Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/8105284/Gau-39611.inp" -scrdir="/scratch/8105284/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 39623. 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 14-Nov-2017 ****************************************** %mem=24gb %nprocshared=8 Will use up to 8 processors via shared memory. %chk=23-hp-rs-avtz-16ooh-p06.chk ------------------------------------------- # opt freq int=ultrafine wb97xd/aug-cc-pvtz ------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=1,74=-58,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=1,74=-58,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----- Titel ----- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 1 0.34436 -0.91892 2.41074 6 1.15033 -0.4391 1.84651 1 1.21781 0.60409 2.16549 1 2.08863 -0.9476 2.08915 6 0.87338 -0.53975 0.35302 1 0.88703 -1.57818 0.01122 6 -0.41923 0.1183 -0.1474 1 -0.33751 0.21837 -1.23753 6 -1.6973 -0.65348 0.2084 1 -2.53625 0.00931 -0.03015 1 -1.73426 -0.824 1.29192 6 -1.86323 -1.9766 -0.55191 1 -1.09981 -2.71612 -0.28215 1 -1.80766 -1.822 -1.6366 1 -2.83937 -2.42234 -0.3307 8 2.03289 0.10068 -0.30389 8 2.10349 -0.19968 -1.58908 8 -0.42539 1.43384 0.43206 8 -1.41332 2.22411 -0.28642 1 -0.82819 2.86959 -0.72444 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0946 estimate D2E/DX2 ! ! R2 R(2,3) 1.093 estimate D2E/DX2 ! ! R3 R(2,4) 1.0945 estimate D2E/DX2 ! ! R4 R(2,5) 1.5223 estimate D2E/DX2 ! ! R5 R(5,6) 1.0933 estimate D2E/DX2 ! ! R6 R(5,7) 1.5344 estimate D2E/DX2 ! ! R7 R(5,16) 1.4786 estimate D2E/DX2 ! ! R8 R(7,8) 1.0978 estimate D2E/DX2 ! ! R9 R(7,9) 1.5348 estimate D2E/DX2 ! ! R10 R(7,18) 1.4375 estimate D2E/DX2 ! ! R11 R(9,10) 1.0955 estimate D2E/DX2 ! ! R12 R(9,11) 1.0975 estimate D2E/DX2 ! ! R13 R(9,12) 1.535 estimate D2E/DX2 ! ! R14 R(12,13) 1.0966 estimate D2E/DX2 ! ! R15 R(12,14) 1.0971 estimate D2E/DX2 ! ! R16 R(12,15) 1.0957 estimate D2E/DX2 ! ! R17 R(16,17) 1.3217 estimate D2E/DX2 ! ! R18 R(18,19) 1.4549 estimate D2E/DX2 ! ! R19 R(19,20) 0.9751 estimate D2E/DX2 ! ! A1 A(1,2,3) 108.2647 estimate D2E/DX2 ! ! A2 A(1,2,4) 108.2596 estimate D2E/DX2 ! ! A3 A(1,2,5) 110.0455 estimate D2E/DX2 ! ! A4 A(3,2,4) 109.0157 estimate D2E/DX2 ! ! A5 A(3,2,5) 111.1414 estimate D2E/DX2 ! ! A6 A(4,2,5) 110.0446 estimate D2E/DX2 ! ! A7 A(2,5,6) 111.5452 estimate D2E/DX2 ! ! A8 A(2,5,7) 116.4156 estimate D2E/DX2 ! ! A9 A(2,5,16) 105.3415 estimate D2E/DX2 ! ! A10 A(6,5,7) 108.4153 estimate D2E/DX2 ! ! A11 A(6,5,16) 105.2311 estimate D2E/DX2 ! ! A12 A(7,5,16) 109.2682 estimate D2E/DX2 ! ! A13 A(5,7,8) 107.4733 estimate D2E/DX2 ! ! A14 A(5,7,9) 114.2207 estimate D2E/DX2 ! ! A15 A(5,7,18) 105.3448 estimate D2E/DX2 ! ! A16 A(8,7,9) 109.7569 estimate D2E/DX2 ! ! A17 A(8,7,18) 108.493 estimate D2E/DX2 ! ! A18 A(9,7,18) 111.2942 estimate D2E/DX2 ! ! A19 A(7,9,10) 106.4402 estimate D2E/DX2 ! ! A20 A(7,9,11) 109.5748 estimate D2E/DX2 ! ! A21 A(7,9,12) 114.1182 estimate D2E/DX2 ! ! A22 A(10,9,11) 106.4516 estimate D2E/DX2 ! ! A23 A(10,9,12) 109.3218 estimate D2E/DX2 ! ! A24 A(11,9,12) 110.5759 estimate D2E/DX2 ! ! A25 A(9,12,13) 112.5941 estimate D2E/DX2 ! ! A26 A(9,12,14) 111.2714 estimate D2E/DX2 ! ! A27 A(9,12,15) 110.3023 estimate D2E/DX2 ! ! A28 A(13,12,14) 107.6376 estimate D2E/DX2 ! ! A29 A(13,12,15) 107.2298 estimate D2E/DX2 ! ! A30 A(14,12,15) 107.5831 estimate D2E/DX2 ! ! A31 A(5,16,17) 112.0534 estimate D2E/DX2 ! ! A32 A(7,18,19) 107.5134 estimate D2E/DX2 ! ! A33 A(18,19,20) 100.0159 estimate D2E/DX2 ! ! D1 D(1,2,5,6) -64.8117 estimate D2E/DX2 ! ! D2 D(1,2,5,7) 60.3127 estimate D2E/DX2 ! ! D3 D(1,2,5,16) -178.4651 estimate D2E/DX2 ! ! D4 D(3,2,5,6) 175.2686 estimate D2E/DX2 ! ! D5 D(3,2,5,7) -59.607 estimate D2E/DX2 ! ! D6 D(3,2,5,16) 61.6151 estimate D2E/DX2 ! ! D7 D(4,2,5,6) 54.4079 estimate D2E/DX2 ! ! D8 D(4,2,5,7) 179.5323 estimate D2E/DX2 ! ! D9 D(4,2,5,16) -59.2456 estimate D2E/DX2 ! ! D10 D(2,5,7,8) 163.9867 estimate D2E/DX2 ! ! D11 D(2,5,7,9) -73.9946 estimate D2E/DX2 ! ! D12 D(2,5,7,18) 48.4426 estimate D2E/DX2 ! ! D13 D(6,5,7,8) -69.3171 estimate D2E/DX2 ! ! D14 D(6,5,7,9) 52.7016 estimate D2E/DX2 ! ! D15 D(6,5,7,18) 175.1388 estimate D2E/DX2 ! ! D16 D(16,5,7,8) 44.8697 estimate D2E/DX2 ! ! D17 D(16,5,7,9) 166.8884 estimate D2E/DX2 ! ! D18 D(16,5,7,18) -70.6743 estimate D2E/DX2 ! ! D19 D(2,5,16,17) 164.1789 estimate D2E/DX2 ! ! D20 D(6,5,16,17) 46.1857 estimate D2E/DX2 ! ! D21 D(7,5,16,17) -70.0466 estimate D2E/DX2 ! ! D22 D(5,7,9,10) 169.3323 estimate D2E/DX2 ! ! D23 D(5,7,9,11) 54.604 estimate D2E/DX2 ! ! D24 D(5,7,9,12) -69.9985 estimate D2E/DX2 ! ! D25 D(8,7,9,10) -69.9099 estimate D2E/DX2 ! ! D26 D(8,7,9,11) 175.3618 estimate D2E/DX2 ! ! D27 D(8,7,9,12) 50.7593 estimate D2E/DX2 ! ! D28 D(18,7,9,10) 50.2037 estimate D2E/DX2 ! ! D29 D(18,7,9,11) -64.5245 estimate D2E/DX2 ! ! D30 D(18,7,9,12) 170.873 estimate D2E/DX2 ! ! D31 D(5,7,18,19) 164.5513 estimate D2E/DX2 ! ! D32 D(8,7,18,19) 49.7109 estimate D2E/DX2 ! ! D33 D(9,7,18,19) -71.1473 estimate D2E/DX2 ! ! D34 D(7,9,12,13) 66.1608 estimate D2E/DX2 ! ! D35 D(7,9,12,14) -54.782 estimate D2E/DX2 ! ! D36 D(7,9,12,15) -174.1012 estimate D2E/DX2 ! ! D37 D(10,9,12,13) -174.7896 estimate D2E/DX2 ! ! D38 D(10,9,12,14) 64.2675 estimate D2E/DX2 ! ! D39 D(10,9,12,15) -55.0517 estimate D2E/DX2 ! ! D40 D(11,9,12,13) -57.906 estimate D2E/DX2 ! ! D41 D(11,9,12,14) -178.8489 estimate D2E/DX2 ! ! D42 D(11,9,12,15) 61.8319 estimate D2E/DX2 ! ! D43 D(7,18,19,20) -113.1896 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 0.344357 -0.918919 2.410737 2 6 0 1.150334 -0.439103 1.846514 3 1 0 1.217809 0.604089 2.165495 4 1 0 2.088631 -0.947599 2.089146 5 6 0 0.873382 -0.539753 0.353015 6 1 0 0.887033 -1.578183 0.011219 7 6 0 -0.419226 0.118295 -0.147401 8 1 0 -0.337512 0.218370 -1.237531 9 6 0 -1.697301 -0.653477 0.208397 10 1 0 -2.536250 0.009313 -0.030147 11 1 0 -1.734258 -0.823996 1.291915 12 6 0 -1.863231 -1.976595 -0.551912 13 1 0 -1.099813 -2.716119 -0.282152 14 1 0 -1.807656 -1.822000 -1.636600 15 1 0 -2.839365 -2.422343 -0.330695 16 8 0 2.032893 0.100677 -0.303889 17 8 0 2.103494 -0.199676 -1.589082 18 8 0 -0.425388 1.433843 0.432063 19 8 0 -1.413317 2.224105 -0.286421 20 1 0 -0.828187 2.869592 -0.724442 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.094609 0.000000 3 H 1.772742 1.092955 0.000000 4 H 1.773904 1.094459 1.780982 0.000000 5 C 2.158206 1.522292 2.170734 2.158082 0.000000 6 H 2.546922 2.176037 3.084255 2.481785 1.093320 7 C 2.864078 2.598059 2.874955 3.525283 1.534366 8 H 3.881782 3.486731 3.761434 4.279303 2.137955 9 C 3.014818 3.292174 3.729554 4.237571 2.577258 10 H 3.888113 4.160990 4.389483 5.176544 3.474748 11 H 2.362502 2.962532 3.393710 3.907088 2.786057 12 C 3.843099 4.147035 4.851499 4.863253 3.220630 13 H 3.545026 3.844370 4.731398 4.349355 3.005579 14 H 4.672007 4.774326 5.430955 5.461393 3.576407 15 H 4.462266 4.958949 5.643662 5.684685 4.218542 16 O 3.355581 2.386316 2.648706 2.613160 1.478560 17 O 4.428366 3.573396 3.940473 3.753528 2.323912 18 O 3.169092 2.826924 2.528512 3.838943 2.363923 19 O 4.499186 4.267833 3.944511 5.288352 3.643732 20 H 5.055395 4.633770 4.203610 5.567320 3.959783 6 7 8 9 10 6 H 0.000000 7 C 2.146977 0.000000 8 H 2.507287 1.097759 0.000000 9 C 2.751862 1.534829 2.167914 0.000000 10 H 3.773688 2.123068 2.517127 1.095458 0.000000 11 H 3.013328 2.165376 3.071730 1.097476 1.756543 12 C 2.835454 2.576304 2.759667 1.535006 2.160792 13 H 2.308359 2.918092 3.178848 2.202753 3.091090 14 H 3.167981 2.812507 2.546309 2.186696 2.542685 15 H 3.836086 3.513618 3.748998 2.173434 2.468838 16 O 2.056905 2.457170 2.550364 3.839991 4.578247 17 O 2.437421 2.922955 2.501372 4.228819 4.899100 18 O 3.312380 1.437527 2.067037 2.454525 2.588177 19 O 4.453941 2.332805 2.466767 2.933593 2.496389 20 H 4.823472 2.840750 2.744631 3.746674 3.403046 11 12 13 14 15 11 H 0.000000 12 C 2.178260 0.000000 13 H 2.541719 1.096573 0.000000 14 H 3.094770 1.097058 1.770599 0.000000 15 H 2.531568 1.095658 1.764852 1.769244 0.000000 16 O 4.194405 4.422257 4.212916 4.496957 5.486825 17 O 4.839242 4.468565 4.278052 4.234535 5.563779 18 O 2.747785 3.829711 4.264638 4.097627 4.612944 19 O 3.447473 4.233059 4.950163 4.283626 4.860561 20 H 4.304562 4.958489 5.609774 4.878773 5.674896 16 17 18 19 20 16 O 0.000000 17 O 1.321710 0.000000 18 O 2.891730 3.626108 0.000000 19 O 4.047915 4.465378 1.454901 0.000000 20 H 4.003690 4.331600 1.887095 0.975137 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.344357 -0.918919 2.410737 2 6 0 1.150334 -0.439103 1.846514 3 1 0 1.217809 0.604089 2.165495 4 1 0 2.088631 -0.947599 2.089146 5 6 0 0.873382 -0.539753 0.353015 6 1 0 0.887033 -1.578183 0.011219 7 6 0 -0.419226 0.118295 -0.147401 8 1 0 -0.337512 0.218370 -1.237531 9 6 0 -1.697301 -0.653477 0.208397 10 1 0 -2.536250 0.009314 -0.030147 11 1 0 -1.734258 -0.823996 1.291915 12 6 0 -1.863231 -1.976595 -0.551912 13 1 0 -1.099814 -2.716119 -0.282152 14 1 0 -1.807656 -1.822000 -1.636600 15 1 0 -2.839365 -2.422342 -0.330695 16 8 0 2.032893 0.100677 -0.303889 17 8 0 2.103494 -0.199676 -1.589082 18 8 0 -0.425388 1.433843 0.432063 19 8 0 -1.413316 2.224105 -0.286421 20 1 0 -0.828186 2.869592 -0.724442 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6103802 1.2035512 0.9990028 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 500.0674825081 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 = 500.0554712754 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 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) = -497.860087492 A.U. after 19 cycles NFock= 19 Conv=0.68D-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 -- -19.37378 -19.32682 -19.32171 -19.31953 -10.36832 Alpha occ. eigenvalues -- -10.35719 -10.29707 -10.29670 -10.28915 -1.29470 Alpha occ. eigenvalues -- -1.22965 -1.03365 -0.98452 -0.89432 -0.85110 Alpha occ. eigenvalues -- -0.79076 -0.73421 -0.68137 -0.63336 -0.62233 Alpha occ. eigenvalues -- -0.59812 -0.58613 -0.56820 -0.54282 -0.53335 Alpha occ. eigenvalues -- -0.52072 -0.49768 -0.49288 -0.47723 -0.46515 Alpha occ. eigenvalues -- -0.45454 -0.44637 -0.42676 -0.39994 -0.37311 Alpha occ. eigenvalues -- -0.36857 -0.36295 Alpha virt. eigenvalues -- 0.02919 0.03401 0.03722 0.04170 0.05385 Alpha virt. eigenvalues -- 0.05727 0.05736 0.06307 0.06790 0.07870 Alpha virt. eigenvalues -- 0.08139 0.08777 0.10432 0.11028 0.11205 Alpha virt. eigenvalues -- 0.11506 0.11780 0.12284 0.12675 0.13044 Alpha virt. eigenvalues -- 0.13546 0.13726 0.14272 0.14902 0.15306 Alpha virt. eigenvalues -- 0.15607 0.15832 0.16241 0.17134 0.17239 Alpha virt. eigenvalues -- 0.18306 0.18603 0.19059 0.20176 0.20338 Alpha virt. eigenvalues -- 0.20499 0.21379 0.21721 0.21982 0.22405 Alpha virt. eigenvalues -- 0.23512 0.24202 0.24777 0.25567 0.26179 Alpha virt. eigenvalues -- 0.26662 0.26995 0.27215 0.27567 0.27959 Alpha virt. eigenvalues -- 0.28148 0.28646 0.29335 0.29555 0.30072 Alpha virt. eigenvalues -- 0.30664 0.31301 0.32111 0.32657 0.33335 Alpha virt. eigenvalues -- 0.33591 0.34235 0.34738 0.35071 0.35463 Alpha virt. eigenvalues -- 0.35929 0.36582 0.36915 0.37299 0.37416 Alpha virt. eigenvalues -- 0.38489 0.38711 0.39289 0.39451 0.40073 Alpha virt. eigenvalues -- 0.40563 0.41286 0.41433 0.41792 0.41948 Alpha virt. eigenvalues -- 0.42402 0.43221 0.44246 0.44443 0.44951 Alpha virt. eigenvalues -- 0.45458 0.45767 0.46262 0.47031 0.47574 Alpha virt. eigenvalues -- 0.47758 0.48177 0.48546 0.49056 0.49790 Alpha virt. eigenvalues -- 0.50067 0.50568 0.51362 0.52273 0.52857 Alpha virt. eigenvalues -- 0.53448 0.54030 0.55165 0.55426 0.55685 Alpha virt. eigenvalues -- 0.56187 0.56996 0.57516 0.58189 0.58960 Alpha virt. eigenvalues -- 0.59262 0.59479 0.60293 0.61556 0.62549 Alpha virt. eigenvalues -- 0.63371 0.63488 0.64277 0.64504 0.65456 Alpha virt. eigenvalues -- 0.65944 0.67166 0.68119 0.68505 0.68693 Alpha virt. eigenvalues -- 0.69334 0.70116 0.71728 0.72199 0.72558 Alpha virt. eigenvalues -- 0.74294 0.74550 0.75881 0.76238 0.76580 Alpha virt. eigenvalues -- 0.77770 0.78176 0.78706 0.79307 0.79752 Alpha virt. eigenvalues -- 0.80529 0.81021 0.81651 0.82086 0.82939 Alpha virt. eigenvalues -- 0.83504 0.83757 0.84537 0.84958 0.85125 Alpha virt. eigenvalues -- 0.86205 0.86622 0.87566 0.88208 0.88603 Alpha virt. eigenvalues -- 0.88882 0.89658 0.90058 0.90223 0.91334 Alpha virt. eigenvalues -- 0.91924 0.92599 0.93719 0.94009 0.94508 Alpha virt. eigenvalues -- 0.94738 0.95442 0.96207 0.97308 0.97360 Alpha virt. eigenvalues -- 0.97898 0.98695 0.99383 0.99950 1.00687 Alpha virt. eigenvalues -- 1.00960 1.01738 1.03197 1.03447 1.03840 Alpha virt. eigenvalues -- 1.04217 1.05420 1.05692 1.05770 1.06389 Alpha virt. eigenvalues -- 1.07906 1.08349 1.08798 1.10292 1.10885 Alpha virt. eigenvalues -- 1.11796 1.12146 1.12847 1.13746 1.14340 Alpha virt. eigenvalues -- 1.15246 1.16094 1.16565 1.17985 1.18020 Alpha virt. eigenvalues -- 1.18481 1.19164 1.19926 1.20435 1.21362 Alpha virt. eigenvalues -- 1.22321 1.22724 1.23447 1.24725 1.25412 Alpha virt. eigenvalues -- 1.27219 1.27575 1.27750 1.28809 1.30309 Alpha virt. eigenvalues -- 1.30584 1.30928 1.31766 1.32565 1.34714 Alpha virt. eigenvalues -- 1.35107 1.36573 1.37291 1.38889 1.39315 Alpha virt. eigenvalues -- 1.40624 1.40962 1.41346 1.42341 1.43249 Alpha virt. eigenvalues -- 1.44157 1.44650 1.45531 1.46704 1.46855 Alpha virt. eigenvalues -- 1.47601 1.48343 1.48484 1.49313 1.49936 Alpha virt. eigenvalues -- 1.50673 1.50915 1.52836 1.53055 1.53706 Alpha virt. eigenvalues -- 1.54211 1.54951 1.55330 1.56181 1.57664 Alpha virt. eigenvalues -- 1.58117 1.58375 1.59165 1.59516 1.60003 Alpha virt. eigenvalues -- 1.60840 1.61801 1.62007 1.63467 1.64360 Alpha virt. eigenvalues -- 1.64677 1.66219 1.66596 1.67262 1.68660 Alpha virt. eigenvalues -- 1.69644 1.69983 1.70805 1.71222 1.71744 Alpha virt. eigenvalues -- 1.72352 1.73685 1.74445 1.75492 1.76198 Alpha virt. eigenvalues -- 1.76412 1.77946 1.78581 1.80125 1.80778 Alpha virt. eigenvalues -- 1.81919 1.82311 1.82996 1.83339 1.84749 Alpha virt. eigenvalues -- 1.85775 1.86681 1.87761 1.88532 1.89071 Alpha virt. eigenvalues -- 1.89319 1.90918 1.92423 1.93732 1.94588 Alpha virt. eigenvalues -- 1.94924 1.96603 1.97561 1.98304 1.98752 Alpha virt. eigenvalues -- 2.01857 2.02872 2.03857 2.04103 2.06028 Alpha virt. eigenvalues -- 2.06704 2.07320 2.08227 2.08987 2.09922 Alpha virt. eigenvalues -- 2.10323 2.12232 2.13302 2.13977 2.14823 Alpha virt. eigenvalues -- 2.14999 2.15822 2.16306 2.17491 2.18132 Alpha virt. eigenvalues -- 2.19767 2.20528 2.21804 2.22383 2.22664 Alpha virt. eigenvalues -- 2.23513 2.25829 2.26476 2.27820 2.28677 Alpha virt. eigenvalues -- 2.29191 2.31056 2.31662 2.32370 2.33416 Alpha virt. eigenvalues -- 2.35314 2.36926 2.37844 2.38096 2.39152 Alpha virt. eigenvalues -- 2.41529 2.42792 2.44213 2.45056 2.47983 Alpha virt. eigenvalues -- 2.49346 2.50364 2.51993 2.53466 2.56667 Alpha virt. eigenvalues -- 2.57216 2.57954 2.58871 2.60267 2.60951 Alpha virt. eigenvalues -- 2.64386 2.66127 2.68752 2.71149 2.71712 Alpha virt. eigenvalues -- 2.72137 2.74805 2.76266 2.77079 2.80613 Alpha virt. eigenvalues -- 2.83450 2.84688 2.86021 2.86329 2.88982 Alpha virt. eigenvalues -- 2.90094 2.91357 2.95422 2.95982 2.97461 Alpha virt. eigenvalues -- 2.99188 3.00876 3.03132 3.05118 3.07278 Alpha virt. eigenvalues -- 3.08064 3.11820 3.15377 3.16184 3.19917 Alpha virt. eigenvalues -- 3.21634 3.22119 3.24131 3.25488 3.27226 Alpha virt. eigenvalues -- 3.28379 3.29628 3.30549 3.32171 3.34491 Alpha virt. eigenvalues -- 3.35749 3.37887 3.39413 3.40742 3.42379 Alpha virt. eigenvalues -- 3.44306 3.45670 3.45959 3.48039 3.48306 Alpha virt. eigenvalues -- 3.49059 3.49993 3.51277 3.51806 3.53215 Alpha virt. eigenvalues -- 3.56226 3.57217 3.58319 3.59224 3.60251 Alpha virt. eigenvalues -- 3.61685 3.62053 3.63107 3.65017 3.67362 Alpha virt. eigenvalues -- 3.67673 3.69368 3.69912 3.71757 3.71997 Alpha virt. eigenvalues -- 3.73381 3.74338 3.75531 3.76897 3.77372 Alpha virt. eigenvalues -- 3.79160 3.80377 3.82440 3.82943 3.84997 Alpha virt. eigenvalues -- 3.85669 3.88167 3.89643 3.90624 3.92033 Alpha virt. eigenvalues -- 3.92627 3.94448 3.95614 3.98152 3.98943 Alpha virt. eigenvalues -- 3.99825 4.01803 4.02624 4.02944 4.04644 Alpha virt. eigenvalues -- 4.06523 4.07992 4.08727 4.09055 4.09829 Alpha virt. eigenvalues -- 4.11593 4.13336 4.15074 4.15864 4.16122 Alpha virt. eigenvalues -- 4.19156 4.20442 4.22484 4.23058 4.24343 Alpha virt. eigenvalues -- 4.26898 4.27315 4.29205 4.30475 4.31420 Alpha virt. eigenvalues -- 4.33814 4.35165 4.39064 4.39641 4.40604 Alpha virt. eigenvalues -- 4.42146 4.43766 4.44535 4.46839 4.48007 Alpha virt. eigenvalues -- 4.48472 4.49454 4.52007 4.54488 4.55646 Alpha virt. eigenvalues -- 4.56921 4.59011 4.60679 4.62981 4.63335 Alpha virt. eigenvalues -- 4.64207 4.65471 4.66918 4.67756 4.69528 Alpha virt. eigenvalues -- 4.70176 4.71808 4.73178 4.76759 4.77001 Alpha virt. eigenvalues -- 4.78903 4.79891 4.83023 4.85951 4.86362 Alpha virt. eigenvalues -- 4.86991 4.90087 4.92103 4.92538 4.95353 Alpha virt. eigenvalues -- 4.95955 4.97757 5.00374 5.02847 5.03384 Alpha virt. eigenvalues -- 5.03759 5.04738 5.06934 5.08545 5.10807 Alpha virt. eigenvalues -- 5.11602 5.14577 5.15969 5.17308 5.19063 Alpha virt. eigenvalues -- 5.19462 5.20289 5.21319 5.22168 5.24087 Alpha virt. eigenvalues -- 5.25833 5.28338 5.30619 5.33059 5.34133 Alpha virt. eigenvalues -- 5.36718 5.37496 5.40084 5.40586 5.43607 Alpha virt. eigenvalues -- 5.46110 5.46910 5.51686 5.53503 5.56178 Alpha virt. eigenvalues -- 5.57521 5.60074 5.62939 5.65491 5.67945 Alpha virt. eigenvalues -- 5.71335 5.76585 5.78910 5.81509 5.87898 Alpha virt. eigenvalues -- 5.90859 5.91439 5.92770 5.94983 5.96070 Alpha virt. eigenvalues -- 5.96776 6.00578 6.00847 6.05796 6.06873 Alpha virt. eigenvalues -- 6.14146 6.18911 6.22183 6.24384 6.25250 Alpha virt. eigenvalues -- 6.29721 6.31474 6.32479 6.39928 6.44520 Alpha virt. eigenvalues -- 6.46059 6.47810 6.49726 6.50938 6.53705 Alpha virt. eigenvalues -- 6.54674 6.57334 6.58579 6.61489 6.64687 Alpha virt. eigenvalues -- 6.65219 6.68052 6.69169 6.71061 6.76307 Alpha virt. eigenvalues -- 6.76494 6.78600 6.79942 6.86152 6.87579 Alpha virt. eigenvalues -- 6.90454 6.93030 6.95855 6.98573 7.00712 Alpha virt. eigenvalues -- 7.03253 7.08794 7.10710 7.15027 7.16392 Alpha virt. eigenvalues -- 7.19927 7.20935 7.23639 7.28073 7.32644 Alpha virt. eigenvalues -- 7.36671 7.42808 7.48143 7.58867 7.69131 Alpha virt. eigenvalues -- 7.76805 7.82028 7.93338 8.15521 8.29687 Alpha virt. eigenvalues -- 8.32534 13.31528 14.88206 14.97451 15.52997 Alpha virt. eigenvalues -- 17.04501 17.30927 17.75228 17.97140 18.70711 Beta occ. eigenvalues -- -19.36497 -19.32169 -19.31952 -19.30989 -10.36867 Beta occ. eigenvalues -- -10.35694 -10.29706 -10.29672 -10.28915 -1.26620 Beta occ. eigenvalues -- -1.22940 -1.03167 -0.95746 -0.89062 -0.83965 Beta occ. eigenvalues -- -0.79005 -0.73165 -0.67716 -0.63169 -0.61030 Beta occ. eigenvalues -- -0.58472 -0.57046 -0.55867 -0.53308 -0.53163 Beta occ. eigenvalues -- -0.49674 -0.49247 -0.48321 -0.47685 -0.45972 Beta occ. eigenvalues -- -0.45263 -0.44129 -0.41737 -0.39932 -0.36309 Beta occ. eigenvalues -- -0.35320 Beta virt. eigenvalues -- -0.03762 0.02928 0.03426 0.03718 0.04213 Beta virt. eigenvalues -- 0.05391 0.05746 0.05749 0.06376 0.06837 Beta virt. eigenvalues -- 0.07924 0.08158 0.08880 0.10474 0.11060 Beta virt. eigenvalues -- 0.11188 0.11556 0.11797 0.12326 0.12689 Beta virt. eigenvalues -- 0.13077 0.13608 0.14031 0.14312 0.14954 Beta virt. eigenvalues -- 0.15374 0.15685 0.15968 0.16257 0.17188 Beta virt. eigenvalues -- 0.17265 0.18375 0.18614 0.19071 0.20241 Beta virt. eigenvalues -- 0.20557 0.20711 0.21614 0.21771 0.22086 Beta virt. eigenvalues -- 0.23173 0.23545 0.24221 0.24802 0.25720 Beta virt. eigenvalues -- 0.26269 0.26718 0.27089 0.27307 0.27789 Beta virt. eigenvalues -- 0.28016 0.28231 0.28839 0.29415 0.29665 Beta virt. eigenvalues -- 0.30157 0.30718 0.31341 0.32124 0.32736 Beta virt. eigenvalues -- 0.33350 0.33597 0.34260 0.34781 0.35096 Beta virt. eigenvalues -- 0.35479 0.35952 0.36598 0.36959 0.37321 Beta virt. eigenvalues -- 0.37454 0.38487 0.38736 0.39307 0.39486 Beta virt. eigenvalues -- 0.40108 0.40600 0.41357 0.41490 0.41807 Beta virt. eigenvalues -- 0.41959 0.42436 0.43256 0.44259 0.44464 Beta virt. eigenvalues -- 0.44948 0.45497 0.45801 0.46306 0.47061 Beta virt. eigenvalues -- 0.47625 0.47793 0.48218 0.48596 0.49091 Beta virt. eigenvalues -- 0.49788 0.50092 0.50598 0.51393 0.52326 Beta virt. eigenvalues -- 0.52873 0.53473 0.54066 0.55165 0.55450 Beta virt. eigenvalues -- 0.55717 0.56200 0.57070 0.57533 0.58297 Beta virt. eigenvalues -- 0.58973 0.59282 0.59504 0.60332 0.61572 Beta virt. eigenvalues -- 0.62592 0.63422 0.63629 0.64317 0.64527 Beta virt. eigenvalues -- 0.65509 0.65980 0.67206 0.68241 0.68550 Beta virt. eigenvalues -- 0.68728 0.69440 0.70158 0.71777 0.72304 Beta virt. eigenvalues -- 0.72600 0.74396 0.74596 0.75909 0.76303 Beta virt. eigenvalues -- 0.76822 0.77842 0.78191 0.78758 0.79360 Beta virt. eigenvalues -- 0.79904 0.80710 0.81053 0.81753 0.82400 Beta virt. eigenvalues -- 0.83010 0.83594 0.83829 0.84641 0.84997 Beta virt. eigenvalues -- 0.85180 0.86277 0.86735 0.87930 0.88288 Beta virt. eigenvalues -- 0.88622 0.88925 0.89704 0.90132 0.90281 Beta virt. eigenvalues -- 0.91434 0.91952 0.92640 0.93741 0.94073 Beta virt. eigenvalues -- 0.94540 0.94843 0.95623 0.96283 0.97336 Beta virt. eigenvalues -- 0.97442 0.98002 0.98754 0.99437 0.99977 Beta virt. eigenvalues -- 1.00776 1.01003 1.01804 1.03232 1.03477 Beta virt. eigenvalues -- 1.03913 1.04398 1.05480 1.05777 1.05905 Beta virt. eigenvalues -- 1.06478 1.07953 1.08479 1.08915 1.10390 Beta virt. eigenvalues -- 1.10907 1.11842 1.12188 1.12868 1.13800 Beta virt. eigenvalues -- 1.14372 1.15339 1.16154 1.16583 1.18044 Beta virt. eigenvalues -- 1.18138 1.18612 1.19170 1.19959 1.20523 Beta virt. eigenvalues -- 1.21405 1.22348 1.22764 1.23507 1.24802 Beta virt. eigenvalues -- 1.25419 1.27271 1.27590 1.27782 1.29021 Beta virt. eigenvalues -- 1.30327 1.30660 1.30944 1.31788 1.32684 Beta virt. eigenvalues -- 1.34829 1.35154 1.36685 1.37315 1.38938 Beta virt. eigenvalues -- 1.39489 1.40685 1.41105 1.41437 1.42425 Beta virt. eigenvalues -- 1.43446 1.44189 1.44820 1.45639 1.46800 Beta virt. eigenvalues -- 1.46972 1.47734 1.48438 1.48535 1.49405 Beta virt. eigenvalues -- 1.50009 1.50788 1.51025 1.52872 1.53120 Beta virt. eigenvalues -- 1.53769 1.54290 1.54995 1.55372 1.56201 Beta virt. eigenvalues -- 1.57706 1.58184 1.58499 1.59214 1.59561 Beta virt. eigenvalues -- 1.60157 1.60855 1.61932 1.62046 1.63520 Beta virt. eigenvalues -- 1.64417 1.64739 1.66250 1.66631 1.67308 Beta virt. eigenvalues -- 1.68713 1.69680 1.70007 1.70873 1.71302 Beta virt. eigenvalues -- 1.71803 1.72436 1.73763 1.74515 1.75581 Beta virt. eigenvalues -- 1.76215 1.76484 1.77972 1.78687 1.80183 Beta virt. eigenvalues -- 1.80844 1.81956 1.82384 