.00003 1.96083 A9 1.96111 0.00000 0.00002 -0.00013 -0.00011 1.96099 A10 1.91007 0.00003 -0.00008 0.00045 0.00037 1.91045 A11 1.76334 0.00002 0.00005 0.00000 0.00005 1.76339 A12 1.94489 -0.00004 0.00007 -0.00028 -0.00021 1.94468 A13 1.89238 -0.00003 0.00008 -0.00026 -0.00019 1.89219 A14 1.90239 -0.00001 -0.00014 0.00018 0.00004 1.90243 A15 1.96514 0.00006 0.00018 0.00001 0.00018 1.96533 A16 1.86523 0.00001 -0.00006 0.00010 0.00003 1.86526 A17 1.91054 0.00000 0.00003 0.00001 0.00004 1.91058 A18 1.92521 -0.00003 -0.00009 -0.00003 -0.00012 1.92509 A19 1.91728 0.00001 0.00001 -0.00021 -0.00020 1.91708 A20 1.99901 -0.00002 0.00004 -0.00006 -0.00002 1.99899 A21 1.92754 -0.00004 0.00004 -0.00021 -0.00017 1.92737 A22 1.94059 0.00000 -0.00004 0.00002 -0.00002 1.94057 A23 1.82812 -0.00002 -0.00010 -0.00001 -0.00011 1.82801 A24 1.84234 0.00007 0.00004 0.00050 0.00054 1.84288 A25 1.93368 0.00000 -0.00003 0.00001 -0.00002 1.93366 A26 1.90150 0.00002 0.00008 0.00002 0.00010 1.90159 A27 1.94379 0.00001 0.00002 0.00005 0.00007 1.94386 A28 1.88898 -0.00001 -0.00002 -0.00005 -0.00007 1.88892 A29 1.90237 0.00000 -0.00001 -0.00001 -0.00002 1.90235 A30 1.89226 -0.00001 -0.00003 -0.00003 -0.00006 1.89221 A31 1.90870 -0.00011 0.00006 -0.00017 -0.00011 1.90859 A32 1.77242 0.00006 0.00021 0.00020 0.00042 1.77283 A33 1.96319 0.00005 0.00021 -0.00006 0.00015 1.96334 D1 -1.08242 -0.00001 0.00001 -0.00012 -0.00012 -1.08254 D2 1.04520 0.00002 -0.00013 0.00044 0.00030 1.04550 D3 -3.02825 -0.00002 -0.00003 -0.00002 -0.00005 -3.02830 D4 3.10578 -0.00001 0.00002 -0.00004 -0.00002 3.10576 D5 -1.04978 0.00003 -0.00012 0.00052 0.00040 -1.04938 D6 1.15995 -0.00001 -0.00002 0.00007 0.00005 1.16000 D7 1.01119 -0.00001 0.00001 -0.00010 -0.00009 1.01110 D8 3.13881 0.00002 -0.00014 0.00046 0.00033 3.13914 D9 -0.93464 -0.00001 -0.00003 0.00000 -0.00003 -0.93466 D10 1.01114 0.00000 0.00023 0.00156 0.00179 1.01293 D11 -1.01326 0.00000 0.00034 0.00149 0.00183 -1.01143 D12 3.12772 0.00001 0.00044 0.00139 0.00183 3.12954 D13 3.14051 0.00000 0.00010 0.00184 0.00194 -3.14074 D14 1.11612 0.00001 0.00020 0.00177 0.00197 1.11810 D15 -1.02609 0.00002 0.00030 0.00167 0.00197 -1.02412 D16 -1.20730 0.00001 0.00016 0.00194 0.00209 -1.20521 D17 3.05150 0.00002 0.00026 0.00187 0.00213 3.05363 D18 0.90928 0.00002 0.00036 0.00177 0.00213 0.91141 D19 -1.11867 -0.00003 -0.00024 -0.00179 -0.00203 -1.12070 D20 3.12689 -0.00001 -0.00020 -0.00168 -0.00188 3.12501 D21 1.09960 -0.00003 -0.00017 -0.00208 -0.00225 1.09735 D22 -0.25872 0.00000 0.00027 -0.00202 -0.00174 -0.26046 D23 1.93968 -0.00002 0.00026 -0.00221 -0.00195 1.93773 D24 -2.26661 0.00003 0.00037 -0.00177 -0.00140 -2.26801 D25 1.84748 -0.00001 0.00051 -0.00234 -0.00183 1.84564 D26 -2.23731 -0.00002 0.00050 -0.00254 -0.00204 -2.23936 D27 -0.16042 0.00003 0.00060 -0.00209 -0.00149 -0.16191 D28 -2.38807 -0.00001 0.00039 -0.00224 -0.00184 -2.38991 D29 -0.18968 -0.00002 0.00039 -0.00243 -0.00205 -0.19173 D30 1.88722 0.00002 0.00049 -0.00199 -0.00149 1.88572 D31 1.02900 0.00000 -0.00006 0.00085 0.00078 1.02978 D32 -1.04720 0.00000 -0.00007 0.00089 0.00082 -1.04638 D33 -3.13361 0.00000 -0.00009 0.00088 0.00079 -3.13282 D34 -3.06797 0.00000 -0.00005 0.00053 0.00048 -3.06750 D35 1.13901 0.00000 -0.00005 0.00057 0.00051 1.13952 D36 -0.94740 -0.00001 -0.00008 0.00056 0.00048 -0.94692 D37 -1.09519 0.00001 -0.00017 0.00080 0.00063 -1.09456 D38 3.11180 0.00001 -0.00017 0.00084 0.00066 3.11246 D39 1.02539 0.00001 -0.00020 0.00083 0.00063 1.02602 D40 1.15151 0.00000 -0.00046 0.00058 0.00011 1.15163 D41 -0.91178 0.00002 -0.00043 0.00093 0.00050 -0.91128 D42 -2.96194 0.00000 -0.00036 0.00069 0.00033 -2.96160 D43 -1.61916 0.00004 -0.00024 0.00126 0.00102 -1.61814 Item Value Threshold Converged? Maximum Force 0.000108 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.004935 0.001800 NO RMS Displacement 0.001358 0.001200 NO Predicted change in Energy=-3.873236D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.399134 -2.015233 1.056612 2 6 0 2.497358 -1.043969 0.570997 3 1 0 2.637867 -0.284568 1.338335 4 1 0 3.379514 -1.060934 -0.066383 5 6 0 1.260157 -0.741751 -0.253428 6 1 0 1.152401 -1.492236 -1.042794 7 6 0 -0.010334 -0.709683 0.595537 8 1 0 0.114814 0.042361 1.374105 9 1 0 -0.125381 -1.670350 1.098942 10 6 0 -1.257748 -0.389158 -0.226181 11 1 0 -0.967989 0.010061 -1.198105 12 6 0 -2.223540 -1.540533 -0.374989 13 1 0 -2.566760 -1.886164 0.600202 14 1 0 -1.714908 -2.367443 -0.870066 15 1 0 -3.086903 -1.259098 -0.975159 16 8 0 1.400278 0.446292 -1.024368 17 8 0 1.533545 1.562398 -0.151030 18 1 0 0.611900 1.854374 -0.066114 19 8 0 -2.023938 0.688399 0.406103 20 8 0 -1.385471 1.817855 0.405360 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090332 0.000000 3 H 1.769622 1.088687 0.000000 4 H 1.770015 1.088458 1.768054 0.000000 5 C 2.152959 1.517128 2.154254 2.151404 0.000000 6 H 2.497074 2.148063 3.055298 2.469703 1.094504 7 C 2.778955 2.529994 2.783063 3.471684 1.528371 8 H 3.090730 2.738907 2.544398 3.735041 2.139043 9 H 2.548316 2.747697 3.100523 3.743483 2.147304 10 C 4.202674 3.894239 4.199341 4.688392 2.542619 11 H 4.530241 4.031046 4.418431 4.618290 2.534220 12 C 4.862503 4.840283 5.305300 5.632004 3.576168 13 H 4.988494 5.133754 5.495279 6.040158 4.084563 14 H 4.556477 4.644506 5.306794 5.320340 3.445886 15 H 5.898851 5.798349 6.250997 6.532970 4.436832 16 O 3.374507 2.443287 2.765528 2.665866 1.423176 17 O 3.873899 2.871134 2.617063 3.208838 2.322569 18 H 4.407787 3.515858 3.263755 4.019790 2.682385 19 O 5.224592 4.844627 4.852643 5.699184 3.642196 20 O 5.425857 4.826368 4.634423 5.587043 3.739643 6 7 8 9 10 6 H 0.000000 7 C 2.156031 0.000000 8 H 3.045156 1.089679 0.000000 9 H 2.500297 1.090657 1.751224 0.000000 10 C 2.773528 1.527743 2.151988 2.163252 0.000000 11 H 2.603280 2.156916 2.791016 2.968197 1.089942 12 C 3.441696 2.555487 3.321563 2.567410 1.510152 13 H 4.084944 2.814150 3.392488 2.501129 2.153473 14 H 3.002879 2.793159 3.767140 2.624791 2.130070 15 H 4.246248 3.497745 4.178975 3.638906 2.159530 16 O 1.954399 2.439303 2.751045 3.363964 2.898307 17 O 3.204888 2.846625 2.578632 3.842541 3.406690 18 H 3.527867 2.720174 2.367429 3.784788 2.924833 19 O 4.116260 2.458682 2.434883 3.106162 1.465592 20 O 4.415274 2.883681 2.518273 3.773122 2.299143 11 12 13 14 15 11 H 0.000000 12 C 2.158303 0.000000 13 H 3.063600 1.090072 0.000000 14 H 2.513568 1.089766 1.766060 0.000000 15 H 2.479974 1.088488 1.773562 1.766874 0.000000 16 O 2.414367 4.183446 4.880263 4.200631 4.800581 17 O 3.124706 4.877911 5.410122 5.149089 5.476182 18 H 2.679355 4.434018 4.953734 4.887138 4.919474 19 O 2.036825 2.370250 2.638315 3.326001 2.613527 20 O 2.452246 3.548249 3.892706 4.387705 3.777346 16 17 18 19 20 16 O 0.000000 17 O 1.423436 0.000000 18 H 1.876828 0.970510 0.000000 19 O 3.718887 3.705395 2.920638 0.000000 20 O 3.418436 2.982529 2.052587 1.297424 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 -2.419977 -1.958879 -1.108029 2 6 0 -2.510067 -0.992205 -0.611794 3 1 0 -2.629769 -0.221593 -1.371445 4 1 0 -3.400329 -1.003810 0.014337 5 6 0 -1.279046 -0.718312 0.231561 6 1 0 -1.192237 -1.479791 1.012940 7 6 0 0.002363 -0.694798 -0.601119 8 1 0 -0.101947 0.068367 -1.371898 9 1 0 0.109652 -1.650910 -1.114802 10 6 0 1.243898 -0.402720 0.239880 11 1 0 0.947808 -0.011026 1.212958 12 6 0 2.190771 -1.569976 0.386527 13 1 0 2.541137 -1.908843 -0.588496 14 1 0 1.663891 -2.395188 0.865077 15 1 0 3.050543 -1.308621 1.000768 16 8 0 -1.411440 0.462275 1.015216 17 8 0 -1.517342 1.590700 0.154046 18 1 0 -0.590524 1.870008 0.084158 19 8 0 2.033687 0.670939 -0.369586 20 8 0 1.411874 1.809629 -0.362912 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2324721 1.1805657 0.8914539 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 508.1760126697 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 508.1635048914 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.40D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-r040.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000052 0.000080 0.000301 Ang= -0.04 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.867919332 A.U. after 13 cycles NFock= 13 Conv=0.55D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000003573 -0.000004975 0.000005131 2 6 0.000004419 0.000005989 -0.000005174 3 1 0.000004167 0.000003812 0.000008714 4 1 -0.000000504 -0.000001165 -0.000000488 5 6 -0.000028862 -0.000052077 0.000052531 6 1 -0.000006413 0.000003477 -0.000009147 7 6 0.000008750 -0.000022250 0.000007295 8 1 0.000013162 0.000000385 -0.000014812 9 1 -0.000001457 -0.000004355 0.000007898 10 6 -0.000010173 0.000037613 -0.000005893 11 1 0.000005002 0.000005281 -0.000009145 12 6 0.000006325 0.000008534 -0.000007360 13 1 -0.000002400 0.000000980 0.000004146 14 1 0.000003447 0.000000755 0.000002314 15 1 -0.000002534 -0.000002016 -0.000004362 16 8 -0.000010334 0.000029174 -0.000049495 17 8 0.000008790 0.000022780 0.000016803 18 1 0.000000034 0.000003457 -0.000000410 19 8 -0.000032488 -0.000052486 0.000018449 20 8 0.000037495 0.000017085 -0.000016996 ------------------------------------------------------------------- Cartesian Forces: Max 0.000052531 RMS 0.000018331 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000071739 RMS 0.000013556 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 6 5 7 8 9 10 11 DE= -3.11D-07 DEPred=-3.87D-07 R= 8.04D-01 Trust test= 8.04D-01 RLast= 9.10D-03 DXMaxT set to 1.06D-01 ITU= 0 1 -1 1 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00278 0.00414 0.00488 0.00507 0.00696 Eigenvalues --- 0.01941 0.03192 0.03672 0.04227 0.04513 Eigenvalues --- 0.04844 0.05172 0.05433 0.05601 0.05677 Eigenvalues --- 0.05693 0.05863 0.07776 0.08240 0.08383 Eigenvalues --- 0.12194 0.15848 0.15988 0.15996 0.16006 Eigenvalues --- 0.16035 0.16076 0.17512 0.19167 0.19863 Eigenvalues --- 0.21361 0.21701 0.23714 0.28275 0.28846 Eigenvalues --- 0.29555 0.30442 0.31915 0.32525 0.33701 Eigenvalues --- 0.34013 0.34084 0.34158 0.34192 0.34283 Eigenvalues --- 0.34289 0.34342 0.34544 0.35707 0.38495 Eigenvalues --- 0.45107 0.46930 0.51274 0.59954 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-3.27840927D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.02000 0.06697 -0.03308 -0.04457 -0.00932 Iteration 1 RMS(Cart)= 0.00059255 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06043 0.00001 -0.00001 0.00003 0.00002 2.06044 R2 2.05732 0.00001 -0.00001 0.00004 0.00003 2.05735 R3 2.05689 0.00000 -0.00001 0.00001 0.00000 2.05689 R4 2.86696 0.00001 -0.00007 0.00010 0.00003 2.86699 R5 2.06831 0.00000 -0.00002 0.00003 0.00001 2.06832 R6 2.88820 -0.00003 -0.00008 0.00000 -0.00008 2.88813 R7 2.68941 0.00006 0.00003 0.00017 0.00020 2.68961 R8 2.05919 -0.00001 -0.00002 0.00000 -0.00002 2.05917 R9 2.06104 0.00001 -0.00002 0.00003 0.00001 2.06105 R10 2.88702 0.00001 -0.00006 0.00013 0.00007 2.88708 R11 2.05969 0.00001 -0.00001 0.00002 0.00001 2.05970 R12 2.85377 -0.00001 -0.00007 0.00006 -0.00001 2.85376 R13 2.76957 -0.00003 -0.00007 -0.00008 -0.00015 2.76941 R14 2.05994 0.00000 -0.00001 0.00002 0.00001 2.05995 R15 2.05936 0.00000 -0.00001 0.00001 0.00001 2.05937 R16 2.05694 0.00000 -0.00001 0.00002 0.00001 2.05695 R17 2.68990 0.00003 0.00000 0.00007 0.00007 2.68997 R18 1.83400 0.00000 -0.00001 0.00002 0.00001 1.83401 R19 2.45178 0.00003 0.00004 0.00008 0.00012 2.45189 A1 1.89555 -0.00001 0.00002 -0.00005 -0.00003 1.89552 A2 1.89646 0.00000 0.00002 -0.00003 -0.00001 1.89644 A3 1.92411 0.00001 -0.00001 0.00004 0.00003 1.92414 A4 1.89548 0.00000 0.00001 -0.00003 -0.00001 1.89546 A5 1.92763 0.00000 -0.00002 0.00005 0.00003 1.92766 A6 1.92391 0.00000 -0.00002 0.00002 0.00000 1.92391 A7 1.91305 0.00000 0.00003 0.00008 0.00011 1.91316 A8 1.96083 0.00001 0.00001 0.00008 0.00008 1.96092 A9 1.96099 0.00000 -0.00001 -0.00005 -0.00005 1.96094 A10 1.91045 -0.00001 0.00004 0.00004 0.00008 1.91052 A11 1.76339 0.00000 -0.00002 -0.00007 -0.00009 1.76331 A12 1.94468 -0.00001 -0.00004 -0.00009 -0.00014 1.94454 A13 1.89219 0.00000 -0.00006 -0.00019 -0.00026 1.89193 A14 1.90243 0.00001 0.00010 0.00010 0.00020 1.90263 A15 1.96533 -0.00003 -0.00012 -0.00005 -0.00017 1.96515 A16 1.86526 0.00000 0.00004 0.00004 0.00008 1.86534 A17 1.91058 0.00001 -0.00001 0.00000 -0.00001 1.91057 A18 1.92509 0.00001 0.00006 0.00010 0.00016 1.92525 A19 1.91708 0.00000 -0.00002 -0.00006 -0.00007 1.91700 A20 1.99899 0.00000 -0.00003 0.00000 -0.00003 1.99896 A21 1.92737 -0.00001 -0.00002 -0.00006 -0.00008 1.92729 A22 1.94057 0.00000 0.00001 -0.00004 -0.00002 1.94055 A23 1.82801 0.00000 0.00005 0.00000 0.00004 1.82805 A24 1.84288 0.00001 0.00002 0.00016 0.00018 1.84305 A25 1.93366 0.00000 0.00001 0.00000 0.00001 1.93367 A26 1.90159 -0.00001 -0.00004 -0.00001 -0.00005 1.90154 A27 1.94386 0.00001 -0.00001 0.00007 0.00007 1.94392 A28 1.88892 0.00000 0.00001 -0.00003 -0.00002 1.88890 A29 1.90235 0.00000 0.00001 -0.00001 0.00000 1.90235 A30 1.89221 0.00000 0.00001 -0.00002 -0.00001 1.89220 A31 1.90859 0.00001 0.00001 0.00000 0.00000 1.90860 A32 1.77283 0.00000 -0.00004 0.00008 0.00004 1.77288 A33 1.96334 -0.00007 -0.00012 -0.00016 -0.00028 1.96306 D1 -1.08254 0.00000 0.00001 -0.00012 -0.00010 -1.08264 D2 1.04550 0.00000 0.00009 0.00004 0.00013 1.04563 D3 -3.02830 0.00000 0.00003 -0.00006 -0.00003 -3.02833 D4 3.10576 0.00000 0.00001 -0.00011 -0.00010 3.10566 D5 -1.04938 0.00000 0.00008 0.00005 0.00013 -1.04925 D6 1.16000 0.00000 0.00003 -0.00006 -0.00003 1.15997 D7 1.01110 0.00000 0.00002 -0.00012 -0.00010 1.01099 D8 3.13914 0.00000 0.00009 0.00004 0.00013 3.13927 D9 -0.93466 0.00000 0.00003 -0.00006 -0.00003 -0.93470 D10 1.01293 0.00000 -0.00011 0.00002 -0.00009 1.01284 D11 -1.01143 0.00000 -0.00018 0.00003 -0.00015 -1.01158 D12 3.12954 -0.00001 -0.00025 -0.00014 -0.00039 3.12916 D13 -3.14074 0.00001 -0.00004 0.00021 0.00016 -3.14057 D14 1.11810 0.00001 -0.00011 0.00021 0.00010 1.11819 D15 -1.02412 0.00000 -0.00018 0.00004 -0.00014 -1.02426 D16 -1.20521 0.00000 -0.00007 0.00010 0.00003 -1.20518 D17 3.05363 0.00000 -0.00014 0.00010 -0.00004 3.05359 D18 0.91141 -0.00001 -0.00021 -0.00006 -0.00027 0.91114 D19 -1.12070 0.00000 0.00017 -0.00004 0.00013 -1.12057 D20 3.12501 0.00000 0.00015 -0.00008 0.00007 3.12508 D21 1.09735 0.00001 0.00014 -0.00005 0.00009 1.09744 D22 -0.26046 0.00001 -0.00011 -0.00071 -0.00083 -0.26129 D23 1.93773 0.00000 -0.00013 -0.00081 -0.00094 1.93679 D24 -2.26801 0.00001 -0.00015 -0.00064 -0.00079 -2.26880 D25 1.84564 -0.00001 -0.00028 -0.00099 -0.00127 1.84437 D26 -2.23936 -0.00001 -0.00030 -0.00109 -0.00138 -2.24074 D27 -0.16191 -0.00001 -0.00031 -0.00092 -0.00123 -0.16314 D28 -2.38991 0.00000 -0.00020 -0.00088 -0.00108 -2.39100 D29 -0.19173 0.00000 -0.00022 -0.00098 -0.00120 -0.19292 D30 1.88572 0.00000 -0.00023 -0.00081 -0.00104 1.88468 D31 1.02978 0.00000 0.00008 0.00048 0.00056 1.03034 D32 -1.04638 0.00000 0.00008 0.00052 0.00061 -1.04578 D33 -3.13282 0.00000 0.00009 0.00052 0.00061 -3.13221 D34 -3.06750 0.00000 0.00005 0.00037 0.00042 -3.06708 D35 1.13952 0.00000 0.00005 0.00042 0.00047 1.13999 D36 -0.94692 0.00000 0.00006 0.00041 0.00047 -0.94645 D37 -1.09456 0.00000 0.00012 0.00044 0.00055 -1.09401 D38 3.11246 0.00001 0.00012 0.00048 0.00060 3.11306 D39 1.02602 0.00001 0.00013 0.00047 0.00060 1.02662 D40 1.15163 0.00000 0.00037 0.00046 0.00083 1.15246 D41 -0.91128 0.00001 0.00038 0.00056 0.00094 -0.91034 D42 -2.96160 0.00000 0.00033 0.00053 0.00087 -2.96074 D43 -1.61814 0.00000 0.00030 -0.00040 -0.00010 -1.61824 Item Value Threshold Converged? Maximum Force 0.000072 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.001704 0.001800 YES RMS Displacement 0.000593 0.001200 YES Predicted change in Energy=-5.531970D-08 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) 1.5171 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0945 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5284 -DE/DX = 0.0 ! ! R7 R(5,16) 1.4232 -DE/DX = 0.0001 ! ! R8 R(7,8) 1.0897 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0907 -DE/DX = 0.0 ! ! R10 R(7,10) 1.5277 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0899 -DE/DX = 0.0 ! ! R12 R(10,12) 1.5102 -DE/DX = 0.0 ! ! R13 R(10,19) 1.4656 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0901 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0898 -DE/DX = 0.0 ! ! R16 R(12,15) 1.0885 -DE/DX = 0.0 ! ! R17 R(16,17) 1.4234 -DE/DX = 0.0 ! ! R18 R(17,18) 0.9705 -DE/DX = 0.0 ! ! R19 R(19,20) 1.2974 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.6069 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.659 -DE/DX = 0.0 ! ! A3 A(1,2,5) 110.2436 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.6027 -DE/DX = 0.0 ! ! A5 A(3,2,5) 110.445 -DE/DX = 0.0 ! ! A6 A(4,2,5) 110.2317 -DE/DX = 0.0 ! ! A7 A(2,5,6) 109.6096 -DE/DX = 0.0 ! ! A8 A(2,5,7) 112.3475 -DE/DX = 0.0 ! ! A9 A(2,5,16) 112.3566 -DE/DX = 0.0 ! ! A10 A(6,5,7) 109.4605 -DE/DX = 0.0 ! ! A11 A(6,5,16) 101.0351 -DE/DX = 0.0 ! ! A12 A(7,5,16) 111.4217 -DE/DX = 0.0 ! ! A13 A(5,7,8) 108.4145 -DE/DX = 0.0 ! ! A14 A(5,7,9) 109.0012 -DE/DX = 0.0 ! ! A15 A(5,7,10) 112.6049 -DE/DX = 0.0 ! ! A16 A(8,7,9) 106.8716 -DE/DX = 0.0 ! ! A17 A(8,7,10) 109.4679 -DE/DX = 0.0 ! ! A18 A(9,7,10) 110.2994 -DE/DX = 0.0 ! ! A19 A(7,10,11) 109.8405 -DE/DX = 0.0 ! ! A20 A(7,10,12) 114.5335 -DE/DX = 0.0 ! ! A21 A(7,10,19) 110.4303 -DE/DX = 0.0 ! ! A22 A(11,10,12) 111.1866 -DE/DX = 0.0 ! ! A23 A(11,10,19) 104.7373 -DE/DX = 0.0 ! ! A24 A(12,10,19) 105.589 -DE/DX = 0.0 ! ! A25 A(10,12,13) 110.7905 -DE/DX = 0.0 ! ! A26 A(10,12,14) 108.9533 -DE/DX = 0.0 ! ! A27 A(10,12,15) 111.3747 -DE/DX = 0.0 ! ! A28 A(13,12,14) 108.227 -DE/DX = 0.0 ! ! A29 A(13,12,15) 108.9966 -DE/DX = 0.0 ! ! A30 A(14,12,15) 108.4154 -DE/DX = 0.0 ! ! A31 A(5,16,17) 109.3542 -DE/DX = 0.0 ! ! A32 A(16,17,18) 101.5759 -DE/DX = 0.0 ! ! A33 A(10,19,20) 112.4911 -DE/DX = -0.0001 ! ! D1 D(1,2,5,6) -62.0249 -DE/DX = 0.0 ! ! D2 D(1,2,5,7) 59.9029 -DE/DX = 0.0 ! ! D3 D(1,2,5,16) -173.5088 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) 177.9469 -DE/DX = 0.0 ! ! D5 D(3,2,5,7) -60.1252 -DE/DX = 0.0 ! ! D6 D(3,2,5,16) 66.4631 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 57.9316 -DE/DX = 0.0 ! ! D8 D(4,2,5,7) 179.8595 -DE/DX = 0.0 ! ! D9 D(4,2,5,16) -53.5522 -DE/DX = 0.0 ! ! D10 D(2,5,7,8) 58.0365 -DE/DX = 0.0 ! ! D11 D(2,5,7,9) -57.9505 -DE/DX = 0.0 ! ! D12 D(2,5,7,10) 179.3096 -DE/DX = 0.0 ! ! D13 D(6,5,7,8) -179.9509 -DE/DX = 0.0 ! ! D14 D(6,5,7,9) 64.0621 -DE/DX = 0.0 ! ! D15 D(6,5,7,10) -58.6778 -DE/DX = 0.0 ! ! D16 D(16,5,7,8) -69.0532 -DE/DX = 0.0 ! ! D17 D(16,5,7,9) 174.9598 -DE/DX = 0.0 ! ! D18 D(16,5,7,10) 52.2199 -DE/DX = 0.0 ! ! D19 D(2,5,16,17) -64.2111 -DE/DX = 0.0 ! ! D20 D(6,5,16,17) 179.0498 -DE/DX = 0.0 ! ! D21 D(7,5,16,17) 62.8736 -DE/DX = 0.0 ! ! D22 D(5,7,10,11) -14.9232 -DE/DX = 0.0 ! ! D23 D(5,7,10,12) 111.0235 -DE/DX = 0.0 ! ! D24 D(5,7,10,19) -129.9473 -DE/DX = 0.0 ! ! D25 D(8,7,10,11) 105.7476 -DE/DX = 0.0 ! ! D26 D(8,7,10,12) -128.3057 -DE/DX = 0.0 ! ! D27 D(8,7,10,19) -9.2765 -DE/DX = 0.0 ! ! D28 D(9,7,10,11) -136.9319 -DE/DX = 0.0 ! ! D29 D(9,7,10,12) -10.9852 -DE/DX = 0.0 ! ! D30 D(9,7,10,19) 108.044 -DE/DX = 0.0 ! ! D31 D(7,10,12,13) 59.0023 -DE/DX = 0.0 ! ! D32 D(7,10,12,14) -59.9534 -DE/DX = 0.0 ! ! D33 D(7,10,12,15) -179.4975 -DE/DX = 0.0 ! ! D34 D(11,10,12,13) -175.7546 -DE/DX = 0.0 ! ! D35 D(11,10,12,14) 65.2897 -DE/DX = 0.0 ! ! D36 D(11,10,12,15) -54.2544 -DE/DX = 0.0 ! ! D37 D(19,10,12,13) -62.7136 -DE/DX = 0.0 ! ! D38 D(19,10,12,14) 178.3307 -DE/DX = 0.0 ! ! D39 D(19,10,12,15) 58.7866 -DE/DX = 0.0 ! ! D40 D(7,10,19,20) 65.9835 -DE/DX = 0.0 ! ! D41 D(11,10,19,20) -52.2125 -DE/DX = 0.0 ! ! D42 D(12,10,19,20) -169.6874 -DE/DX = 0.0 ! ! D43 D(5,16,17,18) -92.7127 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.399134 -2.015233 1.056612 2 6 0 2.497358 -1.043969 0.570997 3 1 0 2.637867 -0.284568 1.338335 4 1 0 3.379514 -1.060934 -0.066383 5 6 0 1.260157 -0.741751 -0.253428 6 1 0 1.152401 -1.492236 -1.042794 7 6 0 -0.010334 -0.709683 0.595537 8 1 0 0.114814 0.042361 1.374105 9 1 0 -0.125381 -1.670350 1.098942 10 6 0 -1.257748 -0.389158 -0.226181 11 1 0 -0.967989 0.010061 -1.198105 12 6 0 -2.223540 -1.540533 -0.374989 13 1 0 -2.566760 -1.886164 0.600202 14 1 0 -1.714908 -2.367443 -0.870066 15 1 0 -3.086903 -1.259098 -0.975159 16 8 0 1.400278 0.446292 -1.024368 17 8 0 1.533545 1.562398 -0.151030 18 1 0 0.611900 1.854374 -0.066114 19 8 0 -2.023938 0.688399 0.406103 20 8 0 -1.385471 1.817855 0.405360 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090332 0.000000 3 H 1.769622 1.088687 0.000000 4 H 1.770015 1.088458 1.768054 0.000000 5 C 2.152959 1.517128 2.154254 2.151404 0.000000 6 H 2.497074 2.148063 3.055298 2.469703 1.094504 7 C 2.778955 2.529994 2.783063 3.471684 1.528371 8 H 3.090730 2.738907 2.544398 3.735041 2.139043 9 H 2.548316 2.747697 3.100523 3.743483 2.147304 10 C 4.202674 3.894239 4.199341 4.688392 2.542619 11 H 4.530241 4.031046 4.418431 4.618290 2.534220 12 C 4.862503 4.840283 5.305300 5.632004 3.576168 13 H 4.988494 5.133754 5.495279 6.040158 4.084563 14 H 4.556477 4.644506 5.306794 5.320340 3.445886 15 H 5.898851 5.798349 6.250997 6.532970 4.436832 16 O 3.374507 2.443287 2.765528 2.665866 1.423176 17 O 3.873899 2.871134 2.617063 3.208838 2.322569 18 H 4.407787 3.515858 3.263755 4.019790 2.682385 19 O 5.224592 4.844627 4.852643 5.699184 3.642196 20 O 5.425857 4.826368 4.634423 5.587043 3.739643 6 7 8 9 10 6 H 0.000000 7 C 2.156031 0.000000 8 H 3.045156 1.089679 0.000000 9 H 2.500297 1.090657 1.751224 0.000000 10 C 2.773528 1.527743 2.151988 2.163252 0.000000 11 H 2.603280 2.156916 2.791016 2.968197 1.089942 12 C 3.441696 2.555487 3.321563 2.567410 1.510152 13 H 4.084944 2.814150 3.392488 2.501129 2.153473 14 H 3.002879 2.793159 3.767140 2.624791 2.130070 15 H 4.246248 3.497745 4.178975 3.638906 2.159530 16 O 1.954399 2.439303 2.751045 3.363964 2.898307 17 O 3.204888 2.846625 2.578632 3.842541 3.406690 18 H 3.527867 2.720174 2.367429 3.784788 2.924833 19 O 4.116260 2.458682 2.434883 3.106162 1.465592 20 O 4.415274 2.883681 2.518273 3.773122 2.299143 11 12 13 14 15 11 H 0.000000 12 C 2.158303 0.000000 13 H 3.063600 1.090072 0.000000 14 H 2.513568 1.089766 1.766060 0.000000 15 H 2.479974 1.088488 1.773562 1.766874 0.000000 16 O 2.414367 4.183446 4.880263 4.200631 4.800581 17 O 3.124706 4.877911 5.410122 5.149089 5.476182 18 H 2.679355 4.434018 4.953734 4.887138 4.919474 19 O 2.036825 2.370250 2.638315 3.326001 2.613527 20 O 2.452246 3.548249 3.892706 4.387705 3.777346 16 17 18 19 20 16 O 0.000000 17 O 1.423436 0.000000 18 H 1.876828 0.970510 0.000000 19 O 3.718887 3.705395 2.920638 0.000000 20 O 3.418436 2.982529 2.052587 1.297424 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 -2.419977 -1.958879 -1.108029 2 6 0 -2.510067 -0.992205 -0.611794 3 1 0 -2.629769 -0.221593 -1.371445 4 1 0 -3.400329 -1.003810 0.014337 5 6 0 -1.279046 -0.718312 0.231561 6 1 0 -1.192237 -1.479791 1.012940 7 6 0 0.002363 -0.694798 -0.601119 8 1 0 -0.101947 0.068367 -1.371898 9 1 0 0.109652 -1.650910 -1.114802 10 6 0 1.243898 -0.402720 0.239880 11 1 0 0.947808 -0.011026 1.212958 12 6 0 2.190771 -1.569976 0.386527 13 1 0 2.541137 -1.908843 -0.588496 14 1 0 1.663891 -2.395188 0.865077 15 1 0 3.050543 -1.308621 1.000768 16 8 0 -1.411440 0.462275 1.015216 17 8 0 -1.517342 1.590700 0.154046 18 1 0 -0.590524 1.870008 0.084158 19 8 0 2.033687 0.670939 -0.369586 20 8 0 1.411874 1.809629 -0.362912 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2324721 1.1805657 0.8914539 ********************************************************************** 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 -- -19.38800 -19.33859 -19.31055 -19.29761 -10.36674 Alpha occ. eigenvalues -- -10.35280 -10.30351 -10.30217 -10.28024 -1.32421 Alpha occ. eigenvalues -- -1.23124 -1.01892 -1.00156 -0.89934 -0.85541 Alpha occ. eigenvalues -- -0.80884 -0.72330 -0.70354 -0.64150 -0.61919 Alpha occ. eigenvalues -- -0.60677 -0.59307 -0.57937 -0.56620 -0.53100 Alpha occ. eigenvalues -- -0.51200 -0.50431 -0.49973 -0.48167 -0.47630 Alpha occ. eigenvalues -- -0.45722 -0.44356 -0.43011 -0.38965 -0.38131 Alpha occ. eigenvalues -- -0.37455 -0.35598 Alpha virt. eigenvalues -- 0.02542 0.03400 0.03706 0.04456 0.05297 Alpha virt. eigenvalues -- 0.05510 0.05692 0.06549 0.06864 0.07821 Alpha virt. eigenvalues -- 0.08185 0.09473 0.10367 0.10856 0.11199 Alpha virt. eigenvalues -- 0.11461 0.11660 0.12585 0.12674 0.13212 Alpha virt. eigenvalues -- 0.13552 0.13790 0.14521 0.14668 0.14854 Alpha virt. eigenvalues -- 0.15134 0.15461 0.16451 0.17062 0.17569 Alpha virt. eigenvalues -- 0.18374 0.18492 0.19089 0.20702 0.21354 Alpha virt. eigenvalues -- 0.21563 0.22049 0.22143 0.22625 0.23065 Alpha virt. eigenvalues -- 0.23477 0.23900 0.24198 0.24624 0.25067 Alpha virt. eigenvalues -- 0.25472 0.26497 0.27200 0.27529 0.27661 Alpha virt. eigenvalues -- 0.28127 0.28929 0.29211 0.29702 0.30070 Alpha virt. eigenvalues -- 0.30641 0.30861 0.31694 0.32131 0.32700 Alpha virt. eigenvalues -- 0.33212 0.33512 0.33921 0.34958 0.35558 Alpha virt. eigenvalues -- 0.35681 0.36305 0.37679 0.37848 0.38226 Alpha virt. eigenvalues -- 0.38452 0.38718 0.39200 0.39297 0.39739 Alpha virt. eigenvalues -- 0.40226 0.40742 0.41947 0.42330 0.42863 Alpha virt. eigenvalues -- 0.43231 0.43532 0.43764 0.43954 0.45131 Alpha virt. eigenvalues -- 0.45324 0.45649 0.46244 0.46680 0.47234 Alpha virt. eigenvalues -- 0.47657 0.47718 0.48791 0.49354 0.49823 Alpha virt. eigenvalues -- 0.50212 0.51255 0.52267 0.52872 0.53092 Alpha virt. eigenvalues -- 0.53429 0.53730 0.54176 0.55019 0.55430 Alpha virt. eigenvalues -- 0.55933 0.56513 0.56977 0.57804 0.57974 Alpha virt. eigenvalues -- 0.58734 0.59990 0.60086 0.60740 0.61450 Alpha virt. eigenvalues -- 0.61748 0.62323 0.63489 0.63952 0.64374 Alpha virt. eigenvalues -- 0.64961 0.65941 0.66870 0.67648 0.68575 Alpha virt. eigenvalues -- 0.70014 0.71147 0.71586 0.72535 0.73102 Alpha virt. eigenvalues -- 0.73537 0.73785 0.74868 0.76032 0.76510 Alpha virt. eigenvalues -- 0.77225 0.78383 0.78564 0.79055 0.79888 Alpha virt. eigenvalues -- 0.80101 0.81288 0.81372 0.82682 0.83461 Alpha virt. eigenvalues -- 0.84020 0.84339 0.84992 0.85318 0.86172 Alpha virt. eigenvalues -- 0.86974 0.87419 0.87862 0.88494 0.88787 Alpha virt. eigenvalues -- 0.89414 0.90720 0.90777 0.91870 0.92471 Alpha virt. eigenvalues -- 0.93604 0.93959 0.94432 0.94579 0.95303 Alpha virt. eigenvalues -- 0.95365 0.96210 0.96522 0.97409 0.97654 Alpha virt. eigenvalues -- 0.98504 0.99115 1.00595 1.01142 1.01314 Alpha virt. eigenvalues -- 1.02099 1.02392 1.02934 1.03498 1.04769 Alpha virt. eigenvalues -- 1.05754 1.06466 1.07236 1.07941 1.08490 Alpha virt. eigenvalues -- 1.09284 1.09821 1.10994 1.11472 1.11992 Alpha virt. eigenvalues -- 1.13031 1.13065 1.13921 1.14244 1.14665 Alpha virt. eigenvalues -- 1.15782 1.16193 1.16508 1.17981 1.18859 Alpha virt. eigenvalues -- 1.19929 1.20875 1.21326 1.21703 1.22857 Alpha virt. eigenvalues -- 1.23251 1.24427 1.25144 1.25844 1.26236 Alpha virt. eigenvalues -- 1.26982 1.27772 1.28713 1.29573 1.30054 Alpha virt. eigenvalues -- 1.30597 1.31624 1.32367 1.33767 1.34131 Alpha virt. eigenvalues -- 1.35220 1.35572 1.36356 1.36802 1.37156 Alpha virt. eigenvalues -- 1.39124 1.39478 1.39893 1.41110 1.42915 Alpha virt. eigenvalues -- 1.43280 1.44467 1.45307 1.45567 1.46928 Alpha virt. eigenvalues -- 1.47812 1.48500 1.49796 1.50668 1.50915 Alpha virt. eigenvalues -- 1.51643 1.52934 1.53746 1.54216 1.54763 Alpha virt. eigenvalues -- 1.55171 1.56326 1.56422 1.57094 1.57879 Alpha virt. eigenvalues -- 1.59206 1.59664 1.60562 1.60819 1.61034 Alpha virt. eigenvalues -- 1.62120 1.62681 1.63493 1.64601 1.66038 Alpha virt. eigenvalues -- 1.66605 1.66964 1.67448 1.67790 1.68572 Alpha virt. eigenvalues -- 1.70106 1.70867 1.71948 1.72598 1.72706 Alpha virt. eigenvalues -- 1.73132 1.74892 1.75872 1.76492 1.77537 Alpha virt. eigenvalues -- 1.78263 1.79322 1.80221 1.80624 1.81788 Alpha virt. eigenvalues -- 1.82634 1.82752 1.83506 1.84576 1.85294 Alpha virt. eigenvalues -- 1.86266 1.87537 1.88502 1.89578 1.90453 Alpha virt. eigenvalues -- 1.91273 1.92355 1.93246 1.93688 1.93956 Alpha virt. eigenvalues -- 1.95026 1.97127 1.98251 1.98566 2.00293 Alpha virt. eigenvalues -- 2.01894 2.02547 2.04417 2.04746 2.06838 Alpha virt. eigenvalues -- 2.07107 2.08015 2.09239 2.10190 2.11149 Alpha virt. eigenvalues -- 2.11428 2.13084 2.13475 2.14465 2.14503 Alpha virt. eigenvalues -- 2.15602 2.17042 2.18328 2.18854 2.19367 Alpha virt. eigenvalues -- 2.20912 2.21775 2.23668 2.23932 2.25187 Alpha virt. eigenvalues -- 2.25364 2.26491 2.28586 2.30019 2.31276 Alpha virt. eigenvalues -- 2.32182 2.32920 2.34504 2.35918 2.36761 Alpha virt. eigenvalues -- 2.38760 2.39957 2.42982 2.43407 2.44513 Alpha virt. eigenvalues -- 2.46468 2.47393 2.49310 2.49770 2.50980 Alpha virt. eigenvalues -- 2.52502 2.52978 2.53923 2.57482 2.58675 Alpha virt. eigenvalues -- 2.59979 2.61587 2.63285 2.65060 2.65543 Alpha virt. eigenvalues -- 2.67641 2.70804 2.73596 2.74447 2.75428 Alpha virt. eigenvalues -- 2.78058 2.78824 2.79217 2.81727 2.82037 Alpha virt. eigenvalues -- 2.84641 2.87309 2.89057 2.89734 2.92609 Alpha virt. eigenvalues -- 2.94397 2.97298 2.97561 3.00764 3.02504 Alpha virt. eigenvalues -- 3.03406 3.04453 3.08334 3.10140 3.12442 Alpha virt. eigenvalues -- 3.14581 3.16124 3.17798 3.19934 3.21364 Alpha virt. eigenvalues -- 3.22412 3.23444 3.24990 3.26057 3.28202 Alpha virt. eigenvalues -- 3.30148 3.31779 3.34816 3.34987 3.36168 Alpha virt. eigenvalues -- 3.37143 3.40534 3.41276 3.41494 3.43832 Alpha virt. eigenvalues -- 3.44124 3.44967 3.45732 3.47525 3.48325 Alpha virt. eigenvalues -- 3.49602 3.50515 3.51300 3.51905 3.52912 Alpha virt. eigenvalues -- 3.54198 3.57452 3.58474 3.59474 3.60644 Alpha virt. eigenvalues -- 3.61747 3.64295 3.65342 3.66395 3.67405 Alpha virt. eigenvalues -- 3.68616 3.69706 3.70589 3.72882 3.73541 Alpha virt. eigenvalues -- 3.74933 3.76519 3.77060 3.78028 3.79864 Alpha virt. eigenvalues -- 3.80996 3.83531 3.84521 3.86632 3.87649 Alpha virt. eigenvalues -- 3.89308 3.89670 3.91290 3.92027 3.93653 Alpha virt. eigenvalues -- 3.96233 3.97366 3.98270 3.99133 4.00294 Alpha virt. eigenvalues -- 4.00413 4.03708 4.05124 4.06091 4.06623 Alpha virt. eigenvalues -- 4.07685 4.08241 4.09425 4.09726 4.11560 Alpha virt. eigenvalues -- 4.13848 4.15928 4.17752 4.18236 4.19346 Alpha virt. eigenvalues -- 4.20719 4.23062 4.23947 4.25340 4.27760 Alpha virt. eigenvalues -- 4.29962 4.31031 4.33731 4.36372 4.36958 Alpha virt. eigenvalues -- 4.38221 4.39351 4.40225 4.41670 4.42633 Alpha virt. eigenvalues -- 4.44495 4.46755 4.47689 4.49087 4.49683 Alpha virt. eigenvalues -- 4.50380 4.52652 4.55314 4.56916 4.57379 Alpha virt. eigenvalues -- 4.58892 4.59668 4.60608 4.62706 4.63692 Alpha virt. eigenvalues -- 4.64226 4.66988 4.69196 4.70450 4.73983 Alpha virt. eigenvalues -- 4.74418 4.76507 4.78667 4.79431 4.82336 Alpha virt. eigenvalues -- 4.82608 4.85438 4.87159 4.88317 4.89279 Alpha virt. eigenvalues -- 4.91636 4.92475 4.93738 4.95909 4.98540 Alpha virt. eigenvalues -- 5.00152 5.01296 5.03310 5.05147 5.05629 Alpha virt. eigenvalues -- 5.06621 5.08741 5.10752 5.11126 5.12756 Alpha virt. eigenvalues -- 5.14628 5.15314 5.17488 5.18167 5.19607 Alpha virt. eigenvalues -- 5.21675 5.23134 5.24217 5.24577 5.27937 Alpha virt. eigenvalues -- 5.29474 5.31009 5.32798 5.35609 5.36329 Alpha virt. eigenvalues -- 5.40388 5.42615 5.44013 5.44978 5.48791 Alpha virt. eigenvalues -- 5.50474 5.52794 5.53215 5.57959 5.61445 Alpha virt. eigenvalues -- 5.62700 5.65129 5.65597 5.67564 5.71803 Alpha virt. eigenvalues -- 5.74871 5.80661 5.82982 5.87272 5.88974 Alpha virt. eigenvalues -- 5.90123 5.91974 5.92959 5.94491 5.96157 Alpha virt. eigenvalues -- 5.97552 5.98567 6.05932 6.10711 6.12477 Alpha virt. eigenvalues -- 6.16658 6.22617 6.27619 6.29964 6.30705 Alpha virt. eigenvalues -- 6.34605 6.37487 6.40481 6.44464 6.45493 Alpha virt. eigenvalues -- 6.47429 6.49574 6.51751 6.53670 6.54978 Alpha virt. eigenvalues -- 6.56568 6.58203 6.61342 6.62446 6.64986 Alpha virt. eigenvalues -- 6.67809 6.69334 6.73662 6.75429 6.78875 Alpha virt. eigenvalues -- 6.82437 6.84191 6.86932 6.92143 6.94850 Alpha virt. eigenvalues -- 6.96506 6.99589 7.03247 7.03948 7.05148 Alpha virt. eigenvalues -- 7.07048 7.12773 7.15435 7.16617 7.18251 Alpha virt. eigenvalues -- 7.24642 7.27153 7.29818 7.33398 7.39131 Alpha virt. eigenvalues -- 7.42725 7.45585 7.50545 7.66612 7.76006 Alpha virt. eigenvalues -- 7.81550 7.83295 7.98345 8.27003 8.38332 Alpha virt. eigenvalues -- 8.41521 13.71066 14.95962 15.36379 15.66818 Alpha virt. eigenvalues -- 17.47366 17.65092 17.93856 18.74770 19.35225 Beta occ. eigenvalues -- -19.37845 -19.32237 -19.31049 -19.29761 -10.36710 Beta occ. eigenvalues -- -10.35280 -10.30327 -10.30217 -10.28022 -1.29542 Beta occ. eigenvalues -- -1.23116 -1.01628 -0.97816 -0.88989 -0.84816 Beta occ. eigenvalues -- -0.80833 -0.71683 -0.70176 -0.62631 -0.60395 Beta occ. eigenvalues -- -0.60232 -0.58214 -0.57278 -0.54040 -0.51927 Beta occ. eigenvalues -- -0.50713 -0.49982 -0.49621 -0.48074 -0.47471 Beta occ. eigenvalues -- -0.44587 -0.43538 -0.42957 -0.37726 -0.37162 Beta occ. eigenvalues -- -0.35474 Beta virt. eigenvalues -- -0.04899 0.02542 0.03416 0.03708 0.04486 Beta virt. eigenvalues -- 0.05343 0.05514 0.05724 0.06619 0.06916 Beta virt. eigenvalues -- 0.07845 0.08192 0.09472 0.10404 0.10870 Beta virt. eigenvalues -- 0.11224 0.11526 0.11668 0.12620 0.12699 Beta virt. eigenvalues -- 0.13388 0.13653 0.13815 0.14574 0.14770 Beta virt. eigenvalues -- 0.14918 0.15349 0.15480 0.16486 0.17071 Beta virt. eigenvalues -- 0.17679 0.18445 0.18576 0.19229 0.20778 Beta virt. eigenvalues -- 0.21523 0.21828 0.22148 0.22215 0.22736 Beta virt. eigenvalues -- 0.23130 0.23545 0.23991 0.24260 0.24805 Beta virt. eigenvalues -- 0.25374 0.25726 0.26555 0.27219 0.27736 Beta virt. eigenvalues -- 0.27762 0.28226 0.29021 0.29357 0.29731 Beta virt. eigenvalues -- 0.30230 0.30687 0.30911 0.31751 0.32173 Beta virt. eigenvalues -- 0.32761 0.33228 0.33528 0.33964 0.34978 Beta virt. eigenvalues -- 0.35610 0.35699 0.36370 0.37743 0.37910 Beta virt. eigenvalues -- 0.38236 0.38451 0.38740 0.39252 0.39296 Beta virt. eigenvalues -- 0.39788 0.40243 0.40781 0.41966 0.42375 Beta virt. eigenvalues -- 0.42888 0.43311 0.43560 0.43785 0.43981 Beta virt. eigenvalues -- 0.45153 0.45343 0.45666 0.46253 0.46741 Beta virt. eigenvalues -- 0.47253 0.47673 0.47718 0.48825 0.49439 Beta virt. eigenvalues -- 0.49840 0.50236 0.51270 0.52287 0.52888 Beta virt. eigenvalues -- 0.53109 0.53431 0.53752 0.54181 0.55062 Beta virt. eigenvalues -- 0.55436 0.55961 0.56575 0.56994 0.57832 Beta virt. eigenvalues -- 0.58019 0.58744 0.60006 0.60120 0.60882 Beta virt. eigenvalues -- 0.61501 0.61772 0.62390 0.63537 0.63990 Beta