1.83048 1.83416 Beta virt. eigenvalues -- 1.84828 1.85832 1.86777 1.87833 1.88652 Beta virt. eigenvalues -- 1.89227 1.89444 1.91026 1.92569 1.93922 Beta virt. eigenvalues -- 1.94720 1.95079 1.96710 1.97723 1.98389 Beta virt. eigenvalues -- 1.98903 2.02064 2.03112 2.03979 2.04265 Beta virt. eigenvalues -- 2.06292 2.07082 2.08053 2.08482 2.09089 Beta virt. eigenvalues -- 2.10012 2.10784 2.12786 2.13733 2.14181 Beta virt. eigenvalues -- 2.14881 2.15287 2.15908 2.16706 2.17781 Beta virt. eigenvalues -- 2.18645 2.20131 2.21129 2.21992 2.22710 Beta virt. eigenvalues -- 2.23107 2.23856 2.26148 2.26731 2.28072 Beta virt. eigenvalues -- 2.28901 2.29431 2.31502 2.31921 2.32594 Beta virt. eigenvalues -- 2.33518 2.35554 2.37096 2.37983 2.38330 Beta virt. eigenvalues -- 2.39547 2.41741 2.43044 2.44505 2.45359 Beta virt. eigenvalues -- 2.48060 2.49440 2.50554 2.52381 2.53849 Beta virt. eigenvalues -- 2.56893 2.57502 2.58220 2.59243 2.60361 Beta virt. eigenvalues -- 2.61119 2.64573 2.66220 2.69246 2.71415 Beta virt. eigenvalues -- 2.71957 2.72369 2.75092 2.76523 2.77210 Beta virt. eigenvalues -- 2.81003 2.83582 2.84891 2.86190 2.86473 Beta virt. eigenvalues -- 2.89144 2.90341 2.91521 2.95581 2.96252 Beta virt. eigenvalues -- 2.97675 2.99572 3.01164 3.03334 3.05253 Beta virt. eigenvalues -- 3.07463 3.08424 3.11985 3.15449 3.16470 Beta virt. eigenvalues -- 3.20170 3.21734 3.22481 3.24319 3.25546 Beta virt. eigenvalues -- 3.27434 3.28634 3.30077 3.30590 3.32781 Beta virt. eigenvalues -- 3.34950 3.35895 3.37990 3.39653 3.40839 Beta virt. eigenvalues -- 3.42435 3.44397 3.45773 3.46163 3.48092 Beta virt. eigenvalues -- 3.48376 3.49109 3.50061 3.51440 3.51844 Beta virt. eigenvalues -- 3.53281 3.56291 3.57278 3.58362 3.59264 Beta virt. eigenvalues -- 3.60325 3.61721 3.62115 3.63132 3.65056 Beta virt. eigenvalues -- 3.67422 3.67723 3.69388 3.69940 3.71789 Beta virt. eigenvalues -- 3.72059 3.73430 3.74360 3.75577 3.76934 Beta virt. eigenvalues -- 3.77401 3.79201 3.80414 3.82505 3.82988 Beta virt. eigenvalues -- 3.85040 3.85769 3.88198 3.89705 3.90690 Beta virt. eigenvalues -- 3.92087 3.92664 3.94557 3.95743 3.98237 Beta virt. eigenvalues -- 3.99014 3.99872 4.01955 4.02655 4.03030 Beta virt. eigenvalues -- 4.04728 4.06572 4.08097 4.08793 4.09193 Beta virt. eigenvalues -- 4.09869 4.11716 4.13486 4.15154 4.15972 Beta virt. eigenvalues -- 4.16149 4.19231 4.20833 4.22530 4.23162 Beta virt. eigenvalues -- 4.24559 4.26959 4.27355 4.29358 4.30519 Beta virt. eigenvalues -- 4.31562 4.34123 4.35586 4.39280 4.40650 Beta virt. eigenvalues -- 4.40770 4.42409 4.44048 4.44626 4.47178 Beta virt. eigenvalues -- 4.48211 4.48642 4.49590 4.52055 4.54683 Beta virt. eigenvalues -- 4.56760 4.57436 4.59194 4.60819 4.63041 Beta virt. eigenvalues -- 4.63490 4.64311 4.65958 4.67056 4.68164 Beta virt. eigenvalues -- 4.69912 4.70415 4.72225 4.73316 4.76842 Beta virt. eigenvalues -- 4.77330 4.79086 4.80011 4.83322 4.86042 Beta virt. eigenvalues -- 4.86926 4.87160 4.90136 4.92162 4.92639 Beta virt. eigenvalues -- 4.95431 4.95998 4.97794 5.00422 5.02911 Beta virt. eigenvalues -- 5.03505 5.03853 5.04833 5.06998 5.08625 Beta virt. eigenvalues -- 5.10848 5.11684 5.14631 5.15997 5.17359 Beta virt. eigenvalues -- 5.19142 5.19497 5.20365 5.21372 5.22213 Beta virt. eigenvalues -- 5.24157 5.25891 5.28372 5.30662 5.33111 Beta virt. eigenvalues -- 5.34194 5.36736 5.37518 5.40104 5.40626 Beta virt. eigenvalues -- 5.43663 5.46149 5.46960 5.51782 5.53535 Beta virt. eigenvalues -- 5.56356 5.57576 5.60253 5.63021 5.65540 Beta virt. eigenvalues -- 5.68084 5.71485 5.76672 5.79489 5.81835 Beta virt. eigenvalues -- 5.88223 5.90958 5.91646 5.93009 5.95580 Beta virt. eigenvalues -- 5.97052 5.97601 6.00836 6.01469 6.06333 Beta virt. eigenvalues -- 6.07018 6.14341 6.21593 6.23988 6.25803 Beta virt. eigenvalues -- 6.27602 6.31610 6.32097 6.33096 6.40138 Beta virt. eigenvalues -- 6.44853 6.46515 6.49286 6.50696 6.52730 Beta virt. eigenvalues -- 6.54074 6.55171 6.58357 6.58935 6.62636 Beta virt. eigenvalues -- 6.64810 6.67006 6.68895 6.69694 6.72063 Beta virt. eigenvalues -- 6.76608 6.78745 6.82702 6.83923 6.86805 Beta virt. eigenvalues -- 6.87863 6.91595 6.93269 6.98370 7.00759 Beta virt. eigenvalues -- 7.01221 7.04577 7.08983 7.13284 7.16393 Beta virt. eigenvalues -- 7.18176 7.20169 7.21733 7.24628 7.29734 Beta virt. eigenvalues -- 7.33617 7.37508 7.44766 7.49241 7.59017 Beta virt. eigenvalues -- 7.69167 7.77289 7.82622 7.94523 8.15531 Beta virt. eigenvalues -- 8.30658 8.32548 13.34434 14.88827 14.98198 Beta virt. eigenvalues -- 15.53062 17.04502 17.30927 17.75244 17.97144 Beta virt. eigenvalues -- 18.70717 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.387497 0.342389 -0.032226 -0.019926 0.010896 0.012513 2 C 0.342389 6.124480 0.406466 0.456437 -0.168527 -0.128922 3 H -0.032226 0.406466 0.402543 0.011319 -0.021222 -0.014987 4 H -0.019926 0.456437 0.011319 0.437233 -0.055962 -0.058832 5 C 0.010896 -0.168527 -0.021222 -0.055962 5.931979 0.268031 6 H 0.012513 -0.128922 -0.014987 -0.058832 0.268031 0.629939 7 C 0.011440 -0.008710 -0.046115 0.009100 -0.258228 -0.085861 8 H 0.003010 0.032278 0.004391 -0.002067 -0.011851 0.017197 9 C -0.018766 -0.097722 0.000330 -0.003819 0.083121 -0.004890 10 H -0.002365 -0.005699 -0.001887 0.000786 -0.045500 -0.008894 11 H 0.000526 -0.020324 -0.001053 -0.006314 -0.023088 0.021456 12 C 0.002645 0.025094 0.002405 0.000017 -0.063582 0.015000 13 H 0.002673 0.006044 -0.000254 0.000604 -0.014830 -0.014531 14 H -0.000241 0.000600 -0.000064 0.000245 -0.013734 0.002166 15 H 0.000722 0.000802 0.000525 -0.000414 0.031361 0.003141 16 O -0.007964 0.032420 0.021280 0.028152 -0.100708 -0.099687 17 O -0.000554 -0.007103 -0.003408 -0.003780 -0.100077 0.032703 18 O 0.005677 0.041713 0.010754 -0.002959 0.025962 0.011105 19 O -0.002792 -0.011525 -0.001132 -0.000347 0.008131 -0.000076 20 H -0.000041 0.000281 -0.000285 0.000059 0.011592 0.000411 7 8 9 10 11 12 1 H 0.011440 0.003010 -0.018766 -0.002365 0.000526 0.002645 2 C -0.008710 0.032278 -0.097722 -0.005699 -0.020324 0.025094 3 H -0.046115 0.004391 0.000330 -0.001887 -0.001053 0.002405 4 H 0.009100 -0.002067 -0.003819 0.000786 -0.006314 0.000017 5 C -0.258228 -0.011851 0.083121 -0.045500 -0.023088 -0.063582 6 H -0.085861 0.017197 -0.004890 -0.008894 0.021456 0.015000 7 C 6.283845 0.221306 -0.293888 -0.075158 -0.126792 0.076263 8 H 0.221306 0.678114 -0.172995 -0.070022 -0.008295 0.047307 9 C -0.293888 -0.172995 6.078317 0.512543 0.429908 -0.059972 10 H -0.075158 -0.070022 0.512543 0.582598 -0.054288 -0.046829 11 H -0.126792 -0.008295 0.429908 -0.054288 0.571996 -0.052748 12 C 0.076263 0.047307 -0.059972 -0.046829 -0.052748 5.887413 13 H 0.010653 -0.012027 0.012655 0.021772 -0.016959 0.344194 14 H -0.003517 -0.008773 0.020043 0.006401 0.011079 0.376850 15 H -0.011486 0.017541 -0.051481 -0.055024 -0.011256 0.435358 16 O 0.086587 -0.025473 0.016559 0.004092 0.005649 0.002462 17 O 0.089750 -0.073600 0.004582 0.004181 -0.002376 0.002732 18 O -0.300995 -0.027215 0.056802 0.006233 0.048096 0.002421 19 O -0.174295 0.028578 0.061680 -0.033363 -0.005133 -0.007544 20 H -0.019409 0.026666 -0.013907 0.003438 -0.000287 0.000141 13 14 15 16 17 18 1 H 0.002673 -0.000241 0.000722 -0.007964 -0.000554 0.005677 2 C 0.006044 0.000600 0.000802 0.032420 -0.007103 0.041713 3 H -0.000254 -0.000064 0.000525 0.021280 -0.003408 0.010754 4 H 0.000604 0.000245 -0.000414 0.028152 -0.003780 -0.002959 5 C -0.014830 -0.013734 0.031361 -0.100708 -0.100077 0.025962 6 H -0.014531 0.002166 0.003141 -0.099687 0.032703 0.011105 7 C 0.010653 -0.003517 -0.011486 0.086587 0.089750 -0.300995 8 H -0.012027 -0.008773 0.017541 -0.025473 -0.073600 -0.027215 9 C 0.012655 0.020043 -0.051481 0.016559 0.004582 0.056802 10 H 0.021772 0.006401 -0.055024 0.004092 0.004181 0.006233 11 H -0.016959 0.011079 -0.011256 0.005649 -0.002376 0.048096 12 C 0.344194 0.376850 0.435358 0.002462 0.002732 0.002421 13 H 0.375062 0.005264 -0.035191 0.002499 -0.001951 0.002145 14 H 0.005264 0.363006 -0.021567 0.000003 0.000983 0.003278 15 H -0.035191 -0.021567 0.465583 -0.000982 -0.001417 -0.001007 16 O 0.002499 0.000003 -0.000982 8.599043 -0.249021 -0.026484 17 O -0.001951 0.000983 -0.001417 -0.249021 8.690235 0.000617 18 O 0.002145 0.003278 -0.001007 -0.026484 0.000617 8.846923 19 O -0.000401 -0.002931 -0.000138 0.000976 0.000246 -0.173141 20 H 0.000031 -0.000312 -0.000030 -0.002214 -0.001403 0.021652 19 20 1 H -0.002792 -0.000041 2 C -0.011525 0.000281 3 H -0.001132 -0.000285 4 H -0.000347 0.000059 5 C 0.008131 0.011592 6 H -0.000076 0.000411 7 C -0.174295 -0.019409 8 H 0.028578 0.026666 9 C 0.061680 -0.013907 10 H -0.033363 0.003438 11 H -0.005133 -0.000287 12 C -0.007544 0.000141 13 H -0.000401 0.000031 14 H -0.002931 -0.000312 15 H -0.000138 -0.000030 16 O 0.000976 -0.002214 17 O 0.000246 -0.001403 18 O -0.173141 0.021652 19 O 8.472426 0.178784 20 H 0.178784 0.612113 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H -0.001006 -0.001712 0.004032 -0.001514 0.004998 0.000154 2 C -0.001712 0.014741 0.000623 0.002377 -0.007829 -0.003180 3 H 0.004032 0.000623 -0.003280 -0.003599 0.000842 0.000739 4 H -0.001514 0.002377 -0.003599 0.006887 -0.009722 0.000356 5 C 0.004998 -0.007829 0.000842 -0.009722 -0.032181 0.005655 6 H 0.000154 -0.003180 0.000739 0.000356 0.005655 0.005954 7 C -0.006420 -0.003188 0.002031 0.002521 0.037642 0.003436 8 H 0.001847 0.005858 0.000753 -0.000847 -0.000983 0.000558 9 C -0.002581 -0.007669 -0.001188 0.001222 -0.004884 -0.004451 10 H -0.001718 -0.003212 -0.000124 0.000082 0.002251 0.000997 11 H 0.001601 0.000589 0.000006 0.000168 -0.000947 -0.000639 12 C 0.000330 0.000100 -0.000046 -0.000190 -0.001565 0.000527 13 H -0.000439 -0.000799 0.000054 -0.000128 0.001927 0.000591 14 H -0.000050 0.000001 -0.000035 0.000067 -0.000332 -0.000447 15 H 0.000376 0.000648 0.000014 -0.000037 -0.002058 -0.000461 16 O 0.000058 0.008440 -0.001997 0.004368 -0.016099 -0.005005 17 O 0.000121 -0.002118 0.000054 -0.000314 0.015559 -0.004160 18 O 0.001415 0.001996 -0.000153 -0.000543 -0.005865 -0.000466 19 O -0.000008 0.000284 0.000017 -0.000025 -0.000362 0.000179 20 H 0.000073 0.000347 -0.000018 -0.000009 -0.001372 -0.000140 7 8 9 10 11 12 1 H -0.006420 0.001847 -0.002581 -0.001718 0.001601 0.000330 2 C -0.003188 0.005858 -0.007669 -0.003212 0.000589 0.000100 3 H 0.002031 0.000753 -0.001188 -0.000124 0.000006 -0.000046 4 H 0.002521 -0.000847 0.001222 0.000082 0.000168 -0.000190 5 C 0.037642 -0.000983 -0.004884 0.002251 -0.000947 -0.001565 6 H 0.003436 0.000558 -0.004451 0.000997 -0.000639 0.000527 7 C 0.001700 -0.013650 0.006265 -0.029843 0.013401 -0.000117 8 H -0.013650 0.050908 -0.043701 -0.016360 0.005275 0.000342 9 C 0.006265 -0.043701 0.049451 0.036761 -0.020803 0.000209 10 H -0.029843 -0.016360 0.036761 0.030650 -0.013119 0.000789 11 H 0.013401 0.005275 -0.020803 -0.013119 0.013958 -0.000930 12 C -0.000117 0.000342 0.000209 0.000789 -0.000930 -0.000921 13 H -0.005531 -0.000815 0.004590 -0.000354 -0.000020 0.000764 14 H 0.001546 -0.000479 -0.000368 0.000326 -0.000245 -0.000138 15 H 0.006604 0.000976 -0.005441 -0.001738 0.000845 -0.000347 16 O -0.015596 0.017182 -0.004203 -0.001531 0.000715 0.000014 17 O 0.008768 -0.017218 0.005722 0.000637 -0.000105 -0.000216 18 O 0.004702 0.004857 -0.008768 -0.003416 0.001350 0.000154 19 O -0.001188 0.000100 0.000692 0.000223 -0.000139 -0.000008 20 H 0.001295 0.000696 -0.001048 -0.000211 -0.000043 0.000039 13 14 15 16 17 18 1 H -0.000439 -0.000050 0.000376 0.000058 0.000121 0.001415 2 C -0.000799 0.000001 0.000648 0.008440 -0.002118 0.001996 3 H 0.000054 -0.000035 0.000014 -0.001997 0.000054 -0.000153 4 H -0.000128 0.000067 -0.000037 0.004368 -0.000314 -0.000543 5 C 0.001927 -0.000332 -0.002058 -0.016099 0.015559 -0.005865 6 H 0.000591 -0.000447 -0.000461 -0.005005 -0.004160 -0.000466 7 C -0.005531 0.001546 0.006604 -0.015596 0.008768 0.004702 8 H -0.000815 -0.000479 0.000976 0.017182 -0.017218 0.004857 9 C 0.004590 -0.000368 -0.005441 -0.004203 0.005722 -0.008768 10 H -0.000354 0.000326 -0.001738 -0.001531 0.000637 -0.003416 11 H -0.000020 -0.000245 0.000845 0.000715 -0.000105 0.001350 12 C 0.000764 -0.000138 -0.000347 0.000014 -0.000216 0.000154 13 H -0.002043 0.000143 0.001863 -0.000266 0.000148 0.000215 14 H 0.000143 0.001079 -0.000754 0.000014 0.000257 -0.000151 15 H 0.001863 -0.000754 -0.000601 0.000077 0.000055 0.000003 16 O -0.000266 0.000014 0.000077 0.447947 -0.155956 0.005415 17 O 0.000148 0.000257 0.000055 -0.155956 0.862401 -0.001734 18 O 0.000215 -0.000151 0.000003 0.005415 -0.001734 0.004058 19 O -0.000067 0.000017 0.000049 -0.000648 0.000260 -0.000168 20 H 0.000016 -0.000030 0.000011 0.000786 -0.000158 0.000061 19 20 1 H -0.000008 0.000073 2 C 0.000284 0.000347 3 H 0.000017 -0.000018 4 H -0.000025 -0.000009 5 C -0.000362 -0.001372 6 H 0.000179 -0.000140 7 C -0.001188 0.001295 8 H 0.000100 0.000696 9 C 0.000692 -0.001048 10 H 0.000223 -0.000211 11 H -0.000139 -0.000043 12 C -0.000008 0.000039 13 H -0.000067 0.000016 14 H 0.000017 -0.000030 15 H 0.000049 0.000011 16 O -0.000648 0.000786 17 O 0.000260 -0.000158 18 O -0.000168 0.000061 19 O 0.000658 -0.000054 20 H -0.000054 0.000053 Mulliken charges and spin densities: 1 2 1 H 0.304888 -0.000442 2 C -1.020470 0.006296 3 H 0.262621 -0.001273 4 H 0.210467 0.001121 5 C 0.506234 -0.015324 6 H 0.403019 0.000196 7 C 0.615509 0.014379 8 H 0.335928 -0.004700 9 C -0.559100 -0.000192 10 H 0.256982 0.001090 11 H 0.240202 0.000916 12 C -0.989628 -0.001208 13 H 0.312547 -0.000149 14 H 0.261221 0.000420 15 H 0.234962 0.000081 16 O -0.287187 0.283715 17 O -0.381337 0.712002 18 O -0.551577 0.002963 19 O -0.338003 -0.000186 20 H 0.182720 0.000294 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.242494 0.005703 5 C 0.909253 -0.015129 7 C 0.951438 0.009680 9 C -0.061915 0.001814 12 C -0.180897 -0.000857 16 O -0.287187 0.283715 17 O -0.381337 0.712002 18 O -0.551577 0.002963 19 O -0.155283 0.000108 Electronic spatial extent (au): = 1375.4020 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.2389 Y= -1.1542 Z= 0.9214 Tot= 1.9277 Quadrupole moment (field-independent basis, Debye-Ang): XX= -60.5611 YY= -50.2940 ZZ= -55.0458 XY= 1.3926 XZ= 5.0964 YZ= -4.4442 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.2608 YY= 5.0063 ZZ= 0.2545 XY= 1.3926 XZ= 5.0964 YZ= -4.4442 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.1783 YYY= 31.5469 ZZZ= -0.5176 XYY= 6.0346 XXY= -4.8480 XXZ= 7.6250 XZZ= -1.3697 YZZ= 6.5370 YYZ= -11.4900 XYZ= 1.4400 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -818.6425 YYYY= -486.1253 ZZZZ= -361.1447 XXXY= -7.5252 XXXZ= 8.7462 YYYX= -20.4136 YYYZ= -34.3586 ZZZX= -0.2517 ZZZY= -5.5763 XXYY= -230.8425 XXZZ= -203.2162 YYZZ= -147.3602 XXYZ= -3.5783 YYXZ= 3.4468 ZZXY= -5.0255 N-N= 5.000554712754D+02 E-N=-2.166806001536D+03 KE= 4.946814331715D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) -0.00033 -1.47646 -0.52684 -0.49249 2 C(13) 0.00003 0.03192 0.01139 0.01065 3 H(1) -0.00013 -0.60205 -0.21483 -0.20082 4 H(1) -0.00006 -0.27188 -0.09701 -0.09069 5 C(13) -0.01020 -11.46926 -4.09252 -3.82573 6 H(1) 0.00303 13.55777 4.83775 4.52239 7 C(13) 0.00270 3.03816 1.08409 1.01342 8 H(1) -0.00030 -1.33805 -0.47745 -0.44632 9 C(13) -0.00084 -0.94870 -0.33852 -0.31645 10 H(1) 0.00040 1.77974 0.63506 0.59366 11 H(1) 0.00018 0.79014 0.28194 0.26356 12 C(13) 0.00005 0.06104 0.02178 0.02036 13 H(1) 0.00005 0.23542 0.08401 0.07853 14 H(1) -0.00001 -0.04651 -0.01659 -0.01551 15 H(1) 0.00003 0.12174 0.04344 0.04061 16 O(17) 0.03996 -24.22368 -8.64361 -8.08015 17 O(17) 0.03789 -22.96833 -8.19567 -7.66141 18 O(17) 0.00009 -0.05179 -0.01848 -0.01727 19 O(17) 0.00091 -0.55064 -0.19648 -0.18367 20 H(1) 0.00003 0.15609 0.05570 0.05207 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.000965 -0.001799 0.002764 2 Atom -0.003321 -0.004666 0.007987 3 Atom -0.003163 -0.003572 0.006735 4 Atom -0.004451 -0.003292 0.007743 5 Atom 0.005697 -0.008959 0.003263 6 Atom -0.000309 0.001984 -0.001675 7 Atom 0.015954 -0.012463 -0.003491 8 Atom 0.015887 -0.009768 -0.006120 9 Atom 0.003518 -0.002131 -0.001387 10 Atom 0.002499 -0.001293 -0.001206 11 Atom 0.001601 -0.001319 -0.000282 12 Atom 0.002344 -0.000707 -0.001637 13 Atom 0.001318 0.000294 -0.001612 14 Atom 0.002534 -0.000873 -0.001660 15 Atom 0.001168 -0.000367 -0.000801 16 Atom -0.047876 0.767926 -0.720050 17 Atom -0.068847 1.375699 -1.306852 18 Atom 0.008352 -0.005759 -0.002593 19 Atom 0.000870 0.001146 -0.002016 20 Atom 0.000862 0.001019 -0.001881 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000729 -0.002715 -0.001423 2 Atom 0.000101 -0.005899 -0.000752 3 Atom -0.000700 -0.003074 0.001930 4 Atom -0.000041 -0.000083 -0.003850 5 Atom 0.006316 -0.010207 -0.004372 6 Atom 0.011503 -0.007552 -0.008658 7 Atom -0.009225 0.009501 -0.007237 8 Atom -0.002428 -0.001507 0.000449 9 Atom 0.000606 -0.001205 -0.000145 10 Atom -0.000029 -0.000871 0.000004 11 Atom 0.000730 -0.002049 -0.000483 12 Atom 0.001724 -0.000523 -0.000256 13 Atom 0.002506 -0.000814 -0.000680 14 Atom 0.001943 0.000449 0.000247 15 Atom 0.000997 -0.000340 -0.000157 16 Atom -1.057886 0.271102 -0.461167 17 Atom -2.024647 0.572689 -0.810655 18 Atom -0.002944 -0.009034 0.000695 19 Atom -0.003164 -0.000381 -0.000478 20 Atom -0.002914 -0.000390 0.000318 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0024 -1.278 -0.456 -0.426 0.8724 0.0823 0.4818 1 H(1) Bbb -0.0022 -1.172 -0.418 -0.391 -0.1875 0.9666 0.1745 Bcc 0.0046 2.451 0.874 0.817 -0.4514 -0.2426 0.8587 Baa -0.0059 -0.788 -0.281 -0.263 0.9034 0.1699 0.3937 2 C(13) Bbb -0.0047 -0.626 -0.223 -0.209 -0.1751 0.9843 -0.0231 Bcc 0.0105 1.414 0.505 0.472 -0.3914 -0.0480 0.9190 Baa -0.0041 -2.208 -0.788 -0.736 0.8163 0.5626 0.1309 3 H(1) Bbb -0.0038 -2.047 -0.730 -0.683 -0.5095 0.8081 -0.2957 Bcc 0.0080 4.255 1.518 1.419 -0.2721 0.1747 0.9463 Baa -0.0045 -2.425 -0.865 -0.809 0.5615 0.7886 0.2509 4 H(1) Bbb -0.0044 -2.352 -0.839 -0.785 0.8275 -0.5369 -0.1645 Bcc 0.0090 4.777 1.705 1.594 -0.0050 -0.2999 0.9539 Baa -0.0113 -1.522 -0.543 -0.508 -0.3120 0.9478 0.0656 5 C(13) Bbb -0.0057 -0.760 -0.271 -0.253 0.6141 0.1485 0.7752 Bcc 0.0170 2.282 0.814 0.761 0.7249 0.2822 -0.6284 Baa -0.0107 -5.728 -2.044 -1.911 0.7185 -0.6926 -0.0629 6 H(1) Bbb -0.0081 -4.320 -1.541 -1.441 0.3793 0.3145 0.8702 Bcc 0.0188 10.048 3.585 3.352 0.5829 0.6491 -0.4887 Baa -0.0170 -2.280 -0.814 -0.761 0.1433 0.9107 0.3873 7 C(13) Bbb -0.0064 -0.860 -0.307 -0.287 -0.4712 -0.2814 0.8359 Bcc 0.0234 3.140 1.121 1.048 0.8703 -0.3023 0.3888 Baa -0.0100 -5.346 -1.908 -1.783 0.0884 0.9929 -0.0802 8 H(1) Bbb -0.0062 -3.309 -1.181 -1.104 0.0759 0.0736 0.9944 Bcc 0.0162 8.655 3.088 2.887 0.9932 -0.0940 -0.0689 Baa -0.0022 -0.295 -0.105 -0.098 -0.0989 0.9946 0.0313 9 C(13) Bbb -0.0017 -0.224 -0.080 -0.075 0.2273 -0.0080 0.9738 Bcc 0.0039 0.518 0.185 0.173 0.9688 0.1035 -0.2253 Baa -0.0014 -0.747 -0.267 -0.249 0.2182 0.0189 0.9757 10 H(1) Bbb -0.0013 -0.690 -0.246 -0.230 0.0030 0.9998 -0.0201 Bcc 0.0027 1.437 0.513 0.479 0.9759 -0.0073 -0.2181 Baa -0.0016 -0.852 -0.304 -0.284 0.5180 0.1111 0.8481 11 H(1) Bbb -0.0015 -0.796 -0.284 -0.265 -0.2240 0.9745 0.0092 Bcc 0.0031 1.648 0.588 0.550 0.8255 0.1948 -0.5297 Baa -0.0017 -0.229 -0.082 -0.077 0.0749 0.1241 0.9894 12 C(13) Bbb -0.0015 -0.199 -0.071 -0.066 -0.4188 0.9044 -0.0818 Bcc 0.0032 0.428 0.153 0.143 0.9050 0.4082 -0.1197 Baa -0.0018 -0.976 -0.348 -0.326 0.0603 0.2392 0.9691 13 H(1) Bbb -0.0018 -0.934 -0.333 -0.312 -0.6487 0.7473 -0.1441 Bcc 0.0036 1.910 0.682 0.637 0.7587 0.6199 -0.2002 Baa -0.0018 -0.948 -0.338 -0.316 -0.3088 0.8028 -0.5100 14 H(1) Bbb -0.0017 -0.900 -0.321 -0.300 -0.2894 0.4314 0.8545 Bcc 0.0035 1.849 0.660 0.617 0.9060 0.4115 0.0991 Baa -0.0009 -0.462 -0.165 -0.154 0.4133 -0.6135 0.6729 15 H(1) Bbb -0.0008 -0.453 -0.161 -0.151 -0.2033 0.6582 0.7249 Bcc 0.0017 0.915 0.326 0.305 0.8876 0.4364 -0.1473 Baa -0.8578 62.069 22.148 20.704 0.2134 0.3926 0.8946 16 O(17) Bbb -0.7580 54.847 19.571 18.295 0.8083 0.4433 -0.3874 Bcc 1.6158 -116.916 -41.719 -38.999 -0.5487 0.8058 -0.2228 Baa -1.5340 111.001 39.608 37.026 -0.1489 0.1679 0.9745 17 O(17) Bbb -1.4962 108.262 38.631 36.112 0.8138 0.5806 0.0244 Bcc 3.0302 -219.263 -78.238 -73.138 -0.5617 0.7967 -0.2231 Baa -0.0081 0.583 0.208 0.194 0.4959 0.4033 0.7691 18 O(17) Bbb -0.0058 0.421 0.150 0.140 -0.0810 0.9032 -0.4214 Bcc 0.0139 -1.004 -0.358 -0.335 0.8646 -0.1467 -0.4806 Baa -0.0027 0.195 0.070 0.065 0.5341 0.5223 0.6648 19 O(17) Bbb -0.0015 0.107 0.038 0.036 -0.4877 -0.4520 0.7469 Bcc 0.0042 -0.302 -0.108 -0.101 -0.6906 0.7231 -0.0133 Baa -0.0020 -1.074 -0.383 -0.358 0.6314 0.5495 0.5471 20 H(1) Bbb -0.0019 -1.007 -0.359 -0.336 -0.3429 -0.4350 0.8326 Bcc 0.0039 2.080 0.742 0.694 -0.6955 0.7133 0.0863 --------------------------------------------------------------------------------- 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 0.002426140 0.001582586 -0.002535700 2 6 -0.000734139 -0.000228102 -0.001003049 3 1 -0.000397028 -0.003274634 -0.001585295 4 1 -0.003513052 0.001744544 -0.001348732 5 6 0.003433901 0.002894124 -0.003190273 6 1 -0.000607239 0.002629213 0.001212614 7 6 0.000406303 0.004300713 0.003337195 8 1 -0.000128635 -0.000770949 0.002906988 9 6 0.000929745 -0.000191972 -0.000492963 10 1 0.003099598 -0.002343149 0.000660844 11 1 0.000614780 0.000524537 -0.003684211 12 6 0.000320708 0.000685100 0.000194498 13 1 -0.002372706 0.003144442 -0.000604303 14 1 0.000063383 0.000011790 0.004086761 15 1 0.003764992 0.001970297 -0.000619845 16 8 -0.005184775 -0.007408929 -0.015205361 17 8 -0.002465258 0.004086129 0.020649665 18 8 -0.011133692 0.000779016 -0.010926763 19 8 0.018354858 -0.001765876 0.002970444 20 1 -0.006877885 -0.008368879 0.005177486 ------------------------------------------------------------------- Cartesian Forces: Max 0.020649665 RMS 0.005333276 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021139352 RMS 0.003941362 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 --- 0.00303 0.00305 0.00311 0.00471 0.00569 Eigenvalues --- 0.00653 0.01195 0.03329 0.03728 0.04074 Eigenvalues --- 0.04735 0.04770 0.04786 0.05292 0.05523 Eigenvalues --- 0.05628 0.05772 0.07612 0.08010 0.08553 Eigenvalues --- 0.12376 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16915 0.17301 Eigenvalues --- 0.19381 0.19720 0.21937 0.25000 0.25000 Eigenvalues --- 0.28966 0.28982 0.29024 0.30147 0.33931 Eigenvalues --- 0.33963 0.34010 0.34064 0.34167 0.34189 Eigenvalues --- 0.34285 0.34302 0.34432 0.34473 0.34735 Eigenvalues --- 0.37610 0.39927 0.52341 0.61507 RFO step: Lambda=-3.75722154D-03 EMin= 3.02883606D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03796973 RMS(Int)= 0.00072369 Iteration 2 RMS(Cart)= 0.00069743 RMS(Int)= 0.00001344 Iteration 3 RMS(Cart)= 0.00000075 RMS(Int)= 0.00001343 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06851 -0.00379 0.00000 -0.01093 -0.01093 2.05759 R2 2.06539 -0.00361 0.00000 -0.01037 -0.01037 2.05502 R3 2.06823 -0.00412 