virt. eigenvalues -- 0.64507 0.65008 0.65981 0.66893 0.67672 Beta virt. eigenvalues -- 0.68620 0.70036 0.71203 0.71627 0.72563 Beta virt. eigenvalues -- 0.73222 0.73579 0.73851 0.74881 0.76226 Beta virt. eigenvalues -- 0.76591 0.77402 0.78589 0.78787 0.79200 Beta virt. eigenvalues -- 0.79903 0.80157 0.81342 0.81508 0.82782 Beta virt. eigenvalues -- 0.83552 0.84056 0.84389 0.85092 0.85346 Beta virt. eigenvalues -- 0.86423 0.87036 0.87499 0.87898 0.88538 Beta virt. eigenvalues -- 0.88799 0.89515 0.90790 0.90863 0.91895 Beta virt. eigenvalues -- 0.92513 0.93656 0.94099 0.94468 0.94680 Beta virt. eigenvalues -- 0.95340 0.95481 0.96245 0.96563 0.97462 Beta virt. eigenvalues -- 0.97679 0.98593 0.99175 1.00640 1.01221 Beta virt. eigenvalues -- 1.01353 1.02143 1.02539 1.02951 1.03632 Beta virt. eigenvalues -- 1.04843 1.05883 1.06554 1.07267 1.08059 Beta virt. eigenvalues -- 1.08611 1.09321 1.09843 1.11045 1.11533 Beta virt. eigenvalues -- 1.12061 1.13108 1.13180 1.14005 1.14252 Beta virt. eigenvalues -- 1.14738 1.15825 1.16273 1.16577 1.18045 Beta virt. eigenvalues -- 1.18921 1.19981 1.20945 1.21358 1.21749 Beta virt. eigenvalues -- 1.22931 1.23357 1.24445 1.25258 1.25858 Beta virt. eigenvalues -- 1.26280 1.27072 1.27791 1.28753 1.29639 Beta virt. eigenvalues -- 1.30091 1.30638 1.31652 1.32401 1.33833 Beta virt. eigenvalues -- 1.34164 1.35265 1.35638 1.36428 1.36816 Beta virt. eigenvalues -- 1.37261 1.39250 1.39608 1.40042 1.41130 Beta virt. eigenvalues -- 1.42931 1.43348 1.44536 1.45500 1.45695 Beta virt. eigenvalues -- 1.47154 1.47887 1.48522 1.49840 1.50734 Beta virt. eigenvalues -- 1.50966 1.51729 1.53049 1.53814 1.54291 Beta virt. eigenvalues -- 1.54778 1.55257 1.56367 1.56482 1.57155 Beta virt. eigenvalues -- 1.57925 1.59280 1.59697 1.60621 1.60841 Beta virt. eigenvalues -- 1.61078 1.62164 1.62731 1.63552 1.64624 Beta virt. eigenvalues -- 1.66094 1.66660 1.67034 1.67527 1.67960 Beta virt. eigenvalues -- 1.68624 1.70191 1.70942 1.72063 1.72689 Beta virt. eigenvalues -- 1.72833 1.73214 1.74931 1.75878 1.76554 Beta virt. eigenvalues -- 1.77606 1.78351 1.79398 1.80291 1.80705 Beta virt. eigenvalues -- 1.81843 1.82699 1.82852 1.83573 1.84656 Beta virt. eigenvalues -- 1.85342 1.86375 1.87694 1.88591 1.89782 Beta virt. eigenvalues -- 1.90572 1.91318 1.92475 1.93384 1.93743 Beta virt. eigenvalues -- 1.94103 1.95194 1.97352 1.98452 1.98703 Beta virt. eigenvalues -- 2.00375 2.01986 2.02911 2.04595 2.05015 Beta virt. eigenvalues -- 2.06961 2.07333 2.08144 2.09287 2.10334 Beta virt. eigenvalues -- 2.11250 2.11649 2.13197 2.13621 2.14639 Beta virt. eigenvalues -- 2.15590 2.15872 2.17128 2.18849 2.19120 Beta virt. eigenvalues -- 2.19502 2.21497 2.22136 2.23844 2.24119 Beta virt. eigenvalues -- 2.25347 2.25718 2.26945 2.28998 2.30453 Beta virt. eigenvalues -- 2.31550 2.32281 2.33207 2.34792 2.36226 Beta virt. eigenvalues -- 2.37019 2.38903 2.40404 2.43071 2.43750 Beta virt. eigenvalues -- 2.44817 2.46682 2.47609 2.49547 2.50214 Beta virt. eigenvalues -- 2.51333 2.52664 2.53211 2.54163 2.57577 Beta virt. eigenvalues -- 2.58828 2.60210 2.61847 2.63506 2.65180 Beta virt. eigenvalues -- 2.65945 2.68015 2.71073 2.73902 2.74590 Beta virt. eigenvalues -- 2.75645 2.78238 2.79119 2.79505 2.82016 Beta virt. eigenvalues -- 2.82264 2.84894 2.87579 2.89161 2.90235 Beta virt. eigenvalues -- 2.92767 2.94522 2.97408 2.97641 3.00855 Beta virt. eigenvalues -- 3.02638 3.03760 3.04682 3.08543 3.10260 Beta virt. eigenvalues -- 3.12544 3.14665 3.16416 3.18704 3.20124 Beta virt. eigenvalues -- 3.21499 3.22469 3.23719 3.25141 3.26454 Beta virt. eigenvalues -- 3.28500 3.30320 3.32101 3.35036 3.35097 Beta virt. eigenvalues -- 3.36398 3.37534 3.40594 3.41334 3.41679 Beta virt. eigenvalues -- 3.43986 3.44187 3.45108 3.45765 3.47619 Beta virt. eigenvalues -- 3.48393 3.49629 3.50708 3.51450 3.51932 Beta virt. eigenvalues -- 3.53046 3.54238 3.57548 3.58543 3.59678 Beta virt. eigenvalues -- 3.60692 3.61852 3.64344 3.65371 3.66463 Beta virt. eigenvalues -- 3.67474 3.68648 3.69762 3.70613 3.72903 Beta virt. eigenvalues -- 3.73549 3.75008 3.76577 3.77100 3.78054 Beta virt. eigenvalues -- 3.79922 3.81062 3.83555 3.84589 3.86685 Beta virt. eigenvalues -- 3.87753 3.89415 3.89736 3.91345 3.92095 Beta virt. eigenvalues -- 3.93734 3.96269 3.97427 3.98479 3.99199 Beta virt. eigenvalues -- 4.00407 4.00462 4.03769 4.05171 4.06145 Beta virt. eigenvalues -- 4.06745 4.07793 4.08361 4.09451 4.09828 Beta virt. eigenvalues -- 4.11675 4.14041 4.15978 4.17811 4.18352 Beta virt. eigenvalues -- 4.19450 4.20784 4.23164 4.24104 4.25505 Beta virt. eigenvalues -- 4.27945 4.30230 4.31937 4.33929 4.36407 Beta virt. eigenvalues -- 4.37261 4.38959 4.39415 4.40359 4.41740 Beta virt. eigenvalues -- 4.42877 4.45174 4.46821 4.47895 4.49213 Beta virt. eigenvalues -- 4.49862 4.50448 4.52895 4.55535 4.57224 Beta virt. eigenvalues -- 4.57709 4.58969 4.59701 4.61001 4.62964 Beta virt. eigenvalues -- 4.63873 4.64470 4.67550 4.69323 4.70622 Beta virt. eigenvalues -- 4.74381 4.74660 4.76679 4.78918 4.79612 Beta virt. eigenvalues -- 4.82561 4.82996 4.85610 4.87411 4.88481 Beta virt. eigenvalues -- 4.89693 4.91772 4.92673 4.93962 4.95981 Beta virt. eigenvalues -- 4.98644 5.00277 5.01384 5.03364 5.05200 Beta virt. eigenvalues -- 5.05687 5.06743 5.08805 5.10837 5.11246 Beta virt. eigenvalues -- 5.12849 5.14742 5.15386 5.17625 5.18211 Beta virt. eigenvalues -- 5.19635 5.21714 5.23175 5.24307 5.24637 Beta virt. eigenvalues -- 5.28064 5.29572 5.31038 5.32846 5.35671 Beta virt. eigenvalues -- 5.36382 5.40426 5.42649 5.44133 5.45057 Beta virt. eigenvalues -- 5.48856 5.50537 5.52931 5.53255 5.58099 Beta virt. eigenvalues -- 5.61515 5.62836 5.65185 5.65643 5.67606 Beta virt. eigenvalues -- 5.72078 5.75156 5.80893 5.83263 5.87484 Beta virt. eigenvalues -- 5.89184 5.90387 5.92156 5.93203 5.94852 Beta virt. eigenvalues -- 5.97014 5.98277 5.99743 6.07026 6.10775 Beta virt. eigenvalues -- 6.12647 6.17014 6.23902 6.28089 6.30954 Beta virt. eigenvalues -- 6.33397 6.35345 6.37716 6.42014 6.45879 Beta virt. eigenvalues -- 6.46187 6.48987 6.51102 6.52924 6.54011 Beta virt. eigenvalues -- 6.55180 6.56714 6.58424 6.62065 6.64237 Beta virt. eigenvalues -- 6.66452 6.68428 6.71625 6.74302 6.76190 Beta virt. eigenvalues -- 6.79101 6.82607 6.87788 6.90173 6.94701 Beta virt. eigenvalues -- 6.96663 6.99076 7.00288 7.04033 7.04686 Beta virt. eigenvalues -- 7.05996 7.07670 7.12987 7.16805 7.18071 Beta virt. eigenvalues -- 7.20122 7.25390 7.29804 7.31095 7.33645 Beta virt. eigenvalues -- 7.40710 7.42926 7.47578 7.51576 7.66697 Beta virt. eigenvalues -- 7.76054 7.82445 7.83437 7.99587 8.27039 Beta virt. eigenvalues -- 8.38958 8.41874 13.73851 14.97221 15.36601 Beta virt. eigenvalues -- 15.66897 17.47367 17.65093 17.93871 18.74756 Beta virt. eigenvalues -- 19.35247 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.369497 0.401859 -0.000075 -0.003289 -0.007432 0.000224 2 C 0.401859 6.374808 0.426696 0.423419 -0.342592 -0.146956 3 H -0.000075 0.426696 0.381923 -0.006356 -0.041442 -0.004070 4 H -0.003289 0.423419 -0.006356 0.383650 -0.016219 -0.014716 5 C -0.007432 -0.342592 -0.041442 -0.016219 5.751154 0.233673 6 H 0.000224 -0.146956 -0.004070 -0.014716 0.233673 0.547565 7 C -0.006226 0.149195 -0.020195 0.001840 -0.023733 -0.089352 8 H -0.003147 -0.077918 -0.035105 -0.002312 0.024223 0.034017 9 H -0.013768 -0.005179 0.004199 -0.000369 0.027599 -0.023840 10 C 0.005017 -0.045142 0.002327 0.006343 -0.003970 0.031865 11 H 0.000857 0.000986 -0.000608 -0.000039 0.039918 -0.015996 12 C 0.000259 0.014457 0.001340 0.000369 -0.075024 0.000919 13 H 0.000399 0.004152 0.000254 0.000254 -0.012793 -0.001460 14 H -0.000410 -0.000647 0.000121 -0.000339 0.011342 0.003663 15 H 0.000005 0.000605 0.000070 0.000081 -0.007488 -0.000640 16 O -0.008403 0.062364 0.006526 -0.003997 -0.222072 -0.012471 17 O 0.002383 0.023583 0.014399 0.000330 -0.120066 0.015190 18 H -0.000725 -0.002664 -0.002270 0.001063 0.029567 -0.002794 19 O -0.000886 -0.004878 0.000017 -0.000744 0.034651 0.003715 20 O 0.001041 0.008782 0.000326 0.000144 -0.005695 -0.003470 7 8 9 10 11 12 1 H -0.006226 -0.003147 -0.013768 0.005017 0.000857 0.000259 2 C 0.149195 -0.077918 -0.005179 -0.045142 0.000986 0.014457 3 H -0.020195 -0.035105 0.004199 0.002327 -0.000608 0.001340 4 H 0.001840 -0.002312 -0.000369 0.006343 -0.000039 0.000369 5 C -0.023733 0.024223 0.027599 -0.003970 0.039918 -0.075024 6 H -0.089352 0.034017 -0.023840 0.031865 -0.015996 0.000919 7 C 6.152415 0.435654 0.234105 -0.266868 0.001587 0.018585 8 H 0.435654 0.753008 -0.178160 -0.035004 0.000953 -0.026741 9 H 0.234105 -0.178160 0.809897 -0.257701 -0.008257 -0.010129 10 C -0.266868 -0.035004 -0.257701 6.264375 0.350588 -0.361633 11 H 0.001587 0.000953 -0.008257 0.350588 0.509593 -0.190612 12 C 0.018585 -0.026741 -0.010129 -0.361633 -0.190612 6.413429 13 H -0.026960 -0.006479 -0.028634 0.009367 -0.014619 0.403871 14 H -0.000268 0.006890 -0.000189 -0.021337 0.013798 0.353779 15 H 0.000391 -0.004615 0.004735 -0.080818 -0.037027 0.523045 16 O -0.002753 0.011232 -0.010207 0.021448 -0.016042 -0.004242 17 O -0.021677 -0.005527 0.010650 0.004620 0.002771 0.002269 18 H -0.001099 -0.013712 0.005594 0.008324 0.006582 0.000789 19 O 0.051839 0.023935 0.023577 -0.227235 -0.064890 0.066830 20 O 0.027070 -0.071865 0.022151 -0.062555 0.027944 -0.004857 13 14 15 16 17 18 1 H 0.000399 -0.000410 0.000005 -0.008403 0.002383 -0.000725 2 C 0.004152 -0.000647 0.000605 0.062364 0.023583 -0.002664 3 H 0.000254 0.000121 0.000070 0.006526 0.014399 -0.002270 4 H 0.000254 -0.000339 0.000081 -0.003997 0.000330 0.001063 5 C -0.012793 0.011342 -0.007488 -0.222072 -0.120066 0.029567 6 H -0.001460 0.003663 -0.000640 -0.012471 0.015190 -0.002794 7 C -0.026960 -0.000268 0.000391 -0.002753 -0.021677 -0.001099 8 H -0.006479 0.006890 -0.004615 0.011232 -0.005527 -0.013712 9 H -0.028634 -0.000189 0.004735 -0.010207 0.010650 0.005594 10 C 0.009367 -0.021337 -0.080818 0.021448 0.004620 0.008324 11 H -0.014619 0.013798 -0.037027 -0.016042 0.002771 0.006582 12 C 0.403871 0.353779 0.523045 -0.004242 0.002269 0.000789 13 H 0.399558 -0.022176 0.014453 -0.000558 0.000216 0.000069 14 H -0.022176 0.380961 -0.020871 0.000125 0.000236 -0.000573 15 H 0.014453 -0.020871 0.396892 -0.000033 -0.000211 0.000240 16 O -0.000558 0.000125 -0.000033 8.889852 -0.230874 0.032443 17 O 0.000216 0.000236 -0.000211 -0.230874 8.608541 0.155310 18 H 0.000069 -0.000573 0.000240 0.032443 0.155310 0.496532 19 O 0.010736 -0.001042 0.027726 0.005157 -0.000544 -0.008101 20 O -0.004638 -0.000413 -0.003809 0.001006 -0.017751 0.003320 19 20 1 H -0.000886 0.001041 2 C -0.004878 0.008782 3 H 0.000017 0.000326 4 H -0.000744 0.000144 5 C 0.034651 -0.005695 6 H 0.003715 -0.003470 7 C 0.051839 0.027070 8 H 0.023935 -0.071865 9 H 0.023577 0.022151 10 C -0.227235 -0.062555 11 H -0.064890 0.027944 12 C 0.066830 -0.004857 13 H 0.010736 -0.004638 14 H -0.001042 -0.000413 15 H 0.027726 -0.003809 16 O 0.005157 0.001006 17 O -0.000544 -0.017751 18 H -0.008101 0.003320 19 O 8.640160 -0.319443 20 O -0.319443 8.778369 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H -0.000773 0.000683 -0.000068 0.000275 0.000113 -0.000541 2 C 0.000683 0.004266 0.001147 -0.000716 0.006714 -0.005303 3 H -0.000068 0.001147 0.000242 -0.000443 0.000080 -0.000329 4 H 0.000275 -0.000716 -0.000443 0.000939 0.000246 0.000031 5 C 0.000113 0.006714 0.000080 0.000246 0.007285 -0.015248 6 H -0.000541 -0.005303 -0.000329 0.000031 -0.015248 0.021571 7 C 0.000241 -0.003060 0.000150 -0.000260 0.002587 0.003131 8 H -0.000836 -0.007161 -0.000952 -0.000267 -0.011131 0.013533 9 H 0.001137 0.003951 0.000162 0.000381 0.004023 -0.014415 10 C -0.000782 -0.001949 -0.000385 -0.000021 -0.005679 0.004796 11 H -0.000092 0.000899 0.000173 -0.000151 0.007820 -0.002729 12 C 0.000234 0.000758 0.000136 0.000077 -0.000457 -0.001150 13 H 0.000038 0.000087 0.000041 -0.000014 0.001028 0.000117 14 H -0.000024 -0.000430 -0.000060 0.000003 -0.001639 0.001586 15 H 0.000013 0.000207 0.000022 0.000015 0.000222 -0.000601 16 O 0.000244 0.000108 -0.000103 0.000091 0.003613 -0.004100 17 O -0.000025 0.000046 -0.000123 0.000065 0.000604 -0.000072 18 H 0.000037 0.000027 0.000012 0.000024 0.000791 -0.000276 19 O -0.000045 -0.000140 -0.000165 0.000035 -0.001347 0.000245 20 O 0.000008 -0.000007 0.000168 0.000019 0.000039 -0.000453 7 8 9 10 11 12 1 H 0.000241 -0.000836 0.001137 -0.000782 -0.000092 0.000234 2 C -0.003060 -0.007161 0.003951 -0.001949 0.000899 0.000758 3 H 0.000150 -0.000952 0.000162 -0.000385 0.000173 0.000136 4 H -0.000260 -0.000267 0.000381 -0.000021 -0.000151 0.000077 5 C 0.002587 -0.011131 0.004023 -0.005679 0.007820 -0.000457 6 H 0.003131 0.013533 -0.014415 0.004796 -0.002729 -0.001150 7 C 0.041925 -0.012118 -0.014028 -0.003206 -0.001243 -0.002451 8 H -0.012118 0.085046 -0.050888 -0.002839 -0.008607 -0.003193 9 H -0.014028 -0.050888 0.032711 0.033013 0.011156 0.000044 10 C -0.003206 -0.002839 0.033013 -0.006711 -0.004356 -0.013892 11 H -0.001243 -0.008607 0.011156 -0.004356 0.007862 -0.002413 12 C -0.002451 -0.003193 0.000044 -0.013892 -0.002413 0.020813 13 H 0.000284 -0.000229 0.002300 -0.001760 -0.000063 -0.000091 14 H 0.004886 0.003719 -0.008797 0.008611 -0.001847 -0.008338 15 H -0.002420 -0.001923 0.002426 -0.011533 0.001193 0.007079 16 O 0.000689 -0.005153 0.002464 -0.000989 -0.000197 0.000597 17 O -0.000522 -0.000650 0.000103 0.000285 -0.000097 0.000082 18 H 0.000120 -0.002591 0.000228 0.001526 0.000717 0.000191 19 O -0.006195 0.027702 -0.016217 -0.026937 -0.005164 0.008469 20 O 0.017964 -0.026658 0.004916 0.020896 -0.004262 -0.002488 13 14 15 16 17 18 1 H 0.000038 -0.000024 0.000013 0.000244 -0.000025 0.000037 2 C 0.000087 -0.000430 0.000207 0.000108 0.000046 0.000027 3 H 0.000041 -0.000060 0.000022 -0.000103 -0.000123 0.000012 4 H -0.000014 0.000003 0.000015 0.000091 0.000065 0.000024 5 C 0.001028 -0.001639 0.000222 0.003613 0.000604 0.000791 6 H 0.000117 0.001586 -0.000601 -0.004100 -0.000072 -0.000276 7 C 0.000284 0.004886 -0.002420 0.000689 -0.000522 0.000120 8 H -0.000229 0.003719 -0.001923 -0.005153 -0.000650 -0.002591 9 H 0.002300 -0.008797 0.002426 0.002464 0.000103 0.000228 10 C -0.001760 0.008611 -0.011533 -0.000989 0.000285 0.001526 11 H -0.000063 -0.001847 0.001193 -0.000197 -0.000097 0.000717 12 C -0.000091 -0.008338 0.007079 0.000597 0.000082 0.000191 13 H -0.004151 0.001444 0.000147 0.000075 0.000017 0.000048 14 H 0.001444 0.006742 -0.005294 -0.000505 -0.000014 -0.000042 15 H 0.000147 -0.005294 0.006534 0.000277 0.000009 0.000008 16 O 0.000075 -0.000505 0.000277 0.003827 0.000182 0.000125 17 O 0.000017 -0.000014 0.000009 0.000182 -0.000520 -0.000004 18 H 0.000048 -0.000042 0.000008 0.000125 -0.000004 -0.000620 19 O -0.000645 -0.001122 0.005855 -0.000363 0.000263 -0.001160 20 O -0.000029 0.000285 -0.000597 0.000908 -0.000902 -0.000937 19 20 1 H -0.000045 0.000008 2 C -0.000140 -0.000007 3 H -0.000165 0.000168 4 H 0.000035 0.000019 5 C -0.001347 0.000039 6 H 0.000245 -0.000453 7 C -0.006195 0.017964 8 H 0.027702 -0.026658 9 H -0.016217 0.004916 10 C -0.026937 0.020896 11 H -0.005164 -0.004262 12 C 0.008469 -0.002488 13 H -0.000645 -0.000029 14 H -0.001122 0.000285 15 H 0.005855 -0.000597 16 O -0.000363 0.000908 17 O 0.000263 -0.000902 18 H -0.001160 -0.000937 19 O 0.493207 -0.159986 20 O -0.159986 0.830535 Mulliken charges and spin densities: 1 2 1 H 0.262820 -0.000161 2 C -1.264929 0.000125 3 H 0.271925 -0.000294 4 H 0.230886 0.000328 5 C 0.726397 -0.000336 6 H 0.444934 -0.000205 7 C -0.613552 0.026476 8 H 0.170673 -0.005196 9 H 0.393927 -0.005330 10 C 0.657988 -0.011913 11 H 0.392512 -0.001403 12 C -1.126704 0.004008 13 H 0.274989 -0.001354 14 H 0.297350 -0.000834 15 H 0.187268 0.001638 16 O -0.518501 0.001788 17 O -0.443848 -0.001272 18 H 0.292106 -0.001776 19 O -0.260582 0.316290 20 O -0.375658 0.679421 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.499299 -0.000002 5 C 1.171331 -0.000541 7 C -0.048952 0.015950 10 C 1.050500 -0.013316 12 C -0.367097 0.003458 16 O -0.518501 0.001788 17 O -0.151742 -0.003048 19 O -0.260582 0.316290 20 O -0.375658 0.679421 Electronic spatial extent (au): = 1360.2560 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.0715 Y= -3.8274 Z= -0.2910 Tot= 3.9852 Quadrupole moment (field-independent basis, Debye-Ang): XX= -58.0945 YY= -55.2471 ZZ= -55.0339 XY= 0.0498 XZ= 3.7606 YZ= -0.6142 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.9693 YY= 0.8780 ZZ= 1.0913 XY= 0.0498 XZ= 3.7606 YZ= -0.6142 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.9001 YYY= 8.5058 ZZZ= -0.1516 XYY= 1.2558 XXY= -11.3565 XXZ= 2.6583 XZZ= 4.2444 YZZ= 2.9911 YYZ= 1.5326 XYZ= 4.1280 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1025.6417 YYYY= -507.0250 ZZZZ= -176.8582 XXXY= 1.8334 XXXZ= 1.7967 YYYX= -0.6981 YYYZ= 0.1600 ZZZX= -6.0237 ZZZY= -4.0354 XXYY= -273.2679 XXZZ= -201.0966 YYZZ= -111.3884 XXYZ= -1.5192 YYXZ= 1.1571 ZZXY= 1.0519 N-N= 5.081635048914D+02 E-N=-2.183071903408D+03 KE= 4.950244118226D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) -0.00002 -0.08638 -0.03082 -0.02881 2 C(13) 0.00104 1.16876 0.41704 0.38986 3 H(1) 0.00000 -0.01758 -0.00627 -0.00587 4 H(1) 0.00012 0.53791 0.19194 0.17943 5 C(13) -0.00056 -0.63024 -0.22488 -0.21022 6 H(1) -0.00001 -0.03494 -0.01247 -0.01165 7 C(13) 0.00321 3.61374 1.28947 1.20541 8 H(1) -0.00047 -2.10357 -0.75061 -0.70167 9 H(1) -0.00036 -1.59681 -0.56978 -0.53264 10 C(13) -0.01047 -11.77286 -4.20085 -3.92700 11 H(1) 0.00474 21.20273 7.56566 7.07247 12 C(13) -0.00057 -0.63888 -0.22797 -0.21311 13 H(1) -0.00015 -0.66693 -0.23798 -0.22247 14 H(1) -0.00042 -1.88391 -0.67223 -0.62841 15 H(1) -0.00009 -0.42380 -0.15122 -0.14136 16 O(17) 0.00028 -0.16927 -0.06040 -0.05646 17 O(17) -0.00111 0.67050 0.23925 0.22366 18 H(1) 0.00013 0.57467 0.20506 0.19169 19 O(17) 0.04193 -25.41745 -9.06958 -8.47835 20 O(17) 0.04149 -25.15281 -8.97515 -8.39007 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.000743 0.000217 -0.000960 2 Atom 0.002656 -0.000929 -0.001726 3 Atom 0.002088 -0.000886 -0.001202 4 Atom 0.001235 -0.000441 -0.000795 5 Atom 0.003965 -0.000969 -0.002996 6 Atom 0.000615 0.000497 -0.001112 7 Atom 0.014934 -0.006759 -0.008175 8 Atom 0.004769 0.001096 -0.005865 9 Atom -0.001286 0.004508 -0.003223 10 Atom -0.003150 0.011150 -0.008000 11 Atom -0.005138 0.001943 0.003195 12 Atom -0.005572 0.009358 -0.003786 13 Atom -0.003594 0.007757 -0.004162 14 Atom -0.002549 0.004077 -0.001528 15 Atom -0.002418 0.004308 -0.001891 16 Atom 0.012277 -0.005971 -0.006306 17 Atom 0.004438 -0.003368 -0.001070 18 Atom 0.019620 -0.011133 -0.008487 19 Atom -0.492468 -0.757733 1.250200 20 Atom -0.786003 -1.291595 2.077598 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.001458 0.000345 0.000355 2 Atom 0.001998 0.000828 0.000220 3 Atom 0.001267 0.000896 0.000205 4 Atom 0.000963 -0.000219 -0.000053 5 Atom 0.003643 -0.002263 -0.000734 6 Atom 0.002397 -0.001236 -0.001258 7 Atom 0.010005 0.015961 0.002555 8 Atom 0.010311 0.007464 0.004768 9 Atom 0.003804 0.001409 0.002742 10 Atom 0.008892 -0.002728 -0.008492 11 Atom 0.005561 -0.008124 -0.012501 12 Atom -0.001182 0.000288 -0.002743 13 Atom -0.002898 -0.000022 0.000583 14 Atom 0.000138 -0.000017 -0.002208 15 Atom -0.004431 0.002399 -0.004822 16 Atom 0.006084 -0.003681 -0.001193 17 Atom -0.003892 -0.005989 0.002131 18 Atom -0.002691 -0.007840 0.000878 19 Atom 0.241198 0.893368 0.457772 20 Atom 0.361014 1.509003 0.799545 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0011 -0.574 -0.205 -0.191 0.2634 -0.5205 0.8122 1 H(1) Bbb -0.0010 -0.516 -0.184 -0.172 0.6000 -0.5709 -0.5604 Bcc 0.0020 1.090 0.389 0.364 0.7554 0.6349 0.1619 Baa -0.0020 -0.265 -0.095 -0.088 -0.3718 0.5528 0.7458 2 C(13) Bbb -0.0017 -0.229 -0.082 -0.076 -0.2121 0.7315 -0.6480 Bcc 0.0037 0.494 0.176 0.165 0.9038 0.3991 0.1547 Baa -0.0015 -0.800 -0.286 -0.267 -0.3747 0.5160 0.7703 3 H(1) Bbb -0.0013 -0.675 -0.241 -0.225 -0.1392 0.7901 -0.5970 Bcc 0.0028 1.475 0.526 0.492 0.9167 0.3309 0.2242 Baa -0.0009 -0.480 -0.171 -0.160 -0.4061 0.8010 -0.4399 4 H(1) Bbb -0.0008 -0.423 -0.151 -0.141 -0.1101 0.4350 0.8937 Bcc 0.0017 0.903 0.322 0.301 0.9072 0.4114 -0.0885 Baa -0.0038 -0.505 -0.180 -0.168 0.3865 -0.2725 0.8811 5 C(13) Bbb -0.0027 -0.364 -0.130 -0.122 -0.3270 0.8528 0.4072 Bcc 0.0065 0.869 0.310 0.290 0.8624 0.4455 -0.2405 Baa -0.0019 -0.990 -0.353 -0.330 -0.5528 0.7535 0.3558 6 H(1) Bbb -0.0018 -0.937 -0.334 -0.312 0.4970 -0.0447 0.8666 Bcc 0.0036 1.927 0.688 0.643 0.6689 0.6559 -0.3498 Baa -0.0170 -2.281 -0.814 -0.761 -0.4983 0.2823 0.8198 7 C(13) Bbb -0.0092 -1.232 -0.440 -0.411 -0.1218 0.9133 -0.3886 Bcc 0.0262 3.513 1.253 1.172 0.8584 0.2934 0.4207 Baa -0.0098 -5.215 -1.861 -1.739 -0.5215 0.1244 0.8441 8 H(1) Bbb -0.0070 -3.757 -1.341 -1.253 -0.4493 0.8010 -0.3956 Bcc 0.0168 8.972 3.201 2.993 0.7254 0.5856 0.3618 Baa -0.0041 -2.203 -0.786 -0.735 -0.1656 -0.2315 0.9586 9 H(1) Bbb -0.0032 -1.690 -0.603 -0.564 0.8889 -0.4560 0.0434 Bcc 0.0073 3.893 1.389 1.299 0.4271 0.8593 0.2813 Baa -0.0113 -1.516 -0.541 -0.506 -0.1251 0.3940 0.9106 10 C(13) Bbb -0.0071 -0.950 -0.339 -0.317 0.9097 -0.3209 0.2638 Bcc 0.0184 2.466 0.880 0.823 0.3961 0.8613 -0.3183 Baa -0.0110 -5.885 -2.100 -1.963 0.5556 0.4411 0.7048 11 H(1) Bbb -0.0080 -4.258 -1.519 -1.420 0.7424 -0.6448 -0.1816 Bcc 0.0190 10.143 3.619 3.383 -0.3744 -0.6242 0.6857 Baa -0.0057 -0.761 -0.271 -0.254 0.9963 0.0689 -0.0521 12 C(13) Bbb -0.0043 -0.582 -0.208 -0.194 0.0374 0.1994 0.9792 Bcc 0.0100 1.342 0.479 0.448 -0.0778 0.9775 -0.1961 Baa -0.0044 -2.329 -0.831 -0.777 0.8110 0.2199 -0.5421 13 H(1) Bbb -0.0041 -2.195 -0.783 -0.732 0.5365 0.0898 0.8391 Bcc 0.0085 4.524 1.614 1.509 -0.2332 0.9714 0.0452 Baa -0.0026 -1.363 -0.486 -0.455 0.9937 -0.0536 -0.0988 14 H(1) Bbb -0.0023 -1.222 -0.436 -0.408 0.1109 0.3235 0.9397 Bcc 0.0048 2.585 0.922 0.862 0.0184 0.9447 -0.3274 Baa -0.0046 -2.464 -0.879 -0.822 0.9032 0.4274 -0.0389 15 H(1) Bbb -0.0045 -2.412 -0.861 -0.805 -0.1562 0.4119 0.8977 Bcc 0.0091 4.876 1.740 1.626 -0.3997 0.8048 -0.4388 Baa -0.0078 0.566 0.202 0.189 -0.2736 0.9577 0.0891 16 O(17) Bbb -0.0070 0.507 0.181 0.169 0.1979 -0.0346 0.9796 Bcc 0.0148 -1.073 -0.383 -0.358 0.9413 0.2857 -0.1801 Baa -0.0052 0.374 0.134 0.125 0.5755 0.6422 0.5063 17 O(17) Bbb -0.0046 0.332 0.119 0.111 0.1630 -0.6968 0.6985 Bcc 0.0098 -0.707 -0.252 -0.236 0.8014 -0.3195 -0.5057 Baa -0.0114 -6.087 -2.172 -2.030 0.0329 0.9781 -0.2057 18 H(1) Bbb -0.0105 -5.598 -1.998 -1.867 0.2632 0.1900 0.9458 Bcc 0.0219 11.685 4.169 3.898 0.9642 -0.0852 -0.2512 Baa -0.9103 65.871 23.504 21.972 0.7221 -0.6741 -0.1557 19 O(17) Bbb -0.8232 59.564 21.254 19.868 0.5758 0.7103 -0.4049 Bcc 1.7335 -125.435 -44.758 -41.841 0.3836 0.2027 0.9010 Baa -1.4801 107.102 38.217 35.725 -0.3746 0.9259 -0.0492 20 O(17) Bbb -1.4290 103.401 36.896 34.491 0.8425 0.3178 -0.4350 Bcc 2.9091 -210.502 -75.112 -70.216 0.3871 0.2044 0.8991 --------------------------------------------------------------------------------- 1\1\GINC-NODE355\FOpt\UwB97XD\Aug-CC-pVTZ\C5H11O4(2)\ROOT\11-Aug-2017\ 0\\# opt freq int=ultrafine wb97xd/aug-cc-pvtz\\Titel\\0,2\H,2.3991341 129,-2.0152334576,1.0566122838\C,2.4973579948,-1.0439694222,0.57099714 87\H,2.6378673439,-0.284568331,1.3383348294\H,3.3795142129,-1.06093372 9,-0.0663833224\C,1.2601571802,-0.7417508826,-0.2534276965\H,1.1524005 751,-1.4922361993,-1.0427939033\C,-0.0103340824,-0.7096828825,0.595537 2988\H,0.1148143513,0.042361047,1.3741050435\H,-0.1253810417,-1.670349 5907,1.0989420704\C,-1.2577483541,-0.3891580146,-0.2261805377\H,-0.967 9885601,0.010061082,-1.1981051516\C,-2.2235399105,-1.5405325678,-0.374 9887375\H,-2.566759694,-1.8861637254,0.6002015583\H,-1.7149082746,-2.3 674432932,-0.870066187\H,-3.0869033687,-1.2590978048,-0.9751587427\O,1 .4002781816,0.446292315,-1.0243677663\O,1.5335446359,1.5623981068,-0.1 510299887\H,0.611900344,1.8543744132,-0.066113967\O,-2.0239377367,0.68 83993338,0.4061030802\O,-1.3854709097,1.8178546029,0.4053596875\\Versi on=EM64L-G09RevD.01\State=2-A\HF=-497.8679193\S2=0.754672\S2-1=0.\S2A= 0.750014\RMSD=5.496e-09\RMSF=1.833e-05\Dipole=-0.4423603,-1.5007821,0. 101595\Quadrupole=-1.3948886,0.643248,0.7516406,-0.0352037,2.8295498,0 .4140123\PG=C01 [X(C5H11O4)]\\@ IF YOU GIVE A BOY AND A PIG EVERYTHING THEY WANT, YOU'LL GET A BAD BOY AND A GOOD PIG. Job cpu time: 3 days 2 hours 30 minutes 42.5 seconds. File lengths (MBytes): RWF= 472 Int= 0 D2E= 0 Chk= 39 Scr= 1 Normal termination of Gaussian 09 at Fri Aug 11 09:09:18 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-r040.chk" ----- Titel ----- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. H,0,2.3991341129,-2.0152334576,1.0566122838 C,0,2.4973579948,-1.0439694222,0.5709971487 H,0,2.6378673439,-0.284568331,1.3383348294 H,0,3.3795142129,-1.060933729,-0.0663833224 C,0,1.2601571802,-0.7417508826,-0.2534276965 H,0,1.1524005751,-1.4922361993,-1.0427939033 C,0,-0.0103340824,-0.7096828825,0.5955372988 H,0,0.1148143513,0.042361047,1.3741050435 H,0,-0.1253810417,-1.6703495907,1.0989420704 C,0,-1.2577483541,-0.3891580146,-0.2261805377 H,0,-0.9679885601,0.010061082,-1.1981051516 C,0,-2.2235399105,-1.5405325678,-0.3749887375 H,0,-2.566759694,-1.8861637254,0.6002015583 H,0,-1.7149082746,-2.3674432932,-0.870066187 H,0,-3.0869033687,-1.2590978048,-0.9751587427 O,0,1.4002781816,0.446292315,-1.0243677663 O,0,1.5335446359,1.5623981068,-0.1510299887 H,0,0.611900344,1.8543744132,-0.066113967 O,0,-2.0239377367,0.6883993338,0.4061030802 O,0,-1.3854709097,1.8178546029,0.4053596875 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) 1.5171 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.0945 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.5284 calculate D2E/DX2 analytically ! ! R7 R(5,16) 1.4232 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0897 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.0907 calculate D2E/DX2 analytically ! ! R10 R(7,10) 1.5277 calculate D2E/DX2 analytically ! ! R11 R(10,11) 1.0899 calculate D2E/DX2 analytically ! ! R12 R(10,12) 1.5102 calculate D2E/DX2 analytically ! ! R13 R(10,19) 1.4656 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.0901 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.0898 calculate D2E/DX2 analytically ! ! R16 R(12,15) 1.0885 calculate D2E/DX2 analytically ! ! R17 R(16,17) 1.4234 calculate D2E/DX2 analytically ! ! R18 R(17,18) 0.9705 calculate D2E/DX2 analytically ! ! R19 R(19,20) 1.2974 calculate D2E/DX2 analytically ! ! A1 A(1,2,3) 108.6069 calculate D2E/DX2 analytically ! ! A2 A(1,2,4) 108.659 calculate D2E/DX2 analytically ! ! A3 A(1,2,5) 110.2436 calculate D2E/DX2 analytically ! ! A4 A(3,2,4) 108.6027 calculate D2E/DX2 analytically ! ! A5 A(3,2,5) 110.445 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 110.2317 calculate D2E/DX2 analytically ! ! A7 A(2,5,6) 109.6096 calculate D2E/DX2 analytically ! ! A8 A(2,5,7) 112.3475 calculate D2E/DX2 analytically ! ! A9 A(2,5,16) 112.3566 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 109.4605 calculate D2E/DX2 analytically ! ! A11 A(6,5,16) 101.0351 calculate D2E/DX2 analytically ! ! A12 A(7,5,16) 111.4217 calculate D2E/DX2 analytically ! ! A13 A(5,7,8) 108.4145 calculate D2E/DX2 analytically ! ! A14 A(5,7,9) 109.0012 calculate D2E/DX2 analytically ! ! A15 A(5,7,10) 112.6049 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 106.8716 calculate D2E/DX2 analytically ! ! A17 A(8,7,10) 109.4679 calculate D2E/DX2 analytically ! ! A18 A(9,7,10) 110.2994 calculate D2E/DX2 analytically ! ! A19 A(7,10,11) 109.8405 calculate D2E/DX2 analytically ! ! A20 A(7,10,12) 114.5335 calculate D2E/DX2 analytically ! ! A21 A(7,10,19) 110.4303 calculate D2E/DX2 analytically ! ! A22 A(11,10,12) 111.1866 calculate D2E/DX2 analytically ! ! A23 A(11,10,19) 104.7373 calculate D2E/DX2 analytically ! ! A24 A(12,10,19) 105.589 calculate D2E/DX2 analytically ! ! A25 A(10,12,13) 110.7905 calculate D2E/DX2 analytically ! ! A26 A(10,12,14) 108.9533 calculate D2E/DX2 analytically ! ! A27 A(10,12,15) 111.3747 calculate D2E/DX2 analytically ! ! A28 A(13,12,14) 108.227 calculate D2E/DX2 analytically ! ! A29 A(13,12,15) 108.9966 calculate D2E/DX2 analytically ! ! A30 A(14,12,15) 108.4154 calculate D2E/DX2 analytically ! ! A31 A(5,16,17) 109.3542 calculate D2E/DX2 analytically ! ! A32 A(16,17,18) 101.5759 calculate D2E/DX2 analytically ! ! A33 A(10,19,20) 112.4911 calculate D2E/DX2 analytically ! ! D1 D(1,2,5,6) -62.0249 calculate D2E/DX2 analytically ! ! D2 D(1,2,5,7) 59.9029 calculate D2E/DX2 analytically ! ! D3 D(1,2,5,16) -173.5088 calculate D2E/DX2 analytically ! ! D4 D(3,2,5,6) 177.9469 calculate D2E/DX2 analytically ! ! D5 D(3,2,5,7) -60.1252 calculate D2E/DX2 analytically ! ! D6 D(3,2,5,16) 66.4631 calculate D2E/DX2 analytically ! ! D7 D(4,2,5,6) 57.9316 calculate D2E/DX2 analytically ! ! D8 D(4,2,5,7) 179.8595 calculate D2E/DX2 analytically ! ! D9 D(4,2,5,16) -53.5522 calculate D2E/DX2 analytically ! ! D10 D(2,5,7,8) 58.0365 calculate D2E/DX2 analytically ! ! D11 D(2,5,7,9) -57.9505 calculate D2E/DX2 analytically ! ! D12 D(2,5,7,10) 179.3096 calculate D2E/DX2 analytically ! ! D13 D(6,5,7,8) -179.9509 calculate D2E/DX2 analytically ! ! D14 D(6,5,7,9) 64.0621 calculate D2E/DX2 analytically ! ! D15 D(6,5,7,10) -58.6778 calculate D2E/DX2 analytically ! ! D16 D(16,5,7,8) -69.0532 calculate D2E/DX2 analytically ! ! D17 D(16,5,7,9) 174.9598 calculate D2E/DX2 analytically ! ! D18 D(16,5,7,10) 52.2199 calculate D2E/DX2 analytically ! ! D19 D(2,5,16,17) -64.2111 calculate D2E/DX2 analytically ! ! D20 D(6,5,16,17) 179.0498 calculate D2E/DX2 analytically ! ! D21 D(7,5,16,17) 62.8736 calculate D2E/DX2 analytically ! ! D22 D(5,7,10,11) -14.9232 calculate D2E/DX2 analytically ! ! D23 D(5,7,10,12) 111.0235 calculate D2E/DX2 analytically ! ! D24 D(5,7,10,19) -129.9473 calculate D2E/DX2 analytically ! ! D25 D(8,7,10,11) 105.7476 calculate D2E/DX2 analytically ! ! D26 D(8,7,10,12) -128.3057 calculate D2E/DX2 analytically ! ! D27 D(8,7,10,19) -9.2765 calculate D2E/DX2 analytically ! ! D28 D(9,7,10,11) -136.9319 calculate D2E/DX2 analytically ! ! D29 D(9,7,10,12) -10.9852 calculate D2E/DX2 analytically ! ! D30 D(9,7,10,19) 108.044 calculate D2E/DX2 analytically ! ! D31 D(7,10,12,13) 59.0023 calculate D2E/DX2 analytically ! ! D32 D(7,10,12,14) -59.9534 calculate D2E/DX2 analytically ! ! D33 D(7,10,12,15) -179.4975 calculate D2E/DX2 analytically ! ! D34 D(11,10,12,13) -175.7546 calculate D2E/DX2 analytically ! ! D35 D(11,10,12,14) 65.2897 calculate D2E/DX2 analytically ! ! D36 D(11,10,12,15) -54.2544 calculate D2E/DX2 analytically ! ! D37 D(19,10,12,13) -62.7136 calculate D2E/DX2 analytically ! ! D38 D(19,10,12,14) 178.3307 calculate D2E/DX2 analytically ! ! D39 D(19,10,12,15) 58.7866 calculate D2E/DX2 analytically ! ! D40 D(7,10,19,20) 65.9835 calculate D2E/DX2 analytically ! ! D41 D(11,10,19,20) -52.2125 calculate D2E/DX2 analytically ! ! D42 D(12,10,19,20) -169.6874 calculate D2E/DX2 analytically ! ! D43 D(5,16,17,18) -92.7127 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 2.399134 -2.015233 1.056612 2 6 0 2.497358 -1.043969 0.570997 3 1 0 2.637867 -0.284568 1.338335 4 1 0 3.379514 -1.060934 -0.066383 5 6 0 1.260157 -0.741751 -0.253428 6 1 0 1.152401 -1.492236 -1.042794 7 6 0 -0.010334 -0.709683 0.595537 8 1 0 0.114814 0.042361 1.374105 9 1 0 -0.125381 -1.670350 1.098942 10 6 0 -1.257748 -0.389158 -0.226181 11 1 0 -0.967989 0.010061 -1.198105 12 6 0 -2.223540 -1.540533 -0.374989 13 1 0 -2.566760 -1.886164 0.600202 14 1 0 -1.714908 -2.367443 -0.870066 15 1 0 -3.086903 -1.259098 -0.975159 16 8 0 1.400278 0.446292 -1.024368 17 8 0 1.533545 1.562398 -0.151030 18 1 0 0.611900 1.854374 -0.066114 19 8 0 -2.023938 0.688399 0.406103 20 8 0 -1.385471 1.817855 0.405360 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090332 0.000000 3 H 1.769622 1.088687 0.000000 4 H 1.770015 1.088458 1.768054 0.000000 5 C 2.152959 1.517128 2.154254 2.151404 0.000000 6 H 2.497074 2.148063 3.055298 2.469703 1.094504 7 C 2.778955 2.529994 2.783063 3.471684 1.528371 8 H 3.090730 2.738907 2.544398 3.735041 2.139043 9 H 2.548316 2.747697 3.100523 3.743483 2.147304 10 C 4.202674 3.894239 4.199341 4.688392 2.542619 11 H 4.530241 4.031046 4.418431 4.618290 2.534220 12 C 4.862503 4.840283 5.305300 5.632004 3.576168 13 H 4.988494 5.133754 5.495279 6.040158 4.084563 14 H 4.556477 4.644506 5.306794 5.320340 3.445886 15 H 5.898851 5.798349 6.250997 6.532970 4.436832 16 O 3.374507 2.443287 2.765528 2.665866 1.423176 17 O 3.873899 2.871134 2.617063 3.208838 2.322569 18 H 4.407787 3.515858 3.263755 4.019790 2.682385 19 O 5.224592 4.844627 4.852643 5.699184 3.642196 20 O 5.425857 4.826368 4.634423 5.587043 3.739643 6 7 8 9 10 6 H 0.000000 7 C 2.156031 0.000000 8 H 3.045156 1.089679 0.000000 9 H 2.500297 1.090657 1.751224 0.000000 10 C 2.773528 1.527743 2.151988 2.163252 0.000000 11 H 2.603280 2.156916 2.791016 2.968197 1.089942 12 C 3.441696 2.555487 3.321563 2.567410 1.510152 13 H 4.084944 2.814150 3.392488 2.501129 2.153473 14 H 3.002879 2.793159 3.767140 2.624791 2.130070 15 H 4.246248 3.497745 4.178975 3.638906 2.159530 16 O 1.954399 2.439303 2.751045 3.363964 2.898307 17 O 3.204888 2.846625 2.578632 3.842541 3.406690 18 H 3.527867 2.720174 2.367429 3.784788 2.924833 19 O 4.116260 2.458682 2.434883 3.106162 1.465592 20 O 4.415274 2.883681 2.518273 3.773122 2.299143 11 12 13 14 15 11 H 0.000000 12 C 2.158303 0.000000 13 H 3.063600 1.090072 0.000000 14 H 2.513568 1.089766 1.766060 0.000000 15 H 2.479974 1.088488 1.773562 1.766874 0.000000 16 O 2.414367 4.183446 4.880263 4.200631 4.800581 17 O 3.124706 4.877911 5.410122 5.149089 5.476182 18 H 2.679355 4.434018 4.953734 4.887138 4.919474 19 O 2.036825 2.370250 2.638315 3.326001 2.613527 20 O 2.452246 3.548249 3.892706 4.387705 3.777346 16 17 18 19 20 16 O 0.000000 17 O 1.423436 0.000000 18 H 1.876828 0.970510 0.000000 19 O 3.718887 3.705395 2.920638 0.000000 20 O 3.418436 2.982529 2.052587 1.297424 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 -2.419977 -1.958879 -1.108029 2 6 0 -2.510067 -0.992205 -0.611794 3 1 0 -2.629769 -0.221593 -1.371445 4 1 0 -3.400329 -1.003810 0.014337 5 6 0 -1.279046 -0.718312 0.231561 6 1 0 -1.192237 -1.479791 1.012940 7 6 0 0.002363 -0.694798 -0.601119 8 1 0 -0.101947 0.068367 -1.371898 9 1 0 0.109652 -1.650910 -1.114802 10 6 0 1.243898 -0.402720 0.239880 11 1 0 0.947808 -0.011026 1.212958 12 6 0 2.190771 -1.569976 0.386527 13 1 0 2.541137 -1.908843 -0.588496 14 1 0 1.663891 -2.395188 0.865077 15 1 0 3.050543 -1.308621 1.000768 16 8 0 -1.411440 0.462275 1.015216 17 8 0 -1.517342 1.590700 0.154046 18 1 0 -0.590524 1.870008 0.084158 19 8 0 2.033687 0.670939 -0.369586 20 8 0 1.411874 1.809629 -0.362912 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2324721 1.1805657 0.8914539 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 508.1760126697 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 508.1635048914 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.40D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-r040.