0.00000 -0.01188 -0.01188 2.05634 R4 2.87671 -0.00677 0.00000 -0.02217 -0.02217 2.85455 R5 2.06607 -0.00288 0.00000 -0.00829 -0.00829 2.05779 R6 2.89953 -0.00778 0.00000 -0.02646 -0.02646 2.87307 R7 2.79407 -0.00986 0.00000 -0.02807 -0.02807 2.76600 R8 2.07446 -0.00297 0.00000 -0.00865 -0.00865 2.06582 R9 2.90041 -0.00736 0.00000 -0.02508 -0.02508 2.87532 R10 2.71653 -0.00968 0.00000 -0.02403 -0.02403 2.69251 R11 2.07012 -0.00394 0.00000 -0.01139 -0.01139 2.05873 R12 2.07393 -0.00374 0.00000 -0.01089 -0.01089 2.06304 R13 2.90074 -0.00672 0.00000 -0.02289 -0.02289 2.87785 R14 2.07222 -0.00392 0.00000 -0.01139 -0.01139 2.06084 R15 2.07314 -0.00404 0.00000 -0.01174 -0.01174 2.06140 R16 2.07049 -0.00428 0.00000 -0.01239 -0.01239 2.05810 R17 2.49767 -0.02114 0.00000 -0.03416 -0.03416 2.46351 R18 2.74936 -0.01732 0.00000 -0.04560 -0.04560 2.70376 R19 1.84274 -0.01199 0.00000 -0.02275 -0.02275 1.81999 A1 1.88957 0.00062 0.00000 0.00294 0.00293 1.89251 A2 1.88949 0.00059 0.00000 0.00368 0.00368 1.89317 A3 1.92066 -0.00080 0.00000 -0.00525 -0.00526 1.91540 A4 1.90268 0.00058 0.00000 0.00426 0.00426 1.90694 A5 1.93978 -0.00058 0.00000 -0.00358 -0.00358 1.93620 A6 1.92064 -0.00035 0.00000 -0.00172 -0.00172 1.91892 A7 1.94683 0.00031 0.00000 0.00049 0.00045 1.94728 A8 2.03184 -0.00146 0.00000 -0.00968 -0.00969 2.02215 A9 1.83856 0.00083 0.00000 0.00450 0.00449 1.84304 A10 1.89220 0.00035 0.00000 -0.00078 -0.00080 1.89140 A11 1.83663 0.00005 0.00000 0.00750 0.00750 1.84412 A12 1.90709 0.00006 0.00000 -0.00013 -0.00012 1.90697 A13 1.87576 0.00040 0.00000 0.00011 0.00009 1.87585 A14 1.99353 -0.00213 0.00000 -0.01352 -0.01353 1.98000 A15 1.83861 0.00088 0.00000 0.00278 0.00276 1.84138 A16 1.91562 0.00060 0.00000 0.00276 0.00272 1.91834 A17 1.89356 -0.00009 0.00000 0.00737 0.00736 1.90092 A18 1.94245 0.00042 0.00000 0.00136 0.00135 1.94380 A19 1.85773 0.00073 0.00000 0.00410 0.00412 1.86186 A20 1.91244 0.00055 0.00000 -0.00163 -0.00167 1.91077 A21 1.99174 -0.00246 0.00000 -0.01284 -0.01286 1.97888 A22 1.85793 -0.00020 0.00000 0.00523 0.00521 1.86314 A23 1.90803 0.00079 0.00000 0.00581 0.00582 1.91384 A24 1.92991 0.00073 0.00000 0.00076 0.00070 1.93061 A25 1.96514 -0.00083 0.00000 -0.00568 -0.00569 1.95944 A26 1.94205 -0.00066 0.00000 -0.00428 -0.00429 1.93776 A27 1.92514 -0.00011 0.00000 0.00019 0.00019 1.92533 A28 1.87863 0.00063 0.00000 0.00225 0.00223 1.88086 A29 1.87151 0.00054 0.00000 0.00378 0.00378 1.87529 A30 1.87768 0.00054 0.00000 0.00450 0.00450 1.88218 A31 1.95570 -0.00377 0.00000 -0.01487 -0.01487 1.94083 A32 1.87646 -0.00226 0.00000 -0.00891 -0.00891 1.86755 A33 1.74561 -0.00065 0.00000 -0.00396 -0.00396 1.74165 D1 -1.13118 0.00031 0.00000 0.00377 0.00378 -1.12740 D2 1.05266 -0.00014 0.00000 -0.00493 -0.00492 1.04773 D3 -3.11480 -0.00036 0.00000 -0.00775 -0.00775 -3.12256 D4 3.05901 0.00043 0.00000 0.00584 0.00584 3.06485 D5 -1.04034 -0.00002 0.00000 -0.00287 -0.00286 -1.04320 D6 1.07539 -0.00023 0.00000 -0.00569 -0.00570 1.06969 D7 0.94960 0.00032 0.00000 0.00398 0.00398 0.95358 D8 3.13343 -0.00013 0.00000 -0.00472 -0.00472 3.12871 D9 -1.03403 -0.00034 0.00000 -0.00754 -0.00755 -1.04158 D10 2.86211 0.00050 0.00000 0.01316 0.01315 2.87526 D11 -1.29145 0.00017 0.00000 0.00793 0.00793 -1.28352 D12 0.84548 0.00001 0.00000 0.00335 0.00335 0.84883 D13 -1.20981 0.00008 0.00000 0.00555 0.00555 -1.20426 D14 0.91982 -0.00025 0.00000 0.00032 0.00034 0.92015 D15 3.05675 -0.00041 0.00000 -0.00426 -0.00425 3.05250 D16 0.78312 0.00036 0.00000 0.01393 0.01392 0.79704 D17 2.91275 0.00003 0.00000 0.00870 0.00870 2.92146 D18 -1.23350 -0.00013 0.00000 0.00412 0.00412 -1.22938 D19 2.86546 0.00078 0.00000 0.01702 0.01704 2.88250 D20 0.80609 0.00003 0.00000 0.01100 0.01099 0.81708 D21 -1.22254 -0.00044 0.00000 0.00804 0.00804 -1.21451 D22 2.95541 0.00039 0.00000 0.01649 0.01649 2.97190 D23 0.95302 -0.00003 0.00000 0.00902 0.00904 0.96205 D24 -1.22170 0.00039 0.00000 0.01880 0.01879 -1.20291 D25 -1.22016 -0.00012 0.00000 0.00939 0.00939 -1.21077 D26 3.06064 -0.00054 0.00000 0.00192 0.00193 3.06257 D27 0.88592 -0.00011 0.00000 0.01171 0.01169 0.89761 D28 0.87622 0.00043 0.00000 0.02130 0.02130 0.89752 D29 -1.12617 0.00001 0.00000 0.01383 0.01384 -1.11232 D30 2.98230 0.00043 0.00000 0.02362 0.02360 3.00590 D31 2.87196 0.00088 0.00000 0.00650 0.00652 2.87848 D32 0.86762 0.00004 0.00000 0.00163 0.00163 0.86925 D33 -1.24175 -0.00091 0.00000 -0.00746 -0.00747 -1.24923 D34 1.15472 -0.00024 0.00000 -0.00556 -0.00554 1.14918 D35 -0.95613 -0.00001 0.00000 -0.00140 -0.00139 -0.95752 D36 -3.03864 -0.00018 0.00000 -0.00440 -0.00439 -3.04303 D37 -3.05065 -0.00035 0.00000 -0.00458 -0.00458 -3.05523 D38 1.12168 -0.00012 0.00000 -0.00041 -0.00043 1.12125 D39 -0.96083 -0.00029 0.00000 -0.00342 -0.00343 -0.96426 D40 -1.01065 0.00030 0.00000 0.00571 0.00571 -1.00494 D41 -3.12150 0.00054 0.00000 0.00987 0.00986 -3.11164 D42 1.07917 0.00036 0.00000 0.00686 0.00686 1.08603 D43 -1.97553 0.00082 0.00000 0.08729 0.08729 -1.88824 Item Value Threshold Converged? Maximum Force 0.021139 0.000450 NO RMS Force 0.003941 0.000300 NO Maximum Displacement 0.147900 0.001800 NO RMS Displacement 0.037930 0.001200 NO Predicted change in Energy=-1.918456D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.304997 -0.925675 2.371812 2 6 0 1.119164 -0.452442 1.825251 3 1 0 1.192931 0.583645 2.147231 4 1 0 2.044628 -0.970625 2.068388 5 6 0 0.855022 -0.538747 0.340469 6 1 0 0.855672 -1.570769 -0.006963 7 6 0 -0.420837 0.129797 -0.146082 8 1 0 -0.345262 0.230393 -1.232000 9 6 0 -1.683121 -0.638472 0.216591 10 1 0 -2.524187 0.011363 -0.022549 11 1 0 -1.710791 -0.804829 1.295200 12 6 0 -1.824814 -1.956486 -0.533055 13 1 0 -1.050289 -2.673424 -0.258451 14 1 0 -1.767742 -1.801550 -1.611334 15 1 0 -2.787559 -2.415355 -0.312379 16 8 0 2.007471 0.095102 -0.301812 17 8 0 2.052855 -0.187473 -1.573642 18 8 0 -0.417317 1.428732 0.439449 19 8 0 -1.393253 2.206009 -0.260902 20 1 0 -0.811137 2.791326 -0.756992 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088828 0.000000 3 H 1.765478 1.087469 0.000000 4 H 1.766466 1.088170 1.774079 0.000000 5 C 2.139765 1.510562 2.153679 2.141819 0.000000 6 H 2.525461 2.162658 3.065256 2.465942 1.088935 7 C 2.825003 2.568416 2.840689 3.491894 1.520361 8 H 3.840155 3.457975 3.729615 4.248127 2.122479 9 C 2.946197 3.236541 3.673230 4.175595 2.543120 10 H 3.822994 4.111385 4.341937 5.119608 3.442885 11 H 2.288471 2.900651 3.329478 3.837771 2.750583 12 C 3.746587 4.060882 4.768961 4.765712 3.155083 13 H 3.436526 3.739131 4.629022 4.229920 2.923314 14 H 4.574806 4.686623 5.346172 5.363298 3.504726 15 H 4.357514 4.866721 5.557696 5.577216 4.149249 16 O 3.329965 2.369239 2.626778 2.599039 1.463703 17 O 4.377963 3.534751 3.896023 3.725290 2.285174 18 O 3.130335 2.796433 2.494713 3.804147 2.345126 19 O 4.429749 4.210895 3.888383 5.228348 3.598621 20 H 4.985104 4.573409 4.162290 5.503676 3.881996 6 7 8 9 10 6 H 0.000000 7 C 2.130905 0.000000 8 H 2.487397 1.093183 0.000000 9 C 2.713784 1.521555 2.154810 0.000000 10 H 3.731867 2.110300 2.501691 1.089434 0.000000 11 H 2.978090 2.148208 3.053374 1.091713 1.750498 12 C 2.758723 2.544302 2.731306 1.522894 2.149923 13 H 2.216254 2.875219 3.142771 2.183385 3.071825 14 H 3.083759 2.773305 2.509210 2.168230 2.526480 15 H 3.752297 3.479486 3.716248 2.157986 2.458114 16 O 2.046632 2.433544 2.533556 3.798334 4.541026 17 O 2.408577 2.873629 2.458109 4.167235 4.836811 18 O 3.288889 1.424813 2.057899 2.434185 2.580945 19 O 4.402977 2.295525 2.438109 2.898810 2.480382 20 H 4.729553 2.758493 2.645950 3.670386 3.346960 11 12 13 14 15 11 H 0.000000 12 C 2.163754 0.000000 13 H 2.518281 1.090548 0.000000 14 H 3.073213 1.090847 1.762156 0.000000 15 H 2.517446 1.089099 1.757161 1.761836 0.000000 16 O 4.145575 4.353032 4.125107 4.423163 5.412469 17 O 4.772464 4.387316 4.187981 4.147726 5.475751 18 O 2.719224 3.792956 4.208967 4.057596 4.578242 19 O 3.404032 4.193648 4.891472 4.245521 4.827395 20 H 4.237122 4.859980 5.492653 4.768596 5.586900 16 17 18 19 20 16 O 0.000000 17 O 1.303633 0.000000 18 O 2.864897 3.573011 0.000000 19 O 4.002815 4.396329 1.430770 0.000000 20 H 3.927005 4.212198 1.855593 0.963099 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.295171 -0.935687 2.365538 2 6 0 1.110675 -0.453845 1.828578 3 1 0 1.173936 0.581170 2.156192 4 1 0 2.037724 -0.966421 2.077498 5 6 0 0.860435 -0.534833 0.341091 6 1 0 0.871783 -1.565115 -0.011286 7 6 0 -0.415920 0.126721 -0.153645 8 1 0 -0.331402 0.233166 -1.238345 9 6 0 -1.675699 -0.652528 0.194002 10 1 0 -2.519359 -0.007707 -0.049531 11 1 0 -1.711766 -0.824346 1.271506 12 6 0 -1.800989 -1.967869 -0.563221 13 1 0 -1.023687 -2.680450 -0.285145 14 1 0 -1.735441 -1.807259 -1.640187 15 1 0 -2.762260 -2.434844 -0.353391 16 8 0 2.013870 0.110561 -0.287781 17 8 0 2.072680 -0.165462 -1.560499 18 8 0 -0.427189 1.422774 0.438142 19 8 0 -1.402534 2.196296 -0.267172 20 1 0 -0.820340 2.788272 -0.755203 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6433839 1.2416936 1.0269294 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 505.9856852095 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 = 505.9735183837 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.78D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-p06.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 -0.004051 0.003095 -0.003223 Ang= -0.69 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5024 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.861951502 A.U. after 17 cycles NFock= 17 Conv=0.34D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000355790 0.000076850 0.000317826 2 6 -0.000592627 -0.000645432 0.000802363 3 1 0.000035093 -0.000068298 0.000134855 4 1 -0.000048285 0.000019962 0.000303688 5 6 0.003114385 0.001051011 -0.000446082 6 1 0.000485236 0.000121401 0.000171963 7 6 0.001098353 0.001429140 0.003463949 8 1 -0.000182642 -0.000000419 -0.000304623 9 6 -0.000373035 -0.000276051 -0.000391187 10 1 -0.000209459 -0.000286959 0.000153599 11 1 -0.000192047 0.000279335 -0.000081056 12 6 -0.000720793 -0.000409098 0.000030220 13 1 -0.000354843 -0.000125190 -0.000080784 14 1 0.000045862 -0.000138329 -0.000044992 15 1 0.000134444 -0.000306012 -0.000264762 16 8 -0.002471347 -0.003306386 -0.004689647 17 8 0.001495750 0.001783417 0.003144908 18 8 -0.005032381 -0.000051827 -0.004059665 19 8 0.005426232 0.000038560 0.002580854 20 1 -0.002013686 0.000814327 -0.000741428 ------------------------------------------------------------------- Cartesian Forces: Max 0.005426232 RMS 0.001671451 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005363107 RMS 0.001066995 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= -1.86D-03 DEPred=-1.92D-03 R= 9.72D-01 TightC=F SS= 1.41D+00 RLast= 1.46D-01 DXNew= 5.0454D-01 4.3747D-01 Trust test= 9.72D-01 RLast= 1.46D-01 DXMaxT set to 4.37D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00303 0.00306 0.00311 0.00471 0.00576 Eigenvalues --- 0.00653 0.01195 0.03417 0.03788 0.04157 Eigenvalues --- 0.04776 0.04795 0.04887 0.05347 0.05538 Eigenvalues --- 0.05662 0.05812 0.07501 0.07916 0.08426 Eigenvalues --- 0.12275 0.15716 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16149 0.16758 0.17197 Eigenvalues --- 0.19289 0.19747 0.22024 0.24155 0.25049 Eigenvalues --- 0.28954 0.28998 0.29782 0.31188 0.33917 Eigenvalues --- 0.33977 0.34027 0.34095 0.34178 0.34233 Eigenvalues --- 0.34291 0.34378 0.34449 0.34528 0.35950 Eigenvalues --- 0.36966 0.40452 0.52270 0.58683 RFO step: Lambda=-4.73594982D-04 EMin= 3.02763803D-03 Quartic linear search produced a step of -0.02240. Iteration 1 RMS(Cart)= 0.01547957 RMS(Int)= 0.00012769 Iteration 2 RMS(Cart)= 0.00013986 RMS(Int)= 0.00000996 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000996 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05759 -0.00014 0.00024 -0.00203 -0.00178 2.05580 R2 2.05502 -0.00002 0.00023 -0.00161 -0.00138 2.05364 R3 2.05634 0.00002 0.00027 -0.00172 -0.00146 2.05489 R4 2.85455 0.00145 0.00050 0.00140 0.00189 2.85644 R5 2.05779 -0.00017 0.00019 -0.00172 -0.00153 2.05626 R6 2.87307 0.00234 0.00059 0.00390 0.00450 2.87756 R7 2.76600 -0.00075 0.00063 -0.00629 -0.00566 2.76033 R8 2.06582 0.00029 0.00019 -0.00046 -0.00026 2.06556 R9 2.87532 0.00186 0.00056 0.00252 0.00308 2.87841 R10 2.69251 -0.00019 0.00054 -0.00403 -0.00349 2.68901 R11 2.05873 -0.00004 0.00026 -0.00182 -0.00156 2.05717 R12 2.06304 -0.00012 0.00024 -0.00196 -0.00172 2.06132 R13 2.87785 0.00111 0.00051 0.00031 0.00082 2.87868 R14 2.06084 -0.00019 0.00026 -0.00224 -0.00199 2.05885 R15 2.06140 0.00003 0.00026 -0.00167 -0.00141 2.05999 R16 2.05810 -0.00004 0.00028 -0.00197 -0.00169 2.05641 R17 2.46351 -0.00340 0.00077 -0.01049 -0.00972 2.45379 R18 2.70376 -0.00277 0.00102 -0.01397 -0.01295 2.69081 R19 1.81999 -0.00034 0.00051 -0.00402 -0.00351 1.81648 A1 1.89251 -0.00029 -0.00007 -0.00098 -0.00104 1.89146 A2 1.89317 -0.00043 -0.00008 -0.00203 -0.00212 1.89105 A3 1.91540 0.00057 0.00012 0.00285 0.00297 1.91836 A4 1.90694 -0.00022 -0.00010 -0.00106 -0.00115 1.90579 A5 1.93620 0.00005 0.00008 -0.00022 -0.00014 1.93606 A6 1.91892 0.00029 0.00004 0.00135 0.00139 1.92031 A7 1.94728 -0.00026 -0.00001 -0.00465 -0.00465 1.94263 A8 2.02215 -0.00033 0.00022 -0.00145 -0.00125 2.02090 A9 1.84304 0.00052 -0.00010 0.00564 0.00554 1.84859 A10 1.89140 0.00034 0.00002 0.00090 0.00091 1.89231 A11 1.84412 -0.00037 -0.00017 -0.00360 -0.00376 1.84036 A12 1.90697 0.00010 0.00000 0.00318 0.00318 1.91015 A13 1.87585 -0.00030 0.00000 -0.00421 -0.00420 1.87165 A14 1.98000 0.00063 0.00030 0.00427 0.00453 1.98453 A15 1.84138 0.00028 -0.00006 0.00713 0.00703 1.84841 A16 1.91834 -0.00037 -0.00006 -0.00647 -0.00653 1.91181 A17 1.90092 -0.00018 -0.00016 -0.00467 -0.00482 1.89610 A18 1.94380 -0.00006 -0.00003 0.00385 0.00377 1.94756 A19 1.86186 -0.00014 -0.00009 0.00035 0.00026 1.86211 A20 1.91077 -0.00038 0.00004 -0.00002 0.00001 1.91078 A21 1.97888 0.00114 0.00029 0.00430 0.00458 1.98346 A22 1.86314 0.00004 -0.00012 -0.00288 -0.00299 1.86015 A23 1.91384 -0.00055 -0.00013 -0.00349 -0.00362 1.91022 A24 1.93061 -0.00017 -0.00002 0.00125 0.00123 1.93184 A25 1.95944 0.00025 0.00013 0.00059 0.00072 1.96016 A26 1.93776 0.00005 0.00010 -0.00028 -0.00019 1.93758 A27 1.92533 0.00051 0.00000 0.00314 0.00314 1.92847 A28 1.88086 -0.00017 -0.00005 -0.00078 -0.00083 1.88003 A29 1.87529 -0.00042 -0.00008 -0.00210 -0.00219 1.87310 A30 1.88218 -0.00027 -0.00010 -0.00077 -0.00087 1.88131 A31 1.94083 0.00476 0.00033 0.01634 0.01667 1.95750 A32 1.86755 0.00536 0.00020 0.01960 0.01979 1.88735 A33 1.74165 0.00413 0.00009 0.02456 0.02464 1.76629 D1 -1.12740 -0.00006 -0.00008 0.00116 0.00107 -1.12633 D2 1.04773 -0.00009 0.00011 -0.00278 -0.00267 1.04506 D3 -3.12256 0.00021 0.00017 0.00451 0.00469 -3.11787 D4 3.06485 -0.00011 -0.00013 0.00068 0.00054 3.06539 D5 -1.04320 -0.00013 0.00006 -0.00327 -0.00320 -1.04641 D6 1.06969 0.00016 0.00013 0.00402 0.00415 1.07385 D7 0.95358 -0.00006 -0.00009 0.00125 0.00116 0.95474 D8 3.12871 -0.00008 0.00011 -0.00270 -0.00259 3.12612 D9 -1.04158 0.00021 0.00017 0.00460 0.00477 -1.03681 D10 2.87526 0.00036 -0.00029 0.02164 0.02135 2.89660 D11 -1.28352 0.00008 -0.00018 0.01322 0.01303 -1.27048 D12 0.84883 0.00057 -0.00008 0.02548 0.02541 0.87425 D13 -1.20426 0.00003 -0.00012 0.01502 0.01489 -1.18937 D14 0.92015 -0.00025 -0.00001 0.00659 0.00657 0.92672 D15 3.05250 0.00025 0.00010 0.01885 0.01895 3.07145 D16 0.79704 -0.00017 -0.00031 0.01291 0.01260 0.80964 D17 2.92146 -0.00045 -0.00019 0.00449 0.00428 2.92574 D18 -1.22938 0.00004 -0.00009 0.01674 0.01666 -1.21272 D19 2.88250 -0.00008 -0.00038 -0.00236 -0.00275 2.87975 D20 0.81708 0.00015 -0.00025 0.00197 0.00172 0.81881 D21 -1.21451 -0.00010 -0.00018 0.00128 0.00112 -1.21339 D22 2.97190 0.00028 -0.00037 0.01003 0.00966 2.98156 D23 0.96205 0.00050 -0.00020 0.01322 0.01303 0.97508 D24 -1.20291 0.00019 -0.00042 0.00852 0.00810 -1.19481 D25 -1.21077 0.00006 -0.00021 0.00287 0.00266 -1.20811 D26 3.06257 0.00028 -0.00004 0.00607 0.00603 3.06860 D27 0.89761 -0.00003 -0.00026 0.00137 0.00110 0.89871 D28 0.89752 -0.00046 -0.00048 -0.00482 -0.00530 0.89222 D29 -1.11232 -0.00024 -0.00031 -0.00162 -0.00194 -1.11426 D30 3.00590 -0.00056 -0.00053 -0.00633 -0.00686 2.99903 D31 2.87848 -0.00040 -0.00015 -0.00457 -0.00473 2.87375 D32 0.86925 -0.00011 -0.00004 -0.00115 -0.00118 0.86806 D33 -1.24923 0.00052 0.00017 0.00759 0.00777 -1.24145 D34 1.14918 0.00007 0.00012 0.01612 0.01625 1.16543 D35 -0.95752 0.00008 0.00003 0.01691 0.01695 -0.94057 D36 -3.04303 0.00005 0.00010 0.01600 0.01611 -3.02692 D37 -3.05523 0.00025 0.00010 0.01693 0.01703 -3.03820 D38 1.12125 0.00025 0.00001 0.01772 0.01773 1.13898 D39 -0.96426 0.00023 0.00008 0.01681 0.01689 -0.94737 D40 -1.00494 -0.00014 -0.00013 0.01203 0.01190 -0.99304 D41 -3.11164 -0.00013 -0.00022 0.01282 0.01259 -3.09905 D42 1.08603 -0.00016 -0.00015 0.01191 0.01175 1.09779 D43 -1.88824 -0.00002 -0.00196 0.01236 0.01040 -1.87783 Item Value Threshold Converged? Maximum Force 0.005363 0.000450 NO RMS Force 0.001067 0.000300 NO Maximum Displacement 0.055123 0.001800 NO RMS Displacement 0.015459 0.001200 NO Predicted change in Energy=-2.393384D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.308605 -0.948275 2.364643 2 6 0 1.120101 -0.465810 1.824094 3 1 0 1.188488 0.565995 2.158317 4 1 0 2.046402 -0.981830 2.065191 5 6 0 0.860846 -0.535450 0.336560 6 1 0 0.867268 -1.564125 -0.018130 7 6 0 -0.420815 0.131410 -0.144464 8 1 0 -0.349198 0.224828 -1.231152 9 6 0 -1.684635 -0.637403 0.218556 10 1 0 -2.525304 0.009246 -0.026766 11 1 0 -1.717443 -0.794706 1.297459 12 6 0 -1.829126 -1.960315 -0.522767 13 1 0 -1.067189 -2.682729 -0.231957 14 1 0 -1.754122 -1.814726 -1.600497 15 1 0 -2.798039 -2.409827 -0.314604 16 8 0 2.009830 0.102908 -0.300617 17 8 0 2.073029 -0.158303 -1.570991 18 8 0 -0.419460 1.435385 0.425162 19 8 0 -1.388363 2.220381 -0.262256 20 1 0 -0.824447 2.803865 -0.777552 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.087884 0.000000 3 H 1.763456 1.086739 0.000000 4 H 1.763728 1.087400 1.772132 0.000000 5 C 2.142083 1.511563 2.153910 2.143121 0.000000 6 H 2.523685 2.159632 3.062272 2.463666 1.088126 7 C 2.827259 2.570276 2.842802 3.494144 1.522741 8 H 3.839091 3.459820 3.737563 4.249801 2.121308 9 C 2.945393 3.236316 3.669560 4.177240 2.550253 10 H 3.829716 4.115864 4.344744 5.124355 3.448871 11 H 2.295067 2.904681 3.322200 3.845901 2.763714 12 C 3.732460 4.054534 4.761979 4.761794 3.163010 13 H 3.412253 3.731798 4.621222 4.226630 2.941316 14 H 4.552792 4.669964 5.334366 5.345556 3.496683 15 H 4.354967 4.868784 5.555470 5.583118 4.162300 16 O 3.332082 2.372648 2.633517 2.602891 1.460706 17 O 4.384799 3.539666 3.900610 3.728368 2.291370 18 O 3.158085 2.818120 2.518961 3.822709 2.351855 19 O 4.452042 4.226212 3.903374 5.241066 3.607232 20 H 5.023520 4.608753 4.204676 5.536646 3.902881 6 7 8 9 10 6 H 0.000000 7 C 2.133063 0.000000 8 H 2.480235 1.093045 0.000000 9 C 2.725260 1.523187 2.151392 0.000000 10 H 3.739668 2.111315 2.496490 1.088605 0.000000 11 H 3.000585 2.148972 3.050479 1.090804 1.747155 12 C 2.771672 2.549856 2.732553 1.523330 2.147057 13 H 2.244799 2.888743 3.157181 2.183474 3.068376 14 H 3.072194 2.772217 2.503999 2.167919 2.529472 15 H 3.773272 3.483967 3.711912 2.159957 2.451357 16 O 2.040648 2.435823 2.538853 3.803508 4.544360 17 O 2.416934 2.887589 2.475775 4.189517 4.853594 18 O 3.293817 1.422963 2.052745 2.437171 2.583154 19 O 4.412476 2.305172 2.449664 2.913054 2.497440 20 H 4.745309 2.775920 2.661399 3.684356 3.356559 11 12 13 14 15 11 H 0.000000 12 C 2.164334 0.000000 13 H 2.515268 1.089496 0.000000 14 H 3.072448 1.090102 1.760172 0.000000 15 H 2.524886 1.088203 1.754180 1.759951 0.000000 16 O 4.153568 4.363923 4.151209 4.419768 5.424909 17 O 4.795904 4.424120 4.245788 4.170336 5.511368 18 O 2.723778 3.796907 4.220215 4.055593 4.581543 19 O 3.410536 4.211930 4.913711 4.266938 4.840325 20 H 4.248862 4.875623 5.518995 4.782564 5.593922 16 17 18 19 20 16 O 0.000000 17 O 1.298489 0.000000 18 O 2.864211 3.568889 0.000000 19 O 4.004108 4.399108 1.423915 0.000000 20 H 3.944080 4.218928 1.866353 0.961241 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.281082 -1.014629 2.338960 2 6 0 1.099552 -0.519527 1.820815 3 1 0 1.164978 0.503249 2.182270 4 1 0 2.022333 -1.042832 2.059697 5 6 0 0.858205 -0.550546 0.328966 6 1 0 0.867833 -1.569769 -0.051966 7 6 0 -0.416854 0.130201 -0.150146 8 1 0 -0.332022 0.251430 -1.233129 9 6 0 -1.685770 -0.645975 0.177728 10 1 0 -2.522738 0.007909 -0.060985 11 1 0 -1.731769 -0.830921 1.251754 12 6 0 -1.822684 -1.949192 -0.599069 13 1 0 -1.065072 -2.679878 -0.317783 14 1 0 -1.734519 -1.776044 -1.671715 15 1 0 -2.794511 -2.402592 -0.414224 16 8 0 2.015469 0.102423 -0.277692 17 8 0 2.093730 -0.126124 -1.553511 18 8 0 -0.421012 1.419095 0.452813 19 8 0 -1.380720 2.222821 -0.225804 20 1 0 -0.810012 2.818595 -0.719089 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6376769 1.2384803 1.0199896 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 505.4897345548 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 = 505.4775674161 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.84D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-p06.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999931 -0.010988 0.001932 0.003733 Ang= -1.35 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) = -497.862163128 A.U. after 16 cycles NFock= 16 Conv=0.55D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000334952 -0.000247449 0.000146020 2 6 0.000085276 0.000157419 -0.000136813 3 1 0.000064172 0.000537023 0.000260369 4 1 0.000489016 -0.000198604 0.000242215 5 6 0.000562225 0.000457195 -0.000385510 6 1 -0.000427959 -0.000578494 -0.000238760 7 6 -0.000362954 0.000795719 -0.000370272 8 1 -0.000005895 -0.000182871 -0.000847462 9 6 -0.000025096 -0.000182680 -0.000083242 10 1 -0.000407551 0.000452380 -0.000097951 11 1 -0.000106128 -0.000016891 0.000548621 12 6 0.000113961 0.000071156 0.000164547 13 1 0.000360121 -0.000468621 0.000138921 14 1 0.000045460 0.000009619 -0.000575934 15 1 -0.000479549 -0.000196191 0.000062690 16 8 0.000147175 0.000388132 0.000833944 17 8 -0.000216267 -0.000189908 -0.000395031 18 8 -0.000326935 0.000676174 0.000049466 19 8 -0.000452789 -0.001948962 0.001526254 20 1 0.001278667 0.000665852 -0.000842072 ------------------------------------------------------------------- Cartesian Forces: Max 0.001948962 RMS 0.000522695 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001606296 RMS 0.000379846 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -2.12D-04 DEPred=-2.39D-04 R= 8.84D-01 TightC=F SS= 1.41D+00 RLast= 8.49D-02 DXNew= 7.3573D-01 2.5480D-01 Trust test= 8.84D-01 RLast= 8.49D-02 DXMaxT set to 4.37D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00295 0.00306 0.00315 0.00471 0.00561 Eigenvalues --- 0.00653 0.01195 0.03383 0.03782 0.04155 Eigenvalues --- 0.04759 0.04775 0.04992 0.05341 0.05520 Eigenvalues --- 0.05656 0.05790 0.07514 0.07935 0.08479 Eigenvalues --- 0.12333 0.15887 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16029 0.16405 0.17065 0.17334 Eigenvalues --- 0.19387 0.19882 0.21995 0.25007 0.25030 Eigenvalues --- 0.28933 0.29045 0.29320 0.30243 0.33947 Eigenvalues --- 0.33986 0.34029 0.34110 0.34178 0.34245 Eigenvalues --- 0.34291 0.34383 0.34455 0.35043 0.36072 Eigenvalues --- 0.37535 0.40492 0.53745 0.59226 RFO step: Lambda=-5.95393208D-05 EMin= 2.95318805D-03 Quartic linear search produced a step of -0.09631. Iteration 1 RMS(Cart)= 0.01134009 RMS(Int)= 0.00022759 Iteration 2 RMS(Cart)= 0.00023199 RMS(Int)= 0.00000107 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000106 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05580 0.00043 0.00017 0.00076 0.00094 2.05674 R2 2.05364 0.00059 0.00013 0.00127 0.00140 2.05504 R3 2.05489 0.00056 0.00014 0.00118 0.00132 2.05621 R4 2.85644 0.00057 -0.00018 0.00215 0.00197 2.85841 R5 2.05626 0.00062 0.00015 0.00130 0.00145 2.05771 R6 2.87756 0.00027 -0.00043 0.00188 0.00145 2.87901 R7 2.76033 -0.00016 0.00055 -0.00159 -0.00104 2.75929 R8 2.06556 0.00083 0.00003 0.00214 0.00217 2.06773 R9 2.87841 0.00062 -0.00030 0.00265 0.00235 2.88076 R10 2.68901 -0.00026 0.00034 -0.00130 -0.00096 2.68805 R11 2.05717 0.00061 0.00015 0.00127 0.00142 2.05859 R12 2.06132 0.00055 0.00017 0.00110 0.00126 2.06258 R13 2.87868 0.00060 -0.00008 0.00210 0.00202 2.88070 R14 2.05885 0.00060 0.00019 0.00117 0.00136 2.06021 R15 2.05999 0.00057 0.00014 0.00123 0.00137 2.06136 R16 2.05641 0.00052 0.00016 0.00102 0.00118 2.05759 R17 2.45379 0.00041 0.00094 -0.00145 -0.00051 2.45328 R18 2.69081 -0.00160 0.00125 -0.00654 -0.00529 2.68552 R19 1.81648 0.00161 0.00034 0.00203 0.00237 1.81885 A1 1.89146 0.00002 0.00010 -0.00023 -0.00013 1.89134 A2 1.89105 -0.00002 0.00020 -0.00071 -0.00051 1.89054 A3 1.91836 -0.00016 -0.00029 -0.00034 -0.00062 1.91774 A4 1.90579 -0.00013 0.00011 -0.00082 -0.00071 1.90508 A5 1.93606 0.00011 0.00001 0.00067 0.00069 1.93674 A6 1.92031 0.00018 -0.00013 0.00136 0.00123 1.92153 A7 1.94263 0.00014 0.00045 0.00044 0.00088 1.94351 A8 2.02090 0.00015 0.00012 -0.00026 -0.00014 2.02076 A9 1.84859 -0.00023 -0.00053 -0.00006 -0.00060 1.84799 A10 1.89231 -0.00027 -0.00009 -0.00199 -0.00207 1.89024 A11 1.84036 0.00020 0.00036 0.00192 0.00228 1.84264 A12 1.91015 0.00002 -0.00031 0.00026 -0.00005 1.91010 A13 1.87165 -0.00002 0.00040 -0.00069 -0.00029 1.87136 A14 1.98453 0.00045 -0.00044 0.00188 0.00145 1.98598 A15 1.84841 -0.00059 -0.00068 -0.00257 -0.00324 1.84517 A16 1.91181 -0.00022 0.00063 -0.00161 -0.00098 1.91083 A17 1.89610 0.00033 0.00046 0.00273 0.00319 1.89929 A18 1.94756 0.00006 -0.00036 0.00033 -0.00003 1.94753 A19 1.86211 -0.00015 -0.00002 -0.00110 -0.00113 1.86099 A20 1.91078 0.00004 0.00000 0.00045 0.00045 1.91123 A21 1.98346 0.00008 -0.00044 0.00151 0.00107 1.98453 A22 1.86015 -0.00002 0.00029 -0.00135 -0.00106 1.85909 A23 1.91022 0.00011 0.00035 0.00018 0.00053 1.91076 A24 1.93184 -0.00007 -0.00012 0.00008 -0.00004 1.93180 A25 1.96016 0.00011 -0.00007 0.00089 0.00082 1.96098 A26 1.93758 0.00007 0.00002 0.00042 0.00044 1.93802 A27 1.92847 -0.00004 -0.00030 0.00034 0.00004 1.92851 A28 1.88003 -0.00007 0.00008 -0.00036 -0.00028 1.87975 A29 1.87310 -0.00004 0.00021 -0.00078 -0.00057 1.87254 A30 1.88131 -0.00004 0.00008 -0.00062 -0.00053 1.88078 A31 1.95750 -0.00063 -0.00161 0.00143 -0.00018 1.95733 A32 1.88735 -0.00098 -0.00191 0.00085 -0.00105 1.88629 A33 1.76629 -0.00076 -0.00237 0.00116 -0.00121 1.76508 D1 -1.12633 0.00012 -0.00010 0.00513 0.00502 -1.12130 D2 1.04506 -0.00001 0.00026 0.00257 0.00282 1.04788 D3 -3.11787 -0.00006 -0.00045 0.00269 0.00223 -3.11564 D4 3.06539 0.00013 -0.00005 0.00520 0.00515 3.07054 D5 -1.04641 0.00000 0.00031 0.00264 0.00295 -1.04346 D6 1.07385 -0.00004 -0.00040 0.00276 0.00236 1.07620 D7 0.95474 0.00010 -0.00011 0.00488 0.00477 0.95951 D8 3.12612 -0.00003 0.00025 0.00232 0.00257 3.12870 D9 -1.03681 -0.00007 -0.00046 0.00244 0.00198 -1.03483 D10 2.89660 -0.00007 -0.00206 0.00083 -0.00122 2.89538 D11 -1.27048 -0.00008 -0.00126 -0.00050 -0.00175 -1.27224 D12 0.87425 -0.00015 -0.00245 -0.00073 -0.00318 0.87107 D13 -1.18937 0.00001 -0.00143 -0.00044 -0.00187 -1.19125 D14 0.92672 0.00000 -0.00063 -0.00177 -0.00240 0.92432 D15 3.07145 -0.00007 -0.00183 -0.00200 -0.00383 3.06762 D16 0.80964 0.00011 -0.00121 0.00089 -0.00032 0.80932 D17 2.92574 0.00010 -0.00041 -0.00044 -0.00085 2.92489 D18 -1.21272 0.00003 -0.00160 -0.00067 -0.00227 -1.21499 D19 2.87975 0.00006 0.00027 0.00493 0.00520 2.88494 D20 0.81881 -0.00008 -0.00017 0.00356 0.00339 0.82220 D21 -1.21339 0.00012 -0.00011 0.00473 0.00462 -1.20877 D22 2.98156 -0.00019 -0.00093 0.01341 0.01248 2.99404 D23 0.97508 -0.00010 -0.00125 0.01535 0.01410 0.98918 D24 -1.19481 -0.00010 -0.00078 0.01380 0.01302 -1.18179 D25 -1.20811 -0.00007 -0.00026 0.01262 0.01237 -1.19574 D26 3.06860 0.00001 -0.00058 0.01457 0.01399 3.08258 D27 0.89871 0.00002 -0.00011 0.01302 0.01291 0.91162 D28 0.89222 0.00023 0.00051 0.01518 0.01569 0.90790 D29 -1.11426 0.00031 0.00019 0.01712 0.01731 -1.09696 D30 2.99903 0.00032 0.00066 0.01557 0.01623 3.01526 D31 2.87375 -0.00012 0.00046 -0.00013 0.00032 2.87407 D32 0.86806 0.00005 0.00011 0.00068 0.00080 0.86886 D33 -1.24145 0.00007 -0.00075 0.00068 -0.00007 -1.24152 D34 1.16543 0.00008 -0.00157 0.01048 0.00891 1.17434 D35 -0.94057 0.00004 -0.00163 0.01003 0.00840 -0.93217 D36 -3.02692 0.00007 -0.00155 0.01031 0.00876 -3.01816 D37 -3.03820 0.00002 -0.00164 0.01019 0.00855 -3.02966 D38 1.13898 -0.00002 -0.00171 0.00974 0.00804 1.14701 D39 -0.94737 0.00001 -0.00163 0.01002 0.00840 -0.93898 D40 -0.99304 0.00001 -0.00115 0.00869 0.00755 -0.98549 D41 -3.09905 -0.00002 -0.00121 0.00825 0.00704 -3.09201 D42 1.09779 0.00001 -0.00113 0.00853 0.00740 1.10519 D43 -1.87783 0.00034 -0.00100 0.05473 0.05373 -1.82410 Item Value Threshold Converged? Maximum Force 0.001606 0.000450 NO RMS Force 0.000380 0.000300 NO Maximum Displacement 0.050435 0.001800 NO RMS Displacement 0.011359 0.001200 NO Predicted change in Energy=-3.250190D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.311183 -0.955629 2.361697 2 6 0 1.121615 -0.469035 1.822256 3 1 0 1.188286 0.562110 2.161233 4 1 0 2.049626 -0.984243 2.061667 5 6 0 0.860370 -0.533658 0.333785 6 1 0 0.863336 -1.561724 -0.025048 7 6 0 -0.422119 0.136001 -0.143561 8 1 0 -0.350952 0.234133 -1.231018 9 6 0 -1.688089 -0.633493 0.215725 10 1 0 -2.527963 0.011769 -0.039122 11 1 0 -1.728928 -0.783882 1.296014 12 6 0 -1.826821 -1.962201 -0.518500 13 1 0 -1.071361 -2.686092 -0.212184 14 1 0 -1.736743 -1.825003 -1.596906 15 1 0 -2.800585 -2.407322 -0.320504 16 8 0 2.008544 0.106687 -0.301595 17 8 0 2.067170 -0.144878 -1.573858 18 8 0 -0.417219 1.435137 0.435747 19 8 0 -1.383800 2.224667 -0.243906 20 1 0 -0.819119 2.777176 -0.793695 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088380 0.000000 3 H 1.764378 1.087479 0.000000 4 H 1.764376 1.088100 1.772859 0.000000 5 C 2.142918 1.512604 2.155877 2.145444 0.000000 6 H 2.523643 2.161761 3.065304 2.468835 1.088894 7 C 2.829435 2.571696 2.843774 3.496783 1.523509 8 H 3.842077 3.461991 3.739544 4.253114 2.122595 9 C 2.950602 3.240744 3.672602 4.183424 2.553145 10 H 3.841945 4.124963 4.353728 5.134167 3.452152 11 H 2.308079 2.915760 3.327227 3.860549 2.773620 12 C 3.725558 4.049933 4.758570 4.758203 3.160399 13 H 3.395702 3.723363 4.614102 4.219863 2.943237 14 H 4.540964 4.658275 5.327074 5.331849 3.484270 15 H 4.357145 4.871552 5.557664 5.587882 4.164289 16 O 3.332068 2.372519 2.635481 2.603233 1.460155 17 O 4.385135 3.540162 3.901689 3.731204 2.290549 18 O 3.155252 2.813590 2.513389 3.818683 2.349209 19 O 4.447068 4.219261 3.894152 5.234614 3.602552 20 H 5.016763 4.598645 4.203307 5.525492 3.879886 6 7 8 9 10 6 H 0.000000 7 C 2.132770 0.000000 8 H 2.480717 1.094193 0.000000 9 C 2.725683 1.524430 2.152621 0.000000 10 H 3.738581 2.112089 2.491875 1.089358 0.000000 11 H 3.011657 2.150886 3.053042 1.091471 1.747600 12 C 2.764203 2.552688 2.740393 1.524400 2.148944 13 H 2.245501 2.896624 3.175646 2.185548 3.070846 14 H 3.049666 2.772361 2.508850 2.169722 2.535044 15 H 3.771822 3.486674 3.715780 2.161401 2.450612 16 O 2.042443 2.435971 2.539151 3.805336 4.545085 17 O 2.419810 2.884650 2.471538 4.188475 4.847185 18 O 3.291402 1.422455 2.055459 2.437776 2.589733 19 O 4.408432 2.301614 2.450182 2.910830 2.499592 20 H 4.716728 2.748834 2.622499 3.661516 3.337215 11 12 13 14 15 11 H 0.000000 12 C 2.165751 0.000000 13 H 2.515047 1.090214 0.000000 14 H 3.074570 1.090824 1.761154 0.000000 15 H 2.529255 1.088830 1.754896 1.760698 0.000000 16 O 4.161030 4.363183 4.158536 4.408676 5.426630 17 O 4.801547 4.424885 4.261725 4.158498 5.512221 18 O 2.717478 3.799930 4.222825 4.062183 4.584412 19 O 3.397328 4.219186 4.920790 4.284273 4.844426 20 H 4.227975 4.853132 5.499916 4.761012 5.570380 16 17 18 19 20 16 O 0.000000 17 O 1.298220 0.000000 18 O 2.862303 3.564710 0.000000 19 O 3.999645 4.392347 1.421114 0.000000 20 H 3.920376 4.180637 1.863899 0.962496 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.270819 -1.018414 2.337642 2 6 0 1.092805 -0.526083 1.821388 3 1 0 1.161913 0.496678 2.184424 4 1 0 2.013320 -1.053603 2.062918 5 6 0 0.853500 -0.555379 0.328121 6 1 0 0.854340 -1.575149 -0.053659 7 6 0 -0.416737 0.134585 -0.153054 8 1 0 -0.328514 0.256481 -1.236851 9 6 0 -1.693558 -0.633051 0.169977 10 1 0 -2.524765 0.024158 -0.082750 11 1 0 -1.751731 -0.807261 1.245884 12 6 0 -1.830951 -1.943894 -0.595927 13 1 0 -1.085496 -2.680217 -0.294774 14 1 0 -1.723672 -1.783290 -1.669517 15 1 0 -2.810811 -2.385873 -0.422489 16 8 0 2.015747 0.090224 -0.275560 17 8 0 2.091651 -0.133247 -1.552146 18 8 0 -0.411045 1.420356 0.455336 19 8 0 -1.361499 2.232268 -0.220682 20 1 0 -0.784592 2.792608 -0.749450 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6369792 1.2406302 1.0207914 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 505.5949676695 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 = 505.5827818346 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.83D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-p06.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.000077 0.000595 0.002980 Ang= 0.35 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) = -497.862192955 A.U. after 15 cycles NFock= 15 Conv=0.25D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000141849 -0.000096710 -0.000002390 2 6 -0.000008569 0.000114534 -0.000110432 3 1 -0.000001686 0.000067889 0.000003398 4 1 0.000101362 -0.000038302 -0.000023203 5 6 0.000071567 -0.000181727 -0.000102824 6 1 -0.000043327 -0.000135112 -0.000019849 7 6 -0.000018571 -0.000203111 0.000272603 8 1 0.000028213 -0.000057600 -0.000150972 9 6 0.000020552 -0.000128664 -0.000092958 10 1 -0.000048822 0.000118485 -0.000041337 11 1 0.000104291 0.000019538 0.000120546 12 6 0.000118143 0.000130600 0.000069102 13 1 0.000077042 -0.000059149 0.000077475 14 1 0.000021562 -0.000010353 -0.000136400 15 1 -0.000120795 0.000023552 0.000015865 16 8 0.000135265 0.000343383 0.000906398 17 8 -0.000108607 -0.000209755 -0.000733398 18 8 -0.000111605 -0.000101823 0.000039297 19 8 -0.000226378 -0.000051327 0.000236484 20 1 0.000152212 0.000455652 -0.000327405 ------------------------------------------------------------------- Cartesian Forces: Max 0.000906398 RMS 0.000202598 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000754505 RMS 0.000145663 Search for a local minimum. Step number 4 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.98D-05 DEPred=-3.25D-05 R= 9.18D-01 TightC=F SS= 1.41D+00 RLast= 7.53D-02 DXNew= 7.3573D-01 2.2582D-01 Trust test= 9.18D-01 RLast= 7.53D-02 DXMaxT set to 4.37D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00250 0.00305 0.00319 0.00468 0.00646 Eigenvalues --- 0.00697 0.01196 0.03386 0.03786 0.04145 Eigenvalues --- 0.04750 0.04782 0.04905 0.05332 0.05517 Eigenvalues --- 0.05647 0.05788 0.07519 0.07905 0.08469 Eigenvalues --- 0.12325 0.15682 0.15997 0.16000 0.16000 Eigenvalues --- 0.16000 0.16149 0.16352 0.17122 0.17388 Eigenvalues --- 0.19381 0.20023 0.21986 0.24172 0.26017 Eigenvalues --- 0.28962 0.29000 0.29781 0.32298 0.33924 Eigenvalues --- 0.33968 0.34001 0.34070 0.34179 0.34195 Eigenvalues --- 0.34260 0.34333 0.34418 0.34554 0.35630 Eigenvalues --- 0.38586 0.41514 0.51797 0.59961 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-3.65333580D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.92613 0.07387 Iteration 1 RMS(Cart)= 0.00948142 RMS(Int)= 0.00003400 Iteration 2 RMS(Cart)= 0.00004285 RMS(Int)= 0.00000009 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05674 0.00015 -0.00007 0.00059 0.00052 2.05726 R2 2.05504 0.00007 -0.00010 0.00049 0.00038 2.05542 R3 2.05621 0.00010 -0.00010 0.00055 0.00045 2.05667 R4 2.85841 -0.00014 -0.00015 0.00000 -0.00015 2.85826 R5 2.05771 0.00013 -0.00011 0.00069 0.00058 2.05829 R6 2.87901 0.00004 -0.00011 0.00038 0.00027 2.87928 R7 2.75929 0.00000 0.00008 -0.00034 -0.00026 2.75903 R8 2.06773 0.00015 -0.00016 0.00090 0.00074 2.06847 R9 2.88076 -0.00019 -0.00017 -0.00010 -0.00027 2.88049 R10 2.68805 0.00025 0.00007 0.00026 0.00033 2.68838 R11 2.05859 0.00012 -0.00010 0.00063 0.00052 2.05911 R12 2.06258 0.00011 -0.00009 0.00058 0.00049 2.06307 R13 2.88070 -0.00010 -0.00015 0.00012 -0.00003 2.88067 R14 2.06021 0.00011 -0.00010 0.00060 0.00050 2.06071 R15 2.06136 0.00014 -0.00010 0.00066 0.00056 2.06192 R16 2.05759 0.00010 -0.00009 0.00052 0.00044 2.05803 R17 2.45328 0.00075 0.00004 0.00088 0.00092 2.45420 R18 2.68552 0.00032 0.00039 -0.00069 -0.00030 2.68522 R19 1.81885 0.00054 -0.00018 0.00145 0.00127 1.82013 A1 1.89134 0.00006 0.00001 0.00032 0.00033 1.89167 A2 1.89054 0.00007 0.00004 0.00021 0.00025 1.89079 A3 1.91774 -0.00011 0.00005 -0.00085 -0.00080 1.91694 A4 1.90508 0.00003 0.00005 0.00004 0.00010 1.90518 A5 1.93674 0.00000 -0.00005 0.00022 0.00017 1.93691 A6 1.92153 -0.00004 -0.00009 0.00006 -0.00003 1.92150 A7 1.94351 0.00001 -0.00007 0.00027 0.00020 1.94372 A8 2.02076 -0.00005 0.00001 -0.00061 -0.00060 2.02016 A9 1.84799 0.00001 0.00004 -0.00031 -0.00026 1.84773 A10 1.89024 0.00002 0.00015 -0.00036 -0.00021 1.89003 A11 1.84264 0.00004 -0.00017 0.00151 0.00134 1.84398 A12 1.91010 -0.00001 0.00000 -0.00029 -0.00029 1.90982 A13 1.87136 -0.00005 0.00002 -0.00056 -0.00054 1.87082 A14 1.98598 -0.00005 -0.00011 -0.00004 -0.00015 1.98583 A15 1.84517 0.00011 0.00024 -0.00026 -0.00002 1.84515 A16 1.91083 0.00005 0.00007 -0.00004 0.00004 1.91087 A17 1.89929 0.00002 -0.00024 0.00137 0.00114 1.90043 A18 1.94753 -0.00008 0.00000 -0.00041 -0.00041 1.94713 A19 1.86099 -0.00005 0.00008 -0.00066 -0.00058 1.86041 A20 1.91123 -0.00005 -0.00003 -0.00065 -0.00068 1.91055 A21 1.98453 0.00000 -0.00008 0.00006 -0.00002 1.98452 A22 1.85909 0.00002 0.00008 0.00024 0.00031 1.85940 A23 1.91076 0.00006 -0.00004 0.00092 0.00088 1.91164 A24 1.93180 0.00002 0.00000 0.00009 0.00009 1.93189 A25 1.96098 -0.00005 -0.00006 -0.00006 -0.00012 1.96086 A26 1.93802 0.00006 -0.00003 0.00050 0.00046 1.93848 A27 1.92851 -0.00008 0.00000 -0.00054 -0.00054 1.92797 A28 1.87975 0.00001 0.00002 0.00013 0.00015 1.87990 A29 1.87254 0.00006 0.00004 0.00009 0.00013 1.87267 A30 1.88078 0.00001 0.00004 -0.00012 -0.00008 1.88070 A31 1.95733 -0.00038 0.00001 -0.00150 -0.00149 1.95584 A32 1.88629 0.00059 0.00008 0.00180 0.00188 1.88818 A33 1.76508 0.00037 0.00009 0.00175 0.00184 1.76692 D1 -1.12130 0.00003 -0.00037 0.00328 0.00291 -1.11839 D2 1.04788 0.00002 -0.00021 0.00253 0.00232 1.05020 D3 -3.11564 -0.00002 -0.00017 0.00154 0.00138 -3.11426 D4 3.07054 0.00003 -0.00038 0.00329 0.00291 3.07345 D5 -1.04346 0.00002 -0.00022 0.00253 0.00232 -1.04114 D6 1.07620 -0.00002 -0.00017 0.00155 0.00138 1.07758 D7 0.95951 0.00002 -0.00035 0.00306 0.00270 0.96221 D8 3.12870 0.00001 -0.00019 0.00230 0.00211 3.13080 D9 -1.03483 -0.00003 -0.00015 0.00132 0.00117 -1.03366 D10 2.89538 0.00004 0.00009 0.00744 0.00753 2.90291 D11 -1.27224 0.00004 0.00013 0.00697 0.00710 -1.26514 D12 0.87107 -0.00002 0.00023 0.00625 0.00648 0.87755 D13 -1.19125 0.00002 0.00014 0.00703 0.00717 -1.18408 D14 0.92432 0.00002 0.00018 0.00657 0.00674 0.93106 D15 3.06762 -0.00003 0.00028 0.00585 0.00613 3.07375 D16 0.80932 0.00007 0.00002 0.00847 0.00849 0.81781 D17 2.92489 0.00007 0.00006 0.00800 0.00807 2.93295 D18 -1.21499 0.00002 0.00017 0.00728 0.00745 -1.20754 D19 2.88494 0.00005 -0.00038 0.00465 0.00427 2.88921 D20 0.82220 0.00002 -0.00025 0.00378 0.00353 0.82573 D21 -1.20877 -0.00002 -0.00034 0.00354 0.00320 -1.20558 D22 2.99404 0.00003 -0.00092 0.00875 0.00783 3.00187 D23 0.98918 0.00006 -0.00104 0.00915 0.00810 0.99728 D24 -1.18179 0.00007 -0.00096 0.00949 0.00852 -1.17326 D25 -1.19574 -0.00003 -0.00091 0.00798 0.00707 -1.18867 D26 3.08258 0.00000 -0.00103 0.00838 0.00734 3.08993 D27 0.91162 0.00001 -0.00095 0.00872 0.00776 0.91939 D28 0.90790 -0.00002 -0.00116 0.00942 0.00826 0.91616 D29 -1.09696 0.00001 -0.00128 0.00981 0.00853 -1.08843 D30 3.01526 0.00002 -0.00120 0.01015 0.00895 3.02422 D31 2.87407 0.00001 -0.00002 -0.00014 -0.00017 2.87390 D32 0.86886 0.00000 -0.00006 -0.00001 -0.00007 0.86880 D33 -1.24152 -0.00003 0.00001 -0.00062 -0.00061 -1.24213 D34 1.17434 0.00002 -0.00066 0.00762 0.00696 1.18130 D35 -0.93217 0.00000 -0.00062 0.00714 0.00652 -0.92565 D36 -3.01816 0.00001 -0.00065 0.00732 0.00668 -3.01149 D37 -3.02966 0.00000 -0.00063 0.00746 0.00683 -3.02282 D38 1.14701 -0.00002 -0.00059 0.00699 0.00639 1.15341 D39 -0.93898 -0.00002 -0.00062 0.00717 0.00655 -0.93243 D40 -0.98549 0.00007 -0.00056 0.00836 0.00780 -0.97769 D41 -3.09201 0.00005 -0.00052 0.00788 0.00736 -3.08465 D42 1.10519 0.00006 -0.00055 0.00807 0.00752 1.11271 D43 -1.82410 -0.00014 -0.00397 -0.00757 -0.01154 -1.83564 Item Value Threshold Converged? Maximum Force 0.000755 0.000450 NO RMS Force 0.000146 0.000300 YES Maximum Displacement 0.042207 0.001800 NO RMS Displacement 0.009484 0.001200 NO Predicted change in Energy=-5.821676D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.307148 -0.968564 2.353093 2 6 0 1.117769 -0.476175 1.818664 3 1 0 1.180238 0.553555 2.163342 4 1 0 2.047058 -0.989805 2.057600 5 6 0 0.860170 -0.533984 0.329358 6 1 0 0.864473 -1.560582 -0.034560 7 6 0 -0.422214 0.136864 -0.147052 8 1 0 -0.351916 0.233293 -1.235112 9 6 0 -1.688430 -0.630841 0.214581 10 1 0 -2.527927 0.012469 -0.047527 11 1 0 -1.731508 -0.772661 1.296200 12 6 0 -1.823738 -1.965495 -0.509395 13 1 0 -1.072614 -2.688581 -0.189849 14 1 0 -1.724044 -1.838226 -1.588472 15 1 0 -2.800577 -2.406361 -0.315810 16 8 0 2.008595 0.111774 -0.299744 17 8 0 2.066579 -0.130243 -1.574383 18 8 0 -0.415390 1.436380 0.431816 19 8 0 -1.380941 2.228713 -0.245708 20 1 0 -0.816299 2.788992 -0.788812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088654 0.000000 3 H 1.764975 1.087681 0.000000 4 H 1.764952 1.088340 1.773279 0.000000 5 C 2.142475 1.512525 2.156080 2.145530 0.000000 6 H 2.522298 2.162067 3.065951 2.470107 1.089201 7 C 2.829252 2.571265 2.842429 3.496738 1.523651 8 H 3.841099 3.462495 3.741598 4.253587 2.122600 9 C 2.944422 3.236009 3.664658 4.180843 2.553021 10 H 3.842271 4.124626 4.351000 5.134842 3.452514 11 H 2.304673 2.911915 3.314973 3.860627 2.776427 12 C 3.705184 4.036137 4.744788 4.745998 3.155328 13 H 3.365822 3.704948 4.596118 4.203477 2.940667 14 H 4.518627 4.641084 5.313340 5.313650 3.472360 15 H 4.341458 4.861588 5.545646 5.580258 4.162104 16 O 3.331606 2.372110 2.635932 2.602311 1.460017 17 O 4.384456 3.540153 3.901765 3.732362 2.289685 18 O 3.161822 2.816344 2.514675 3.820105 2.349443 19 O 4.452639 4.221564 3.894781 5.235959 3.603578 20 H 5.025229 4.604440 4.206965 5.529935 3.886260 6 7 8 9 10 6 H 0.000000 7 C 2.132965 0.000000 8 H 2.477683 1.094585 0.000000 9 C 2.728333 1.524288 2.152814 0.000000 10 H 3.739389 2.111730 2.488804 1.089634 0.000000 11 H 3.021731 2.150457 3.053320 1.091728 1.748232 12 C 2.759693 2.552544 2.743647 1.524385 2.149778 13 H 2.246954 2.899654 3.185801 2.185654 3.071459 14 H 3.031856 2.770097 2.509739 2.170264 2.538860 15 H 3.771875 3.486128 3.716024 2.161170 2.448888 16 O 2.043553 2.435729 2.541986 3.805785 4.544612 17 O 2.421153 2.881443 2.469085 4.189402 4.843670 18 O 3.292011 1.422630 2.056720 2.437463 2.592316 19 O 4.409674 2.303198 2.453471 2.912639 2.503316 20 H 4.723630 2.756980 2.635608 3.669151 3.344884 11 12 13 14 15 11 H 0.000000 12 C 2.165995 0.000000 13 H 2.512615 1.090481 0.000000 14 H 3.075195 1.091120 1.761707 0.000000 15 H 2.531889 1.089060 1.755383 1.761071 0.000000 16 O 4.161446 4.364147 4.165083 4.404079 5.428572 17 O 4.804001 4.431357 4.279786 4.157672 5.518509 18 O 2.712782 3.800273 4.222998 4.064134 4.584181 19 O 3.392437 4.225753 4.927268 4.296596 4.848113 20 H 4.227323 4.868075 5.516181 4.782740 5.581468 16 17 18 19 20 16 O 0.000000 17 O 1.298707 0.000000 18 O 2.857527 3.555182 0.000000 19 O 3.996662 4.383543 1.420957 0.000000 20 H 3.922589 4.177324 1.865535 0.963169 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.255389 -1.057333 2.319630 2 6 0 1.081438 -0.558852 1.815323 3 1 0 1.150979 0.458354 2.194146 4 1 0 1.999790 -1.092199 2.053348 5 6 0 0.849212 -0.565362 0.320746 6 1 0 0.846805 -1.579706 -0.076062 7 6 0 -0.415995 0.137431 -0.155536 8 1 0 -0.325455 0.267817 -1.238550 9 6 0 -1.698017 -0.624595 0.159406 10 1 0 -2.524540 0.037905 -0.096048 11 1 0 -1.761809 -0.800500 1.234980 12 6 0 -1.837629 -1.933389 -0.609567 13 1 0 -1.101479 -2.676286 -0.300802 14 1 0 -1.717464 -1.772860 -1.682103 15 1 0 -2.823240 -2.367221 -0.447047 16 8 0 2.016595 0.084948 -0.267442 17 8 0 2.093778 -0.116750 -1.548067 18 8 0 -0.402748 1.417476 0.465096 19 8 0 -1.346131 2.243929 -0.202828 20 1 0 -0.764987 2.813808 -0.717807 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6358490 1.2437012 1.0204428 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 505.6422825209 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 = 505.6300869392 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.83D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-p06.