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 = 0.7547 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.867919332 A.U. after 1 cycles NFock= 1 Conv=0.32D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 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 0.94020717D+02 **** Warning!!: The largest beta MO coefficient is 0.92596126D+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= 6.92D+01 1.77D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 7.31D-14 1.59D-09 XBig12= 7.48D+00 4.45D-01. 60 vectors produced by pass 2 Test12= 7.31D-14 1.59D-09 XBig12= 4.41D-01 8.21D-02. 60 vectors produced by pass 3 Test12= 7.31D-14 1.59D-09 XBig12= 8.85D-03 1.12D-02. 60 vectors produced by pass 4 Test12= 7.31D-14 1.59D-09 XBig12= 1.30D-04 1.19D-03. 60 vectors produced by pass 5 Test12= 7.31D-14 1.59D-09 XBig12= 1.26D-06 7.83D-05. 60 vectors produced by pass 6 Test12= 7.31D-14 1.59D-09 XBig12= 1.28D-08 8.18D-06. 39 vectors produced by pass 7 Test12= 7.31D-14 1.59D-09 XBig12= 1.46D-10 8.97D-07. 4 vectors produced by pass 8 Test12= 7.31D-14 1.59D-09 XBig12= 1.46D-12 7.45D-08. 3 vectors produced by pass 9 Test12= 7.31D-14 1.59D-09 XBig12= 6.63D-14 1.57D-08. 3 vectors produced by pass 10 Test12= 7.31D-14 1.59D-09 XBig12= 4.36D-15 4.89D-09. 3 vectors produced by pass 11 Test12= 7.31D-14 1.59D-09 XBig12= 7.54D-15 1.18D-08. 3 vectors produced by pass 12 Test12= 7.31D-14 1.59D-09 XBig12= 6.38D-15 5.27D-09. 3 vectors produced by pass 13 Test12= 7.31D-14 1.59D-09 XBig12= 5.10D-15 8.07D-09. 1 vectors produced by pass 14 Test12= 7.31D-14 1.59D-09 XBig12= 8.57D-16 1.77D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 479 with 63 vectors. Isotropic polarizability for W= 0.000000 82.12 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 -- -19.38800 -19.33859 -19.31055 -19.29761 -10.36674 Alpha occ. eigenvalues -- -10.35280 -10.30351 -10.30217 -10.28024 -1.32421 Alpha occ. eigenvalues -- -1.23124 -1.01892 -1.00156 -0.89934 -0.85541 Alpha occ. eigenvalues -- -0.80884 -0.72330 -0.70354 -0.64150 -0.61919 Alpha occ. eigenvalues -- -0.60677 -0.59307 -0.57937 -0.56620 -0.53100 Alpha occ. eigenvalues -- -0.51200 -0.50431 -0.49973 -0.48167 -0.47630 Alpha occ. eigenvalues -- -0.45722 -0.44356 -0.43011 -0.38965 -0.38131 Alpha occ. eigenvalues -- -0.37455 -0.35598 Alpha virt. eigenvalues -- 0.02542 0.03400 0.03706 0.04456 0.05297 Alpha virt. eigenvalues -- 0.05510 0.05692 0.06549 0.06864 0.07821 Alpha virt. eigenvalues -- 0.08185 0.09473 0.10367 0.10856 0.11199 Alpha virt. eigenvalues -- 0.11461 0.11660 0.12585 0.12674 0.13212 Alpha virt. eigenvalues -- 0.13552 0.13790 0.14521 0.14668 0.14854 Alpha virt. eigenvalues -- 0.15134 0.15461 0.16451 0.17062 0.17569 Alpha virt. eigenvalues -- 0.18374 0.18492 0.19089 0.20702 0.21354 Alpha virt. eigenvalues -- 0.21563 0.22049 0.22143 0.22625 0.23065 Alpha virt. eigenvalues -- 0.23477 0.23900 0.24198 0.24624 0.25067 Alpha virt. eigenvalues -- 0.25472 0.26497 0.27200 0.27529 0.27661 Alpha virt. eigenvalues -- 0.28127 0.28929 0.29211 0.29702 0.30070 Alpha virt. eigenvalues -- 0.30641 0.30861 0.31694 0.32131 0.32700 Alpha virt. eigenvalues -- 0.33212 0.33512 0.33921 0.34958 0.35558 Alpha virt. eigenvalues -- 0.35681 0.36305 0.37679 0.37848 0.38226 Alpha virt. eigenvalues -- 0.38452 0.38718 0.39200 0.39297 0.39739 Alpha virt. eigenvalues -- 0.40226 0.40742 0.41947 0.42330 0.42863 Alpha virt. eigenvalues -- 0.43231 0.43532 0.43764 0.43954 0.45131 Alpha virt. eigenvalues -- 0.45324 0.45649 0.46244 0.46680 0.47234 Alpha virt. eigenvalues -- 0.47657 0.47718 0.48791 0.49354 0.49823 Alpha virt. eigenvalues -- 0.50212 0.51255 0.52267 0.52872 0.53092 Alpha virt. eigenvalues -- 0.53429 0.53730 0.54176 0.55019 0.55430 Alpha virt. eigenvalues -- 0.55933 0.56513 0.56977 0.57804 0.57974 Alpha virt. eigenvalues -- 0.58734 0.59990 0.60086 0.60740 0.61450 Alpha virt. eigenvalues -- 0.61748 0.62323 0.63489 0.63952 0.64374 Alpha virt. eigenvalues -- 0.64961 0.65941 0.66870 0.67648 0.68575 Alpha virt. eigenvalues -- 0.70014 0.71147 0.71586 0.72535 0.73102 Alpha virt. eigenvalues -- 0.73537 0.73785 0.74868 0.76032 0.76510 Alpha virt. eigenvalues -- 0.77225 0.78383 0.78564 0.79055 0.79888 Alpha virt. eigenvalues -- 0.80101 0.81288 0.81372 0.82682 0.83461 Alpha virt. eigenvalues -- 0.84020 0.84339 0.84992 0.85318 0.86172 Alpha virt. eigenvalues -- 0.86974 0.87419 0.87862 0.88494 0.88787 Alpha virt. eigenvalues -- 0.89414 0.90720 0.90777 0.91870 0.92471 Alpha virt. eigenvalues -- 0.93604 0.93959 0.94432 0.94579 0.95303 Alpha virt. eigenvalues -- 0.95365 0.96210 0.96522 0.97409 0.97654 Alpha virt. eigenvalues -- 0.98504 0.99115 1.00595 1.01142 1.01314 Alpha virt. eigenvalues -- 1.02099 1.02392 1.02934 1.03498 1.04769 Alpha virt. eigenvalues -- 1.05754 1.06466 1.07236 1.07941 1.08490 Alpha virt. eigenvalues -- 1.09284 1.09821 1.10994 1.11472 1.11992 Alpha virt. eigenvalues -- 1.13031 1.13065 1.13921 1.14244 1.14665 Alpha virt. eigenvalues -- 1.15782 1.16193 1.16508 1.17981 1.18859 Alpha virt. eigenvalues -- 1.19929 1.20875 1.21326 1.21703 1.22857 Alpha virt. eigenvalues -- 1.23251 1.24427 1.25144 1.25844 1.26236 Alpha virt. eigenvalues -- 1.26982 1.27772 1.28713 1.29573 1.30054 Alpha virt. eigenvalues -- 1.30597 1.31624 1.32367 1.33767 1.34131 Alpha virt. eigenvalues -- 1.35220 1.35572 1.36356 1.36802 1.37156 Alpha virt. eigenvalues -- 1.39124 1.39478 1.39893 1.41110 1.42915 Alpha virt. eigenvalues -- 1.43280 1.44467 1.45307 1.45567 1.46928 Alpha virt. eigenvalues -- 1.47812 1.48500 1.49796 1.50668 1.50915 Alpha virt. eigenvalues -- 1.51643 1.52934 1.53746 1.54216 1.54763 Alpha virt. eigenvalues -- 1.55171 1.56326 1.56422 1.57094 1.57879 Alpha virt. eigenvalues -- 1.59206 1.59664 1.60562 1.60819 1.61034 Alpha virt. eigenvalues -- 1.62120 1.62681 1.63493 1.64601 1.66038 Alpha virt. eigenvalues -- 1.66605 1.66964 1.67448 1.67790 1.68572 Alpha virt. eigenvalues -- 1.70106 1.70867 1.71948 1.72598 1.72706 Alpha virt. eigenvalues -- 1.73132 1.74892 1.75872 1.76492 1.77537 Alpha virt. eigenvalues -- 1.78263 1.79322 1.80221 1.80624 1.81788 Alpha virt. eigenvalues -- 1.82634 1.82752 1.83506 1.84576 1.85294 Alpha virt. eigenvalues -- 1.86266 1.87537 1.88502 1.89578 1.90453 Alpha virt. eigenvalues -- 1.91273 1.92355 1.93246 1.93688 1.93956 Alpha virt. eigenvalues -- 1.95026 1.97127 1.98251 1.98566 2.00293 Alpha virt. eigenvalues -- 2.01894 2.02547 2.04417 2.04746 2.06838 Alpha virt. eigenvalues -- 2.07107 2.08015 2.09239 2.10190 2.11149 Alpha virt. eigenvalues -- 2.11428 2.13084 2.13475 2.14465 2.14503 Alpha virt. eigenvalues -- 2.15602 2.17042 2.18328 2.18854 2.19367 Alpha virt. eigenvalues -- 2.20912 2.21775 2.23668 2.23932 2.25187 Alpha virt. eigenvalues -- 2.25364 2.26491 2.28586 2.30019 2.31276 Alpha virt. eigenvalues -- 2.32182 2.32920 2.34504 2.35918 2.36761 Alpha virt. eigenvalues -- 2.38760 2.39957 2.42982 2.43407 2.44513 Alpha virt. eigenvalues -- 2.46468 2.47393 2.49310 2.49770 2.50980 Alpha virt. eigenvalues -- 2.52502 2.52978 2.53923 2.57482 2.58675 Alpha virt. eigenvalues -- 2.59979 2.61587 2.63285 2.65060 2.65543 Alpha virt. eigenvalues -- 2.67641 2.70804 2.73596 2.74447 2.75428 Alpha virt. eigenvalues -- 2.78058 2.78824 2.79217 2.81727 2.82037 Alpha virt. eigenvalues -- 2.84641 2.87309 2.89057 2.89734 2.92609 Alpha virt. eigenvalues -- 2.94397 2.97298 2.97561 3.00764 3.02504 Alpha virt. eigenvalues -- 3.03406 3.04453 3.08334 3.10140 3.12442 Alpha virt. eigenvalues -- 3.14581 3.16124 3.17798 3.19934 3.21364 Alpha virt. eigenvalues -- 3.22412 3.23444 3.24990 3.26057 3.28202 Alpha virt. eigenvalues -- 3.30148 3.31779 3.34816 3.34987 3.36168 Alpha virt. eigenvalues -- 3.37143 3.40534 3.41276 3.41494 3.43832 Alpha virt. eigenvalues -- 3.44124 3.44967 3.45732 3.47525 3.48325 Alpha virt. eigenvalues -- 3.49602 3.50515 3.51300 3.51905 3.52912 Alpha virt. eigenvalues -- 3.54198 3.57452 3.58474 3.59474 3.60644 Alpha virt. eigenvalues -- 3.61747 3.64295 3.65342 3.66395 3.67405 Alpha virt. eigenvalues -- 3.68616 3.69706 3.70589 3.72882 3.73541 Alpha virt. eigenvalues -- 3.74933 3.76519 3.77060 3.78028 3.79864 Alpha virt. eigenvalues -- 3.80996 3.83531 3.84521 3.86632 3.87649 Alpha virt. eigenvalues -- 3.89308 3.89670 3.91290 3.92027 3.93653 Alpha virt. eigenvalues -- 3.96233 3.97366 3.98270 3.99133 4.00294 Alpha virt. eigenvalues -- 4.00413 4.03708 4.05124 4.06091 4.06623 Alpha virt. eigenvalues -- 4.07685 4.08241 4.09425 4.09726 4.11560 Alpha virt. eigenvalues -- 4.13848 4.15928 4.17752 4.18236 4.19346 Alpha virt. eigenvalues -- 4.20719 4.23062 4.23947 4.25340 4.27760 Alpha virt. eigenvalues -- 4.29962 4.31031 4.33731 4.36372 4.36958 Alpha virt. eigenvalues -- 4.38221 4.39351 4.40225 4.41670 4.42633 Alpha virt. eigenvalues -- 4.44495 4.46755 4.47689 4.49087 4.49683 Alpha virt. eigenvalues -- 4.50380 4.52652 4.55314 4.56916 4.57379 Alpha virt. eigenvalues -- 4.58892 4.59668 4.60608 4.62706 4.63692 Alpha virt. eigenvalues -- 4.64226 4.66988 4.69196 4.70450 4.73983 Alpha virt. eigenvalues -- 4.74418 4.76507 4.78667 4.79431 4.82336 Alpha virt. eigenvalues -- 4.82608 4.85438 4.87159 4.88317 4.89279 Alpha virt. eigenvalues -- 4.91636 4.92475 4.93738 4.95909 4.98540 Alpha virt. eigenvalues -- 5.00152 5.01296 5.03310 5.05147 5.05629 Alpha virt. eigenvalues -- 5.06621 5.08741 5.10752 5.11126 5.12756 Alpha virt. eigenvalues -- 5.14628 5.15314 5.17488 5.18167 5.19607 Alpha virt. eigenvalues -- 5.21675 5.23134 5.24217 5.24577 5.27937 Alpha virt. eigenvalues -- 5.29474 5.31009 5.32798 5.35609 5.36329 Alpha virt. eigenvalues -- 5.40388 5.42615 5.44013 5.44978 5.48791 Alpha virt. eigenvalues -- 5.50474 5.52794 5.53215 5.57959 5.61445 Alpha virt. eigenvalues -- 5.62700 5.65129 5.65597 5.67564 5.71803 Alpha virt. eigenvalues -- 5.74871 5.80661 5.82982 5.87272 5.88974 Alpha virt. eigenvalues -- 5.90123 5.91974 5.92959 5.94491 5.96157 Alpha virt. eigenvalues -- 5.97552 5.98567 6.05932 6.10711 6.12477 Alpha virt. eigenvalues -- 6.16658 6.22617 6.27619 6.29964 6.30705 Alpha virt. eigenvalues -- 6.34605 6.37487 6.40481 6.44464 6.45493 Alpha virt. eigenvalues -- 6.47429 6.49574 6.51751 6.53670 6.54978 Alpha virt. eigenvalues -- 6.56568 6.58203 6.61342 6.62446 6.64986 Alpha virt. eigenvalues -- 6.67809 6.69334 6.73662 6.75429 6.78875 Alpha virt. eigenvalues -- 6.82437 6.84191 6.86932 6.92143 6.94850 Alpha virt. eigenvalues -- 6.96506 6.99589 7.03247 7.03948 7.05148 Alpha virt. eigenvalues -- 7.07048 7.12773 7.15435 7.16617 7.18251 Alpha virt. eigenvalues -- 7.24642 7.27153 7.29818 7.33398 7.39131 Alpha virt. eigenvalues -- 7.42725 7.45585 7.50545 7.66612 7.76006 Alpha virt. eigenvalues -- 7.81550 7.83295 7.98345 8.27003 8.38332 Alpha virt. eigenvalues -- 8.41521 13.71066 14.95962 15.36379 15.66818 Alpha virt. eigenvalues -- 17.47366 17.65092 17.93856 18.74770 19.35225 Beta occ. eigenvalues -- -19.37845 -19.32237 -19.31049 -19.29761 -10.36710 Beta occ. eigenvalues -- -10.35280 -10.30327 -10.30217 -10.28022 -1.29542 Beta occ. eigenvalues -- -1.23116 -1.01628 -0.97816 -0.88989 -0.84816 Beta occ. eigenvalues -- -0.80833 -0.71683 -0.70176 -0.62631 -0.60395 Beta occ. eigenvalues -- -0.60232 -0.58214 -0.57278 -0.54040 -0.51927 Beta occ. eigenvalues -- -0.50713 -0.49982 -0.49621 -0.48074 -0.47471 Beta occ. eigenvalues -- -0.44587 -0.43538 -0.42957 -0.37726 -0.37162 Beta occ. eigenvalues -- -0.35474 Beta virt. eigenvalues -- -0.04899 0.02542 0.03416 0.03708 0.04486 Beta virt. eigenvalues -- 0.05343 0.05514 0.05724 0.06619 0.06916 Beta virt. eigenvalues -- 0.07845 0.08192 0.09472 0.10404 0.10870 Beta virt. eigenvalues -- 0.11224 0.11526 0.11668 0.12620 0.12699 Beta virt. eigenvalues -- 0.13388 0.13653 0.13815 0.14574 0.14770 Beta virt. eigenvalues -- 0.14918 0.15349 0.15480 0.16486 0.17071 Beta virt. eigenvalues -- 0.17679 0.18445 0.18576 0.19229 0.20778 Beta virt. eigenvalues -- 0.21523 0.21828 0.22148 0.22215 0.22736 Beta virt. eigenvalues -- 0.23130 0.23545 0.23991 0.24260 0.24805 Beta virt. eigenvalues -- 0.25374 0.25726 0.26555 0.27219 0.27736 Beta virt. eigenvalues -- 0.27762 0.28226 0.29021 0.29357 0.29731 Beta virt. eigenvalues -- 0.30230 0.30687 0.30911 0.31751 0.32173 Beta virt. eigenvalues -- 0.32761 0.33228 0.33528 0.33964 0.34978 Beta virt. eigenvalues -- 0.35610 0.35699 0.36370 0.37743 0.37910 Beta virt. eigenvalues -- 0.38236 0.38451 0.38740 0.39252 0.39296 Beta virt. eigenvalues -- 0.39788 0.40243 0.40781 0.41966 0.42375 Beta virt. eigenvalues -- 0.42888 0.43311 0.43560 0.43785 0.43981 Beta virt. eigenvalues -- 0.45153 0.45343 0.45666 0.46253 0.46741 Beta virt. eigenvalues -- 0.47253 0.47673 0.47718 0.48825 0.49439 Beta virt. eigenvalues -- 0.49840 0.50236 0.51270 0.52287 0.52888 Beta virt. eigenvalues -- 0.53109 0.53431 0.53752 0.54181 0.55062 Beta virt. eigenvalues -- 0.55436 0.55961 0.56575 0.56994 0.57832 Beta virt. eigenvalues -- 0.58019 0.58744 0.60006 0.60120 0.60882 Beta virt. eigenvalues -- 0.61501 0.61772 0.62390 0.63537 0.63990 Beta virt. eigenvalues -- 0.64507 0.65008 0.65981 0.66893 0.67672 Beta virt. eigenvalues -- 0.68620 0.70036 0.71203 0.71627 0.72563 Beta virt. eigenvalues -- 0.73222 0.73579 0.73851 0.74881 0.76226 Beta virt. eigenvalues -- 0.76591 0.77402 0.78589 0.78787 0.79200 Beta virt. eigenvalues -- 0.79903 0.80157 0.81342 0.81508 0.82782 Beta virt. eigenvalues -- 0.83552 0.84056 0.84389 0.85092 0.85346 Beta virt. eigenvalues -- 0.86423 0.87036 0.87499 0.87898 0.88538 Beta virt. eigenvalues -- 0.88799 0.89515 0.90790 0.90863 0.91895 Beta virt. eigenvalues -- 0.92513 0.93656 0.94099 0.94468 0.94680 Beta virt. eigenvalues -- 0.95340 0.95481 0.96245 0.96563 0.97462 Beta virt. eigenvalues -- 0.97679 0.98593 0.99175 1.00640 1.01221 Beta virt. eigenvalues -- 1.01353 1.02143 1.02539 1.02951 1.03632 Beta virt. eigenvalues -- 1.04843 1.05883 1.06554 1.07267 1.08059 Beta virt. eigenvalues -- 1.08611 1.09321 1.09843 1.11045 1.11533 Beta virt. eigenvalues -- 1.12061 1.13108 1.13180 1.14005 1.14252 Beta virt. eigenvalues -- 1.14738 1.15825 1.16273 1.16577 1.18045 Beta virt. eigenvalues -- 1.18921 1.19981 1.20945 1.21358 1.21749 Beta virt. eigenvalues -- 1.22931 1.23357 1.24445 1.25258 1.25858 Beta virt. eigenvalues -- 1.26280 1.27072 1.27791 1.28753 1.29639 Beta virt. eigenvalues -- 1.30091 1.30638 1.31652 1.32401 1.33833 Beta virt. eigenvalues -- 1.34164 1.35265 1.35638 1.36428 1.36816 Beta virt. eigenvalues -- 1.37261 1.39250 1.39608 1.40042 1.41130 Beta virt. eigenvalues -- 1.42931 1.43348 1.44536 1.45500 1.45695 Beta virt. eigenvalues -- 1.47154 1.47887 1.48522 1.49840 1.50734 Beta virt. eigenvalues -- 1.50966 1.51729 1.53049 1.53814 1.54291 Beta virt. eigenvalues -- 1.54778 1.55257 1.56367 1.56482 1.57155 Beta virt. eigenvalues -- 1.57925 1.59280 1.59697 1.60621 1.60841 Beta virt. eigenvalues -- 1.61078 1.62164 1.62731 1.63552 1.64624 Beta virt. eigenvalues -- 1.66094 1.66660 1.67034 1.67527 1.67960 Beta virt. eigenvalues -- 1.68624 1.70191 1.70942 1.72063 1.72689 Beta virt. eigenvalues -- 1.72833 1.73214 1.74931 1.75878 1.76554 Beta virt. eigenvalues -- 1.77606 1.78351 1.79398 1.80291 1.80705 Beta virt. eigenvalues -- 1.81843 1.82699 1.82852 1.83573 1.84656 Beta virt. eigenvalues -- 1.85342 1.86375 1.87694 1.88591 1.89782 Beta virt. eigenvalues -- 1.90572 1.91318 1.92475 1.93384 1.93743 Beta virt. eigenvalues -- 1.94103 1.95194 1.97352 1.98452 1.98703 Beta virt. eigenvalues -- 2.00375 2.01986 2.02911 2.04595 2.05015 Beta virt. eigenvalues -- 2.06961 2.07333 2.08144 2.09287 2.10334 Beta virt. eigenvalues -- 2.11250 2.11649 2.13197 2.13621 2.14639 Beta virt. eigenvalues -- 2.15590 2.15872 2.17128 2.18849 2.19120 Beta virt. eigenvalues -- 2.19502 2.21497 2.22136 2.23844 2.24119 Beta virt. eigenvalues -- 2.25347 2.25718 2.26945 2.28998 2.30453 Beta virt. eigenvalues -- 2.31550 2.32281 2.33207 2.34792 2.36226 Beta virt. eigenvalues -- 2.37019 2.38903 2.40404 2.43071 2.43750 Beta virt. eigenvalues -- 2.44817 2.46682 2.47609 2.49547 2.50214 Beta virt. eigenvalues -- 2.51333 2.52664 2.53211 2.54163 2.57577 Beta virt. eigenvalues -- 2.58828 2.60210 2.61847 2.63506 2.65180 Beta virt. eigenvalues -- 2.65945 2.68015 2.71073 2.73902 2.74590 Beta virt. eigenvalues -- 2.75645 2.78238 2.79119 2.79505 2.82016 Beta virt. eigenvalues -- 2.82264 2.84894 2.87579 2.89161 2.90235 Beta virt. eigenvalues -- 2.92767 2.94522 2.97408 2.97641 3.00855 Beta virt. eigenvalues -- 3.02638 3.03760 3.04682 3.08543 3.10260 Beta virt. eigenvalues -- 3.12544 3.14665 3.16416 3.18704 3.20124 Beta virt. eigenvalues -- 3.21499 3.22469 3.23719 3.25141 3.26454 Beta virt. eigenvalues -- 3.28500 3.30320 3.32101 3.35036 3.35097 Beta virt. eigenvalues -- 3.36398 3.37534 3.40594 3.41334 3.41679 Beta virt. eigenvalues -- 3.43986 3.44187 3.45108 3.45765 3.47619 Beta virt. eigenvalues -- 3.48393 3.49629 3.50708 3.51450 3.51932 Beta virt. eigenvalues -- 3.53046 3.54238 3.57548 3.58543 3.59678 Beta virt. eigenvalues -- 3.60692 3.61852 3.64344 3.65371 3.66463 Beta virt. eigenvalues -- 3.67474 3.68648 3.69762 3.70613 3.72903 Beta virt. eigenvalues -- 3.73549 3.75008 3.76577 3.77100 3.78054 Beta virt. eigenvalues -- 3.79922 3.81062 3.83555 3.84589 3.86685 Beta virt. eigenvalues -- 