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 -0.005182 0.001120 0.002448 Ang= -0.67 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) = -497.862199317 A.U. after 15 cycles NFock= 15 Conv=0.17D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000041666 -0.000016515 -0.000011279 2 6 -0.000022660 -0.000010515 0.000039029 3 1 -0.000016398 -0.000063117 -0.000036389 4 1 -0.000042760 0.000031229 -0.000024069 5 6 0.000004195 0.000010664 0.000089376 6 1 0.000051692 0.000091875 0.000006876 7 6 -0.000054774 -0.000075602 -0.000029906 8 1 -0.000008263 0.000074303 0.000125402 9 6 -0.000017290 0.000003079 -0.000020238 10 1 0.000026331 -0.000047061 0.000008308 11 1 0.000036851 0.000047021 -0.000066776 12 6 -0.000014368 0.000004137 0.000009314 13 1 -0.000051225 0.000061071 0.000028687 14 1 0.000003445 -0.000014979 0.000043591 15 1 0.000036403 0.000025594 -0.000032297 16 8 -0.000054758 -0.000009505 0.000291357 17 8 0.000085285 -0.000051986 -0.000404860 18 8 0.000198596 -0.000090050 0.000094688 19 8 -0.000166337 0.000168843 -0.000229764 20 1 -0.000035632 -0.000138486 0.000118952 ------------------------------------------------------------------- Cartesian Forces: Max 0.000404860 RMS 0.000095722 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000410726 RMS 0.000069658 Search for a local minimum. Step number 5 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -6.36D-06 DEPred=-5.82D-06 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 4.17D-02 DXNew= 7.3573D-01 1.2514D-01 Trust test= 1.09D+00 RLast= 4.17D-02 DXMaxT set to 4.37D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00143 0.00305 0.00319 0.00464 0.00653 Eigenvalues --- 0.00710 0.01197 0.03381 0.03793 0.04183 Eigenvalues --- 0.04771 0.04790 0.05325 0.05348 0.05527 Eigenvalues --- 0.05660 0.05791 0.07514 0.07948 0.08441 Eigenvalues --- 0.12362 0.15906 0.15976 0.16000 0.16000 Eigenvalues --- 0.16069 0.16119 0.16904 0.17173 0.17347 Eigenvalues --- 0.19364 0.20034 0.21946 0.25535 0.28419 Eigenvalues --- 0.28935 0.29132 0.29795 0.32707 0.33951 Eigenvalues --- 0.33987 0.34031 0.34126 0.34178 0.34248 Eigenvalues --- 0.34297 0.34367 0.34487 0.35633 0.37073 Eigenvalues --- 0.39178 0.42112 0.54753 0.59092 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-8.74141060D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.13579 -0.09554 -0.04025 Iteration 1 RMS(Cart)= 0.01021309 RMS(Int)= 0.00004652 Iteration 2 RMS(Cart)= 0.00005669 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 2.05726 -0.00003 0.00011 0.00007 0.00018 2.05744 R2 2.05542 -0.00007 0.00011 -0.00009 0.00002 2.05544 R3 2.05667 -0.00006 0.00011 -0.00002 0.00010 2.05676 R4 2.85826 -0.00004 0.00006 -0.00011 -0.00005 2.85821 R5 2.05829 -0.00009 0.00014 -0.00008 0.00005 2.05835 R6 2.87928 0.00003 0.00009 0.00028 0.00038 2.87966 R7 2.75903 0.00005 -0.00008 -0.00001 -0.00008 2.75895 R8 2.06847 -0.00012 0.00019 -0.00010 0.00008 2.06855 R9 2.88049 -0.00006 0.00006 -0.00021 -0.00015 2.88033 R10 2.68838 -0.00006 0.00001 -0.00013 -0.00013 2.68825 R11 2.05911 -0.00005 0.00013 0.00002 0.00015 2.05926 R12 2.06307 -0.00007 0.00012 -0.00007 0.00004 2.06311 R13 2.88067 -0.00009 0.00008 -0.00026 -0.00019 2.88048 R14 2.06071 -0.00007 0.00012 -0.00004 0.00008 2.06079 R15 2.06192 -0.00004 0.00013 0.00005 0.00018 2.06210 R16 2.05803 -0.00005 0.00011 -0.00001 0.00010 2.05813 R17 2.45420 0.00041 0.00010 0.00091 0.00101 2.45521 R18 2.68522 0.00021 -0.00025 0.00025 -0.00001 2.68521 R19 1.82013 -0.00017 0.00027 0.00006 0.00033 1.82045 A1 1.89167 0.00001 0.00004 0.00026 0.00030 1.89197 A2 1.89079 -0.00001 0.00001 -0.00006 -0.00005 1.89075 A3 1.91694 0.00001 -0.00013 -0.00010 -0.00023 1.91671 A4 1.90518 0.00002 -0.00002 0.00006 0.00004 1.90522 A5 1.93691 -0.00002 0.00005 -0.00003 0.00002 1.93693 A6 1.92150 -0.00002 0.00004 -0.00012 -0.00008 1.92142 A7 1.94372 -0.00002 0.00006 -0.00024 -0.00018 1.94353 A8 2.02016 -0.00001 -0.00009 -0.00001 -0.00010 2.02006 A9 1.84773 0.00004 -0.00006 0.00040 0.00034 1.84807 A10 1.89003 0.00003 -0.00011 0.00006 -0.00005 1.88998 A11 1.84398 -0.00004 0.00027 -0.00041 -0.00014 1.84385 A12 1.90982 0.00000 -0.00004 0.00018 0.00014 1.90995 A13 1.87082 -0.00004 -0.00008 -0.00021 -0.00030 1.87053 A14 1.98583 0.00007 0.00004 0.00071 0.00075 1.98658 A15 1.84515 0.00005 -0.00013 0.00040 0.00027 1.84542 A16 1.91087 0.00002 -0.00003 0.00016 0.00012 1.91099 A17 1.90043 -0.00002 0.00028 -0.00051 -0.00023 1.90020 A18 1.94713 -0.00008 -0.00006 -0.00058 -0.00063 1.94649 A19 1.86041 -0.00001 -0.00012 -0.00019 -0.00031 1.86010 A20 1.91055 -0.00005 -0.00007 -0.00060 -0.00068 1.90987 A21 1.98452 0.00007 0.00004 0.00042 0.00046 1.98498 A22 1.85940 0.00001 0.00000 0.00001 0.00001 1.85941 A23 1.91164 -0.00002 0.00014 0.00027 0.00041 1.91204 A24 1.93189 0.00000 0.00001 0.00006 0.00007 1.93195 A25 1.96086 -0.00006 0.00002 -0.00046 -0.00044 1.96042 A26 1.93848 0.00002 0.00008 0.00035 0.00043 1.93891 A27 1.92797 0.00002 -0.00007 -0.00004 -0.00011 1.92786 A28 1.87990 0.00002 0.00001 0.00021 0.00022 1.88012 A29 1.87267 0.00002 0.00000 0.00002 0.00001 1.87268 A30 1.88070 -0.00001 -0.00003 -0.00009 -0.00012 1.88058 A31 1.95584 0.00017 -0.00021 0.00046 0.00025 1.95609 A32 1.88818 -0.00020 0.00021 -0.00023 -0.00002 1.88816 A33 1.76692 -0.00014 0.00020 -0.00032 -0.00012 1.76680 D1 -1.11839 0.00000 0.00060 0.00345 0.00405 -1.11434 D2 1.05020 0.00001 0.00043 0.00331 0.00374 1.05394 D3 -3.11426 0.00004 0.00028 0.00383 0.00411 -3.11015 D4 3.07345 -0.00001 0.00060 0.00321 0.00381 3.07726 D5 -1.04114 0.00000 0.00043 0.00307 0.00350 -1.03764 D6 1.07758 0.00003 0.00028 0.00359 0.00387 1.08145 D7 0.96221 -0.00001 0.00056 0.00324 0.00380 0.96601 D8 3.13080 0.00001 0.00039 0.00310 0.00349 3.13430 D9 -1.03366 0.00003 0.00024 0.00362 0.00386 -1.02980 D10 2.90291 0.00001 0.00097 0.00557 0.00655 2.90945 D11 -1.26514 0.00005 0.00089 0.00607 0.00696 -1.25817 D12 0.87755 0.00003 0.00075 0.00607 0.00682 0.88437 D13 -1.18408 0.00000 0.00090 0.00529 0.00619 -1.17789 D14 0.93106 0.00004 0.00082 0.00578 0.00660 0.93767 D15 3.07375 0.00002 0.00068 0.00578 0.00646 3.08021 D16 0.81781 -0.00004 0.00114 0.00493 0.00607 0.82388 D17 2.93295 0.00001 0.00106 0.00542 0.00648 2.93944 D18 -1.20754 -0.00002 0.00092 0.00542 0.00634 -1.20120 D19 2.88921 -0.00002 0.00079 -0.00123 -0.00044 2.88877 D20 0.82573 0.00000 0.00062 -0.00094 -0.00033 0.82540 D21 -1.20558 -0.00001 0.00062 -0.00088 -0.00026 -1.20583 D22 3.00187 0.00002 0.00157 0.00890 0.01046 3.01233 D23 0.99728 0.00004 0.00167 0.00928 0.01094 1.00822 D24 -1.17326 0.00003 0.00168 0.00936 0.01104 -1.16222 D25 -1.18867 0.00004 0.00146 0.00921 0.01066 -1.17800 D26 3.08993 0.00005 0.00156 0.00959 0.01115 3.10107 D27 0.91939 0.00004 0.00157 0.00967 0.01124 0.93063 D28 0.91616 -0.00003 0.00175 0.00830 0.01005 0.92621 D29 -1.08843 -0.00001 0.00185 0.00868 0.01053 -1.07790 D30 3.02422 -0.00002 0.00187 0.00876 0.01063 3.03484 D31 2.87390 -0.00002 -0.00001 0.00025 0.00024 2.87415 D32 0.86880 0.00000 0.00002 0.00053 0.00056 0.86935 D33 -1.24213 0.00004 -0.00009 0.00104 0.00096 -1.24118 D34 1.18130 0.00001 0.00130 0.00741 0.00871 1.19002 D35 -0.92565 0.00001 0.00122 0.00721 0.00843 -0.91722 D36 -3.01149 0.00000 0.00126 0.00711 0.00837 -3.00312 D37 -3.02282 0.00002 0.00127 0.00764 0.00891 -3.01391 D38 1.15341 0.00002 0.00119 0.00743 0.00862 1.16203 D39 -0.93243 0.00001 0.00123 0.00733 0.00856 -0.92386 D40 -0.97769 0.00002 0.00136 0.00785 0.00921 -0.96848 D41 -3.08465 0.00002 0.00128 0.00764 0.00892 -3.07572 D42 1.11271 0.00001 0.00132 0.00754 0.00886 1.12157 D43 -1.83564 0.00001 0.00060 0.00142 0.00202 -1.83362 Item Value Threshold Converged? Maximum Force 0.000411 0.000450 YES RMS Force 0.000070 0.000300 YES Maximum Displacement 0.048624 0.001800 NO RMS Displacement 0.010219 0.001200 NO Predicted change in Energy=-2.368534D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.305788 -0.984974 2.344444 2 6 0 1.114989 -0.484695 1.815018 3 1 0 1.172053 0.542855 2.167101 4 1 0 2.046359 -0.995677 2.051750 5 6 0 0.860041 -0.533159 0.324949 6 1 0 0.866006 -1.557481 -0.045389 7 6 0 -0.422569 0.139278 -0.149248 8 1 0 -0.353244 0.236630 -1.237333 9 6 0 -1.689539 -0.626665 0.213142 10 1 0 -2.528348 0.014031 -0.057754 11 1 0 -1.736662 -0.759109 1.295804 12 6 0 -1.820800 -1.967566 -0.499744 13 1 0 -1.075836 -2.689802 -0.164119 14 1 0 -1.708139 -1.851262 -1.578880 15 1 0 -2.801345 -2.403407 -0.313350 16 8 0 2.008739 0.117562 -0.298411 17 8 0 2.069371 -0.116753 -1.574911 18 8 0 -0.414157 1.438341 0.430448 19 8 0 -1.380270 2.231644 -0.245129 20 1 0 -0.816007 2.790729 -0.790161 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088750 0.000000 3 H 1.765254 1.087693 0.000000 4 H 1.765041 1.088391 1.773357 0.000000 5 C 2.142357 1.512500 2.156080 2.145488 0.000000 6 H 2.520498 2.161939 3.065972 2.471204 1.089230 7 C 2.830714 2.571336 2.840979 3.496873 1.523851 8 H 3.841323 3.463072 3.743057 4.253792 2.122583 9 C 2.941456 3.232884 3.657108 4.180142 2.553742 10 H 3.847193 4.126731 4.350012 5.137847 3.453557 11 H 2.307003 2.911494 3.303769 3.865057 2.781453 12 C 3.684734 4.021926 4.729846 4.733879 3.150325 13 H 3.332898 3.684996 4.575768 4.186674 2.939033 14 H 4.494310 4.621266 5.297138 5.292424 3.457962 15 H 4.327828 4.852739 5.533623 5.574553 4.160649 16 O 3.331712 2.372359 2.638119 2.600765 1.459974 17 O 4.384674 3.540882 3.904217 3.731716 2.290270 18 O 3.170829 2.820175 2.516728 3.821937 2.349792 19 O 4.460416 4.224810 3.896821 5.237656 3.603903 20 H 5.033895 4.609132 4.213160 5.532311 3.885979 6 7 8 9 10 6 H 0.000000 7 C 2.133121 0.000000 8 H 2.475104 1.094629 0.000000 9 C 2.732044 1.524207 2.152867 0.000000 10 H 3.740514 2.111484 2.484358 1.089715 0.000000 11 H 3.034811 2.149911 3.053216 1.091751 1.748323 12 C 2.755637 2.552781 2.748861 1.524287 2.150048 13 H 2.250999 2.903562 3.199677 2.185289 3.071127 14 H 3.010668 2.767452 2.512307 2.170558 2.542811 15 H 3.773176 3.485793 3.717088 2.161046 2.446194 16 O 2.043435 2.435976 2.544546 3.806943 4.544645 17 O 2.421409 2.882330 2.471417 4.193631 4.843335 18 O 3.292444 1.422562 2.056530 2.436816 2.595536 19 O 4.409435 2.303124 2.453432 2.911286 2.504196 20 H 4.721311 2.756039 2.633919 3.667186 3.343439 11 12 13 14 15 11 H 0.000000 12 C 2.165973 0.000000 13 H 2.509111 1.090523 0.000000 14 H 3.075292 1.091216 1.761960 0.000000 15 H 2.535083 1.089114 1.755469 1.761116 0.000000 16 O 4.163905 4.365050 4.173000 4.396708 5.430692 17 O 4.810355 4.440149 4.301539 4.156695 5.526680 18 O 2.706778 3.800540 4.222901 4.066113 4.583768 19 O 3.383208 4.229924 4.931518 4.307726 4.848485 20 H 4.219029 4.871891 5.522287 4.792291 5.581036 16 17 18 19 20 16 O 0.000000 17 O 1.299242 0.000000 18 O 2.854141 3.550731 0.000000 19 O 3.994692 4.379875 1.420953 0.000000 20 H 3.920054 4.170693 1.865562 0.963343 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.242941 -1.096739 2.301654 2 6 0 1.070818 -0.589006 1.809513 3 1 0 1.137145 0.422182 2.204702 4 1 0 1.988773 -1.124924 2.043492 5 6 0 0.845862 -0.572211 0.313930 6 1 0 0.842970 -1.580496 -0.098107 7 6 0 -0.415723 0.140653 -0.157606 8 1 0 -0.322449 0.281206 -1.239160 9 6 0 -1.702048 -0.617910 0.147611 10 1 0 -2.524683 0.047425 -0.113307 11 1 0 -1.773582 -0.793675 1.222743 12 6 0 -1.840160 -1.926142 -0.622392 13 1 0 -1.113983 -2.673995 -0.302041 14 1 0 -1.703443 -1.767755 -1.693361 15 1 0 -2.831221 -2.352582 -0.473680 16 8 0 2.017476 0.083910 -0.259087 17 8 0 2.100604 -0.099031 -1.542696 18 8 0 -0.398350 1.414611 0.475176 19 8 0 -1.337455 2.251096 -0.186247 20 1 0 -0.753164 2.822360 -0.696434 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6358821 1.2453746 1.0195252 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 505.6541841724 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 = 505.6419750317 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.83D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-p06.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 -0.004830 0.001424 0.001409 Ang= -0.60 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) = -497.862202551 A.U. after 14 cycles NFock= 14 Conv=0.81D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000082280 0.000018216 -0.000031360 2 6 -0.000008741 -0.000010237 0.000028884 3 1 -0.000014399 -0.000070036 -0.000011833 4 1 -0.000073163 0.000045422 -0.000019191 5 6 -0.000074176 -0.000031278 0.000029978 6 1 0.000023948 0.000104991 0.000005938 7 6 0.000025574 -0.000069712 -0.000094511 8 1 0.000001152 0.000048473 0.000129511 9 6 -0.000018833 0.000043955 0.000007312 10 1 0.000062751 -0.000085760 0.000030579 11 1 0.000017883 0.000041744 -0.000093435 12 6 -0.000046128 -0.000065602 -0.000013786 13 1 -0.000061256 0.000070192 -0.000002793 14 1 -0.000006576 -0.000009218 0.000085863 15 1 0.000081335 0.000018340 -0.000036450 16 8 -0.000042254 -0.000049245 -0.000146996 17 8 0.000001713 0.000010724 0.000115448 18 8 0.000226730 -0.000066080 0.000135450 19 8 -0.000031814 0.000267345 -0.000332539 20 1 -0.000146025 -0.000212233 0.000213931 ------------------------------------------------------------------- Cartesian Forces: Max 0.000332539 RMS 0.000094847 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000329466 RMS 0.000058742 Search for a local minimum. Step number 6 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -3.23D-06 DEPred=-2.37D-06 R= 1.37D+00 TightC=F SS= 1.41D+00 RLast= 4.74D-02 DXNew= 7.3573D-01 1.4226D-01 Trust test= 1.37D+00 RLast= 4.74D-02 DXMaxT set to 4.37D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00075 0.00306 0.00330 0.00460 0.00653 Eigenvalues --- 0.00717 0.01215 0.03371 0.03816 0.04171 Eigenvalues --- 0.04771 0.04797 0.05309 0.05350 0.05523 Eigenvalues --- 0.05658 0.05788 0.07535 0.07957 0.08469 Eigenvalues --- 0.12372 0.15888 0.15953 0.16000 0.16020 Eigenvalues --- 0.16042 0.16218 0.16702 0.17326 0.17462 Eigenvalues --- 0.19471 0.20043 0.21896 0.25281 0.28116 Eigenvalues --- 0.29050 0.29433 0.29865 0.32770 0.33954 Eigenvalues --- 0.33997 0.34032 0.34135 0.34181 0.34248 Eigenvalues --- 0.34311 0.34389 0.34506 0.35923 0.37434 Eigenvalues --- 0.38742 0.41740 0.56753 0.69667 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-5.58704393D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.71272 -0.70008 -0.04436 0.03171 Iteration 1 RMS(Cart)= 0.01281477 RMS(Int)= 0.00007456 Iteration 2 RMS(Cart)= 0.00009169 RMS(Int)= 0.00000011 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05744 -0.00008 0.00011 -0.00017 -0.00007 2.05737 R2 2.05544 -0.00007 -0.00002 -0.00006 -0.00009 2.05536 R3 2.05676 -0.00009 0.00003 -0.00015 -0.00012 2.05665 R4 2.85821 -0.00004 -0.00010 0.00002 -0.00008 2.85813 R5 2.05835 -0.00010 0.00000 -0.00014 -0.00014 2.05820 R6 2.87966 -0.00011 0.00023 -0.00038 -0.00015 2.87951 R7 2.75895 -0.00004 -0.00003 -0.00033 -0.00036 2.75860 R8 2.06855 -0.00012 0.00000 -0.00014 -0.00014 2.06841 R9 2.88033 -0.00004 -0.00019 0.00004 -0.00015 2.88019 R10 2.68825 0.00000 -0.00006 0.00006 0.00000 2.68825 R11 2.05926 -0.00011 0.00007 -0.00022 -0.00015 2.05911 R12 2.06311 -0.00010 0.00000 -0.00018 -0.00019 2.06292 R13 2.88048 -0.00002 -0.00020 0.00015 -0.00005 2.88043 R14 2.06079 -0.00009 0.00002 -0.00014 -0.00012 2.06067 R15 2.06210 -0.00009 0.00009 -0.00013 -0.00003 2.06207 R16 2.05813 -0.00009 0.00004 -0.00016 -0.00013 2.05800 R17 2.45521 -0.00012 0.00075 -0.00035 0.00040 2.45561 R18 2.68521 0.00021 0.00016 0.00025 0.00041 2.68562 R19 1.82045 -0.00033 0.00017 -0.00043 -0.00025 1.82020 A1 1.89197 -0.00001 0.00022 0.00002 0.00025 1.89222 A2 1.89075 -0.00001 -0.00001 -0.00022 -0.00024 1.89051 A3 1.91671 0.00002 -0.00016 -0.00008 -0.00024 1.91647 A4 1.90522 0.00000 0.00005 -0.00008 -0.00003 1.90519 A5 1.93693 0.00001 -0.00001 0.00033 0.00032 1.93725 A6 1.92142 -0.00001 -0.00010 0.00002 -0.00007 1.92134 A7 1.94353 -0.00001 -0.00015 0.00026 0.00010 1.94364 A8 2.02006 0.00002 -0.00007 0.00021 0.00014 2.02020 A9 1.84807 0.00004 0.00026 0.00021 0.00047 1.84854 A10 1.88998 0.00001 0.00002 -0.00011 -0.00009 1.88989 A11 1.84385 -0.00002 -0.00015 -0.00015 -0.00030 1.84354 A12 1.90995 -0.00004 0.00010 -0.00047 -0.00037 1.90958 A13 1.87053 -0.00001 -0.00021 -0.00025 -0.00046 1.87007 A14 1.98658 -0.00001 0.00048 0.00003 0.00051 1.98709 A15 1.84542 0.00001 0.00029 -0.00025 0.00005 1.84546 A16 1.91099 0.00002 0.00012 0.00029 0.00041 1.91140 A17 1.90020 -0.00002 -0.00025 0.00003 -0.00022 1.89997 A18 1.94649 0.00000 -0.00046 0.00012 -0.00034 1.94616 A19 1.86010 0.00001 -0.00019 0.00017 -0.00003 1.86007 A20 1.90987 -0.00003 -0.00050 -0.00051 -0.00101 1.90886 A21 1.98498 0.00004 0.00030 0.00036 0.00066 1.98564 A22 1.85941 0.00000 0.00005 -0.00020 -0.00015 1.85926 A23 1.91204 -0.00002 0.00029 0.00022 0.00051 1.91255 A24 1.93195 0.00000 0.00005 -0.00006 -0.00001 1.93194 A25 1.96042 -0.00004 -0.00034 -0.00027 -0.00061 1.95981 A26 1.93891 0.00000 0.00030 0.00009 0.00039 1.93930 A27 1.92786 0.00004 -0.00008 0.00034 0.00026 1.92811 A28 1.88012 0.00002 0.00017 0.00004 0.00021 1.88033 A29 1.87268 0.00000 0.00003 -0.00009 -0.00006 1.87263 A30 1.88058 -0.00002 -0.00007 -0.00013 -0.00019 1.88038 A31 1.95609 0.00000 0.00016 -0.00044 -0.00028 1.95581 A32 1.88816 -0.00015 0.00004 -0.00025 -0.00021 1.88795 A33 1.76680 -0.00011 -0.00002 -0.00031 -0.00033 1.76647 D1 -1.11434 0.00001 0.00276 0.00325 0.00601 -1.10833 D2 1.05394 0.00003 0.00261 0.00349 0.00609 1.06004 D3 -3.11015 0.00002 0.00287 0.00318 0.00605 -3.10410 D4 3.07726 0.00000 0.00259 0.00306 0.00565 3.08291 D5 -1.03764 0.00002 0.00243 0.00330 0.00573 -1.03190 D6 1.08145 0.00001 0.00270 0.00300 0.00570 1.08715 D7 0.96601 0.00000 0.00259 0.00294 0.00553 0.97154 D8 3.13430 0.00002 0.00243 0.00318 0.00561 3.13991 D9 -1.02980 0.00000 0.00270 0.00287 0.00557 -1.02423 D10 2.90945 -0.00001 0.00480 0.00116 0.00596 2.91541 D11 -1.25817 0.00001 0.00511 0.00137 0.00648 -1.25170 D12 0.88437 0.00002 0.00504 0.00136 0.00640 0.89077 D13 -1.17789 0.00000 0.00456 0.00157 0.00613 -1.17176 D14 0.93767 0.00002 0.00487 0.00178 0.00665 0.94432 D15 3.08021 0.00003 0.00480 0.00177 0.00658 3.08679 D16 0.82388 -0.00004 0.00444 0.00109 0.00553 0.82941 D17 2.93944 -0.00002 0.00475 0.00130 0.00605 2.94549 D18 -1.20120 -0.00001 0.00469 0.00129 0.00597 -1.19523 D19 2.88877 -0.00002 -0.00042 -0.00061 -0.00103 2.88774 D20 0.82540 -0.00001 -0.00030 -0.00093 -0.00123 0.82417 D21 -1.20583 0.00000 -0.00029 -0.00049 -0.00078 -1.20662 D22 3.01233 0.00001 0.00716 0.00747 0.01463 3.02696 D23 1.00822 0.00002 0.00746 0.00786 0.01532 1.02354 D24 -1.16222 0.00002 0.00756 0.00808 0.01564 -1.14658 D25 -1.17800 0.00001 0.00730 0.00738 0.01467 -1.16333 D26 3.10107 0.00002 0.00759 0.00777 0.01536 3.11644 D27 0.93063 0.00002 0.00770 0.00799 0.01569 0.94632 D28 0.92621 0.00000 0.00677 0.00768 0.01445 0.94066 D29 -1.07790 0.00001 0.00706 0.00808 0.01514 -1.06275 D30 3.03484 0.00001 0.00717 0.00829 0.01547 3.05031 D31 2.87415 -0.00001 0.00016 -0.00148 -0.00132 2.87283 D32 0.86935 0.00000 0.00037 -0.00108 -0.00071 0.86864 D33 -1.24118 -0.00001 0.00068 -0.00154 -0.00086 -1.24204 D34 1.19002 -0.00001 0.00602 0.00330 0.00932 1.19934 D35 -0.91722 0.00000 0.00582 0.00337 0.00919 -0.90803 D36 -3.00312 -0.00001 0.00577 0.00325 0.00902 -2.99410 D37 -3.01391 0.00001 0.00616 0.00390 0.01007 -3.00385 D38 1.16203 0.00002 0.00597 0.00397 0.00994 1.17197 D39 -0.92386 0.00001 0.00592 0.00385 0.00977 -0.91410 D40 -0.96848 0.00001 0.00642 0.00375 0.01018 -0.95830 D41 -3.07572 0.00001 0.00623 0.00382 0.01005 -3.06567 D42 1.12157 0.00000 0.00618 0.00370 0.00988 1.13144 D43 -1.83362 -0.00001 -0.00041 -0.00379 -0.00420 -1.83782 Item Value Threshold Converged? Maximum Force 0.000329 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.061399 0.001800 NO RMS Displacement 0.012822 0.001200 NO Predicted change in Energy=-1.794616D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.304769 -1.004327 2.334132 2 6 0 1.111369 -0.494339 1.810104 3 1 0 1.161514 0.530523 2.170826 4 1 0 2.045549 -1.001402 2.043894 5 6 0 0.858671 -0.532413 0.319394 6 1 0 0.865956 -1.553965 -0.058277 7 6 0 -0.423581 0.142409 -0.152111 8 1 0 -0.354816 0.241639 -1.239990 9 6 0 -1.691463 -0.621856 0.210308 10 1 0 -2.529541 0.014439 -0.072640 11 1 0 -1.744631 -0.741774 1.294051 12 6 0 -1.816112 -1.971194 -0.487630 13 1 0 -1.078102 -2.690716 -0.131628 14 1 0 -1.687375 -1.869130 -1.566389 15 1 0 -2.800338 -2.402308 -0.310252 16 8 0 2.007397 0.123347 -0.298169 17 8 0 2.069968 -0.103391 -1.576157 18 8 0 -0.412848 1.440528 0.429660 19 8 0 -1.377758 2.236528 -0.244916 20 1 0 -0.812199 2.797922 -0.785981 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088713 0.000000 3 H 1.765345 1.087647 0.000000 4 H 1.764812 1.088330 1.773252 0.000000 5 C 2.142120 1.512456 2.156234 2.145351 0.000000 6 H 2.518065 2.161916 3.066161 2.473033 1.089154 7 C 2.833179 2.571343 2.838872 3.496762 1.523770 8 H 3.842113 3.463298 3.743845 4.253328 2.122119 9 C 2.939703 3.229779 3.648435 4.179874 2.554033 10 H 3.855353 4.130352 4.350099 5.142285 3.454377 11 H 2.313168 2.912777 3.291375 3.872356 2.787646 12 C 3.659960 4.003851 4.710862 4.718213 3.142586 13 H 3.291840 3.658985 4.549016 4.164598 2.934754 14 H 4.464369 4.596055 5.276483 5.265151 3.438799 15 H 4.311475 4.841251 5.518470 5.566612 4.157080 16 O 3.331605 2.372597 2.641447 2.598417 1.459786 17 O 4.383830 3.540977 3.907303 3.729851 2.290068 18 O 3.181085 2.823574 2.517614 3.822628 2.349769 19 O 4.470517 4.228060 3.897969 5.238499 3.603761 20 H 5.043791 4.612891 4.216557 5.532611 3.886489 6 7 8 9 10 6 H 0.000000 7 C 2.132932 0.000000 8 H 2.472028 1.094558 0.000000 9 C 2.735207 1.524130 2.153048 0.000000 10 H 3.740254 2.111340 2.478660 1.089636 0.000000 11 H 3.050182 2.149031 3.052876 1.091652 1.748081 12 C 2.748074 2.553240 2.756459 1.524260 2.150335 13 H 2.253207 2.907819 3.217191 2.184791 3.070508 14 H 2.982152 2.764714 2.517458 2.170798 2.547227 15 H 3.771590 3.485623 3.719604 2.161157 2.443453 16 O 2.042991 2.435437 2.545794 3.807288 4.543845 17 O 2.420283 2.882033 2.472171 4.196263 4.840447 18 O 3.292478 1.422563 2.056316 2.436473 2.601235 19 O 4.408733 2.303128 2.452787 2.911357 2.508777 20 H 4.720666 2.757638 2.636268 3.668866 3.347521 11 12 13 14 15 11 H 0.000000 12 C 2.165865 0.000000 13 H 2.505034 1.090462 0.000000 14 H 3.075114 1.091198 1.762032 0.000000 15 H 2.538835 1.089047 1.755330 1.760922 0.000000 16 O 4.166691 4.363739 4.179353 4.385166 5.430782 17 O 4.816305 4.446931 4.323339 4.151572 5.532397 18 O 2.698751 3.801371 4.221941 4.069701 4.584209 19 O 3.372432 4.237451 4.937647 4.324185 4.852505 20 H 4.210156 4.882758 5.533898 4.812104 5.587613 16 17 18 19 20 16 O 0.000000 17 O 1.299453 0.000000 18 O 2.849962 3.545612 0.000000 19 O 3.990945 4.374270 1.421169 0.000000 20 H 3.916815 4.165199 1.865418 0.963209 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.228823 -1.139241 2.281638 2 6 0 1.057935 -0.620831 1.802974 3 1 0 1.119453 0.383547 2.215790 4 1 0 1.975911 -1.158350 2.032881 5 6 0 0.841142 -0.579417 0.306710 6 1 0 0.837505 -1.580850 -0.121514 7 6 0 -0.415596 0.144732 -0.160296 8 1 0 -0.318245 0.296481 -1.239903 9 6 0 -1.706822 -0.609885 0.133403 10 1 0 -2.524986 0.057111 -0.136838 11 1 0 -1.788890 -0.782414 1.208207 12 6 0 -1.840952 -1.919935 -0.634157 13 1 0 -1.126240 -2.671573 -0.297504 14 1 0 -1.683827 -1.767065 -1.703107 15 1 0 -2.837551 -2.338626 -0.501821 16 8 0 2.017381 0.082038 -0.249988 17 8 0 2.106762 -0.082120 -1.535928 18 8 0 -0.393490 1.411800 0.486028 19 8 0 -1.325672 2.260402 -0.170197 20 1 0 -0.736049 2.836041 -0.668952 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6348968 1.2486453 1.0188138 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 505.7215351033 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 = 505.7093101789 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.83D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-p06.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 -0.004887 0.001685 0.001660 Ang= -0.62 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) = -497.862204365 A.U. after 10 cycles NFock= 10 Conv=0.96D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000031244 0.000013709 -0.000012571 2 6 -0.000016476 -0.000012454 -0.000007201 3 1 -0.000009783 -0.000038604 -0.000000391 4 1 -0.000035164 0.000019135 -0.000009887 5 6 -0.000071182 -0.000041101 0.000058582 6 1 0.000013793 0.000052357 0.000022547 7 6 0.000064067 -0.000030414 -0.000099705 8 1 -0.000015216 0.000028762 0.000085273 9 6 -0.000005353 0.000066501 0.000032975 10 1 0.000016698 -0.000050711 0.000017869 11 1 0.000012104 0.000016354 -0.000032423 12 6 -0.000032313 -0.000046899 -0.000027639 13 1 -0.000027282 0.000033481 -0.000014262 14 1 -0.000005925 0.000002387 0.000045591 15 1 0.000048965 0.000013521 -0.000008400 16 8 0.000013923 -0.000048546 -0.000353317 17 8 0.000012737 0.000056017 0.000294282 18 8 0.000125096 -0.000042351 0.000082113 19 8 -0.000039553 0.000159300 -0.000209737 20 1 -0.000080382 -0.000150444 0.000136303 ------------------------------------------------------------------- Cartesian Forces: Max 0.000353317 RMS 0.000083975 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000298626 RMS 0.000049186 Search for a local minimum. Step number 7 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -1.81D-06 DEPred=-1.79D-06 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 5.99D-02 DXNew= 7.3573D-01 1.7984D-01 Trust test= 1.01D+00 RLast= 5.99D-02 DXMaxT set to 4.37D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00077 0.00306 0.00346 0.00456 0.00639 Eigenvalues --- 0.00714 0.01212 0.03358 0.03805 0.04195 Eigenvalues --- 0.04769 0.04814 0.05282 0.05338 0.05518 Eigenvalues --- 0.05657 0.05788 0.07554 0.07995 0.08475 Eigenvalues --- 0.12389 0.15861 0.15953 0.16000 0.16007 Eigenvalues --- 0.16062 0.16273 0.16677 0.17341 0.17417 Eigenvalues --- 0.19456 0.20212 0.21959 0.24973 0.28154 Eigenvalues --- 0.29015 0.29588 0.29883 0.33380 0.33964 Eigenvalues --- 0.33995 0.34037 0.34135 0.34189 0.34243 Eigenvalues --- 0.34329 0.34384 0.34610 0.35103 0.36463 Eigenvalues --- 0.38578 0.41749 0.54345 0.67019 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-3.44968027D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.05495 -0.01427 -0.19822 0.11330 0.04424 Iteration 1 RMS(Cart)= 0.00163323 RMS(Int)= 0.00000101 Iteration 2 RMS(Cart)= 0.00000130 RMS(Int)= 0.00000007 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05737 -0.00004 -0.00012 0.00003 -0.00009 2.05728 R2 2.05536 -0.00004 -0.00013 0.00003 -0.00010 2.05526 R3 2.05665 -0.00004 -0.00013 0.00002 -0.00011 2.05653 R4 2.85813 -0.00003 -0.00007 -0.00005 -0.00012 2.85801 R5 2.05820 -0.00006 -0.00016 0.00001 -0.00016 2.05805 R6 2.87951 -0.00005 -0.00010 -0.00011 -0.00021 2.87930 R7 2.75860 0.00005 0.00006 0.00009 0.00016 2.75875 R8 2.06841 -0.00008 -0.00022 -0.00002 -0.00024 2.06818 R9 2.88019 -0.00002 -0.00008 0.00000 -0.00008 2.88011 R10 2.68825 -0.00003 -0.00001 0.00002 0.00000 2.68826 R11 2.05911 -0.00005 -0.00015 0.00001 -0.00014 2.05898 R12 2.06292 -0.00003 -0.00014 0.00005 -0.00009 2.06283 R13 2.88043 0.00000 -0.00010 0.00012 0.00002 2.88046 R14 2.06067 -0.00005 -0.00014 0.00002 -0.00012 2.06055 R15 2.06207 -0.00005 -0.00014 0.00002 -0.00012 2.06194 R16 2.05800 -0.00005 -0.00012 -0.00002 -0.00014 2.05786 R17 2.45561 -0.00030 -0.00006 -0.00037 -0.00043 2.45518 R18 2.68562 0.00012 0.00030 0.00017 0.00048 2.68610 R19 1.82020 -0.00021 -0.00031 -0.00008 -0.00038 1.81982 A1 1.89222 -0.00001 -0.00002 -0.00003 -0.00005 1.89217 A2 1.89051 0.00000 -0.00003 -0.00003 -0.00006 1.89045 A3 1.91647 0.00000 0.00013 -0.00015 -0.00002 1.91645 A4 1.90519 0.00000 0.00002 0.00000 0.00001 1.90520 A5 1.93725 0.00002 -0.00004 0.00019 0.00016 1.93741 A6 1.92134 0.00000 -0.00006 0.00001 -0.00005 1.92130 A7 1.94364 -0.00001 -0.00007 -0.00007 -0.00015 1.94349 A8 2.02020 -0.00002 0.00010 -0.00016 -0.00005 2.02015 A9 1.84854 0.00003 0.00011 0.00012 0.00023 1.84876 A10 1.88989 0.00002 0.00012 0.00000 0.00012 1.89000 A11 1.84354 -0.00001 -0.00033 0.00023 -0.00010 1.84344 A12 1.90958 -0.00001 0.00003 -0.00008 -0.00005 1.90953 A13 1.87007 0.00002 0.00006 0.00024 0.00030 1.87037 A14 1.98709 -0.00003 0.00002 -0.00018 -0.00016 1.98693 A15 1.84546 0.00004 0.00016 -0.00004 0.00012 1.84559 A16 1.91140 0.00002 0.00007 0.00023 0.00029 1.91169 A17 1.89997 -0.00002 -0.00034 0.00006 -0.00028 1.89969 A18 1.94616 -0.00002 0.00002 -0.00030 -0.00027 1.94588 A19 1.86007 0.00003 0.00013 0.00018 0.00031 1.86038 A20 1.90886 -0.00002 0.00000 -0.00028 -0.00027 1.90859 A21 1.98564 0.00000 0.00001 0.00004 0.00005 1.98569 A22 1.85926 0.00000 -0.00001 -0.00003 -0.00004 1.85922 A23 1.91255 -0.00002 -0.00012 0.00001 -0.00011 1.91244 A24 1.93194 0.00002 -0.00001 0.00009 0.00007 1.93201 A25 1.95981 -0.00001 -0.00007 0.00000 -0.00007 1.95974 A26 1.93930 -0.00001 -0.00005 0.00001 -0.00005 1.93925 A27 1.92811 0.00001 0.00009 0.00000 0.00009 1.92820 A28 1.88033 0.00001 0.00001 0.00001 0.00002 1.88035 A29 1.87263 0.00000 0.00000 0.00001 0.00001 1.87264 A30 1.88038 0.00000 0.00002 -0.00001 0.00001 1.88039 A31 1.95581 0.00006 0.00024 -0.00012 0.00012 1.95592 A32 1.88795 -0.00015 -0.00026 -0.00027 -0.00053 1.88742 A33 1.76647 -0.00010 -0.00026 -0.00033 -0.00059 1.76588 D1 -1.10833 0.00000 -0.00019 0.00119 0.00101 -1.10733 D2 1.06004 0.00001 0.00000 0.00100 0.00100 1.06104 D3 -3.10410 0.00001 0.00018 0.00089 0.00107 -3.10302 D4 3.08291 0.00000 -0.00022 0.00121 0.00098 3.08390 D5 -1.03190 0.00001 -0.00004 0.00101 0.00098 -1.03093 D6 1.08715 0.00001 0.00015 0.00090 0.00105 1.08820 D7 0.97154 0.00000 -0.00018 0.00107 0.00089 0.97243 D8 3.13991 0.00000 0.00000 0.00088 0.00089 3.14079 D9 -1.02423 0.00000 0.00019 0.00077 0.00096 -1.02327 D10 2.91541 0.00001 -0.00054 0.00236 0.00182 2.91723 D11 -1.25170 0.00003 -0.00040 0.00270 0.00230 -1.24940 D12 0.89077 0.00001 -0.00025 0.00220 0.00194 0.89272 D13 -1.17176 0.00000 -0.00046 0.00214 0.00168 -1.17008 D14 0.94432 0.00002 -0.00032 0.00248 0.00216 0.94648 D15 3.08679 -0.00001 -0.00017 0.00198 0.00180 3.08859 D16 0.82941 -0.00001 -0.00077 0.00237 0.00160 0.83101 D17 2.94549 0.00001 -0.00064 0.00271 0.00208 2.94757 D18 -1.19523 -0.00001 -0.00049 0.00221 0.00172 -1.19351 D19 2.88774 -0.00001 -0.00098 -0.00050 -0.00148 2.88626 D20 0.82417 0.00000 -0.00079 -0.00059 -0.00137 0.82280 D21 -1.20662 -0.00002 -0.00076 -0.00067 -0.00143 -1.20804 D22 3.02696 0.00000 -0.00056 0.00025 -0.00030 3.02665 D23 1.02354 0.00000 -0.00061 0.00033 -0.00028 1.02326 D24 -1.14658 -0.00001 -0.00061 0.00041 -0.00020 -1.14679 D25 -1.16333 0.00001 -0.00042 0.00060 0.00018 -1.16315 D26 3.11644 0.00001 -0.00048 0.00068 0.00021 3.11664 D27 0.94632 0.00001 -0.00047 0.00076 0.00028 0.94660 D28 0.94066 -0.00001 -0.00079 0.00064 -0.00015 0.94051 D29 -1.06275 -0.00001 -0.00085 0.00072 -0.00013 -1.06288 D30 3.05031 -0.00002 -0.00085 0.00080 -0.00005 3.05026 D31 2.87283 0.00002 -0.00005 -0.00013 -0.00018 2.87265 D32 0.86864 -0.00001 -0.00004 -0.00042 -0.00046 0.86819 D33 -1.24204 -0.00001 0.00009 -0.00055 -0.00046 -1.24250 D34 1.19934 -0.00002 -0.00062 0.00029 -0.00034 1.19900 D35 -0.90803 -0.00001 -0.00055 0.00027 -0.00028 -0.90831 D36 -2.99410 -0.00001 -0.00060 0.00029 -0.00032 -2.99442 D37 -3.00385 0.00001 -0.00054 0.00054 0.00000 -3.00385 D38 1.17197 0.00001 -0.00047 0.00053 0.00006 1.17204 D39 -0.91410 0.00001 -0.00052 0.00054 0.00003 -0.91407 D40 -0.95830 0.00000 -0.00063 0.00056 -0.00007 -0.95838 D41 -3.06567 0.00000 -0.00056 0.00055 -0.00001 -3.06568 D42 1.13144 0.00000 -0.00061 0.00056 -0.00005 1.13140 D43 -1.83782 0.00001 -0.00071 -0.00009 -0.00080 -1.83862 Item Value Threshold Converged? Maximum Force 0.000299 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.006413 0.001800 NO RMS Displacement 0.001633 0.001200 NO Predicted change in Energy=-3.329086D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.304275 -1.007721 2.332372 2 6 0 1.110425 -0.495750 1.809688 3 1 0 1.158786 0.528561 2.172061 4 1 0 2.045123 -1.001791 2.043348 5 6 0 0.858833 -0.532058 0.318812 6 1 0 0.866979 -1.553100 -0.059982 7 6 0 -0.423383 0.142623 -0.152645 8 1 0 -0.355064 0.241735 -1.240436 9 6 0 -1.691093 -0.621361 0.210793 10 1 0 -2.529432 0.014630 -0.071793 11 1 0 -1.743400 -0.740681 1.294593 12 6 0 -1.816266 -1.971042 -0.486415 13 1 0 -1.077934 -2.690264 -0.130674 14 1 0 -1.688386 -1.869440 -1.565256 15 1 0 -2.800237 -2.402160 -0.308089 16 8 0 2.007619 0.125026 -0.297427 17 8 0 2.072075 -0.101525 -1.575123 18 8 0 -0.412629 1.440972 0.428618 19 8 0 -1.377850 2.236285 -0.246852 20 1 0 -0.812013 2.797582 -0.787366 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088664 0.000000 3 H 1.765233 1.087596 0.000000 4 H 1.764687 1.088271 1.773171 0.000000 5 C 2.142012 1.512392 2.156250 2.145218 0.000000 6 H 2.517426 2.161694 3.066020 2.473047 1.089072 7 C 2.833388 2.571156 2.838391 3.496511 1.523661 8 H 3.841983 3.463352 3.744216 4.253293 2.122158 9 C 2.938004 3.228119 3.645642 4.178791 2.553775 10 H 3.854233 4.129046 4.347638 5.141351 3.454240 11 H 2.311119 2.910264 3.286885 3.870623 2.786985 12 C 3.656535 4.001762 4.708126 4.716935 3.142487 13 H 3.287560 3.656475 4.546024 4.163027 2.934443 14 H 4.461476 4.594629 5.274878 5.264402 3.438986 15 H 4.307493 4.838663 5.514901 5.564873 4.156811 16 O 3.331717 2.372816 2.642295 2.598144 1.459869 17 O 4.383472 3.540781 3.908004 3.728879 2.290045 18 O 3.183445 2.824525 2.518220 3.822955 2.349791 19 O 4.472753 4.229053 3.898973 5.238979 3.603672 20 H 5.045710 4.613729 4.217904 5.532757 3.886111 6 7 8 9 10 6 H 0.000000 7 C 2.132861 0.000000 8 H 2.471496 1.094432 0.000000 9 C 2.735907 1.524089 2.153132 0.000000 10 H 3.740792 2.111484 2.478948 1.089565 0.000000 11 H 3.051061 2.148760 3.052702 1.091602 1.747956 12 C 2.748877 2.553254 2.756818 1.524272 2.150212 13 H 2.254068 2.907605 3.217256 2.184702 3.070303 14 H 2.982585 2.764797 2.517998 2.170727 2.547058 15 H 3.772391 3.485616 3.719990 2.161177 2.443367 16 O 2.042926 2.435373 2.546597 3.807342 4.543999 17 O 2.419706 2.882770 2.474034 4.197756 4.842247 18 O 3.292505 1.422565 2.056022 2.436213 2.601099 19 O 4.408358 2.302890 2.451843 2.910962 2.508493 20 H 4.719802 2.757301 2.635608 3.668552 3.347596 11 12 13 14 15 11 H 0.000000 12 C 2.165892 0.000000 13 H 2.505015 1.090398 0.000000 14 H 3.075037 1.091134 1.761940 0.000000 15 H 2.538898 1.088973 1.755224 1.760815 0.000000 16 O 4.165827 4.364781 4.180227 4.386997 5.431598 17 O 4.816808 4.449671 4.325570 4.155321 5.535135 18 O 2.698235 3.801226 4.221675 4.069633 4.584002 19 O 3.372240 4.236886 4.937037 4.323378 4.852021 20 H 4.209672 4.882507 5.533391 4.811885 5.587491 16 17 18 19 20 16 O 0.000000 17 O 1.299226 0.000000 18 O 2.848939 3.545141 0.000000 19 O 3.990160 4.373974 1.421420 0.000000 20 H 3.915727 4.164535 1.865078 0.963006 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.226589 -1.148326 2.277191 2 6 0 1.055827 -0.627654 1.801320 3 1 0 1.116344 0.375119 2.218034 4 1 0 1.973808 -1.165522 2.030106 5 6 0 0.840515 -0.580853 0.305064 6 1 0 0.836950 -1.580746 -0.126536 7 6 0 -0.415435 0.145370 -0.160481 8 1 0 -0.318182 0.299401 -1.239646 9 6 0 -1.707256 -0.608518 0.132262 10 1 0 -2.525034 0.059527 -0.136266 11 1 0 -1.788824 -0.782868 1.206759 12 6 0 -1.842977 -1.917045 -0.637637 13 1 0 -1.128683 -2.669801 -0.302810 14 1 0 -1.686364 -1.762299 -1.706327 15 1 0 -2.839751 -2.335188 -0.505508 16 8 0 2.017523 0.082059 -0.248486 17 8 0 2.108891 -0.079094 -1.534437 18 8 0 -0.392265 1.411183 0.488264 19 8 0 -1.323845 2.261510 -0.167126 20 1 0 -0.733335 2.837624 -0.663888 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6353869 1.2486906 1.0185707 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 505.7339511878 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 = 505.7217244355 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.83D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-p06.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001096 0.000232 0.000394 Ang= -0.14 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) = -497.862204756 A.U. after 13 cycles NFock= 13 Conv=0.30D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000014757 -0.000004227 0.000001917 2 6 -0.000002890 0.000003578 -0.000007170 3 1 -0.000001672 -0.000000524 0.000006614 4 1 -0.000000095 0.000003846 0.000002228 5 6 -0.000021043 -0.000017314 0.000041390 6 1 0.000003700 0.000002614 -0.000005280 7 6 0.000025820 -0.000000349 -0.000028339 8 1 -0.000002880 0.000004447 0.000008139 9 6 -0.000006599 0.000004956 0.000005137 10 1 0.000002369 -0.000006766 -0.000002507 11 1 -0.000008737 0.000002449 -0.000009819 12 6 -0.000003467 -0.000008771 -0.000000906 13 1 0.000003107 0.000000207 -0.000002984 14 1 -0.000001257 0.000004905 0.000004762 15 1 0.000004281 0.000000532 0.000002510 16 8 0.000000625 -0.000023207 -0.000119013 17 8 -0.000002010 0.000020714 0.000094108 18 8 0.000013459 0.000001385 0.000023242 19 8 -0.000011183 0.000019707 -0.000023903 20 1 -0.000006284 -0.000008181 0.000009874 ------------------------------------------------------------------- Cartesian Forces: Max 0.000119013 RMS 0.000022717 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000096289 RMS 0.000012191 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 2 3 4 5 6 7 8 DE= -3.91D-07 DEPred=-3.33D-07 R= 1.18D+00 Trust test= 1.18D+00 RLast= 7.20D-03 DXMaxT set to 4.37D-01 ITU= 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00080 0.00299 0.00398 0.00434 0.00650 Eigenvalues --- 0.00723 0.01205 0.03360 0.03824 0.04281 Eigenvalues --- 0.04791 0.04818 0.05249 0.05334 0.05519 Eigenvalues --- 0.05665 0.05777 0.07562 0.08040 0.08465 Eigenvalues --- 0.12338 0.15585 0.15911 0.15992 0.16017 Eigenvalues --- 0.16092 0.16196 0.16298 0.17363 0.17473 Eigenvalues --- 0.19515 0.20568 0.21971 0.24950 0.27855 Eigenvalues --- 0.29013 0.29681 0.29923 0.33492 0.33964 Eigenvalues --- 0.33988 0.34015 0.34136 0.34181 0.34224 Eigenvalues --- 0.34318 0.34346 0.34526 0.35386 0.36773 Eigenvalues --- 0.38306 0.42266 0.51458 0.60439 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-2.68868577D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.94685 0.19094 -0.27866 0.09539 0.04547 Iteration 1 RMS(Cart)= 0.00049028 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05728 -0.00001 -0.00005 0.00003 -0.00002 2.05725 R2 2.05526 0.00000 -0.00003 0.00002 -0.00001 2.05525 R3 2.05653 0.00000 -0.00004 0.00003 -0.00001 2.05652 R4 2.85801 0.00001 0.00001 -0.00002 -0.00002 2.85799 R5 2.05805 0.00000 -0.00005 0.00003 -0.00002 2.05803 R6 2.87930 0.00000 -0.00008 0.00007 -0.00001 2.87930 R7 2.75875 0.00001 -0.00003 0.00010 0.00007 2.75882 R8 2.06818 -0.00001 -0.00005 0.00000 -0.00005 2.06812 R9 2.88011 0.00001 0.00002 -0.00002 0.00000 2.88011 R10 2.68826 0.00002 0.00000 0.00003 0.00004 2.68830 R11 2.05898 0.00000 -0.00006 0.00004 -0.00002 2.05896 R12 2.06283 -0.00001 -0.00005 0.00002 -0.00003 2.06280 R13 2.88046 0.00000 0.00002 -0.00003 -0.00001 2.88045 R14 2.06055 0.00000 -0.00004 0.00003 -0.00001 2.06054 R15 2.06194 0.00000 -0.00005 0.00003 -0.00002 2.06192 R16 2.05786 0.00000 -0.00004 0.00002 -0.00002 2.05784 R17 2.45518 -0.00010 -0.00011 -0.00009 -0.00019 2.45499 R18 2.68610 0.00002 0.00005 0.00010 0.00015 2.68624 R19 1.81982 -0.00001 -0.00012 0.00006 -0.00006 1.81976 A1 1.89217 0.00000 -0.00002 0.00002 0.00000 1.89217 A2 1.89045 -0.00001 -0.00003 -0.00003 -0.00006 1.89039 A3 1.91645 0.00001 0.00004 0.00000 0.00004 1.91649 A4 1.90520 0.00000 -0.00002 -0.00001 -0.00002 1.90518 A5 1.93741 0.00001 0.00003 0.00005 0.00007 1.93748 A6 1.92130 0.00000 0.00001 -0.00003 -0.00003 1.92127 A7 1.94349 -0.00001 0.00004 -0.00002 0.00002 1.94351 A8 2.02015 0.00003 0.00006 0.00006 0.00013 2.02028 A9 1.84876 0.00001 0.00002 0.00005 0.00006 1.84883 A10 1.89000 0.00000 0.00000 0.00005 0.00005 1.89005 A11 1.84344 0.00000 -0.00008 -0.00006 -0.00014 1.84330 A12 1.90953 -0.00002 -0.00005 -0.00009 -0.00015 1.90938 A13 1.87037 0.00000 -0.00001 0.00005 0.00004 1.87041 A14 1.98693 0.00000 -0.00002 0.00002 0.00000 1.98692 A15 1.84559 0.00000 -0.00004 0.00014 0.00010 1.84568 A16 1.91169 0.00000 0.00002 -0.00003 -0.00001 1.91169 A17 1.89969 0.00000 -0.00004 -0.00002 -0.00006 1.89963 A18 1.94588 0.00000 0.00008 -0.00014 -0.00007 1.94582 A19 1.86038 0.00000 0.00005 0.00002 0.00008 1.86045 A20 1.90859 0.00001 0.00000 0.00000 0.00000 1.90859 A21 1.98569 -0.00001 0.00002 -0.00006 -0.00004 1.98565 A22 1.85922 0.00000 -0.00003 0.00003 -0.00001 1.85921 A23 1.91244 0.00000 -0.00002 -0.00002 -0.00004 1.91240 A24 1.93201 0.00000 -0.00002 0.00004 0.00002 1.93203 A25 1.95974 0.00000 -0.00001 0.00002 0.00001 1.95975 A26 1.93925 -0.00001 -0.00003 -0.00003 -0.00006 1.93919 A27 1.92820 0.00000 0.00007 -0.00007 0.00000 1.92820 A28 1.88035 0.00000 -0.00001 0.00002 0.00001 1.88036 A29 1.87264 0.00000 -0.00002 0.00004 0.00002 1.87266 A30 1.88039 0.00000 -0.00001 0.00003 0.00003 1.88042 A31 1.95592 0.00001 -0.00001 0.00007 0.00006 1.95599 A32 1.88742 -0.00001 -0.00008 -0.00002 -0.00010 1.88732 A33 1.76588 0.00000 -0.00008 -0.00003 -0.00011 1.76577 D1 -1.10733 0.00000 0.00007 0.00068 0.00075 -1.10658 D2 1.06104 0.00001 0.00015 0.00077 0.00093 1.06197 D3 -3.10302 0.00000 0.00014 0.00073 0.00087 -3.10216 D4 3.08390 0.00000 0.00006 0.00062 0.00068 3.08457 D5 -1.03093 0.00001 0.00014 0.00072 0.00086 -1.03007 D6 1.08820 0.00000 0.00012 0.00067 0.00079 1.08899 D7 0.97243 0.00000 0.00006 0.00062 0.00068 0.97311 D8 3.14079 0.00001 0.00014 0.00072 0.00086 -3.14154 D9 -1.02327 0.00000 0.00012 0.00067 0.00079 -1.02247 D10 2.91723 0.00000 -0.00054 -0.00009 -0.00063 2.91660 D11 -1.24940 -0.00001 -0.00053 -0.00008 -0.00062 -1.25001 D12 0.89272 0.00000 -0.00048 -0.00015 -0.00063 0.89209 D13 -1.17008 0.00001 -0.00044 -0.00003 -0.00047 -1.17055 D14 0.94648 0.00000 -0.00044 -0.00002 -0.00046 0.94602 D15 3.08859 0.00000 -0.00038 -0.00009 -0.00047 3.08812 D16 0.83101 -0.00001 -0.00056 -0.00013 -0.00069 0.83032 D17 2.94757 -0.00001 -0.00056 -0.00012 -0.00067 2.94689 D18 -1.19351 -0.00001 -0.00050 -0.00019 -0.00069 -1.19419 D19 2.88626 -0.00001 -0.00020 0.00010 -0.00010 2.88617 D20 0.82280 0.00000 -0.00021 0.00013 -0.00008 0.82272 D21 -1.20804 0.00001 -0.00014 0.00015 0.00001 -1.20803 D22 3.02665 0.00001 0.00020 0.00022 0.00042 3.02707 D23 1.02326 0.00000 0.00022 0.00017 0.00039 1.02365 D24 -1.14679 0.00000 0.00022 0.00017 0.00039 -1.14639 D25 -1.16315 0.00000 0.00019 0.00027 0.00046 -1.16269 D26 3.11664 0.00000 0.00020 0.00023 0.00043 3.11707 D27 0.94660 0.00000 0.00021 0.00022 0.00043 0.94704 D28 0.94051 0.00000 0.00021 0.00013 0.00034 0.94085 D29 -1.06288 0.00000 0.00022 0.00009 0.00031 -1.06257 D30 3.05026 0.00000 0.00023 0.00009 0.00032 3.05058 D31 2.87265 0.00000 -0.00020 0.00001 -0.00019 2.87246 D32 0.86819 0.00000 -0.00015 -0.00010 -0.00025 0.86794 D33 -1.24250 0.00000 -0.00020 0.00004 -0.00016 -1.24266 D34 1.19900 0.00000 -0.00024 -0.00040 -0.00065 1.19835 D35 -0.90831 0.00000 -0.00020 -0.00042 -0.00062 -0.90893 D36 -2.99442 0.00000 -0.00022 -0.00039 -0.00061 -2.99503 D37 -3.00385 0.00000 -0.00018 -0.00043 -0.00061 -3.00445 D38 1.17204 0.00000 -0.00014 -0.00044 -0.00058 1.17146 D39 -0.91407 0.00000 -0.00016 -0.00041 -0.00057 -0.91464 D40 -0.95838 0.00000 -0.00025 -0.00039 -0.00063 -0.95901 D41 -3.06568 0.00000 -0.00021 -0.00040 -0.00061 -3.06629 D42 1.13140 0.00000 -0.00023 -0.00037 -0.00060 1.13080 D43 -1.83862 0.00000 -0.00030 -0.00033 -0.00063 -1.83925 Item Value Threshold Converged? Maximum Force 0.000096 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001787 0.001800 YES RMS Displacement 0.000490 0.001200 YES Predicted change in Energy=-6.277357D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0887 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0876 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0883 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5124 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0891 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5237 -DE/DX = 0.0 ! ! R7 R(5,16) 1.4599 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0944 -DE/DX = 0.0 ! ! R9 R(7,9) 1.5241 -DE/DX = 0.0 ! ! R10 R(7,18) 1.4226 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0896 -DE/DX = 0.0 ! ! R12 R(9,11) 1.0916 -DE/DX = 0.0 ! ! R13 R(9,12) 1.5243 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0904 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0911 -DE/DX = 0.0 ! ! R16 R(12,15) 1.089 -DE/DX = 0.0 ! ! R17 R(16,17) 1.2992 -DE/DX = -0.0001 ! ! R18 R(18,19) 1.4214 -DE/DX = 0.0 ! ! R19 R(19,20) 0.963 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.4132 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.3149 -DE/DX = 0.0 ! ! A3 A(1,2,5) 109.8044 -DE/DX = 0.0 ! ! A4 A(3,2,4) 109.1601 -DE/DX = 0.0 ! ! A5 A(3,2,5) 111.0052 -DE/DX = 0.0 ! ! A6 A(4,2,5) 110.0823 -DE/DX = 0.0 ! ! A7 A(2,5,6) 111.3539 -DE/DX = 0.0 ! ! A8 A(2,5,7) 115.7461 -DE/DX = 0.0 ! ! A9 A(2,5,16) 105.9264 -DE/DX = 0.0 ! ! A10 A(6,5,7) 108.2893 -DE/DX = 0.0 ! ! A11 A(6,5,16) 105.6213 -DE/DX = 0.0 ! ! A12 A(7,5,16) 109.4081 -DE/DX = 0.0 ! ! A13 A(5,7,8) 107.1644 -DE/DX = 0.0 ! ! A14 A(5,7,9) 113.8425 -DE/DX = 0.0 ! ! A15 A(5,7,18) 105.7443 -DE/DX = 0.0 ! ! A16 A(8,7,9) 109.532 -DE/DX = 0.0 ! ! A17 A(8,7,18) 108.8444 -DE/DX = 0.0 ! ! A18 A(9,7,18) 111.4909 -DE/DX = 0.0 ! ! A19 A(7,9,10) 106.5917 -DE/DX = 0.0 ! ! A20 A(7,9,11) 109.3542 -DE/DX = 0.0 ! ! A21 A(7,9,12) 113.7714 -DE/DX = 0.0 ! ! A22 A(10,9,11) 106.5252 -DE/DX = 0.0 ! ! A23 A(10,9,12) 109.5748 -DE/DX = 0.0 ! ! A24 A(11,9,12) 110.6962 -DE/DX = 0.0 ! ! A25 A(9,12,13) 112.2849 -DE/DX = 0.0 ! ! A26 A(9,12,14) 111.1109 -DE/DX = 0.0 ! ! A27 A(9,12,15) 110.478 -DE/DX = 0.0 ! ! A28 A(13,12,14) 107.7362 -DE/DX = 0.0 ! ! A29 A(13,12,15) 107.2941 -DE/DX = 0.0 ! ! A30 A(14,12,15) 107.7385 -DE/DX = 0.0 ! ! A31 A(5,16,17) 112.0662 -DE/DX = 0.0 ! ! A32 A(7,18,19) 108.1412 -DE/DX = 0.0 ! ! A33 A(18,19,20) 101.1776 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) -63.4451 -DE/DX = 0.0 ! ! D2 D(1,2,5,7) 60.7929 -DE/DX = 0.0 ! ! D3 D(1,2,5,16) -177.7902 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) 176.6942 -DE/DX = 0.0 ! ! D5 D(3,2,5,7) -59.0678 -DE/DX = 0.0 ! ! D6 D(3,2,5,16) 62.349 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 55.7162 -DE/DX = 0.0 ! ! D8 D(4,2,5,7) -180.0458 -DE/DX = 0.0 ! ! D9 D(4,2,5,16) -58.6289 -DE/DX = 0.0 ! ! D10 D(2,5,7,8) 167.1451 -DE/DX = 0.0 ! ! D11 D(2,5,7,9) -71.5851 -DE/DX = 0.0 ! ! D12 D(2,5,7,18) 51.149 -DE/DX = 0.0 ! ! D13 D(6,5,7,8) -67.0406 -DE/DX = 0.0 ! ! D14 D(6,5,7,9) 54.2293 -DE/DX = 0.0 ! ! D15 D(6,5,7,18) 176.9633 -DE/DX = 0.0 ! ! D16 D(16,5,7,8) 47.6132 -DE/DX = 0.0 ! ! D17 D(16,5,7,9) 168.8831 -DE/DX = 0.0 ! ! D18 D(16,5,7,18) -68.3829 -DE/DX = 0.0 ! ! D19 D(2,5,16,17) 165.3706 -DE/DX = 0.0 ! ! D20 D(6,5,16,17) 47.1431 -DE/DX = 0.0 ! ! D21 D(7,5,16,17) -69.2158 -DE/DX = 0.0 ! ! D22 D(5,7,9,10) 173.4143 -DE/DX = 0.0 ! ! D23 D(5,7,9,11) 58.6283 -DE/DX = 0.0 ! ! D24 D(5,7,9,12) -65.706 -DE/DX = 0.0 ! ! D25 D(8,7,9,10) -66.6434 -DE/DX = 0.0 ! ! D26 D(8,7,9,11) 178.5706 -DE/DX = 0.0 ! ! D27 D(8,7,9,12) 54.2363 -DE/DX = 0.0 ! ! D28 D(18,7,9,10) 53.8875 -DE/DX = 0.0 ! ! D29 D(18,7,9,11) -60.8986 -DE/DX = 0.0 ! ! D30 D(18,7,9,12) 174.7672 -DE/DX = 0.0 ! ! D31 D(5,7,18,19) 164.5908 -DE/DX = 0.0 ! ! D32 D(8,7,18,19) 49.7435 -DE/DX = 0.0 ! ! D33 D(9,7,18,19) -71.19 -DE/DX = 0.0 ! ! D34 D(7,9,12,13) 68.6974 -DE/DX = 0.0 ! ! D35 D(7,9,12,14) -52.0422 -DE/DX = 0.0 ! ! D36 D(7,9,12,15) -171.5674 -DE/DX = 0.0 ! ! D37 D(10,9,12,13) -172.1077 -DE/DX = 0.0 ! ! D38 D(10,9,12,14) 67.1527 -DE/DX = 0.0 ! ! D39 D(10,9,12,15) -52.3726 -DE/DX = 0.0 ! ! D40 D(11,9,12,13) -54.9109 -DE/DX = 0.0 ! ! D41 D(11,9,12,14) -175.6505 -DE/DX = 0.0 ! ! D42 D(11,9,12,15) 64.8242 -DE/DX = 0.0 ! ! D43 D(7,18,19,20) -105.3452 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.304275 -1.007721 2.332372 2 6 0 1.110425 -0.495750 1.809688 3 1 0 1.158786 0.528561 2.172061 4 1 0 2.045123 -1.001791 2.043348 5 6 0 0.858833 -0.532058 0.318812 6 1 0 0.866979 -1.553100 -0.059982 7 6 0 -0.423383 0.142623 -0.152645 8 1 0 -0.355064 0.241735 -1.240436 9 6 0 -1.691093 -0.621361 0.210793 10 1 0 -2.529432 0.014630 -0.071793 11 1 0 -1.743400 -0.740681 1.294593 12 6 0 -1.816266 -1.971042 -0.486415 13 1 0 -1.077934 -2.690264 -0.130674 14 1 0 -1.688386 -1.869440 -1.565256 15 1 0 -2.800237 -2.402160 -0.308089 16 8 0 2.007619 0.125026 -0.297427 17 8 0 2.072075 -0.101525 -1.575123 18 8 0 -0.412629 1.440972 0.428618 19 8 0 -1.377850 2.236285 -0.246852 20 1 0 -0.812013 2.797582 -0.787366 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088664 0.000000 3 H 1.765233 1.087596 0.000000 4 H 1.764687 1.088271 1.773171 0.000000 5 C 2.142012 1.512392 2.156250 2.145218 0.000000 6 H 2.517426 2.161694 3.066020 2.473047 1.089072 7 C 2.833388 2.571156 2.838391 3.496511 1.523661 8 H 3.841983 3.463352 3.744216 4.253293 2.122158 9 C 2.938004 3.228119 3.645642 4.178791 2.553775 10 H 3.854233 4.129046 4.347638 5.141351 3.454240 11 H 2.311119 2.910264 3.286885 3.870623 2.786985 12 C 3.656535 4.001762 4.708126 4.716935 3.142487 13 H 3.287560 3.656475 4.546024 4.163027 2.934443 14 H 4.461476 4.594629 5.274878 5.264402 3.438986 15 H 4.307493 4.838663 5.514901 5.564873 4.156811 16 O 3.331717 2.372816 2.642295 2.598144 1.459869 17 O 4.383472 3.540781 3.908004 3.728879 2.290045 18 O 3.183445 2.824525 2.518220 3.822955 2.349791 19 O 4.472753 4.229053 3.898973 5.238979 3.603672 20 H 5.045710 4.613729 4.217904 5.532757 3.886111 6 7 8 9 10 6 H 0.000000 7 C 2.132861 0.000000 8 H 2.471496 1.094432 0.000000 9 C 2.735907 1.524089 2.153132 0.000000 10 H 3.740792 2.111484 2.478948 1.089565 0.000000 11 H 3.051061 2.148760 3.052702 1.091602 1.747956 12 C 2.748877 2.553254 2.756818 1.524272 2.150212 13 H 2.254068 2.907605 3.217256 2.184702 3.070303 14 H 2.982585 2.764797 2.517998 2.170727 2.547058 15 H 3.772391 3.485616 3.719990 2.161177 2.443367 16 O 2.042926 2.435373 2.546597 3.807342 4.543999 17 O 2.419706 2.882770 2.474034 4.197756 4.842247 18 O 3.292505 1.422565 2.056022 2.436213 2.601099 19 O 4.408358 2.302890 2.451843 2.910962 2.508493 20 H 4.719802 2.757301 2.635608 3.668552 3.347596 11 12 13 14 15 11 H 0.000000 12 C 2.165892 0.000000 13 H 2.505015 1.090398 0.000000 14 H 3.075037 1.091134 1.761940 0.000000 15 H 2.538898 1.088973 1.755224 1.760815 0.000000 16 O 4.165827 4.364781 4.180227 4.386997 5.431598 17 O 4.816808 4.449671 4.325570 4.155321 5.535135 18 O 2.698235 3.801226 4.221675 4.069633 4.584002 19 O 3.372240 4.236886 4.937037 4.323378 4.852021 20 H 4.209672 4.882507 5.533391 4.811885 5.587491 16 17 18 19 20 16 O 0.000000 17 O 1.299226 0.000000 18 O 2.848939 3.545141 0.000000 19 O 3.990160 4.373974 1.421420 0.000000 20 H 3.915727 4.164535 1.865078 0.963006 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.226589 -1.148326 2.277191 2 6 0 1.055827 -0.627654 1.801320 3 1 0 1.116344 0.375119 2.218034 4 1 0 1.973808 -1.165522 2.030106 5 6 0 0.840515 -0.580853 0.305064 6 1 0 0.836950 -1.580746 -0.126536 7 6 0 -0.415435 0.145370 -0.160481 8 1 0 -0.318182 0.299401 -1.239646 9 6 0 -1.707256 -0.608518 0.132262 10 1 0 -2.525034 0.059527 -0.136266 11 1 0 -1.788824 -0.782868 1.206759 12 6 0 -1.842977 -1.917045 -0.637637 13 1 0 -1.128683 -2.669801 -0.302810 14 1 0 -1.686364 -1.762299 -1.706327 15 1 0 -2.839751 -2.335188 -0.505508 16 8 0 2.017523 0.082059 -0.248486 17 8 0 2.108891 -0.079094 -1.534437 18 8 0 -0.392265 1.411183 0.488264 19 8 0 -1.323845 2.261510 -0.167126 20 1 0 -0.733335 2.837624 -0.663888 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6353869 1.2486906 1.0185707 ********************************************************************** 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 -- -19.37535 -19.32398 -19.32048 -19.31822 -10.36379 Alpha occ. eigenvalues -- -10.35319 -10.29350 -10.29297 -10.28662 -1.31130 Alpha occ. eigenvalues -- -1.24659 -1.03625 -0.98653 -0.89814 -0.85168 Alpha occ. eigenvalues -- -0.79319 -0.73712 -0.68690 -0.63889 -0.62709 Alpha occ. eigenvalues -- -0.60794 -0.59111 -0.57396 -0.54760 -0.53660 Alpha occ. eigenvalues -- -0.52318 -0.50094 -0.49477 -0.47681 -0.46681 Alpha occ. eigenvalues -- -0.45499 -0.44758 -0.42649 -0.39423 -0.37059 Alpha occ. eigenvalues -- -0.36530 -0.36352 Alpha virt. eigenvalues -- 0.02919 0.03440 0.03764 0.04142 0.05415 Alpha virt. eigenvalues -- 0.05756 0.05770 0.06265 0.06859 0.07773 Alpha virt. eigenvalues -- 0.08480 0.09540 0.10782 0.10949 0.11147 Alpha virt. eigenvalues -- 0.11589 0.11847 0.12309 0.12770 0.13041 Alpha virt. eigenvalues -- 0.13518 0.14074 0.14207 0.15021 0.15349 Alpha virt. eigenvalues -- 0.15794 0.15994 0.16444 0.17161 0.17339 Alpha virt. eigenvalues -- 0.18414 0.18879 0.19419 0.20424 0.20649 Alpha virt. eigenvalues -- 0.20911 0.21348 0.21672 0.22273 0.23111 Alpha virt. eigenvalues -- 0.23584 0.24178 0.24950 0.25644 0.26303 Alpha virt. eigenvalues -- 0.26824 0.26937 0.27549 0.27743 0.28268 Alpha virt. eigenvalues -- 0.28595 0.29021 0.29487 0.29867 0.30096 Alpha virt. eigenvalues -- 0.30970 0.31214 0.32197 0.32833 0.33415 Alpha virt. eigenvalues -- 0.33487 0.34230 0.34933 0.35161 0.35616 Alpha virt. eigenvalues -- 0.35998 0.36611 0.37010 0.37383 0.37754 Alpha virt. eigenvalues -- 0.38649 0.38973 0.39479 0.39916 0.40247 Alpha virt. eigenvalues -- 0.40857 0.41238 0.41533 0.42089 0.42315 Alpha virt. eigenvalues -- 0.42646 0.43381 0.44689 0.44818 0.45528 Alpha virt. eigenvalues -- 0.45606 0.46149 0.46519 0.47399 0.47635 Alpha virt. eigenvalues -- 0.48213 0.48391 0.48991 0.49266 0.49798 Alpha virt. eigenvalues -- 0.50154 0.50927 0.52100 0.52589 0.53048 Alpha virt. eigenvalues -- 0.53780 0.54229 0.55136 0.55804 0.56231 Alpha virt. eigenvalues -- 0.56463 0.56977 0.57802 0.58242 0.58962 Alpha virt. eigenvalues -- 0.59524 0.59728 0.60686 0.62110 0.62182 Alpha virt. eigenvalues -- 0.63375 0.63643 0.64204 0.64753 0.65004 Alpha virt. eigenvalues -- 0.66309 0.67766 0.68247 0.68689 0.68930 Alpha virt. eigenvalues -- 0.69474 0.70238 0.71222 0.72054 0.72534 Alpha virt. eigenvalues -- 0.74603 0.74986 0.75767 0.76492 0.76930 Alpha virt. eigenvalues -- 0.77913 0.78761 0.79487 0.79860 0.80055 Alpha virt. eigenvalues -- 0.80892 0.81438 0.82476 0.82701 0.83454 Alpha virt. eigenvalues -- 0.83955 0.84302 0.84520 0.85242 0.85786 Alpha virt. eigenvalues -- 0.86378 0.87397 0.88118 0.88359 0.88781 Alpha virt. eigenvalues -- 0.89534 0.90348 0.90502 0.90807 0.91617 Alpha virt. eigenvalues -- 0.92455 0.92796 0.93674 0.94211 0.94471 Alpha virt. eigenvalues -- 0.95059 0.95817 0.96580 0.97625 0.98018 Alpha virt. eigenvalues -- 0.98391 0.99129 0.99410 1.00068 1.01206 Alpha virt. eigenvalues -- 1.01369 1.01913 1.03601 1.03768 1.04375 Alpha virt. eigenvalues -- 1.04628 1.05052 1.06033 1.06644 1.07015 Alpha virt. eigenvalues -- 1.08886 1.09258 1.09523 1.10287 1.11106 Alpha virt. eigenvalues -- 1.11843 1.12869 1.13880 1.14208 1.14931 Alpha virt. eigenvalues -- 1.16227 1.17019 1.17324 1.17849 1.18343 Alpha virt. eigenvalues -- 1.19170 1.20458 1.20771 1.21311 1.21761 Alpha virt. eigenvalues -- 1.22687 1.23814 1.24711 1.25652 1.26637 Alpha virt. eigenvalues -- 1.27469 1.27962 1.29130 1.29267 1.30649 Alpha virt. eigenvalues -- 1.30935 1.31675 1.32375 1.33026 1.34984 Alpha virt. eigenvalues -- 1.35962 1.36567 1.37670 1.39883 1.40251 Alpha virt. eigenvalues -- 1.40830 1.41394 1.41465 1.43260 1.43757 Alpha virt. eigenvalues -- 1.44645 1.45335 1.46451 1.47108 1.47621 Alpha virt. eigenvalues -- 1.48312 1.48663 1.49843 1.50223 1.51169 Alpha virt. eigenvalues -- 1.51764 1.52344 1.53015 1.53229 1.54501 Alpha virt. eigenvalues -- 1.55189 1.55872 1.56620 1.56989 1.57348 Alpha virt. eigenvalues -- 1.58386 1.58966 1.59580 1.60537 1.61206 Alpha virt. eigenvalues -- 1.61580 1.62526 1.62690 1.63999 1.64749 Alpha virt. eigenvalues -- 1.66519 1.66930 1.67566 1.68605 1.69169 Alpha virt. eigenvalues -- 1.69718 1.70231 1.71329 1.72199 1.72487 Alpha virt. eigenvalues -- 1.73067 1.75219 1.75482 1.75692 1.76992 Alpha virt. eigenvalues -- 1.77985 1.79639 1.79979 1.80893 1.81632 Alpha virt. eigenvalues -- 1.82661 1.83332 1.83817 1.84565 1.86215 Alpha virt. eigenvalues -- 1.86833 1.87729 1.89158 1.89930 1.90245 Alpha virt. eigenvalues -- 1.90587 1.91211 1.92499 1.94877 1.95521 Alpha virt. eigenvalues -- 1.96023 1.97971 1.98552 1.99542 2.00358 Alpha virt. eigenvalues -- 2.02766 2.03371 2.03912 2.05637 2.07046 Alpha virt. eigenvalues -- 2.07862 2.08266 2.08777 2.09607 2.10606 Alpha virt. eigenvalues -- 2.11989 2.12917 2.13867 2.14584 2.15349 Alpha virt. eigenvalues -- 2.15800 2.16360 2.17024 2.18511 2.19204 Alpha virt. eigenvalues -- 2.21091 2.21899 2.22912 2.23571 2.24352 Alpha virt. eigenvalues -- 2.24466 2.26299 2.28086 2.29196 2.29526 Alpha virt. eigenvalues -- 2.31092 2.31911 2.33565 2.33977 2.35688 Alpha virt. eigenvalues -- 2.36279 2.38487 2.38886 2.39337 2.41581 Alpha virt. eigenvalues -- 2.42756 2.44147 2.45310 2.46823 2.48843 Alpha virt. eigenvalues -- 2.50112 2.52177 2.52989 2.54633 2.57278 Alpha virt. eigenvalues -- 2.58524 2.59641 2.60383 2.61648 2.62178 Alpha virt. eigenvalues -- 2.66363 2.68280 2.69574 2.71484 2.74231 Alpha virt. eigenvalues -- 2.74750 2.76188 2.77830 2.78914 2.81229 Alpha virt. eigenvalues -- 2.84653 2.86217 2.87248 2.88559 2.89558 Alpha virt. eigenvalues -- 2.92733 2.93668 2.96478 2.98229 2.99095 Alpha virt. eigenvalues -- 3.00789 3.02611 3.04816 3.07028 3.09722 Alpha virt. eigenvalues -- 3.10624 3.14557 3.16629 3.17330 3.20380 Alpha virt. eigenvalues -- 3.22622 3.24133 3.25051 3.26085 3.26947 Alpha virt. eigenvalues -- 3.30016 3.31442 3.31861 3.34419 3.35557 Alpha virt. eigenvalues -- 3.35967 3.38400 3.41280 3.42429 3.42633 Alpha virt. eigenvalues -- 3.44477 3.46743 3.47679 3.49044 3.50120 Alpha virt. eigenvalues -- 3.50381 3.51004 3.52191 3.53033 3.55305 Alpha virt. eigenvalues -- 3.56616 3.58620 3.59835 3.60262 3.61475 Alpha virt. eigenvalues -- 3.63250 3.63897 3.64625 3.66222 3.67151 Alpha virt. eigenvalues -- 3.69517 3.70552 3.71967 3.73014 3.74255 Alpha virt. eigenvalues -- 3.74618 3.76004 3.77900 3.78479 3.79037 Alpha virt. eigenvalues -- 3.80267 3.81710 3.83193 3.83880 3.86473 Alpha virt. eigenvalues -- 3.89084 3.89603 3.91406 3.91920 3.93792 Alpha virt. eigenvalues -- 3.94652 3.95201 3.97780 3.98632 4.00535 Alpha virt. eigenvalues -- 4.00956 4.03215 4.03715 4.05135 4.05969 Alpha virt. eigenvalues -- 4.08205 4.09216 4.10772 4.11040 4.12105 Alpha virt. eigenvalues -- 4.13897 4.15130 4.16900 4.17471 4.18174 Alpha virt. eigenvalues -- 4.21438 4.22428 4.23452 4.24526 4.27485 Alpha virt. eigenvalues -- 4.29259 4.29700 4.29962 4.32697 4.33949 Alpha virt. eigenvalues -- 4.36622 4.37163 4.40824 4.42146 4.42536 Alpha virt. eigenvalues -- 4.44227 4.46426 4.47196 4.49101 4.50512 Alpha virt. eigenvalues -- 4.51142 4.51668 4.55821 4.56184 4.58365 Alpha virt. eigenvalues -- 4.59121 4.61363 4.63030 4.64269 4.66199 Alpha virt. eigenvalues -- 4.66723 4.67734 4.68187 4.69397 4.71875 Alpha virt. eigenvalues -- 4.72609 4.74546 4.76034 4.78818 4.80092 Alpha virt. eigenvalues -- 4.81458 4.82146 4.85144 4.87296 4.88417 Alpha virt. eigenvalues -- 4.89002 4.91802 4.94422 4.95241 4.97427 Alpha virt. eigenvalues -- 4.98033 5.00606 5.03529 5.05331 5.06048 Alpha virt. eigenvalues -- 5.06653 5.07729 5.09620 5.11107 5.12901 Alpha virt. eigenvalues -- 5.14901 5.16315 5.17567 5.19123 5.20873 Alpha virt. eigenvalues -- 5.22036 5.23617 5.24282 5.26262 5.26983 Alpha virt. eigenvalues -- 5.28128 5.30792 5.31815 5.34813 5.36522 Alpha virt. eigenvalues -- 5.39193 5.40775 5.42987 5.44128 5.46696 Alpha virt. eigenvalues -- 5.48121 5.50429 5.54487 5.55838 5.59311 Alpha virt. eigenvalues -- 5.60875 5.63632 5.65747 5.68748 5.72064 Alpha virt. eigenvalues -- 5.73747 5.78748 5.83120 5.84542 5.90895 Alpha virt. eigenvalues -- 5.93430 5.94524 5.95242 5.96609 5.99515 Alpha virt. eigenvalues -- 6.00383 6.02918 6.04070 6.07754 6.09851 Alpha virt. eigenvalues -- 6.16085 6.19495 6.22672 6.24750 6.26269 Alpha virt. eigenvalues -- 6.30786 6.31586 6.32758 6.40578 6.45870 Alpha virt. eigenvalues -- 6.47350 6.48706 6.50657 6.52265 6.53899 Alpha virt. eigenvalues -- 6.55814 6.58755 6.59843 6.63233 6.65988 Alpha virt. eigenvalues -- 6.66694 6.69419 6.70663 6.72944 6.77792 Alpha virt. eigenvalues -- 6.78097 6.80629 6.81551 6.90391 6.91350 Alpha virt. eigenvalues -- 6.93504 6.95596 6.98523 7.02027 7.04716 Alpha virt. eigenvalues -- 7.06423 7.10132 7.14719 7.18400 7.20580 Alpha virt. eigenvalues -- 7.24078 7.26277 7.26960 7.32573 7.35805 Alpha virt. eigenvalues -- 7.40142 7.45560 7.51385 7.65402 7.74291 Alpha virt. eigenvalues -- 7.79793 7.84537 7.98145 8.23852 8.33205 Alpha virt. eigenvalues -- 8.37913 13.53651 15.19791 15.29889 15.70622 Alpha virt. eigenvalues -- 17.30231 17.53051 17.96979 18.22093 18.95539 Beta occ. eigenvalues -- -19.36634 -19.32046 -19.31821 -19.30728 -10.36415 Beta occ. eigenvalues -- -10.35292 -10.29348 -10.29298 -10.28662 -1.28303 Beta occ. eigenvalues -- -1.24634 -1.03401 -0.96124 -0.89448 -0.83983 Beta occ. eigenvalues -- -0.79241 -0.73428 -0.68245 -0.63659 -0.61572 Beta occ. eigenvalues -- -0.58870 -0.57907 -0.56445 -0.53700 -0.53414 Beta occ. eigenvalues -- -0.50016 -0.49490 -0.48725 -0.47643 -0.46204 Beta occ. eigenvalues -- -0.45353 -0.44230 -0.41733 -0.39349 -0.36432 Beta occ. eigenvalues -- -0.35096 Beta virt. eigenvalues -- -0.03409 0.02928 0.03468 0.03763 0.04188 Beta virt. eigenvalues -- 0.05418 0.05766 0.05796 0.06355 0.06902 Beta virt. eigenvalues -- 0.07812 0.08544 0.09610 0.10816 0.10990 Beta virt. eigenvalues -- 0.11133 0.11626 0.11867 0.12325 0.12785 Beta virt. eigenvalues -- 0.13069 0.13579 0.14215 0.14271 0.15062 Beta virt. eigenvalues -- 0.15423 0.15829 0.16213 0.16474 0.17173 Beta virt. eigenvalues -- 0.17394 0.18464 0.18916 0.19443 0.20499 Beta virt. eigenvalues -- 0.20814 0.21048 0.21479 0.21827 0.22359 Beta virt. eigenvalues -- 0.23554 0.23951 0.24221 0.24987 0.25865 Beta virt. eigenvalues -- 0.26400 0.26915 0.27030 0.27681 0.27915 Beta virt. eigenvalues -- 0.28352 0.28747 0.29208 0.29554 0.29992 Beta virt. eigenvalues -- 0.30190 0.31020 0.31264 0.32211 0.32936 Beta virt. eigenvalues -- 0.33405 0.33566 0.34285 0.34968 0.35191 Beta virt. eigenvalues -- 0.35629 0.36011 0.36630 0.37071 0.37400 Beta virt. eigenvalues -- 0.37821 0.38641 0.39008 0.39513 0.39957 Beta virt. eigenvalues -- 0.40288 0.40899 0.41320 0.41568 0.42111 Beta virt. eigenvalues -- 0.42344 0.42669 0.43411 0.44714 0.44849 Beta virt. eigenvalues -- 0.45545 0.45625 0.46215 0.46545 0.47445 Beta virt. eigenvalues -- 0.47673 0.48254 0.48419 0.49047 0.49307 Beta virt. eigenvalues -- 0.49808 0.50164 0.50950 0.52155 0.52610 Beta virt. eigenvalues -- 0.53062 0.53812 0.54276 0.55152 0.55802 Beta virt. eigenvalues -- 0.56295 0.56474 0.57036 0.57830 0.58349 Beta virt. eigenvalues -- 0.58980 0.59543 0.59753 0.60735 0.62144 Beta virt. eigenvalues -- 0.62217 0.63438 0.63763 0.64232 0.64772 Beta virt. eigenvalues -- 0.65062 0.66344 0.67784 0.68381 0.68753 Beta virt. eigenvalues -- 0.68984 0.69559 0.70284 0.71271 0.72106 Beta virt. eigenvalues -- 0.72597 0.74632 0.75069 0.75856 0.76539 Beta virt. eigenvalues -- 0.77246 0.77967 0.78816 0.79563 0.79938 Beta virt. eigenvalues -- 0.80210 0.81069 0.81476 0.82523 0.82911 Beta virt. eigenvalues -- 0.83495 0.83986 0.84427 0.84721 0.85268 Beta virt. eigenvalues -- 0.85838 0.86443 0.87512 0.88178 0.88648 Beta virt. eigenvalues -- 0.88799 0.89607 0.90401 0.90570 0.90874 Beta virt. eigenvalues -- 0.91694 0.92509 0.92821 0.93757 0.94245 Beta virt. eigenvalues -- 0.94505 0.95144 0.95960 0.96694 0.97691 Beta virt. eigenvalues -- 0.98068 0.98529 0.99231 0.99450 1.00100 Beta virt. eigenvalues -- 1.01299 1.01403 1.01954 1.03659 1.03822 Beta virt. eigenvalues -- 1.04561 1.04694 1.05117 1.06153 1.06705 Beta virt. eigenvalues -- 1.07102 1.08928 1.09355 1.09650 1.10355 Beta virt. eigenvalues -- 1.11129 1.11890 1.12882 1.13913 1.14226 Beta virt. eigenvalues -- 1.14995 1.16301 1.17116 1.17341 1.17938 Beta virt. eigenvalues -- 1.18430 1.19298 1.20512 1.20786 1.21337 Beta virt. eigenvalues -- 1.21808 1.22711 1.23864 1.24768 1.25710 Beta virt. eigenvalues -- 1.26655 1.27491 1.27999 1.29218 1.29452 Beta virt. eigenvalues -- 1.30720 1.30980 1.31715 1.32412 1.33112 Beta virt. eigenvalues -- 1.35134 1.35999 1.36664 1.37732 1.39911 Beta virt. eigenvalues -- 1.40314 1.40961 1.41519 1.41594 1.43375 Beta virt. eigenvalues -- 1.43791 1.44701 1.45496 1.46519 1.47329 Beta virt. eigenvalues -- 1.47724 1.48461 1.48711 1.49932 1.50305 Beta virt. eigenvalues -- 1.51285 1.51828 1.52457 1.53113 1.53332 Beta virt. eigenvalues -- 1.54599 1.55223 1.55907 1.56660 1.57024 Beta virt. eigenvalues -- 1.57399 1.58435 1.59101 1.59654 1.60560 Beta virt. eigenvalues -- 1.61287 1.61667 1.62582 1.62783 1.64101 Beta virt. eigenvalues -- 1.64800 1.66592 1.66961 1.67599 1.68637 Beta virt. eigenvalues -- 1.69204 1.69797 1.70255 1.71405 1.72267 Beta virt. eigenvalues -- 1.72582 1.73106 1.75358 1.75538 1.75725 Beta virt. eigenvalues -- 1.77083 1.78022 1.79725 1.80031 1.80956 Beta virt. eigenvalues -- 1.81676 1.82711 1.83399 1.83887 1.84654 Beta virt. eigenvalues -- 1.86274 1.86908 1.87782 1.89239 1.90064 Beta virt. eigenvalues -- 1.90350 1.90782 1.91339 1.92649 1.95119 Beta virt. eigenvalues -- 1.95573 1.96316 1.98048 1.98687 1.99669 Beta virt. eigenvalues -- 2.00464 2.03041 2.03425 2.04142 2.05920 Beta virt. eigenvalues -- 2.07207 2.08363 2.08531 2.09126 2.09931 Beta virt. eigenvalues -- 2.10793 2.12238 2.13220 2.14160 2.14853 Beta virt. eigenvalues -- 2.15610 2.15973 2.16806 2.17125 2.18976 Beta virt. eigenvalues -- 2.19562 2.21575 2.22482 2.23082 2.23993 Beta virt. eigenvalues -- 2.24590 2.24650 2.26618 2.28393 2.29506 Beta virt. eigenvalues -- 2.29923 2.31262 2.32373 2.33817 2.34216 Beta virt. eigenvalues -- 2.35802 2.36519 2.38668 2.39006 2.39507 Beta virt. eigenvalues -- 2.41884 2.42874 2.44556 2.45708 2.46979 Beta virt. eigenvalues -- 2.48939 2.50174 2.52600 2.53232 2.54924 Beta virt. eigenvalues -- 2.57536 2.58832 2.59845 2.60766 2.61835 Beta virt. eigenvalues -- 2.62286 2.66536 2.68363 2.70083 2.71708 Beta virt. eigenvalues -- 2.74542 2.75002 2.76533 2.78176 2.79064 Beta virt. eigenvalues -- 2.81553 2.84705 2.86499 2.87323 2.88852 Beta virt. eigenvalues -- 2.89704 2.92933 2.93856 2.96753 2.98546 Beta virt. eigenvalues -- 2.99257 3.01192 3.02918 3.05069 3.07247 Beta virt. eigenvalues -- 3.09853 3.10853 3.14643 3.16937 3.17385 Beta virt. eigenvalues -- 3.20656 3.22740 3.24478 3.25138 3.26237 Beta virt. eigenvalues -- 3.27115 3.30174 3.31497 3.32230 3.35115 Beta virt. eigenvalues -- 3.35959 3.36231 3.38486 3.41433 3.42599 Beta virt. eigenvalues -- 3.42706 3.44546 3.46833 3.47896 3.49102 Beta virt. eigenvalues -- 3.50209 3.50479 3.51040 3.52250 3.53233 Beta virt. eigenvalues -- 3.55364 3.56744 3.58670 3.59859 3.60373 Beta virt. eigenvalues -- 3.61503 3.63323 3.63946 3.64670 3.66266 Beta virt. eigenvalues -- 3.67192 3.69586 3.70577 3.71987 3.73043 Beta virt. eigenvalues -- 3.74294 3.74701 3.76027 3.77947 3.78534 Beta virt. eigenvalues -- 3.79071 3.80316 3.81753 3.83220 3.83958 Beta virt. eigenvalues -- 3.86519 3.89194 3.89652 3.91490 3.91974 Beta virt. eigenvalues -- 3.93823 3.94699 3.95362 3.97869 3.98722 Beta virt. eigenvalues -- 4.00592 4.01022 4.03336 4.03797 4.05152 Beta virt. eigenvalues -- 4.06084 4.08291 4.09304 4.10908 4.11129 Beta virt. eigenvalues -- 4.12142 4.13977 4.15206 4.16996 4.17616 Beta virt. eigenvalues -- 4.18227 4.21567 4.22518 4.23680 4.24645 Beta virt. eigenvalues -- 4.27623 4.29403 4.29801 4.30056 4.32779 Beta virt. eigenvalues -- 4.34047 4.37057 4.37632 4.41522 4.42370 Beta virt. eigenvalues -- 4.42766 4.44545 4.46758 4.47280 4.49249 Beta virt. eigenvalues -- 4.50634 4.51307 4.52006 4.55888 4.56312 Beta virt. eigenvalues -- 4.58433 4.60223 4.61657 4.63087 4.64375 Beta virt. eigenvalues -- 4.66350 4.66859 4.67951 4.68783 4.69539 Beta virt. eigenvalues -- 4.71970 4.73097 4.75161 4.76396 4.78943 Beta virt. eigenvalues -- 4.80269 4.81691 4.82443 4.85509 4.87367 Beta virt. eigenvalues -- 4.88974 4.89169 4.91853 4.94495 4.95371 Beta virt. eigenvalues -- 4.97450 4.98113 5.00642 5.03593 5.05413 Beta virt. eigenvalues -- 5.06231 5.06739 5.07818 5.09663 5.11180 Beta virt. eigenvalues -- 5.13054 5.14936 5.16344 5.17592 5.19177 Beta virt. eigenvalues -- 5.20901 5.22095 5.23705 5.24396 5.26304 Beta virt. eigenvalues -- 5.27044 5.28205 5.30823 5.31858 5.34866 Beta virt. eigenvalues -- 5.36586 5.39216 5.40802 5.43036 5.44154 Beta virt. eigenvalues -- 5.46754 5.48175 5.50469 5.54609 5.55880 Beta virt. eigenvalues -- 5.59461 5.60934 5.63788 5.65890 5.68809 Beta virt. eigenvalues -- 5.72180 5.73839 5.79075 5.83477 5.84962 Beta virt. eigenvalues -- 5.91083 5.93879 5.94814 5.95740 5.97833 Beta virt. eigenvalues -- 5.99682 6.01104 6.03213 6.04300 6.08429 Beta virt. eigenvalues -- 6.09965 6.16319 6.22126 6.24271 6.26452 Beta virt. eigenvalues -- 6.28250 6.31838 6.33124 6.33256 6.40764 Beta virt. eigenvalues -- 6.46614 6.47744 6.49882 6.51593 6.53755 Beta virt. eigenvalues -- 6.54300 6.56545 6.59661 6.60214 6.64181 Beta virt. eigenvalues -- 6.66267 6.68452 6.70171 6.71778 6.73817 Beta virt. eigenvalues -- 6.78139 6.80351 6.84655 6.85483 6.90724 Beta virt. eigenvalues -- 6.91952 6.94732 6.95736 7.02229 7.02974 Beta virt. eigenvalues -- 7.05728 7.07237 7.10342 7.16223 7.20345 Beta virt. eigenvalues -- 7.22573 7.24317 7.27188 7.28198 7.33955 Beta virt. eigenvalues -- 7.36804 7.40873 7.47378 7.52674 7.65495 Beta virt. eigenvalues -- 7.74335 7.80215 7.85161 7.99350 8.23874 Beta virt. eigenvalues -- 8.34206 8.37922 13.56506 15.20461 15.30574 Beta virt. eigenvalues -- 15.70711 17.30230 17.53058 17.96988 18.22099 Beta virt. eigenvalues -- 18.95548 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.392881 0.335795 -0.029404 -0.027325 0.014890 0.011658 2 C 0.335795 6.159300 0.408299 0.454277 -0.208170 -0.112698 3 H -0.029404 0.408299 0.405110 0.007683 -0.017543 -0.009609 4 H -0.027325 0.454277 0.007683 0.449458 -0.049295 -0.060371 5 C 0.014890 -0.208170 -0.017543 -0.049295 5.934576 0.274221 6 H 