3.87753 3.89415 3.89736 3.91345 3.92095 Beta virt. eigenvalues -- 3.93734 3.96269 3.97427 3.98479 3.99199 Beta virt. eigenvalues -- 4.00407 4.00462 4.03769 4.05171 4.06145 Beta virt. eigenvalues -- 4.06745 4.07793 4.08361 4.09451 4.09828 Beta virt. eigenvalues -- 4.11675 4.14041 4.15978 4.17811 4.18352 Beta virt. eigenvalues -- 4.19450 4.20784 4.23164 4.24104 4.25505 Beta virt. eigenvalues -- 4.27945 4.30230 4.31937 4.33929 4.36407 Beta virt. eigenvalues -- 4.37261 4.38959 4.39415 4.40359 4.41740 Beta virt. eigenvalues -- 4.42877 4.45174 4.46821 4.47895 4.49213 Beta virt. eigenvalues -- 4.49862 4.50448 4.52895 4.55535 4.57224 Beta virt. eigenvalues -- 4.57709 4.58969 4.59701 4.61001 4.62964 Beta virt. eigenvalues -- 4.63873 4.64470 4.67550 4.69323 4.70622 Beta virt. eigenvalues -- 4.74381 4.74660 4.76679 4.78918 4.79612 Beta virt. eigenvalues -- 4.82561 4.82996 4.85610 4.87411 4.88481 Beta virt. eigenvalues -- 4.89693 4.91772 4.92673 4.93962 4.95981 Beta virt. eigenvalues -- 4.98644 5.00277 5.01384 5.03364 5.05200 Beta virt. eigenvalues -- 5.05687 5.06743 5.08805 5.10837 5.11246 Beta virt. eigenvalues -- 5.12849 5.14742 5.15386 5.17625 5.18211 Beta virt. eigenvalues -- 5.19635 5.21714 5.23175 5.24307 5.24637 Beta virt. eigenvalues -- 5.28064 5.29572 5.31038 5.32846 5.35671 Beta virt. eigenvalues -- 5.36382 5.40426 5.42649 5.44133 5.45057 Beta virt. eigenvalues -- 5.48856 5.50537 5.52931 5.53255 5.58099 Beta virt. eigenvalues -- 5.61515 5.62836 5.65185 5.65643 5.67606 Beta virt. eigenvalues -- 5.72078 5.75156 5.80893 5.83263 5.87484 Beta virt. eigenvalues -- 5.89184 5.90387 5.92156 5.93203 5.94852 Beta virt. eigenvalues -- 5.97014 5.98277 5.99743 6.07026 6.10775 Beta virt. eigenvalues -- 6.12647 6.17014 6.23902 6.28089 6.30954 Beta virt. eigenvalues -- 6.33397 6.35345 6.37716 6.42014 6.45879 Beta virt. eigenvalues -- 6.46187 6.48987 6.51102 6.52924 6.54011 Beta virt. eigenvalues -- 6.55180 6.56714 6.58424 6.62065 6.64237 Beta virt. eigenvalues -- 6.66452 6.68428 6.71625 6.74302 6.76190 Beta virt. eigenvalues -- 6.79101 6.82607 6.87788 6.90173 6.94701 Beta virt. eigenvalues -- 6.96663 6.99076 7.00288 7.04033 7.04686 Beta virt. eigenvalues -- 7.05996 7.07670 7.12987 7.16805 7.18071 Beta virt. eigenvalues -- 7.20122 7.25390 7.29804 7.31095 7.33645 Beta virt. eigenvalues -- 7.40710 7.42926 7.47578 7.51576 7.66697 Beta virt. eigenvalues -- 7.76054 7.82445 7.83437 7.99587 8.27039 Beta virt. eigenvalues -- 8.38958 8.41874 13.73851 14.97221 15.36601 Beta virt. eigenvalues -- 15.66897 17.47367 17.65093 17.93871 18.74756 Beta virt. eigenvalues -- 19.35247 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.369497 0.401859 -0.000075 -0.003289 -0.007432 0.000224 2 C 0.401859 6.374807 0.426696 0.423419 -0.342592 -0.146956 3 H -0.000075 0.426696 0.381923 -0.006356 -0.041442 -0.004070 4 H -0.003289 0.423419 -0.006356 0.383650 -0.016219 -0.014716 5 C -0.007432 -0.342592 -0.041442 -0.016219 5.751154 0.233673 6 H 0.000224 -0.146956 -0.004070 -0.014716 0.233673 0.547566 7 C -0.006226 0.149195 -0.020195 0.001840 -0.023733 -0.089352 8 H -0.003147 -0.077918 -0.035105 -0.002312 0.024223 0.034017 9 H -0.013769 -0.005179 0.004199 -0.000369 0.027599 -0.023840 10 C 0.005017 -0.045142 0.002327 0.006343 -0.003970 0.031865 11 H 0.000857 0.000986 -0.000608 -0.000039 0.039918 -0.015996 12 C 0.000259 0.014457 0.001340 0.000369 -0.075024 0.000919 13 H 0.000399 0.004152 0.000254 0.000254 -0.012793 -0.001460 14 H -0.000410 -0.000647 0.000121 -0.000339 0.011342 0.003663 15 H 0.000005 0.000605 0.000070 0.000081 -0.007488 -0.000640 16 O -0.008403 0.062364 0.006526 -0.003997 -0.222072 -0.012471 17 O 0.002383 0.023583 0.014399 0.000330 -0.120066 0.015190 18 H -0.000725 -0.002664 -0.002270 0.001063 0.029567 -0.002794 19 O -0.000886 -0.004878 0.000017 -0.000744 0.034651 0.003715 20 O 0.001041 0.008782 0.000326 0.000144 -0.005695 -0.003470 7 8 9 10 11 12 1 H -0.006226 -0.003147 -0.013769 0.005017 0.000857 0.000259 2 C 0.149195 -0.077918 -0.005179 -0.045142 0.000986 0.014457 3 H -0.020195 -0.035105 0.004199 0.002327 -0.000608 0.001340 4 H 0.001840 -0.002312 -0.000369 0.006343 -0.000039 0.000369 5 C -0.023733 0.024223 0.027599 -0.003970 0.039918 -0.075024 6 H -0.089352 0.034017 -0.023840 0.031865 -0.015996 0.000919 7 C 6.152414 0.435654 0.234105 -0.266867 0.001587 0.018585 8 H 0.435654 0.753008 -0.178160 -0.035004 0.000953 -0.026741 9 H 0.234105 -0.178160 0.809897 -0.257701 -0.008257 -0.010129 10 C -0.266867 -0.035004 -0.257701 6.264375 0.350588 -0.361633 11 H 0.001587 0.000953 -0.008257 0.350588 0.509593 -0.190612 12 C 0.018585 -0.026741 -0.010129 -0.361633 -0.190612 6.413429 13 H -0.026960 -0.006479 -0.028634 0.009367 -0.014619 0.403871 14 H -0.000268 0.006890 -0.000189 -0.021337 0.013798 0.353779 15 H 0.000391 -0.004615 0.004735 -0.080819 -0.037027 0.523045 16 O -0.002753 0.011232 -0.010207 0.021448 -0.016043 -0.004242 17 O -0.021677 -0.005527 0.010650 0.004620 0.002771 0.002269 18 H -0.001099 -0.013712 0.005594 0.008324 0.006582 0.000789 19 O 0.051839 0.023935 0.023577 -0.227235 -0.064890 0.066830 20 O 0.027070 -0.071865 0.022151 -0.062555 0.027944 -0.004857 13 14 15 16 17 18 1 H 0.000399 -0.000410 0.000005 -0.008403 0.002383 -0.000725 2 C 0.004152 -0.000647 0.000605 0.062364 0.023583 -0.002664 3 H 0.000254 0.000121 0.000070 0.006526 0.014399 -0.002270 4 H 0.000254 -0.000339 0.000081 -0.003997 0.000330 0.001063 5 C -0.012793 0.011342 -0.007488 -0.222072 -0.120066 0.029567 6 H -0.001460 0.003663 -0.000640 -0.012471 0.015190 -0.002794 7 C -0.026960 -0.000268 0.000391 -0.002753 -0.021677 -0.001099 8 H -0.006479 0.006890 -0.004615 0.011232 -0.005527 -0.013712 9 H -0.028634 -0.000189 0.004735 -0.010207 0.010650 0.005594 10 C 0.009367 -0.021337 -0.080819 0.021448 0.004620 0.008324 11 H -0.014619 0.013798 -0.037027 -0.016043 0.002771 0.006582 12 C 0.403871 0.353779 0.523045 -0.004242 0.002269 0.000789 13 H 0.399558 -0.022176 0.014453 -0.000558 0.000216 0.000069 14 H -0.022176 0.380961 -0.020871 0.000125 0.000236 -0.000573 15 H 0.014453 -0.020871 0.396892 -0.000033 -0.000211 0.000240 16 O -0.000558 0.000125 -0.000033 8.889852 -0.230874 0.032443 17 O 0.000216 0.000236 -0.000211 -0.230874 8.608541 0.155310 18 H 0.000069 -0.000573 0.000240 0.032443 0.155310 0.496532 19 O 0.010736 -0.001042 0.027726 0.005157 -0.000544 -0.008101 20 O -0.004638 -0.000413 -0.003809 0.001006 -0.017751 0.003320 19 20 1 H -0.000886 0.001041 2 C -0.004878 0.008782 3 H 0.000017 0.000326 4 H -0.000744 0.000144 5 C 0.034651 -0.005695 6 H 0.003715 -0.003470 7 C 0.051839 0.027070 8 H 0.023935 -0.071865 9 H 0.023577 0.022151 10 C -0.227235 -0.062555 11 H -0.064890 0.027944 12 C 0.066830 -0.004857 13 H 0.010736 -0.004638 14 H -0.001042 -0.000413 15 H 0.027726 -0.003809 16 O 0.005157 0.001006 17 O -0.000544 -0.017751 18 H -0.008101 0.003320 19 O 8.640160 -0.319443 20 O -0.319443 8.778369 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H -0.000773 0.000683 -0.000068 0.000275 0.000113 -0.000541 2 C 0.000683 0.004266 0.001147 -0.000716 0.006714 -0.005303 3 H -0.000068 0.001147 0.000242 -0.000443 0.000080 -0.000329 4 H 0.000275 -0.000716 -0.000443 0.000939 0.000246 0.000031 5 C 0.000113 0.006714 0.000080 0.000246 0.007285 -0.015248 6 H -0.000541 -0.005303 -0.000329 0.000031 -0.015248 0.021571 7 C 0.000241 -0.003060 0.000150 -0.000260 0.002587 0.003131 8 H -0.000837 -0.007161 -0.000952 -0.000267 -0.011131 0.013533 9 H 0.001137 0.003951 0.000162 0.000381 0.004023 -0.014415 10 C -0.000782 -0.001949 -0.000385 -0.000021 -0.005679 0.004796 11 H -0.000092 0.000899 0.000173 -0.000151 0.007820 -0.002729 12 C 0.000234 0.000758 0.000136 0.000077 -0.000457 -0.001150 13 H 0.000038 0.000087 0.000041 -0.000014 0.001028 0.000117 14 H -0.000024 -0.000430 -0.000060 0.000003 -0.001639 0.001586 15 H 0.000013 0.000207 0.000022 0.000015 0.000222 -0.000601 16 O 0.000244 0.000108 -0.000103 0.000091 0.003613 -0.004100 17 O -0.000025 0.000046 -0.000123 0.000065 0.000604 -0.000072 18 H 0.000037 0.000027 0.000012 0.000024 0.000791 -0.000276 19 O -0.000045 -0.000140 -0.000165 0.000035 -0.001347 0.000245 20 O 0.000008 -0.000007 0.000168 0.000019 0.000039 -0.000453 7 8 9 10 11 12 1 H 0.000241 -0.000837 0.001137 -0.000782 -0.000092 0.000234 2 C -0.003060 -0.007161 0.003951 -0.001949 0.000899 0.000758 3 H 0.000150 -0.000952 0.000162 -0.000385 0.000173 0.000136 4 H -0.000260 -0.000267 0.000381 -0.000021 -0.000151 0.000077 5 C 0.002587 -0.011131 0.004023 -0.005679 0.007820 -0.000457 6 H 0.003131 0.013533 -0.014415 0.004796 -0.002729 -0.001150 7 C 0.041925 -0.012118 -0.014028 -0.003206 -0.001243 -0.002451 8 H -0.012118 0.085046 -0.050888 -0.002839 -0.008607 -0.003193 9 H -0.014028 -0.050888 0.032711 0.033013 0.011156 0.000044 10 C -0.003206 -0.002839 0.033013 -0.006711 -0.004356 -0.013892 11 H -0.001243 -0.008607 0.011156 -0.004356 0.007862 -0.002413 12 C -0.002451 -0.003193 0.000044 -0.013892 -0.002413 0.020813 13 H 0.000284 -0.000229 0.002300 -0.001760 -0.000063 -0.000091 14 H 0.004886 0.003719 -0.008797 0.008611 -0.001847 -0.008338 15 H -0.002420 -0.001923 0.002426 -0.011533 0.001193 0.007079 16 O 0.000689 -0.005153 0.002464 -0.000989 -0.000197 0.000597 17 O -0.000522 -0.000650 0.000103 0.000285 -0.000097 0.000082 18 H 0.000120 -0.002591 0.000228 0.001526 0.000717 0.000191 19 O -0.006195 0.027702 -0.016217 -0.026937 -0.005164 0.008469 20 O 0.017964 -0.026658 0.004916 0.020896 -0.004262 -0.002488 13 14 15 16 17 18 1 H 0.000038 -0.000024 0.000013 0.000244 -0.000025 0.000037 2 C 0.000087 -0.000430 0.000207 0.000108 0.000046 0.000027 3 H 0.000041 -0.000060 0.000022 -0.000103 -0.000123 0.000012 4 H -0.000014 0.000003 0.000015 0.000091 0.000065 0.000024 5 C 0.001028 -0.001639 0.000222 0.003613 0.000604 0.000791 6 H 0.000117 0.001586 -0.000601 -0.004100 -0.000072 -0.000276 7 C 0.000284 0.004886 -0.002420 0.000689 -0.000522 0.000120 8 H -0.000229 0.003719 -0.001923 -0.005153 -0.000650 -0.002591 9 H 0.002300 -0.008797 0.002426 0.002464 0.000103 0.000228 10 C -0.001760 0.008611 -0.011533 -0.000989 0.000285 0.001526 11 H -0.000063 -0.001847 0.001193 -0.000197 -0.000097 0.000717 12 C -0.000091 -0.008338 0.007079 0.000597 0.000082 0.000191 13 H -0.004151 0.001444 0.000147 0.000075 0.000017 0.000048 14 H 0.001444 0.006742 -0.005294 -0.000505 -0.000014 -0.000042 15 H 0.000147 -0.005294 0.006534 0.000277 0.000009 0.000008 16 O 0.000075 -0.000505 0.000277 0.003827 0.000182 0.000125 17 O 0.000017 -0.000014 0.000009 0.000182 -0.000520 -0.000004 18 H 0.000048 -0.000042 0.000008 0.000125 -0.000004 -0.000620 19 O -0.000645 -0.001122 0.005855 -0.000363 0.000263 -0.001160 20 O -0.000029 0.000285 -0.000597 0.000908 -0.000902 -0.000937 19 20 1 H -0.000045 0.000008 2 C -0.000140 -0.000007 3 H -0.000165 0.000168 4 H 0.000035 0.000019 5 C -0.001347 0.000039 6 H 0.000245 -0.000453 7 C -0.006195 0.017964 8 H 0.027702 -0.026658 9 H -0.016217 0.004916 10 C -0.026937 0.020896 11 H -0.005164 -0.004262 12 C 0.008469 -0.002488 13 H -0.000645 -0.000029 14 H -0.001122 0.000285 15 H 0.005855 -0.000597 16 O -0.000363 0.000908 17 O 0.000263 -0.000902 18 H -0.001160 -0.000937 19 O 0.493207 -0.159986 20 O -0.159986 0.830535 Mulliken charges and spin densities: 1 2 1 H 0.262820 -0.000161 2 C -1.264929 0.000125 3 H 0.271924 -0.000294 4 H 0.230886 0.000328 5 C 0.726397 -0.000336 6 H 0.444934 -0.000205 7 C -0.613552 0.026476 8 H 0.170673 -0.005196 9 H 0.393927 -0.005330 10 C 0.657989 -0.011913 11 H 0.392512 -0.001403 12 C -1.126705 0.004008 13 H 0.274989 -0.001354 14 H 0.297350 -0.000834 15 H 0.187268 0.001638 16 O -0.518501 0.001788 17 O -0.443848 -0.001272 18 H 0.292106 -0.001776 19 O -0.260582 0.316290 20 O -0.375658 0.679421 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.499299 -0.000002 5 C 1.171331 -0.000541 7 C -0.048952 0.015950 10 C 1.050500 -0.013316 12 C -0.367097 0.003458 16 O -0.518501 0.001788 17 O -0.151742 -0.003048 19 O -0.260582 0.316290 20 O -0.375658 0.679421 APT charges: 1 1 H -0.000556 2 C -0.013422 3 H 0.016109 4 H -0.006416 5 C 0.459699 6 H -0.041016 7 C -0.058768 8 H 0.018715 9 H -0.002475 10 C 0.403721 11 H -0.001367 12 C 0.012675 13 H 0.005685 14 H 0.012694 15 H 0.002837 16 O -0.355141 17 O -0.318745 18 H 0.314354 19 O -0.281671 20 O -0.166914 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 2 C -0.004285 5 C 0.418684 7 C -0.042528 10 C 0.402354 12 C 0.033892 16 O -0.355141 17 O -0.004391 19 O -0.281671 20 O -0.166914 Electronic spatial extent (au): = 1360.2561 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.0715 Y= -3.8274 Z= -0.2910 Tot= 3.9852 Quadrupole moment (field-independent basis, Debye-Ang): XX= -58.0945 YY= -55.2471 ZZ= -55.0339 XY= 0.0498 XZ= 3.7606 YZ= -0.6142 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.9693 YY= 0.8780 ZZ= 1.0913 XY= 0.0498 XZ= 3.7606 YZ= -0.6142 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.9001 YYY= 8.5058 ZZZ= -0.1516 XYY= 1.2558 XXY= -11.3565 XXZ= 2.6583 XZZ= 4.2444 YZZ= 2.9911 YYZ= 1.5326 XYZ= 4.1280 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1025.6417 YYYY= -507.0250 ZZZZ= -176.8582 XXXY= 1.8334 XXXZ= 1.7967 YYYX= -0.6981 YYYZ= 0.1600 ZZZX= -6.0237 ZZZY= -4.0354 XXYY= -273.2679 XXZZ= -201.0966 YYZZ= -111.3884 XXYZ= -1.5192 YYXZ= 1.1571 ZZXY= 1.0519 N-N= 5.081635048914D+02 E-N=-2.183071902630D+03 KE= 4.950244115560D+02 Exact polarizability: 87.707 -1.288 89.310 1.445 -1.620 69.359 Approx polarizability: 84.117 -2.577 97.422 -0.628 -3.699 81.144 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) -0.00002 -0.08638 -0.03082 -0.02881 2 C(13) 0.00104 1.16876 0.41704 0.38986 3 H(1) 0.00000 -0.01758 -0.00627 -0.00587 4 H(1) 0.00012 0.53791 0.19194 0.17943 5 C(13) -0.00056 -0.63023 -0.22488 -0.21022 6 H(1) -0.00001 -0.03494 -0.01247 -0.01165 7 C(13) 0.00321 3.61374 1.28947 1.20541 8 H(1) -0.00047 -2.10357 -0.75061 -0.70168 9 H(1) -0.00036 -1.59681 -0.56978 -0.53264 10 C(13) -0.01047 -11.77287 -4.20085 -3.92701 11 H(1) 0.00474 21.20276 7.56567 7.07248 12 C(13) -0.00057 -0.63888 -0.22797 -0.21311 13 H(1) -0.00015 -0.66693 -0.23798 -0.22247 14 H(1) -0.00042 -1.88391 -0.67223 -0.62841 15 H(1) -0.00009 -0.42380 -0.15122 -0.14136 16 O(17) 0.00028 -0.16927 -0.06040 -0.05646 17 O(17) -0.00111 0.67050 0.23925 0.22366 18 H(1) 0.00013 0.57467 0.20506 0.19169 19 O(17) 0.04193 -25.41745 -9.06958 -8.47835 20 O(17) 0.04149 -25.15280 -8.97515 -8.39007 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.000743 0.000217 -0.000960 2 Atom 0.002656 -0.000929 -0.001726 3 Atom 0.002088 -0.000886 -0.001202 4 Atom 0.001235 -0.000441 -0.000795 5 Atom 0.003965 -0.000969 -0.002996 6 Atom 0.000615 0.000497 -0.001112 7 Atom 0.014934 -0.006759 -0.008175 8 Atom 0.004769 0.001096 -0.005865 9 Atom -0.001286 0.004508 -0.003223 10 Atom -0.003150 0.011150 -0.008000 11 Atom -0.005138 0.001943 0.003195 12 Atom -0.005572 0.009358 -0.003786 13 Atom -0.003594 0.007757 -0.004162 14 Atom -0.002549 0.004077 -0.001528 15 Atom -0.002418 0.004308 -0.001891 16 Atom 0.012277 -0.005971 -0.006306 17 Atom 0.004438 -0.003368 -0.001070 18 Atom 0.019620 -0.011133 -0.008487 19 Atom -0.492468 -0.757733 1.250200 20 Atom -0.786003 -1.291594 2.077597 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.001458 0.000345 0.000355 2 Atom 0.001998 0.000828 0.000220 3 Atom 0.001267 0.000896 0.000205 4 Atom 0.000963 -0.000219 -0.000053 5 Atom 0.003643 -0.002263 -0.000734 6 Atom 0.002397 -0.001236 -0.001258 7 Atom 0.010005 0.015961 0.002555 8 Atom 0.010311 0.007464 0.004768 9 Atom 0.003804 0.001409 0.002742 10 Atom 0.008892 -0.002728 -0.008492 11 Atom 0.005561 -0.008124 -0.012501 12 Atom -0.001182 0.000288 -0.002743 13 Atom -0.002898 -0.000022 0.000583 14 Atom 0.000138 -0.000017 -0.002208 15 Atom -0.004431 0.002399 -0.004822 16 Atom 0.006084 -0.003681 -0.001193 17 Atom -0.003892 -0.005989 0.002131 18 Atom -0.002691 -0.007840 0.000878 19 Atom 0.241198 0.893368 0.457773 20 Atom 0.361014 1.509003 0.799545 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0011 -0.574 -0.205 -0.191 0.2634 -0.5205 0.8122 1 H(1) Bbb -0.0010 -0.516 -0.184 -0.172 0.6000 -0.5709 -0.5604 Bcc 0.0020 1.090 0.389 0.364 0.7554 0.6349 0.1619 Baa -0.0020 -0.265 -0.095 -0.088 -0.3718 0.5528 0.7458 2 C(13) Bbb -0.0017 -0.229 -0.082 -0.076 -0.2121 0.7315 -0.6480 Bcc 0.0037 0.494 0.176 0.165 0.9038 0.3991 0.1547 Baa -0.0015 -0.800 -0.286 -0.267 -0.3747 0.5160 0.7703 3 H(1) Bbb -0.0013 -0.675 -0.241 -0.225 -0.1392 0.7901 -0.5970 Bcc 0.0028 1.475 0.526 0.492 0.9167 0.3309 0.2242 Baa -0.0009 -0.480 -0.171 -0.160 -0.4061 0.8010 -0.4399 4 H(1) Bbb -0.0008 -0.423 -0.151 -0.141 -0.1101 0.4350 0.8937 Bcc 0.0017 0.903 0.322 0.301 0.9072 0.4114 -0.0885 Baa -0.0038 -0.505 -0.180 -0.168 0.3865 -0.2725 0.8811 5 C(13) Bbb -0.0027 -0.364 -0.130 -0.122 -0.3270 0.8528 0.4072 Bcc 0.0065 0.869 0.310 0.290 0.8624 0.4455 -0.2405 Baa -0.0019 -0.990 -0.353 -0.330 -0.5528 0.7535 0.3558 6 H(1) Bbb -0.0018 -0.937 -0.334 -0.312 0.4970 -0.0447 0.8666 Bcc 0.0036 1.927 0.688 0.643 0.6689 0.6559 -0.3498 Baa -0.0170 -2.281 -0.814 -0.761 -0.4983 0.2823 0.8198 7 C(13) Bbb -0.0092 -1.232 -0.440 -0.411 -0.1218 0.9133 -0.3886 Bcc 0.0262 3.513 1.253 1.172 0.8584 0.2934 0.4207 Baa -0.0098 -5.215 -1.861 -1.739 -0.5215 0.1244 0.8441 8 H(1) Bbb -0.0070 -3.757 -1.341 -1.253 -0.4493 0.8010 -0.3956 Bcc 0.0168 8.972 3.201 2.993 0.7254 0.5856 0.3618 Baa -0.0041 -2.203 -0.786 -0.735 -0.1656 -0.2315 0.9586 9 H(1) Bbb -0.0032 -1.690 -0.603 -0.564 0.8889 -0.4560 0.0434 Bcc 0.0073 3.893 1.389 1.299 0.4271 0.8593 0.2813 Baa -0.0113 -1.516 -0.541 -0.506 -0.1251 0.3940 0.9106 10 C(13) Bbb -0.0071 -0.950 -0.339 -0.317 0.9097 -0.3209 0.2638 Bcc 0.0184 2.466 0.880 0.823 0.3961 0.8613 -0.3183 Baa -0.0110 -5.885 -2.100 -1.963 0.5556 0.4411 0.7048 11 H(1) Bbb -0.0080 -4.258 -1.519 -1.420 0.7424 -0.6448 -0.1816 Bcc 0.0190 10.143 3.619 3.383 -0.3744 -0.6242 0.6857 Baa -0.0057 -0.761 -0.271 -0.254 0.9963 0.0689 -0.0521 12 C(13) Bbb -0.0043 -0.582 -0.208 -0.194 0.0374 0.1994 0.9792 Bcc 0.0100 1.342 0.479 0.448 -0.0778 0.9775 -0.1961 Baa -0.0044 -2.329 -0.831 -0.777 0.8110 0.2199 -0.5421 13 H(1) Bbb -0.0041 -2.195 -0.783 -0.732 0.5366 0.0898 0.8391 Bcc 0.0085 4.524 1.614 1.509 -0.2332 0.9714 0.0452 Baa -0.0026 -1.363 -0.486 -0.455 0.9937 -0.0536 -0.0988 14 H(1) Bbb -0.0023 -1.222 -0.436 -0.408 0.1109 0.3235 0.9397 Bcc 0.0048 2.585 0.922 0.862 0.0184 0.9447 -0.3274 Baa -0.0046 -2.464 -0.879 -0.822 0.9032 0.4274 -0.0389 15 H(1) Bbb -0.0045 -2.412 -0.861 -0.805 -0.1563 0.4119 0.8977 Bcc 0.0091 4.876 1.740 1.626 -0.3997 0.8048 -0.4388 Baa -0.0078 0.566 0.202 0.189 -0.2736 0.9577 0.0891 16 O(17) Bbb -0.0070 0.507 0.181 0.169 0.1979 -0.0346 0.9796 Bcc 0.0148 -1.073 -0.383 -0.358 0.9413 0.2857 -0.1801 Baa -0.0052 0.374 0.134 0.125 0.5755 0.6422 0.5063 17 O(17) Bbb -0.0046 0.332 0.119 0.111 0.1630 -0.6968 0.6985 Bcc 0.0098 -0.707 -0.252 -0.236 0.8014 -0.3195 -0.5057 Baa -0.0114 -6.087 -2.172 -2.030 0.0329 0.9781 -0.2057 18 H(1) Bbb -0.0105 -5.598 -1.998 -1.867 0.2632 0.1900 0.9458 Bcc 0.0219 11.685 4.169 3.898 0.9642 -0.0852 -0.2512 Baa -0.9103 65.871 23.504 21.972 0.7221 -0.6741 -0.1557 19 O(17) Bbb -0.8232 59.564 21.254 19.868 0.5758 0.7103 -0.4049 Bcc 1.7335 -125.435 -44.758 -41.841 0.3836 0.2027 0.9010 Baa -1.4801 107.102 38.217 35.725 -0.3746 0.9259 -0.0492 20 O(17) Bbb -1.4290 103.401 36.896 34.491 0.8425 0.3178 -0.4350 Bcc 2.9091 -210.502 -75.112 -70.216 0.3871 0.2044 0.8991 --------------------------------------------------------------------------------- Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -5.0871 -0.0006 -0.0002 0.0013 4.5263 10.0329 Low frequencies --- 62.7409 99.9749 127.2447 Diagonal vibrational polarizability: 20.8662105 15.9430091 8.2342028 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 -- 62.7307 99.9637 127.2431 Red. masses -- 4.7143 3.8120 6.6788 Frc consts -- 0.0109 0.0224 0.0637 IR Inten -- 1.4073 2.8373 0.5491 Atom AN X Y Z X Y Z X Y Z 1 1 -0.05 -0.11 0.25 -0.10 0.23 -0.19 -0.12 -0.01 -0.02 2 6 -0.01 -0.03 0.11 -0.01 0.21 -0.13 -0.09 -0.04 0.04 3 1 0.00 -0.14 0.00 0.15 0.28 -0.08 -0.13 0.01 0.09 4 1 -0.01 0.08 0.12 -0.06 0.28 -0.20 -0.06 -0.07 0.08 5 6 0.00 0.05 0.06 -0.04 -0.01 -0.02 -0.05 -0.07 -0.01 6 1 0.00 0.15 0.16 -0.19 -0.06 -0.05 -0.06 -0.06 0.00 7 6 0.00 -0.08 0.05 0.02 -0.16 0.06 -0.07 -0.12 -0.04 8 1 0.04 -0.14 -0.02 0.09 -0.29 -0.08 -0.12 -0.22 -0.13 9 1 -0.07 -0.13 0.13 0.02 -0.25 0.22 -0.03 -0.18 0.08 10 6 0.03 -0.10 0.01 0.01 -0.05 0.05 -0.08 0.06 -0.08 11 1 0.08 -0.25 0.08 -0.01 -0.06 0.05 -0.09 0.20 -0.15 12 6 0.13 -0.05 -0.23 0.14 0.06 0.04 -0.03 0.12 0.13 13 1 0.06 0.10 -0.30 0.14 0.07 0.04 0.02 -0.02 0.19 14 1 0.24 -0.15 -0.28 0.26 0.02 0.10 -0.02 0.18 0.24 15 1 0.17 -0.07 -0.28 0.14 0.19 -0.01 -0.07 0.26 0.12 16 8 0.03 0.15 -0.09 0.07 -0.03 0.03 0.02 -0.05 -0.03 17 8 0.01 0.04 -0.23 0.12 0.01 0.07 0.28 -0.05 -0.07 18 1 0.01 0.05 -0.21 0.16 -0.12 -0.03 0.31 -0.09 0.15 19 8 -0.06 0.03 0.11 -0.10 0.02 0.01 -0.15 0.00 -0.27 20 8 -0.12 -0.01 0.22 -0.22 -0.05 -0.10 0.11 0.14 0.31 4 5 6 A A A Frequencies -- 177.5403 202.2968 220.5531 Red. masses -- 3.7957 3.6153 1.1088 Frc consts -- 0.0705 0.0872 0.0318 IR Inten -- 1.0057 6.6592 0.4041 Atom AN X Y Z X Y Z X Y Z 1 1 -0.02 0.01 -0.04 -0.31 0.03 0.24 -0.20 -0.29 0.45 2 6 -0.06 -0.07 0.11 -0.05 0.13 0.09 0.01 -0.03 -0.02 3 1 -0.29 0.02 0.25 0.03 0.03 -0.03 0.30 -0.36 -0.40 4 1 0.06 -0.28 0.27 0.02 0.43 0.19 -0.06 0.50 -0.11 5 6 0.04 -0.03 -0.05 0.08 0.00 -0.07 -0.01 -0.01 0.00 6 1 0.16 -0.03 -0.07 0.11 -0.03 -0.10 -0.01 -0.01 0.00 7 6 -0.01 0.06 -0.13 0.04 -0.05 -0.14 -0.01 0.02 0.00 8 1 -0.04 0.13 -0.05 0.05 -0.05 -0.14 -0.02 0.04 0.03 9 1 0.03 0.11 -0.20 0.04 -0.06 -0.12 0.00 0.04 -0.03 10 6 -0.08 0.02 -0.01 -0.01 -0.02 -0.07 -0.01 0.01 0.00 11 1 -0.19 -0.06 -0.01 -0.11 0.01 -0.12 -0.01 0.01 0.00 12 6 -0.13 -0.01 0.02 -0.01 0.00 0.12 -0.03 0.00 -0.01 13 1 0.06 0.12 0.05 0.18 -0.03 0.20 -0.01 0.03 -0.02 14 1 -0.25 -0.06 -0.20 -0.09 0.01 0.04 -0.05 -0.01 -0.06 15 1 -0.25 -0.12 0.24 -0.14 0.03 0.28 -0.04 -0.03 0.02 16 8 0.11 -0.03 -0.04 0.24 -0.02 -0.03 -0.01 -0.01 0.01 17 8 0.22 -0.01 -0.03 -0.21 -0.05 -0.01 0.05 0.00 0.02 18 1 0.26 -0.13 -0.08 -0.29 0.14 -0.20 0.06 -0.03 0.04 19 8 0.00 0.08 0.19 -0.01 0.00 -0.01 0.00 0.01 0.01 20 8 -0.13 0.01 -0.09 -0.02 -0.01 0.09 -0.01 0.01 -0.02 7 8 9 A A A Frequencies -- 245.4099 265.1670 292.8460 Red. masses -- 1.1463 3.6816 3.5930 Frc consts -- 0.0407 0.1525 0.1815 IR Inten -- 0.2856 3.5865 1.9379 Atom AN X Y Z X Y Z X Y Z 1 1 0.03 -0.03 0.02 0.42 -0.10 -0.05 0.12 0.20 -0.16 2 6 0.02 -0.01 0.00 0.18 -0.12 -0.06 0.13 0.14 -0.04 3 1 0.02 -0.03 -0.02 0.12 -0.14 -0.08 0.32 0.24 0.04 4 1 0.02 -0.01 0.00 0.12 -0.29 -0.16 0.03 0.14 -0.18 5 6 0.02 0.01 -0.02 0.08 0.07 0.01 0.04 -0.04 0.13 6 1 0.04 0.00 -0.02 0.11 0.12 0.06 -0.03 -0.09 0.09 7 6 0.01 0.02 -0.02 0.04 0.01 -0.02 0.01 0.04 0.12 8 1 0.01 0.04 0.00 0.05 0.00 -0.03 -0.09 0.06 0.16 9 1 0.01 0.04 -0.05 -0.02 0.00 0.00 0.05 0.07 0.07 10 6 0.00 0.00 -0.01 0.03 -0.02 -0.04 0.02 0.07 0.04 11 1 0.00 -0.01 -0.01 0.04 0.04 -0.06 0.10 0.11 0.06 12 6 -0.04 -0.03 0.01 -0.07 -0.09 0.07 -0.17 -0.08 -0.05 13 1 -0.46 -0.44 0.01 0.16 -0.02 0.12 -0.23 -0.04 -0.08 14 1 0.07 0.20 0.54 -0.29 -0.10 -0.18 -0.38 -0.03 -0.18 15 1 0.22 0.11 -0.42 -0.22 -0.25 0.34 -0.13 -0.37 0.01 16 8 0.03 0.00 -0.01 0.03 0.09 0.00 0.06 -0.02 0.08 17 8 0.01 0.01 0.01 0.00 0.16 0.10 0.01 -0.20 -0.15 18 1 0.01 0.00 -0.02 0.01 0.11 0.04 -0.02 -0.08 -0.08 19 8 0.00 0.02 0.01 -0.08 -0.03 -0.15 -0.03 0.06 -0.06 20 8 -0.05 -0.01 0.02 -0.17 -0.07 0.08 -0.04 0.06 0.00 10 11 12 A A A Frequencies -- 356.3957 402.0988 468.1146 Red. masses -- 2.9298 2.7063 3.3269 Frc consts -- 0.2193 0.2578 0.4295 IR Inten -- 9.5553 8.2530 2.3566 Atom AN X Y Z X Y Z X Y Z 1 1 -0.20 0.06 0.05 0.26 -0.01 -0.07 -0.23 -0.06 0.00 2 6 -0.04 0.07 0.06 0.08 -0.03 -0.06 -0.13 -0.04 -0.02 3 1 -0.04 0.09 0.07 0.15 -0.03 -0.07 -0.29 -0.06 -0.01 4 1 0.02 0.18 0.15 -0.03 -0.13 -0.22 0.00 -0.03 0.17 5 6 0.02 0.00 -0.01 -0.01 0.00 0.05 -0.01 -0.04 -0.13 6 1 0.08 -0.04 -0.06 0.00 -0.01 0.04 -0.08 -0.04 -0.11 7 6 0.02 0.20 -0.02 -0.10 0.10 -0.01 0.10 0.06 0.14 8 1 -0.01 0.46 0.25 -0.17 0.33 0.23 0.20 0.18 0.24 9 1 -0.02 0.38 -0.36 -0.11 0.25 -0.29 0.29 0.17 -0.01 10 6 0.09 -0.03 -0.02 -0.15 -0.04 0.03 0.04 0.07 0.26 11 1 0.13 0.00 -0.02 -0.16 -0.05 0.03 0.15 0.14 0.26 12 6 0.11 -0.01 0.08 0.03 0.12 -0.02 -0.01 -0.01 -0.02 13 1 0.23 -0.05 0.13 0.05 0.24 -0.05 -0.24 0.18 -0.18 14 1 0.12 -0.01 0.09 0.31 -0.02 0.04 -0.01 -0.08 -0.14 15 1 0.04 0.07 0.15 0.02 0.38 -0.10 0.13 -0.24 -0.14 16 8 -0.13 -0.02 0.01 0.15 0.03 0.04 0.12 -0.04 -0.11 17 8 0.05 -0.07 -0.07 0.00 -0.03 -0.03 -0.01 0.05 0.02 18 1 0.06 -0.06 0.14 -0.04 0.08 -0.05 -0.04 0.15 0.04 19 8 0.03 -0.03 -0.08 -0.10 -0.13 0.03 -0.09 -0.05 -0.09 20 8 -0.12 -0.12 0.05 0.05 -0.06 0.00 0.00 0.00 0.00 13 14 15 A A A Frequencies -- 506.9899 539.2685 583.1625 Red. masses -- 3.0015 2.3644 1.3407 Frc consts -- 0.4546 0.4051 0.2686 IR Inten -- 10.7077 21.3210 94.4039 Atom AN X Y Z X Y Z X Y Z 1 1 -0.09 0.09 0.06 0.05 -0.05 0.04 -0.06 0.03 -0.02 2 6 0.14 0.08 0.11 -0.05 -0.02 -0.03 0.04 0.02 0.03 3 1 0.16 0.14 0.16 -0.12 -0.09 -0.09 0.09 0.07 0.07 4 1 0.24 0.23 0.24 -0.05 -0.08 -0.03 0.06 0.08 0.05 5 6 0.17 0.00 -0.04 -0.04 0.06 -0.02 0.03 -0.04 0.00 6 1 0.27 0.02 -0.04 -0.03 0.01 -0.07 0.07 -0.02 0.02 7 6 0.09 -0.03 -0.07 0.01 0.04 0.01 0.01 0.01 0.00 8 1 0.15 -0.18 -0.22 0.05 -0.18 -0.21 0.01 0.08 0.06 9 1 0.12 -0.15 0.16 0.04 -0.09 0.25 0.01 0.08 -0.12 10 6 -0.09 0.05 0.06 0.03 0.13 -0.01 -0.02 -0.04 0.02 11 1 -0.17 0.07 0.03 0.05 0.22 -0.04 -0.03 -0.05 0.03 12 6 -0.08 0.11 -0.05 -0.07 0.13 -0.04 0.02 -0.03 0.01 13 1 -0.20 0.25 -0.15 -0.12 0.19 -0.08 0.02 -0.03 0.01 14 1 0.04 0.02 -0.08 -0.06 0.11 -0.08 0.04 -0.05 0.02 15 1 0.00 0.11 -0.17 -0.03 0.08 -0.07 0.02 -0.01 0.00 16 8 -0.14 -0.04 -0.04 0.02 0.01 0.05 -0.05 -0.01 -0.03 17 8 0.00 0.01 0.00 0.00 -0.04 0.02 -0.01 0.04 0.04 18 1 -0.01 0.13 0.34 0.08 -0.44 -0.60 0.11 -0.53 -0.77 19 8 -0.08 -0.11 0.02 0.12 -0.05 -0.01 -0.06 0.00 -0.01 20 8 0.01 -0.07 0.00 -0.05 -0.15 0.07 0.04 0.06 -0.01 16 17 18 A A A Frequencies -- 601.8339 837.6020 843.6600 Red. masses -- 3.0239 3.9095 2.4060 Frc consts -- 0.6453 1.6160 1.0090 IR Inten -- 1.1341 4.1943 4.9503 Atom AN X Y Z X Y Z X Y Z 1 1 0.24 -0.09 0.20 0.23 0.00 0.23 -0.11 -0.01 -0.05 2 6 -0.01 0.01 -0.02 0.15 0.07 0.07 -0.02 -0.01 -0.02 3 1 -0.32 -0.21 -0.19 -0.11 -0.04 0.00 -0.02 0.02 0.02 4 1 0.05 -0.18 0.07 0.28 -0.01 0.26 0.02 0.04 0.03 5 6 0.01 0.24 -0.10 -0.02 0.13 -0.07 0.01 -0.01 0.01 6 1 0.10 0.06 -0.27 -0.12 0.10 -0.07 0.01 0.00 0.01 7 6 0.04 0.08 -0.06 -0.20 0.08 0.18 0.00 0.08 0.08 8 1 0.37 -0.14 -0.32 -0.15 -0.09 0.00 -0.07 -0.08 -0.06 9 1 -0.10 -0.11 0.27 -0.37 -0.05 0.38 0.02 0.00 0.23 10 6 -0.02 -0.06 0.06 -0.06 -0.05 -0.01 0.12 0.09 -0.13 11 1 -0.02 -0.12 0.09 0.17 -0.02 0.05 0.21 -0.24 0.05 12 6 0.05 -0.08 0.02 -0.01 -0.03 0.00 0.04 0.05 -0.07 13 1 0.04 -0.06 0.01 0.16 -0.03 0.06 0.22 -0.43 0.17 14 1 0.08 -0.10 0.03 0.15 -0.09 0.07 -0.42 0.43 0.09 15 1 0.05 -0.06 0.01 -0.12 0.22 0.04 -0.13 -0.06 0.21 16 8 -0.02 0.02 0.14 0.04 -0.14 -0.24 0.02 -0.02 -0.03 17 8 0.01 -0.15 -0.02 0.00 -0.05 0.06 0.00 0.01 0.00 18 1 0.01 -0.12 -0.03 -0.01 -0.02 0.04 0.00 0.01 -0.01 19 8 -0.12 -0.02 -0.01 0.08 0.05 -0.02 -0.15 -0.10 0.10 20 8 0.04 0.07 -0.03 -0.01 0.00 0.01 0.04 -0.01 -0.01 19 20 21 A A A Frequencies -- 878.9266 919.6152 959.6519 Red. masses -- 1.7554 2.0556 2.2801 Frc consts -- 0.7990 1.0242 1.2372 IR Inten -- 1.1075 6.2854 6.0822 Atom AN X Y Z X Y Z X Y Z 1 1 -0.15 0.05 -0.22 0.45 0.05 0.20 0.00 0.08 -0.18 2 6 -0.03 -0.05 0.01 0.02 0.07 0.09 -0.10 -0.04 0.03 3 1 0.34 0.14 0.14 0.10 -0.08 -0.07 0.32 0.08 0.08 4 1 -0.17 0.12 -0.20 -0.16 -0.14 -0.18 -0.37 0.03 -0.36 5 6 0.00 -0.05 0.03 -0.09 0.06 0.04 -0.01 0.07 0.08 6 1 0.33 -0.01 0.03 -0.15 0.11 0.10 0.21 0.28 0.26 7 6 -0.11 0.13 -0.08 -0.03 -0.07 -0.12 0.13 0.03 0.00 8 1 -0.08 -0.22 -0.42 -0.11 0.08 0.04 0.31 0.02 -0.02 9 1 -0.07 -0.11 0.38 0.02 0.04 -0.30 0.14 0.02 0.03 10 6 0.00 0.08 0.06 0.07 0.10 0.03 -0.02 -0.08 -0.01 11 1 0.02 0.10 0.05 -0.11 0.15 -0.04 0.05 -0.15 0.04 12 6 0.07 -0.09 0.04 0.09 0.01 0.04 -0.07 0.02 -0.04 13 1 0.01 0.03 -0.03 -0.21 0.02 -0.07 0.10 -0.01 0.04 14 1 0.16 -0.17 -0.01 -0.18 0.08 -0.12 0.04 0.01 0.07 15 1 0.14 -0.14 -0.04 0.27 -0.45 -0.03 -0.19 0.29 0.02 16 8 0.02 -0.01 -0.01 -0.01 -0.02 -0.10 0.00 0.06 -0.13 17 8 0.00 0.02 -0.01 0.00 -0.05 0.05 0.01 -0.12 0.10 18 1 0.00 0.04 0.03 0.00 -0.04 0.02 -0.03 -0.02 0.04 19 8 0.00 -0.01 -0.01 -0.04 -0.03 0.03 0.01 0.01 -0.02 20 8 -0.01 0.00 0.00 0.01 -0.01 0.00 0.00 0.01 0.00 22 23 24 A A A Frequencies -- 991.5473 1038.9764 1073.7228 Red. masses -- 2.3750 1.7708 2.5621 Frc consts -- 1.3757 1.1263 1.7404 IR Inten -- 3.0917 3.4277 8.4649 Atom AN X Y Z X Y Z X Y Z 1 1 -0.51 -0.06 -0.20 0.10 -0.03 0.14 0.14 0.00 0.11 2 6 0.02 -0.07 -0.11 0.00 0.04 -0.01 0.08 0.02 0.05 3 1 -0.20 0.09 0.08 -0.19 -0.08 -0.10 0.08 0.00 0.03 4 1 0.29 0.17 0.29 0.08 -0.08 0.09 0.11 -0.02 0.09 5 6 0.09 0.02 -0.02 -0.02 -0.06 0.03 -0.09 -0.14 -0.10 6 1 0.03 0.17 0.12 -0.29 -0.03 0.08 -0.18 -0.16 -0.13 7 6 -0.08 -0.05 0.02 0.09 0.04 0.02 -0.07 0.00 -0.09 8 1 -0.20 0.03 0.11 -0.24 -0.08 -0.06 -0.07 -0.08 -0.18 9 1 -0.27 -0.01 -0.09 0.45 0.04 0.10 0.34 0.00 -0.01 10 6 0.01 0.03 -0.01 -0.03 0.13 -0.09 -0.01 -0.01 0.15 11 1 -0.10 0.13 -0.09 -0.08 0.18 -0.13 0.28 -0.23 0.33 12 6 0.04 0.00 0.04 -0.02 -0.14 0.01 0.01 0.02 -0.09 13 1 -0.15 0.08 -0.06 0.20 0.05 0.02 0.24 -0.29 0.12 14 1 -0.03 -0.03 -0.09 0.40 -0.35 0.07 -0.12 0.22 0.15 15 1 0.17 -0.22 -0.05 -0.05 0.25 -0.10 -0.21 0.13 0.17 16 8 -0.01 0.17 -0.05 -0.01 0.05 -0.03 -0.01 0.16 0.01 17 8 0.02 -0.14 0.10 0.00 -0.03 0.03 0.01 -0.06 0.05 18 1 -0.05 0.02 -0.01 -0.01 0.02 0.00 -0.03 0.05 0.00 19 8 0.00 -0.01 0.01 -0.03 -0.03 0.03 0.04 0.02 -0.04 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 25 26 27 A A A Frequencies -- 1142.3105 1164.8508 1169.8570 Red. masses -- 2.1074 2.1834 2.1795 Frc consts -- 1.6202 1.7455 1.7574 IR Inten -- 18.0404 13.6768 19.5268 Atom AN X Y Z X Y Z X Y Z 1 1 0.15 -0.01 0.13 -0.24 0.02 -0.23 -0.29 -0.09 0.02 2 6 -0.10 0.08 -0.06 0.04 -0.09 0.01 0.05 -0.01 -0.10 3 1 -0.32 -0.19 -0.30 0.20 0.16 0.23 -0.33 0.05 0.03 4 1 -0.15 -0.21 -0.14 0.05 0.22 0.04 0.28 0.07 0.25 5 6 0.21 0.00 0.07 -0.06 0.16 -0.04 -0.05 0.05 0.20 6 1 0.34 0.03 0.09 -0.06 0.29 0.08 -0.39 0.17 0.37 7 6 -0.07 -0.06 -0.05 -0.02 -0.12 -0.05 0.06 0.07 -0.13 8 1 -0.44 -0.01 0.05 -0.07 0.10 0.16 -0.15 -0.07 -0.23 9 1 -0.13 -0.05 -0.08 0.01 0.03 -0.32 0.17 -0.03 0.07 10 6 0.04 0.04 0.10 0.05 0.14 0.06 -0.04 -0.06 0.08 11 1 0.23 -0.07 0.21 0.22 0.12 0.12 -0.08 -0.20 0.12 12 6 -0.03 -0.02 -0.04 -0.04 -0.07 -0.06 0.02 0.03 -0.02 13 1 0.16 -0.06 0.05 0.31 -0.09 0.08 -0.04 -0.08 0.01 14 1 0.06 0.01 0.11 0.19 -0.09 0.16 -0.12 0.13 0.01 15 1 -0.14 0.17 0.04 -0.18 0.28 0.01 -0.01 -0.08 0.07 16 8 -0.03 -0.02 -0.02 0.01 -0.07 0.05 0.02 -0.08 -0.03 17 8 0.00 0.01 0.00 0.00 0.01 -0.03 -0.01 0.02 -0.01 18 1 0.01 -0.03 -0.01 0.02 -0.05 0.01 0.02 -0.04 0.04 19 8 0.01 0.00 -0.01 -0.01 -0.02 0.01 0.01 0.02 -0.03 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 28 29 30 A A A Frequencies -- 1179.2307 1272.4737 1288.8113 Red. masses -- 2.3367 1.3110 9.4740 Frc consts -- 1.9145 1.2507 9.2717 IR Inten -- 4.0323 2.6343 7.0619 Atom AN X Y Z X Y Z X Y Z 1 1 -0.01 -0.02 0.03 0.03 0.05 -0.10 0.01 0.01 -0.01 2 6 0.03 0.00 0.00 -0.02 -0.02 0.03 -0.01 0.00 -0.01 3 1 -0.01 0.02 0.03 0.09 0.01 0.03 -0.01 0.00 -0.01 4 1 0.08 0.00 0.07 -0.07 0.07 -0.06 0.01 0.02 0.01 5 6 -0.06 -0.04 0.01 0.04 0.06 -0.08 0.02 0.03 -0.01 6 1 -0.18 -0.09 -0.02 -0.03 0.19 0.05 0.11 0.14 0.09 7 6 -0.02 0.03 -0.07 -0.02 0.00 0.03 -0.04 0.00 0.03 8 1 -0.04 -0.05 -0.14 -0.57 -0.09 0.01 0.00 -0.01 0.03 9 1 -0.25 -0.04 -0.01 0.58 0.07 0.04 0.49 0.07 0.01 10 6 0.25 -0.07 -0.02 -0.02 -0.05 -0.04 -0.09 0.01 -0.03 11 1 0.40 -0.25 0.09 0.18 -0.30 0.11 -0.08 -0.25 0.08 12 6 -0.14 0.04 0.09 0.01 0.03 0.06 0.05 0.03 0.00 13 1 -0.20 0.52 -0.11 -0.17 0.11 -0.04 -0.08 -0.05 -0.02 14 1 0.16 -0.20 -0.04 -0.04 -0.03 -0.10 -0.13 0.11 -0.06 15 1 -0.01 0.28 -0.20 0.11 -0.10 -0.05 0.07 -0.12 0.03 16 8 0.01 0.02 -0.01 0.00 -0.01 0.03 0.00 -0.01 0.01 17 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 18 1 0.00 0.00 0.01 0.01 -0.03 0.00 0.01 -0.05 0.02 19 8 -0.04 -0.05 0.02 -0.01 0.03 -0.01 0.28 -0.47 -0.01 20 8 -0.01 0.06 -0.01 0.02 -0.03 0.00 -0.26 0.44 0.01 31 32 33 A A A Frequencies -- 1305.2173 1363.6001 1379.3737 Red. masses -- 1.2658 1.2719 1.2786 Frc consts -- 1.2705 1.3935 1.4333 IR Inten -- 0.9876 2.5307 19.8130 Atom AN X Y Z X Y Z X Y Z 1 1 -0.02 -0.06 0.11 0.10 -0.05 0.14 0.13 0.01 0.03 2 6 0.02 0.03 -0.05 0.00 0.03 -0.04 -0.02 0.02 0.00 3 1 -0.14 0.02 -0.03 0.00 0.06 0.01 0.09 -0.02 -0.05 4 1 0.13 -0.03 0.12 0.14 -0.01 0.15 0.04 -0.05 0.07 5 6 -0.05 -0.01 0.05 -0.10 -0.03 -0.03 0.03 -0.06 -0.08 6 1 0.49 0.06 0.06 0.59 0.25 0.17 -0.15 0.49 0.48 7 6 -0.08 -0.04 0.00 0.01 0.00 0.03 -0.02 0.03 -0.01 8 1 0.46 0.04 0.00 -0.18 -0.04 0.02 0.03 -0.02 -0.07 9 1 0.41 0.07 -0.10 0.04 0.02 -0.01 0.00 0.00 0.06 10 6 -0.03 0.00 -0.05 0.08 0.01 0.02 0.02 -0.08 0.02 11 1 0.47 0.10 0.06 -0.58 -0.24 -0.07 0.13 0.55 -0.21 12 6 0.00 0.01 0.03 -0.02 -0.01 -0.02 0.02 -0.01 -0.02 13 1 -0.03 0.02 0.01 0.05 0.05 -0.01 -0.05 0.03 -0.06 14 1 0.03 -0.07 -0.06 0.00 0.03 0.07 -0.12 0.11 0.02 15 1 0.07 -0.06 -0.04 -0.04 0.06 -0.01 -0.09 0.13 0.06 16 8 0.00 0.00 -0.01 0.01 -0.01 0.01 0.00 -0.02 0.04 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 18 1 0.01 -0.02 0.03 0.00 0.00 0.00 0.00 0.00 -0.01 19 8 -0.01 0.01 0.02 0.00 0.01 -0.02 -0.01 -0.01 0.02 20 8 0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 34 35 36 A A A Frequencies -- 1390.7359 1408.1133 1418.6940 Red. masses -- 1.2603 1.5035 1.3352 Frc consts -- 1.4362 1.7564 1.5833 IR Inten -- 3.4300 5.8998 19.6230 Atom AN X Y Z X Y Z X Y Z 1 1 -0.06 -0.02 -0.01 0.13 -0.06 0.14 0.52 -0.12 0.20 2 6 0.02 -0.02 0.00 -0.01 0.01 -0.02 -0.12 -0.04 -0.08 3 1 -0.08 0.04 0.06 0.10 0.10 0.06 0.41 0.31 0.21 4 1 -0.01 0.08 -0.04 0.09 -0.01 0.12 0.23 0.18 0.41 5 6 -0.05 0.05 0.05 -0.08 -0.03 -0.03 0.06 0.03 0.04 6 1 0.27 -0.33 -0.37 0.26 0.09 0.05 -0.15 -0.16 -0.12 7 6 0.03 -0.01 -0.01 0.15 0.00 -0.02 -0.03 0.00 0.00 8 1 -0.37 0.00 0.05 -0.39 0.05 0.10 0.05 -0.01 -0.02 9 1 0.19 -0.02 0.06 -0.49 -0.13 0.08 0.08 0.02 -0.02 10 6 0.03 -0.09 0.03 -0.10 0.02 -0.02 0.01 0.00 0.01 11 1 0.04 0.53 -0.22 0.51 0.03 0.16 -0.04 0.00 -0.01 12 6 0.02 -0.02 -0.03 0.01 0.02 0.02 0.00 0.00 0.00 13 1 -0.08 0.07 -0.09 -0.07 -0.14 0.04 0.02 0.01 0.00 14 1 -0.16 0.15 0.05 0.08 -0.10 -0.10 0.01 0.01 0.02 15 1 -0.12 0.17 0.09 0.04 -0.12 0.03 0.00 -0.01 0.00 16 8 0.00 0.01 -0.02 0.01 0.01 0.01 0.00 0.00 -0.01 17 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 19 8 -0.01 -0.01 0.02 0.01 -0.01 0.01 0.00 0.00 0.00 20 8 0.00 0.02 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1427.0763 1481.1280 1485.4668 Red. masses -- 1.3691 1.0779 1.0875 Frc consts -- 1.6428 1.3932 1.4138 IR Inten -- 16.8520 12.7164 33.8107 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.01 -0.03 0.08 0.09 -0.16 -0.09 -0.12 0.21 2 6 0.00 0.00 0.00 -0.01 0.00 0.01 0.01 0.00 -0.01 3 1 -0.02 -0.01 0.00 0.00 -0.11 -0.10 -0.03 0.15 0.15 4 1 -0.01 0.02 -0.01 0.05 0.09 0.09 -0.07 -0.09 -0.13 5 6 0.00 0.01 0.00 -0.01 0.00 0.00 0.01 0.01 0.00 6 1 0.00 0.00 -0.01 0.01 0.02 0.03 -0.01 0.01 0.00 7 6 -0.02 0.01 -0.01 -0.01 -0.01 -0.07 0.00 0.00 0.01 8 1 -0.08 0.02 0.01 0.05 0.44 0.39 0.00 -0.11 -0.10 9 1 0.12 -0.01 0.07 0.09 -0.28 0.49 0.00 0.07 -0.12 10 6 0.06 -0.06 0.02 0.00 0.00 -0.01 0.00 0.00 0.00 11 1 -0.08 0.22 -0.14 -0.01 -0.06 0.01 0.01 0.00 0.01 12 6 -0.09 0.12 -0.03 -0.01 -0.01 0.00 0.00 0.00 0.01 13 1 0.19 -0.43 0.25 0.13 0.20 -0.02 -0.03 -0.08 0.02 14 1 0.51 -0.27 -0.04 -0.01 0.10 0.18 -0.03 -0.04 -0.10 15 1 0.06 -0.48 0.03 0.05 -0.11 -0.04 0.00 0.07 -0.02 16 8 0.00 0.00 0.00 -0.01 -0.01 0.01 -0.03 -0.03 0.01 17 8 0.00 0.00 0.00 0.02 -0.01 0.01 0.05 -0.01 0.01 18 1 -0.01 0.02 -0.02 -0.08 0.26 -0.22 -0.21 0.70 -0.50 19 8 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1492.1908 1495.5875 1507.5816 Red. masses -- 1.0445 1.0550 1.0541 Frc consts -- 1.3703 1.3904 1.4115 IR Inten -- 15.0245 6.2042 5.5689 Atom AN X Y Z X Y Z X Y Z 1 1 -0.26 -0.22 0.39 0.20 0.14 -0.24 0.15 -0.03 0.06 2 6 0.01 0.02 -0.02 -0.01 -0.01 0.02 0.01 -0.02 0.00 3 1 0.11 0.25 0.21 -0.13 -0.15 -0.11 -0.25 0.09 0.14 4 1 -0.09 -0.35 -0.17 0.04 0.28 0.07 -0.08 0.25 -0.13 5 6 0.02 0.01 -0.02 -0.01 -0.01 0.01 0.00 -0.01 -0.01 6 1 -0.06 0.02 -0.01 0.05 0.00 0.01 0.01 0.02 0.03 7 6 0.00 0.00 0.00 0.02 0.01 0.03 0.01 0.01 0.01 8 1 -0.01 0.04 0.04 0.00 -0.23 -0.21 -0.04 -0.07 -0.06 9 1 0.03 -0.02 0.06 -0.08 0.14 -0.26 -0.05 0.03 -0.06 10 6 -0.01 -0.01 -0.02 -0.02 0.00 -0.02 -0.02 -0.02 0.01 11 1 0.04 -0.01 0.00 0.10 -0.01 0.02 0.03 0.08 -0.01 12 6 -0.01 -0.01 -0.02 0.00 -0.01 -0.03 -0.04 -0.01 0.02 13 1 0.11 0.31 -0.08 0.00 0.29 -0.12 0.54 0.13 0.17 14 1 0.12 0.16 0.40 0.18 0.14 0.43 -0.26 0.13 0.00 15 1 -0.01 -0.30 0.11 -0.08 -0.31 0.23 0.34 -0.06 -0.48 16 8 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 17 8 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 18 1 0.04 -0.12 0.08 -0.05 0.16 -0.10 0.01 -0.04 0.03 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1510.2689 3047.1835 3058.6856 Red. masses -- 1.0579 1.0839 1.0358 Frc consts -- 1.4217 5.9297 5.7095 IR Inten -- 4.3049 16.7569 9.3245 Atom AN X Y Z X Y Z X Y Z 1 1 -0.25 0.09 -0.17 0.01 -0.09 -0.05 0.00 -0.01 -0.01 2 6 -0.03 0.03 0.01 0.00 0.01 0.00 0.00 0.00 0.00 3 1 0.46 -0.21 -0.31 0.00 -0.01 0.01 0.00 0.01 -0.01 4 1 0.18 -0.43 0.28 -0.07 0.00 0.05 -0.01 0.00 0.01 5 6 -0.01 0.03 0.02 0.01 -0.06 0.06 0.00 0.00 0.00 6 1 0.03 -0.05 -0.06 -0.08 0.69 -0.70 0.00 0.00 0.00 7 6 0.01 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.00 8 1 -0.07 -0.11 -0.10 0.01 -0.07 0.07 0.00 0.01 -0.01 9 1 0.00 0.07 -0.13 0.00 -0.03 -0.01 0.01 -0.03 -0.01 10 6 -0.01 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.03 0.06 -0.01 -0.01 0.01 0.03 0.01 -0.01 -0.02 12 6 -0.02 0.00 0.01 0.00 0.00 0.00 0.03 -0.04 0.00 13 1 0.26 0.07 0.08 0.00 0.00 0.00 -0.20 0.19 0.58 14 1 -0.11 0.07 0.02 0.00 0.00 0.00 0.28 0.42 -0.25 15 1 0.16 -0.05 -0.22 0.00 0.00 0.00 -0.40 -0.13 -0.29 16 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.02 0.09 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 3060.0254 3074.4535 3097.5849 Red. masses -- 1.0369 1.0621 1.0858 Frc consts -- 5.7203 5.9150 6.1383 IR Inten -- 12.9930 14.5696 2.9199 Atom AN X Y Z X Y Z X Y Z 1 1 -0.06 0.58 0.29 -0.01 0.06 0.03 0.00 0.00 0.00 2 6 -0.04 -0.02 -0.03 -0.01 0.00 0.00 0.00 0.00 0.00 3 1 0.05 -0.38 0.36 0.01 -0.05 0.05 0.00 0.00 0.00 4 1 0.42 0.00 -0.31 0.07 0.00 -0.05 0.01 0.00 -0.01 5 6 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.01 0.07 -0.07 0.00 -0.01 0.01 0.00 -0.03 0.03 7 6 0.00 0.01 0.01 0.00 -0.03 -0.06 0.00 0.00 -0.01 8 1 -0.01 0.04 -0.03 0.05 -0.41 0.39 0.01 -0.09 0.09 9 1 0.01 -0.10 -0.05 -0.08 0.71 0.36 -0.01 0.07 0.03 10 6 0.00 0.00 0.00 0.00 0.00 0.01 0.02 -0.03 -0.07 11 1 0.00 0.01 0.01 0.04 -0.05 -0.12 -0.26 0.35 0.86 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 13 1 0.00 0.00 0.01 -0.01 0.01 0.03 0.05 -0.04 -0.14 14 1 0.01 0.01 0.00 0.00 0.00 0.00 0.06 0.09 -0.05 15 1 -0.01 0.00 0.00 -0.02 0.00 -0.01 -0.09 -0.03 -0.06 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 3123.8890 3136.5741 3137.3045 Red. masses -- 1.1019 1.1013 1.1015 Frc consts -- 6.3356 6.3837 6.3878 IR Inten -- 3.3914 18.2264 12.3580 Atom AN X Y Z X Y Z X Y Z 1 1 -0.01 0.10 0.05 -0.06 0.65 0.33 0.00 -0.01 -0.01 2 6 0.01 -0.02 0.00 0.04 -0.08 -0.03 0.00 0.00 0.00 3 1 -0.01 0.09 -0.09 -0.04 0.29 -0.30 0.00 -0.01 0.01 4 1 -0.04 -0.01 0.03 -0.41 -0.02 0.29 0.00 0.00 0.00 5 6 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 -0.06 0.06 -0.01 0.04 -0.04 0.00 0.00 -0.01 7 6 -0.01 0.09 -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 8 1 0.07 -0.56 0.57 -0.01 0.08 -0.08 0.00 0.01 -0.01 9 1 0.06 -0.49 -0.27 -0.01 0.09 0.05 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.02 11 1 0.01 -0.02 -0.05 0.00 0.00 0.01 0.05 -0.07 -0.17 12 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.03 0.07 13 1 0.00 0.00 0.01 0.01 -0.01 -0.02 0.20 -0.21 -0.59 14 1 0.01 0.02 -0.01 0.00 0.00 0.00 0.35 0.55 -0.31 15 1 0.05 0.01 0.03 -0.03 -0.01 -0.02 -0.02 -0.01 0.01 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 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 -- 3147.2451 3150.3023 3685.6492 Red. masses -- 1.1032 1.1033 1.0687 Frc consts -- 6.4382 6.4515 8.5534 IR Inten -- 16.5533 14.8532 170.1102 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.02 0.01 -0.01 0.02 0.03 0.00 0.00 0.00 2 6 0.00 0.00 0.00 -0.04 -0.04 0.07 0.00 0.00 0.00 3 1 0.00 0.01 -0.01 -0.09 0.52 -0.50 0.00 0.00 0.00 4 1 -0.01 0.00 0.01 0.55 0.00 -0.39 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 6 1 0.00 0.00 0.00 -0.01 0.06 -0.06 0.00 0.00 0.00 7 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.03 -0.03 0.00 0.03 -0.03 0.00 0.00 0.00 9 1 0.00 0.05 0.03 0.00 0.02 0.01 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 -0.03 0.04 0.10 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.06 -0.05 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.13 0.10 0.32 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.17 0.28 -0.18 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.66 0.20 0.48 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 -0.02 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.95 0.29 -0.06 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - 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 -- 808.404831528.708822024.49197 X 0.99950 -0.01730 0.02663 Y 0.01719 0.99984 0.00428 Z -0.02670 -0.00382 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.10714 0.05666 0.04278 Rotational constants (GHZ): 2.23247 1.18057 0.89145 Zero-point vibrational energy 438412.1 (Joules/Mol) 104.78301 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 90.26 143.83 183.07 255.44 291.06 (Kelvin) 317.33 353.09 381.52 421.34 512.77 578.53 673.51 729.44 775.89 839.04 865.90 1205.12 1213.84 1264.58 1323.12 1380.72 1426.61 1494.85 1544.85 1643.53 1675.96 1683.16 1696.65 1830.80 1854.31 1877.91 1961.91 1984.61 2000.96 2025.96 2041.18 2053.24 2131.01 2137.25 2146.93 2151.81 2169.07 2172.94 4384.21 4400.76 4402.69 4423.45 4456.73 4494.57 4512.82 4513.88 4528.18 4532.58 5302.82 Zero-point correction= 0.166982 (Hartree/Particle) Thermal correction to Energy= 0.177339 Thermal correction to Enthalpy= 0.178283 Thermal correction to Gibbs Free Energy= 0.130867 Sum of electronic and zero-point Energies= -497.700937 Sum of electronic and thermal Energies= -497.690580 Sum of electronic and thermal Enthalpies= -497.689636 Sum of electronic and thermal Free Energies= -497.737053 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 111.282 37.466 99.796 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.614 Rotational 0.889 2.981 29.305 Vibrational 109.504 31.505 28.500 Vibration 1 0.597 1.972 4.369 Vibration 2 0.604 1.949 3.455 Vibration 3 0.611 1.926 2.987 Vibration 4 0.628 1.870 2.354 Vibration 5 0.639 1.837 2.112 Vibration 6 0.647 1.810 1.955 Vibration 7 0.660 1.770 1.763 Vibration 8 0.671 1.737 1.628 Vibration 9 0.688 1.687 1.457 Vibration 10 0.732 1.562 1.138 Vibration 11 0.768 1.466 0.955 Vibration 12 0.825 1.321 0.743 Vibration 13 0.862 1.235 0.641 Vibration 14 0.894 1.163 0.567 Vibration 15 0.940 1.068 0.480 Vibration 16 0.960 1.028 0.447 Q Log10(Q) Ln(Q) Total Bot 0.639182D-60 -60.194375 -138.602672 Total V=0 0.409272D+17 16.612012 38.250571 Vib (Bot) 0.914830D-74 -74.038660 -170.480314 Vib (Bot) 1 0.329083D+01 0.517305 1.191139 Vib (Bot) 2 0.205304D+01 0.312397 0.719320 Vib (Bot) 3 0.160327D+01 0.205006 0.472044 Vib (Bot) 4 0.113225D+01 0.053943 0.124207 Vib (Bot) 5 0.984788D+00 -0.006657 -0.015329 Vib (Bot) 6 0.896645D+00 -0.047379 -0.109095 Vib (Bot) 7 0.797005D+00 -0.098539 -0.226894 Vib (Bot) 8 0.730612D+00 -0.136313 -0.313873 Vib (Bot) 9 0.652000D+00 -0.185753 -0.427711 Vib (Bot) 10 0.515520D+00 -0.287755 -0.662579 Vib (Bot) 11 0.442583D+00 -0.354005 -0.815127 Vib (Bot) 12 0.360899D+00 -0.442615 -1.019158 Vib (Bot) 13 0.322158D+00 -0.491931 -1.132714 Vib (Bot) 14 0.293999D+00 -0.531654 -1.224178 Vib (Bot) 15 0.260475D+00 -0.584234 -1.345249 Vib (Bot) 16 0.247640D+00 -0.606179 -1.395780 Vib (V=0) 0.585770D+03 2.767727 6.372928 Vib (V=0) 1 0.382859D+01 0.583039 1.342498 Vib (V=0) 2 0.261305D+01 0.417147 0.960516 Vib (V=0) 3 0.217942D+01 0.338342 0.779061 Vib (V=0) 4 0.173774D+01 0.239984 0.552583 Vib (V=0) 5 0.160445D+01 0.205326 0.472780 Vib (V=0) 6 0.152663D+01 0.183734 0.423064 Vib (V=0) 7 0.144086D+01 0.158622 0.365240 Vib (V=0) 8 0.138532D+01 0.141551 0.325932 Vib (V=0) 9 0.132165D+01 0.121115 0.278879 Vib (V=0) 10 0.121816D+01 0.085706 0.197346 Vib (V=0) 11 0.116774D+01 0.067347 0.155072 Vib (V=0) 12 0.111664D+01 0.047914 0.110326 Vib (V=0) 13 0.109480D+01 0.039334 0.090571 Vib (V=0) 14 0.108003D+01 0.033436 0.076989 Vib (V=0) 15 0.106378D+01 0.026852 0.061828 Vib (V=0) 16 0.105797D+01 0.024472 0.056348 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.616983D+08 7.790273 17.937766 Rotational 0.566215D+06 5.752981 13.246729 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000003576 -0.000004959 0.000005121 2 6 0.000004407 0.000005992 -0.000005164 3 1 0.000004162 0.000003800 0.000008698 4 1 -0.000000511 -0.000001166 -0.000000482 5 6 -0.000028861 -0.000052082 0.000052527 6 1 -0.000006416 0.000003490 -0.000009140 7 6 0.000008797 -0.000022249 0.000007328 8 1 0.000013158 0.000000371 -0.000014832 9 1 -0.000001462 -0.000004337 0.000007890 10 6 -0.000010169 0.000037604 -0.000005876 11 1 0.000005002 0.000005285 -0.000009171 12 6 0.000006329 0.000008532 -0.000007349 13 1 -0.000002400 0.000000980 0.000004145 14 1 0.000003448 0.000000747 0.000002310 15 1 -0.000002548 -0.000002013 -0.000004368 16 8 -0.000010325 0.000029160 -0.000049493 17 8 0.000008792 0.000022761 0.000016798 18 1 0.000000016 0.000003474 -0.000000401 19 8 -0.000032493 -0.000052481 0.000018447 20 8 0.000037498 0.000017091 -0.000016988 ------------------------------------------------------------------- Cartesian Forces: Max 0.000052527 RMS 0.000018330 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000071731 RMS 0.000013556 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 --- 0.00219 0.00228 0.00299 0.00534 0.00907 Eigenvalues --- 0.02010 0.03315 0.03622 0.03973 0.04181 Eigenvalues --- 0.04347 0.04496 0.04507 0.04548 0.04990 Eigenvalues --- 0.05678 0.05912 0.06757 0.07211 0.07460 Eigenvalues --- 0.11544 0.12450 0.12557 0.13120 0.13543 Eigenvalues --- 0.14726 0.14793 0.18468 0.18538 0.19716 Eigenvalues --- 0.20457 0.21602 0.22982 0.23822 0.28017 Eigenvalues --- 0.29400 0.31494 0.31620 0.32721 0.33438 Eigenvalues --- 0.33804 0.34147 0.34186 0.34380 0.34436 Eigenvalues --- 0.34465 0.34558 0.34950 0.35019 0.35907 Eigenvalues --- 0.45375 0.47533 0.49714 0.54961 Angle between quadratic step and forces= 78.63 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00071844 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06043 0.00001 0.00000 0.00002 0.00002 2.06045 R2 2.05732 0.00001 0.00000 0.00003 0.00003 2.05735 R3 2.05689 0.00000 0.00000 0.00000 0.00000 2.05689 R4 2.86696 0.00001 0.00000 0.00000 0.00000 2.86696 R5 2.06831 0.00000 0.00000 0.00001 0.00001 2.06832 R6 2.88820 -0.00003 0.00000 -0.00012 -0.00012 2.88809 R7 2.68941 0.00006 0.00000 0.00028 0.00028 2.68970 R8 2.05919 -0.00001 0.00000 -0.00002 -0.00002 2.05917 R9 2.06104 0.00001 0.00000 0.00001 0.00001 2.06106 R10 2.88702 0.00001 0.00000 0.00005 0.00005 2.88707 R11 2.05969 0.00001 0.00000 0.00001 0.00001 2.05970 R12 2.85377 -0.00001 0.00000 -0.00002 -0.00002 2.85375 R13 2.76957 -0.00003 0.00000 -0.00016 -0.00016 2.76941 R14 2.05994 0.00000 0.00000 0.00002 0.00002 2.05995 R15 2.05936 0.00000 0.00000 0.00001 0.00001 2.05936 R16 2.05694 0.00000 0.00000 0.00001 0.00001 2.05695 R17 2.68990 0.00003 0.00000 0.00009 0.00009 2.68999 R18 1.83400 0.00000 0.00000 -0.00001 -0.00001 1.83399 R19 2.45178 0.00003 0.00000 0.00012 0.00012 2.45189 A1 1.89555 -0.00001 0.00000 -0.00004 -0.00004 1.89551 A2 1.89646 0.00000 0.00000 -0.00001 -0.00001 1.89645 A3 1.92411 0.00001 0.00000 0.00005 0.00005 1.92416 A4 1.89548 0.00000 0.00000 0.00000 0.00000 1.89548 A5 1.92763 0.00000 0.00000 0.00001 0.00001 1.92764 A6 1.92391 0.00000 0.00000 -0.00001 -0.00001 1.92390 A7 1.91305 0.00000 0.00000 0.00012 0.00012 1.91317 A8 1.96083 0.00001 0.00000 0.00011 0.00011 1.96095 A9 1.96099 0.00000 0.00000 -0.00010 -0.00010 1.96089 A10 1.91045 -0.00001 0.00000 0.00011 0.00011 1.91056 A11 1.76339 0.00000 0.00000 -0.00011 -0.00011 1.76328 A12 1.94468 -0.00001 0.00000 -0.00014 -0.00014 1.94453 A13 1.89219 0.00000 0.00000 -0.00025 -0.00025 1.89194 A14 1.90243 0.00001 0.00000 0.00022 0.00022 1.90265 A15 1.96533 -0.00003 0.00000 -0.00020 -0.00020 1.96513 A16 1.86526 0.00000 0.00000 0.00010 0.00010 1.86536 A17 1.91058 0.00001 0.00000 -0.00002 -0.00002 1.91055 A18 1.92509 0.00001 0.00000 0.00016 0.00016 1.92525 A19 1.91708 0.00000 0.00000 -0.00007 -0.00007 1.91701 A20 1.99899 0.00000 0.00000 -0.00005 -0.00005 1.99893 A21 1.92737 -0.00001 0.00000 -0.00013 -0.00013 1.92725 A22 1.94057 0.00000 0.00000 0.00000 0.00000 1.94057 A23 1.82801 0.00000 0.00000 0.00006 0.00006 1.82807 A24 1.84288 0.00001 0.00000 0.00021 0.00021 1.84308 A25 1.93366 0.00000 0.00000 -0.00001 -0.00001 1.93364 A26 1.90159 -0.00001 0.00000 -0.00005 -0.00005 1.90154 A27 1.94386 0.00001 0.00000 0.00008 0.00008 1.94394 A28 1.88892 0.00000 0.00000 -0.00003 -0.00003 1.88889 A29 1.90235 0.00000 0.00000 0.00001 0.00001 1.90236 A30 1.89221 0.00000 0.00000 0.00000 0.00000 1.89221 A31 1.90859 0.00001 0.00000 0.00001 0.00001 1.90860 A32 1.77283 0.00000 0.00000 0.00002 0.00002 1.77286 A33 1.96334 -0.00007 0.00000 -0.00032 -0.00032 1.96302 D1 -1.08254 0.00000 0.00000 -0.00024 -0.00024 -1.08278 D2 1.04550 0.00000 0.00000 0.00006 0.00006 1.04556 D3 -3.02830 0.00000 0.00000 -0.00012 -0.00012 -3.02842 D4 3.10576 0.00000 0.00000 -0.00023 -0.00023 3.10553 D5 -1.04938 0.00000 0.00000 0.00007 0.00007 -1.04931 D6 1.16000 0.00000 0.00000 -0.00011 -0.00011 1.15989 D7 1.01110 0.00000 0.00000 -0.00023 -0.00023 1.01086 D8 3.13914 0.00000 0.00000 0.00007 0.00007 3.13921 D9 -0.93466 0.00000 0.00000 -0.00011 -0.00011 -0.93477 D10 1.01293 0.00000 0.00000 -0.00004 -0.00004 1.01289 D11 -1.01143 0.00000 0.00000 -0.00013 -0.00013 -1.01156 D12 3.12954 -0.00001 0.00000 -0.00037 -0.00037 3.12918 D13 -3.14074 0.00001 0.00000 0.00027 0.00027 -3.14046 D14 1.11810 0.00001 0.00000 0.00018 0.00018 1.11827 D15 -1.02412 0.00000 0.00000 -0.00006 -0.00006 -1.02418 D16 -1.20521 0.00000 0.00000 0.00012 0.00012 -1.20508 D17 3.05363 0.00000 0.00000 0.00003 0.00003 3.05365 D18 0.91141 -0.00001 0.00000 -0.00021 -0.00021 0.91120 D19 -1.12070 0.00000 0.00000 0.00006 0.00006 -1.12063 D20 3.12501 0.00000 0.00000 0.00003 0.00003 3.12504 D21 1.09735 0.00001 0.00000 0.00002 0.00002 1.09737 D22 -0.26046 0.00001 0.00000 -0.00104 -0.00104 -0.26150 D23 1.93773 0.00000 0.00000 -0.00114 -0.00114 1.93659 D24 -2.26801 0.00001 0.00000 -0.00100 -0.00100 -2.26901 D25 1.84564 -0.00001 0.00000 -0.00151 -0.00151 1.84414 D26 -2.23936 -0.00001 0.00000 -0.00160 -0.00160 -2.24096 D27 -0.16191 -0.00001 0.00000 -0.00147 -0.00147 -0.16337 D28 -2.38991 0.00000 0.00000 -0.00130 -0.00130 -2.39122 D29 -0.19173 0.00000 0.00000 -0.00140 -0.00140 -0.19313 D30 1.88572 0.00000 0.00000 -0.00126 -0.00126 1.88446 D31 1.02978 0.00000 0.00000 0.00085 0.00085 1.03063 D32 -1.04638 0.00000 0.00000 0.00092 0.00092 -1.04546 D33 -3.13282 0.00000 0.00000 0.00090 0.00090 -3.13192 D34 -3.06750 0.00000 0.00000 0.00071 0.00071 -3.06679 D35 1.13952 0.00000 0.00000 0.00078 0.00078 1.14031 D36 -0.94692 0.00000 0.00000 0.00076 0.00076 -0.94616 D37 -1.09456 0.00000 0.00000 0.00089 0.00089 -1.09367 D38 3.11246 0.00001 0.00000 0.00097 0.00097 3.11342 D39 1.02602 0.00001 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Job cpu time: 2 days 15 hours 9 minutes 37.2 seconds. File lengths (MBytes): RWF= 1054 Int= 0 D2E= 0 Chk= 44 Scr= 1 Normal termination of Gaussian 09 at Sat Aug 12 00:56:32 2017.