0.011658 -0.112698 -0.009609 -0.060371 0.274221 0.658289 7 C 0.012911 -0.007755 -0.051895 0.018043 -0.265342 -0.131688 8 H 0.003144 0.037800 0.006122 -0.001623 -0.034137 0.020203 9 C -0.022240 -0.092726 -0.000369 -0.004386 0.082161 -0.014601 10 H -0.002742 -0.007626 -0.002289 0.000842 -0.052016 -0.010877 11 H 0.001929 -0.012008 -0.000340 -0.006481 -0.036330 0.016801 12 C 0.003424 0.022279 0.001259 -0.001502 -0.052024 0.030243 13 H 0.003898 0.003954 -0.000610 0.000090 -0.014725 -0.015234 14 H -0.000374 0.000381 -0.000008 0.000206 -0.016179 0.001626 15 H 0.000757 0.001045 0.000503 -0.000518 0.032593 0.005666 16 O -0.007325 0.025638 0.018815 0.026649 -0.093290 -0.096993 17 O -0.001108 -0.008097 -0.003606 -0.004741 -0.108174 0.041348 18 O 0.005358 0.039154 0.009030 -0.004291 0.042224 0.016030 19 O -0.002810 -0.011972 -0.001144 -0.000381 0.009707 0.000342 20 H -0.000016 0.000868 -0.000087 0.000060 0.010769 0.000458 7 8 9 10 11 12 1 H 0.012911 0.003144 -0.022240 -0.002742 0.001929 0.003424 2 C -0.007755 0.037800 -0.092726 -0.007626 -0.012008 0.022279 3 H -0.051895 0.006122 -0.000369 -0.002289 -0.000340 0.001259 4 H 0.018043 -0.001623 -0.004386 0.000842 -0.006481 -0.001502 5 C -0.265342 -0.034137 0.082161 -0.052016 -0.036330 -0.052024 6 H -0.131688 0.020203 -0.014601 -0.010877 0.016801 0.030243 7 C 6.446267 0.230182 -0.373263 -0.076918 -0.132640 0.071203 8 H 0.230182 0.716876 -0.186460 -0.081428 -0.008889 0.051225 9 C -0.373263 -0.186460 6.189634 0.502769 0.459579 -0.111568 10 H -0.076918 -0.081428 0.502769 0.638326 -0.054012 -0.065675 11 H -0.132640 -0.008889 0.459579 -0.054012 0.580843 -0.052957 12 C 0.071203 0.051225 -0.111568 -0.065675 -0.052957 5.932949 13 H 0.011551 -0.012150 0.006462 0.023420 -0.016517 0.326666 14 H 0.002918 -0.012360 0.031676 0.007264 0.015515 0.353614 15 H -0.020504 0.018901 -0.055981 -0.061488 -0.017954 0.475313 16 O 0.086980 -0.023598 0.013744 0.004774 0.006167 0.001630 17 O 0.089523 -0.075043 0.006483 0.004017 -0.001198 -0.001100 18 O -0.333226 -0.024542 0.044031 0.002885 0.051555 0.003012 19 O -0.193579 0.012484 0.076198 -0.033693 -0.005307 -0.005118 20 H -0.020172 0.037034 -0.018896 0.001236 -0.000442 0.000242 13 14 15 16 17 18 1 H 0.003898 -0.000374 0.000757 -0.007325 -0.001108 0.005358 2 C 0.003954 0.000381 0.001045 0.025638 -0.008097 0.039154 3 H -0.000610 -0.000008 0.000503 0.018815 -0.003606 0.009030 4 H 0.000090 0.000206 -0.000518 0.026649 -0.004741 -0.004291 5 C -0.014725 -0.016179 0.032593 -0.093290 -0.108174 0.042224 6 H -0.015234 0.001626 0.005666 -0.096993 0.041348 0.016030 7 C 0.011551 0.002918 -0.020504 0.086980 0.089523 -0.333226 8 H -0.012150 -0.012360 0.018901 -0.023598 -0.075043 -0.024542 9 C 0.006462 0.031676 -0.055981 0.013744 0.006483 0.044031 10 H 0.023420 0.007264 -0.061488 0.004774 0.004017 0.002885 11 H -0.016517 0.015515 -0.017954 0.006167 -0.001198 0.051555 12 C 0.326666 0.353614 0.475313 0.001630 -0.001100 0.003012 13 H 0.386867 0.001247 -0.034308 0.003146 -0.003050 0.002951 14 H 0.001247 0.367957 -0.025140 0.000546 0.001210 0.003157 15 H -0.034308 -0.025140 0.476735 -0.001290 -0.001208 -0.001017 16 O 0.003146 0.000546 -0.001290 8.652670 -0.300313 -0.035596 17 O -0.003050 0.001210 -0.001208 -0.300313 8.764567 0.000607 18 O 0.002951 0.003157 -0.001017 -0.035596 0.000607 8.916769 19 O -0.000628 -0.002812 0.000159 0.001856 0.000544 -0.216500 20 H 0.000035 -0.000411 0.000029 -0.002896 -0.002172 0.025750 19 20 1 H -0.002810 -0.000016 2 C -0.011972 0.000868 3 H -0.001144 -0.000087 4 H -0.000381 0.000060 5 C 0.009707 0.010769 6 H 0.000342 0.000458 7 C -0.193579 -0.020172 8 H 0.012484 0.037034 9 C 0.076198 -0.018896 10 H -0.033693 0.001236 11 H -0.005307 -0.000442 12 C -0.005118 0.000242 13 H -0.000628 0.000035 14 H -0.002812 -0.000411 15 H 0.000159 0.000029 16 O 0.001856 -0.002896 17 O 0.000544 -0.002172 18 O -0.216500 0.025750 19 O 8.529592 0.177369 20 H 0.177369 0.622546 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H -0.000877 -0.001787 0.004633 -0.002237 0.005373 0.000678 2 C -0.001787 0.016627 0.000635 0.002530 -0.009198 -0.004121 3 H 0.004633 0.000635 -0.002938 -0.004357 0.001099 0.000638 4 H -0.002237 0.002530 -0.004357 0.008697 -0.011177 0.000039 5 C 0.005373 -0.009198 0.001099 -0.011177 -0.031645 0.007804 6 H 0.000678 -0.004121 0.000638 0.000039 0.007804 0.005114 7 C -0.006629 -0.000758 0.001775 0.002467 0.040686 0.006669 8 H 0.002073 0.006268 0.001034 -0.000982 -0.005946 0.000889 9 C -0.003117 -0.009119 -0.001753 0.001834 -0.002740 -0.006813 10 H -0.002106 -0.003977 -0.000245 0.000113 0.005482 0.001490 11 H 0.002180 0.000421 0.000109 0.000079 -0.002271 -0.000991 12 C 0.000197 0.000034 0.000021 -0.000166 -0.001180 0.000789 13 H -0.000643 -0.001028 0.000049 -0.000083 0.002004 0.000406 14 H -0.000095 -0.000114 -0.000046 0.000073 0.000470 -0.000198 15 H 0.000499 0.000967 0.000036 -0.000032 -0.002753 -0.000761 16 O -0.000206 0.008922 -0.001983 0.005205 -0.020209 -0.005722 17 O 0.000169 -0.002092 0.000040 -0.000397 0.017620 -0.004817 18 O 0.001472 0.002145 -0.000058 -0.000442 -0.007234 -0.000910 19 O -0.000090 -0.000004 -0.000001 -0.000017 -0.000079 0.000290 20 H 0.000091 0.000474 -0.000011 -0.000006 -0.002007 -0.000241 7 8 9 10 11 12 1 H -0.006629 0.002073 -0.003117 -0.002106 0.002180 0.000197 2 C -0.000758 0.006268 -0.009119 -0.003977 0.000421 0.000034 3 H 0.001775 0.001034 -0.001753 -0.000245 0.000109 0.000021 4 H 0.002467 -0.000982 0.001834 0.000113 0.000079 -0.000166 5 C 0.040686 -0.005946 -0.002740 0.005482 -0.002271 -0.001180 6 H 0.006669 0.000889 -0.006813 0.001490 -0.000991 0.000789 7 C -0.014274 -0.008663 0.008342 -0.036761 0.017194 -0.000125 8 H -0.008663 0.056928 -0.049170 -0.018891 0.005895 0.000913 9 C 0.008342 -0.049170 0.051305 0.045753 -0.024472 -0.000154 10 H -0.036761 -0.018891 0.045753 0.031077 -0.013132 -0.000545 11 H 0.017194 0.005895 -0.024472 -0.013132 0.013860 -0.000455 12 C -0.000125 0.000913 -0.000154 -0.000545 -0.000455 -0.000734 13 H -0.006157 -0.001690 0.006427 -0.000065 -0.000209 0.000329 14 H -0.000305 0.000105 0.000234 -0.000506 0.000206 -0.000134 15 H 0.008983 0.001369 -0.008138 -0.001439 0.000538 0.000244 16 O -0.014872 0.018815 -0.003839 -0.001910 0.000995 -0.000160 17 O 0.007918 -0.018123 0.005877 0.000846 -0.000230 -0.000058 18 O 0.008259 0.005376 -0.011231 -0.004292 0.001611 0.000309 19 O -0.000957 -0.001354 0.002160 0.000871 -0.000273 -0.000069 20 H 0.002428 0.000777 -0.001582 -0.000239 -0.000076 0.000083 13 14 15 16 17 18 1 H -0.000643 -0.000095 0.000499 -0.000206 0.000169 0.001472 2 C -0.001028 -0.000114 0.000967 0.008922 -0.002092 0.002145 3 H 0.000049 -0.000046 0.000036 -0.001983 0.000040 -0.000058 4 H -0.000083 0.000073 -0.000032 0.005205 -0.000397 -0.000442 5 C 0.002004 0.000470 -0.002753 -0.020209 0.017620 -0.007234 6 H 0.000406 -0.000198 -0.000761 -0.005722 -0.004817 -0.000910 7 C -0.006157 -0.000305 0.008983 -0.014872 0.007918 0.008259 8 H -0.001690 0.000105 0.001369 0.018815 -0.018123 0.005376 9 C 0.006427 0.000234 -0.008138 -0.003839 0.005877 -0.011231 10 H -0.000065 -0.000506 -0.001439 -0.001910 0.000846 -0.004292 11 H -0.000209 0.000206 0.000538 0.000995 -0.000230 0.001611 12 C 0.000329 -0.000134 0.000244 -0.000160 -0.000058 0.000309 13 H -0.000794 -0.000505 0.001665 -0.000263 0.000156 0.000228 14 H -0.000505 0.001136 -0.000099 -0.000036 0.000240 -0.000045 15 H 0.001665 -0.000099 -0.001214 0.000105 0.000034 -0.000027 16 O -0.000263 -0.000036 0.000105 0.464431 -0.166390 0.006431 17 O 0.000156 0.000240 0.000034 -0.166390 0.865037 -0.001956 18 O 0.000228 -0.000045 -0.000027 0.006431 -0.001956 0.004508 19 O -0.000079 -0.000004 0.000053 -0.001337 0.000673 -0.000725 20 H 0.000029 -0.000030 0.000009 0.001152 -0.000224 0.000058 19 20 1 H -0.000090 0.000091 2 C -0.000004 0.000474 3 H -0.000001 -0.000011 4 H -0.000017 -0.000006 5 C -0.000079 -0.002007 6 H 0.000290 -0.000241 7 C -0.000957 0.002428 8 H -0.001354 0.000777 9 C 0.002160 -0.001582 10 H 0.000871 -0.000239 11 H -0.000273 -0.000076 12 C -0.000069 0.000083 13 H -0.000079 0.000029 14 H -0.000004 -0.000030 15 H 0.000053 0.000009 16 O -0.001337 0.001152 17 O 0.000673 -0.000224 18 O -0.000725 0.000058 19 O 0.000843 -0.000282 20 H -0.000282 0.000051 Mulliken charges and spin densities: 1 2 1 H 0.306698 -0.000420 2 C -1.027736 0.006826 3 H 0.260081 -0.001323 4 H 0.203606 0.001138 5 C 0.546084 -0.015902 6 H 0.375188 0.000232 7 C 0.637405 0.015219 8 H 0.326259 -0.004375 9 C -0.532246 -0.000195 10 H 0.263231 0.001525 11 H 0.212684 0.000978 12 C -0.983115 -0.000860 13 H 0.326937 -0.000224 14 H 0.269968 0.000346 15 H 0.207707 0.000039 16 O -0.281314 0.289127 17 O -0.398487 0.704322 18 O -0.547340 0.003476 19 O -0.334308 -0.000381 20 H 0.168697 0.000454 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.257351 0.006220 5 C 0.921272 -0.015670 7 C 0.963664 0.010844 9 C -0.056330 0.002307 12 C -0.178502 -0.000698 16 O -0.281314 0.289127 17 O -0.398487 0.704322 18 O -0.547340 0.003476 19 O -0.165611 0.000073 Electronic spatial extent (au): = 1345.3857 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.2978 Y= -1.3302 Z= 0.6315 Tot= 1.9628 Quadrupole moment (field-independent basis, Debye-Ang): XX= -60.4676 YY= -50.5477 ZZ= -55.1353 XY= 1.2772 XZ= 4.8745 YZ= -4.4982 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.0841 YY= 4.8358 ZZ= 0.2483 XY= 1.2772 XZ= 4.8745 YZ= -4.4982 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.5970 YYY= 29.4058 ZZZ= 0.1219 XYY= 7.4790 XXY= -4.9446 XXZ= 7.0042 XZZ= -1.2731 YZZ= 6.0281 YYZ= -11.1797 XYZ= 1.6657 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -791.4244 YYYY= -493.9764 ZZZZ= -349.4608 XXXY= -7.9687 XXXZ= 8.3346 YYYX= -14.6727 YYYZ= -33.0419 ZZZX= -1.2703 ZZZY= -4.3139 XXYY= -226.6298 XXZZ= -196.7736 YYZZ= -145.6031 XXYZ= -2.5167 YYXZ= 2.7423 ZZXY= -5.1513 N-N= 5.057217244355D+02 E-N=-2.178287787569D+03 KE= 4.950165884502D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) -0.00033 -1.49488 -0.53341 -0.49864 2 C(13) 0.00002 0.01832 0.00654 0.00611 3 H(1) -0.00014 -0.62132 -0.22170 -0.20725 4 H(1) -0.00007 -0.33242 -0.11862 -0.11088 5 C(13) -0.01067 -11.99778 -4.28111 -4.00203 6 H(1) 0.00340 15.19607 5.42233 5.06886 7 C(13) 0.00302 3.40051 1.21339 1.13429 8 H(1) -0.00029 -1.28684 -0.45918 -0.42924 9 C(13) -0.00088 -0.98755 -0.35238 -0.32941 10 H(1) 0.00047 2.11610 0.75508 0.70586 11 H(1) 0.00019 0.87091 0.31076 0.29050 12 C(13) 0.00005 0.05239 0.01869 0.01747 13 H(1) 0.00006 0.28635 0.10218 0.09552 14 H(1) -0.00001 -0.05463 -0.01949 -0.01822 15 H(1) 0.00004 0.15855 0.05657 0.05289 16 O(17) 0.04013 -24.32863 -8.68106 -8.11516 17 O(17) 0.03929 -23.81780 -8.49878 -7.94476 18 O(17) 0.00004 -0.02348 -0.00838 -0.00783 19 O(17) 0.00096 -0.58277 -0.20795 -0.19439 20 H(1) 0.00004 0.17275 0.06164 0.05762 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.000775 -0.001574 0.002349 2 Atom -0.003033 -0.004564 0.007597 3 Atom -0.003030 -0.003920 0.006950 4 Atom -0.004544 -0.002575 0.007118 5 Atom 0.007431 -0.008885 0.001454 6 Atom 0.000541 0.003288 -0.003829 7 Atom 0.016139 -0.011622 -0.004517 8 Atom 0.016205 -0.010075 -0.006130 9 Atom 0.003687 -0.002189 -0.001498 10 Atom 0.002654 -0.001339 -0.001314 11 Atom 0.001790 -0.001350 -0.000440 12 Atom 0.002432 -0.000673 -0.001759 13 Atom 0.001340 0.000320 -0.001660 14 Atom 0.002569 -0.000870 -0.001699 15 Atom 0.001228 -0.000372 -0.000856 16 Atom -0.121750 0.924327 -0.802577 17 Atom -0.192064 1.614719 -1.422656 18 Atom 0.008804 -0.005838 -0.002967 19 Atom 0.000697 0.001691 -0.002388 20 Atom 0.000931 0.001122 -0.002053 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.001073 -0.002868 -0.001820 2 Atom 0.000698 -0.006430 -0.001884 3 Atom -0.000454 -0.003532 0.001018 4 Atom 0.000150 -0.000525 -0.004919 5 Atom 0.008227 -0.010564 -0.005697 6 Atom 0.012762 -0.006543 -0.007747 7 Atom -0.011115 0.010246 -0.009121 8 Atom -0.002387 -0.000982 0.000077 9 Atom 0.000631 -0.001003 -0.000168 10 Atom -0.000024 -0.000756 -0.000005 11 Atom 0.000801 -0.002031 -0.000486 12 Atom 0.001726 -0.000393 -0.000183 13 Atom 0.002514 -0.000686 -0.000606 14 Atom 0.002088 0.000662 0.000348 15 Atom 0.001036 -0.000240 -0.000107 16 Atom -1.070682 0.168170 -0.323772 17 Atom -1.993826 0.362553 -0.554602 18 Atom -0.002952 -0.009065 0.000471 19 Atom -0.002942 -0.000794 -0.000105 20 Atom -0.003226 -0.000491 0.000377 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0025 -1.323 -0.472 -0.441 0.8542 0.0307 0.5190 1 H(1) Bbb -0.0023 -1.216 -0.434 -0.406 -0.1894 0.9481 0.2555 Bcc 0.0048 2.538 0.906 0.847 -0.4842 -0.3166 0.8157 Baa -0.0061 -0.816 -0.291 -0.272 0.8899 0.1324 0.4365 2 C(13) Bbb -0.0048 -0.644 -0.230 -0.215 -0.1750 0.9828 0.0586 Bcc 0.0109 1.460 0.521 0.487 -0.4213 -0.1286 0.8978 Baa -0.0042 -2.256 -0.805 -0.752 0.8306 0.5133 0.2157 3 H(1) Bbb -0.0039 -2.106 -0.751 -0.702 -0.4673 0.8533 -0.2312 Bcc 0.0082 4.362 1.556 1.455 -0.3027 0.0912 0.9487 Baa -0.0047 -2.493 -0.890 -0.832 0.5165 0.7819 0.3492 4 H(1) Bbb -0.0045 -2.415 -0.862 -0.806 0.8554 -0.4898 -0.1683 Bcc 0.0092 4.908 1.751 1.637 -0.0395 -0.3856 0.9218 Baa -0.0125 -1.677 -0.598 -0.559 -0.3082 0.9394 0.1503 5 C(13) Bbb -0.0065 -0.874 -0.312 -0.291 0.5800 0.0603 0.8124 Bcc 0.0190 2.550 0.910 0.851 0.7541 0.3375 -0.5634 Baa -0.0110 -5.844 -2.085 -1.949 0.7139 -0.6933 -0.0982 6 H(1) Bbb -0.0083 -4.406 -1.572 -1.470 0.3464 0.2278 0.9100 Bcc 0.0192 10.250 3.657 3.419 0.6085 0.6837 -0.4027 Baa -0.0183 -2.462 -0.878 -0.821 0.1411 0.8712 0.4701 7 C(13) Bbb -0.0072 -0.963 -0.344 -0.321 -0.5101 -0.3430 0.7888 Bcc 0.0255 3.425 1.222 1.142 0.8484 -0.3511 0.3960 Baa -0.0103 -5.490 -1.959 -1.831 0.0898 0.9960 0.0027 8 H(1) Bbb -0.0062 -3.294 -1.175 -1.099 0.0431 -0.0066 0.9990 Bcc 0.0165 8.784 3.134 2.930 0.9950 -0.0896 -0.0435 Baa -0.0023 -0.304 -0.108 -0.101 -0.0877 0.9908 0.1027 9 C(13) Bbb -0.0017 -0.226 -0.080 -0.075 0.1926 -0.0843 0.9777 Bcc 0.0039 0.529 0.189 0.176 0.9774 0.1055 -0.1834 Baa -0.0015 -0.776 -0.277 -0.259 0.1809 0.0780 0.9804 10 H(1) Bbb -0.0013 -0.714 -0.255 -0.238 -0.0087 0.9969 -0.0777 Bcc 0.0028 1.490 0.532 0.497 0.9835 -0.0055 -0.1810 Baa -0.0016 -0.877 -0.313 -0.292 0.4891 0.1006 0.8664 11 H(1) Bbb -0.0015 -0.823 -0.294 -0.274 -0.2254 0.9742 0.0141 Bcc 0.0032 1.700 0.607 0.567 0.8426 0.2022 -0.4991 Baa -0.0018 -0.241 -0.086 -0.080 0.0706 0.0536 0.9961 12 C(13) Bbb -0.0014 -0.193 -0.069 -0.065 -0.4085 0.9125 -0.0201 Bcc 0.0032 0.435 0.155 0.145 0.9100 0.4055 -0.0863 Baa -0.0018 -0.978 -0.349 -0.326 -0.0825 0.3580 0.9301 13 H(1) Bbb -0.0017 -0.920 -0.328 -0.307 -0.6425 0.6943 -0.3242 Bcc 0.0036 1.897 0.677 0.633 0.7618 0.6243 -0.1727 Baa -0.0019 -0.998 -0.356 -0.333 -0.3340 0.8434 -0.4209 14 H(1) Bbb -0.0018 -0.954 -0.341 -0.318 -0.2947 0.3307 0.8965 Bcc 0.0037 1.952 0.697 0.651 0.8953 0.4234 0.1381 Baa -0.0009 -0.476 -0.170 -0.159 0.3625 -0.5706 0.7369 15 H(1) Bbb -0.0009 -0.465 -0.166 -0.155 -0.2660 0.6945 0.6685 Bcc 0.0018 0.941 0.336 0.314 0.8932 0.4384 -0.1000 Baa -0.8672 62.748 22.390 20.930 0.2226 0.3006 0.9274 16 O(17) Bbb -0.7797 56.421 20.132 18.820 0.8231 0.4518 -0.3440 Bcc 1.6469 -119.169 -42.522 -39.750 -0.5224 0.8399 -0.1469 Baa -1.5223 110.153 39.305 36.743 -0.1572 0.0742 0.9848 17 O(17) Bbb -1.4772 106.891 38.142 35.655 0.8294 0.5512 0.0909 Bcc 2.9995 -217.045 -77.447 -72.398 -0.5360 0.8311 -0.1482 Baa -0.0083 0.604 0.216 0.202 0.4796 0.4190 0.7710 18 O(17) Bbb -0.0058 0.418 0.149 0.139 -0.0876 0.8971 -0.4331 Bcc 0.0141 -1.022 -0.365 -0.341 0.8731 -0.1401 -0.4669 Baa -0.0028 0.206 0.073 0.069 0.4440 0.3075 0.8416 19 O(17) Bbb -0.0014 0.098 0.035 0.033 0.6169 0.5762 -0.5361 Bcc 0.0042 -0.304 -0.109 -0.102 -0.6498 0.7572 0.0661 Baa -0.0023 -1.204 -0.430 -0.402 0.6449 0.5575 0.5228 20 H(1) Bbb -0.0021 -1.097 -0.392 -0.366 -0.3195 -0.4248 0.8471 Bcc 0.0043 2.301 0.821 0.768 -0.6943 0.7133 0.0958 --------------------------------------------------------------------------------- 1\1\GINC-NODE235\FOpt\UwB97XD\Aug-CC-pVTZ\C5H11O4(2)\ROOT\14-Nov-2017\ 0\\# opt freq int=ultrafine wb97xd/aug-cc-pvtz\\Titel\\0,2\H,0.3042754 748,-1.0077205506,2.3323724389\C,1.1104253798,-0.4957503983,1.80968848 81\H,1.1587864822,0.5285605667,2.1720610078\H,2.0451231017,-1.00179095 74,2.0433484211\C,0.85883274,-0.5320578041,0.3188120364\H,0.8669788102 ,-1.5530998896,-0.0599817748\C,-0.4233827092,0.1426231433,-0.152645026 2\H,-0.3550636758,0.241735201,-1.2404364716\C,-1.6910930054,-0.6213610 6,0.2107926729\H,-2.5294319925,0.0146296428,-0.0717928119\H,-1.7434000 514,-0.7406811907,1.2945926207\C,-1.8162662615,-1.9710422051,-0.486415 2644\H,-1.0779335753,-2.6902638772,-0.1306736072\H,-1.6883864698,-1.86 94395496,-1.565255887\H,-2.8002371379,-2.4021599486,-0.3080892793\O,2. 0076188083,0.1250261432,-0.2974265744\O,2.0720749666,-0.1015251724,-1. 5751229419\O,-0.412628716,1.4409715176,0.4286180606\O,-1.3778502121,2. 2362851609,-0.2468515955\H,-0.8120129566,2.797582228,-0.7873655122\\Ve rsion=EM64L-G09RevD.01\State=2-A\HF=-497.8622048\S2=0.754621\S2-1=0.\S 2A=0.750014\RMSD=3.031e-09\RMSF=2.272e-05\Dipole=-0.4929995,-0.5199906 ,0.2879018\Quadrupole=-3.6410235,3.279029,0.3619945,0.9076081,3.744427 3,-3.4538256\PG=C01 [X(C5H11O4)]\\@ STEINBACH'S GUIDELINES FOR SYSTEMS PROGRAMMING: NEVER TEST FOR AN ERROR CONDITION YOU DON'T KNOW HOW TO HANDLE. Job cpu time: 2 days 22 hours 17 minutes 18.4 seconds. File lengths (MBytes): RWF= 472 Int= 0 D2E= 0 Chk= 39 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 14 20:37:09 2017. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/Aug-CC-pVTZ Fr eq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=16,6=1,7=10,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-58,75=-5,116=2,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "23-hp-rs-avtz-16ooh-p06.chk" ----- Titel ----- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. H,0,0.3042754748,-1.0077205506,2.3323724389 C,0,1.1104253798,-0.4957503983,1.8096884881 H,0,1.1587864822,0.5285605667,2.1720610078 H,0,2.0451231017,-1.0017909574,2.0433484211 C,0,0.85883274,-0.5320578041,0.3188120364 H,0,0.8669788102,-1.5530998896,-0.0599817748 C,0,-0.4233827092,0.1426231433,-0.1526450262 H,0,-0.3550636758,0.241735201,-1.2404364716 C,0,-1.6910930054,-0.62136106,0.2107926729 H,0,-2.5294319925,0.0146296428,-0.0717928119 H,0,-1.7434000514,-0.7406811907,1.2945926207 C,0,-1.8162662615,-1.9710422051,-0.4864152644 H,0,-1.0779335753,-2.6902638772,-0.1306736072 H,0,-1.6883864698,-1.8694395496,-1.565255887 H,0,-2.8002371379,-2.4021599486,-0.3080892793 O,0,2.0076188083,0.1250261432,-0.2974265744 O,0,2.0720749666,-0.1015251724,-1.5751229419 O,0,-0.412628716,1.4409715176,0.4286180606 O,0,-1.3778502121,2.2362851609,-0.2468515955 H,0,-0.8120129566,2.797582228,-0.7873655122 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0887 calculate D2E/DX2 analytically ! ! R2 R(2,3) 1.0876 calculate D2E/DX2 analytically ! ! R3 R(2,4) 1.0883 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.5124 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.0891 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.5237 calculate D2E/DX2 analytically ! ! R7 R(5,16) 1.4599 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0944 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.5241 calculate D2E/DX2 analytically ! ! R10 R(7,18) 1.4226 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.0896 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.0916 calculate D2E/DX2 analytically ! ! R13 R(9,12) 1.5243 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.0904 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.0911 calculate D2E/DX2 analytically ! ! R16 R(12,15) 1.089 calculate D2E/DX2 analytically ! ! R17 R(16,17) 1.2992 calculate D2E/DX2 analytically ! ! R18 R(18,19) 1.4214 calculate D2E/DX2 analytically ! ! R19 R(19,20) 0.963 calculate D2E/DX2 analytically ! ! A1 A(1,2,3) 108.4132 calculate D2E/DX2 analytically ! ! A2 A(1,2,4) 108.3149 calculate D2E/DX2 analytically ! ! A3 A(1,2,5) 109.8044 calculate D2E/DX2 analytically ! ! A4 A(3,2,4) 109.1601 calculate D2E/DX2 analytically ! ! A5 A(3,2,5) 111.0052 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 110.0823 calculate D2E/DX2 analytically ! ! A7 A(2,5,6) 111.3539 calculate D2E/DX2 analytically ! ! A8 A(2,5,7) 115.7461 calculate D2E/DX2 analytically ! ! A9 A(2,5,16) 105.9264 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 108.2893 calculate D2E/DX2 analytically ! ! A11 A(6,5,16) 105.6213 calculate D2E/DX2 analytically ! ! A12 A(7,5,16) 109.4081 calculate D2E/DX2 analytically ! ! A13 A(5,7,8) 107.1644 calculate D2E/DX2 analytically ! ! A14 A(5,7,9) 113.8425 calculate D2E/DX2 analytically ! ! A15 A(5,7,18) 105.7443 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 109.532 calculate D2E/DX2 analytically ! ! A17 A(8,7,18) 108.8444 calculate D2E/DX2 analytically ! ! A18 A(9,7,18) 111.4909 calculate D2E/DX2 analytically ! ! A19 A(7,9,10) 106.5917 calculate D2E/DX2 analytically ! ! A20 A(7,9,11) 109.3542 calculate D2E/DX2 analytically ! ! A21 A(7,9,12) 113.7714 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 106.5252 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 109.5748 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 110.6962 calculate D2E/DX2 analytically ! ! A25 A(9,12,13) 112.2849 calculate D2E/DX2 analytically ! ! A26 A(9,12,14) 111.1109 calculate D2E/DX2 analytically ! ! A27 A(9,12,15) 110.478 calculate D2E/DX2 analytically ! ! A28 A(13,12,14) 107.7362 calculate D2E/DX2 analytically ! ! A29 A(13,12,15) 107.2941 calculate D2E/DX2 analytically ! ! A30 A(14,12,15) 107.7385 calculate D2E/DX2 analytically ! ! A31 A(5,16,17) 112.0662 calculate D2E/DX2 analytically ! ! A32 A(7,18,19) 108.1412 calculate D2E/DX2 analytically ! ! A33 A(18,19,20) 101.1776 calculate D2E/DX2 analytically ! ! D1 D(1,2,5,6) -63.4451 calculate D2E/DX2 analytically ! ! D2 D(1,2,5,7) 60.7929 calculate D2E/DX2 analytically ! ! D3 D(1,2,5,16) -177.7902 calculate D2E/DX2 analytically ! ! D4 D(3,2,5,6) 176.6942 calculate D2E/DX2 analytically ! ! D5 D(3,2,5,7) -59.0678 calculate D2E/DX2 analytically ! ! D6 D(3,2,5,16) 62.349 calculate D2E/DX2 analytically ! ! D7 D(4,2,5,6) 55.7162 calculate D2E/DX2 analytically ! ! D8 D(4,2,5,7) 179.9542 calculate D2E/DX2 analytically ! ! D9 D(4,2,5,16) -58.6289 calculate D2E/DX2 analytically ! ! D10 D(2,5,7,8) 167.1451 calculate D2E/DX2 analytically ! ! D11 D(2,5,7,9) -71.5851 calculate D2E/DX2 analytically ! ! D12 D(2,5,7,18) 51.149 calculate D2E/DX2 analytically ! ! D13 D(6,5,7,8) -67.0406 calculate D2E/DX2 analytically ! ! D14 D(6,5,7,9) 54.2293 calculate D2E/DX2 analytically ! ! D15 D(6,5,7,18) 176.9633 calculate D2E/DX2 analytically ! ! D16 D(16,5,7,8) 47.6132 calculate D2E/DX2 analytically ! ! D17 D(16,5,7,9) 168.8831 calculate D2E/DX2 analytically ! ! D18 D(16,5,7,18) -68.3829 calculate D2E/DX2 analytically ! ! D19 D(2,5,16,17) 165.3706 calculate D2E/DX2 analytically ! ! D20 D(6,5,16,17) 47.1431 calculate D2E/DX2 analytically ! ! D21 D(7,5,16,17) -69.2158 calculate D2E/DX2 analytically ! ! D22 D(5,7,9,10) 173.4143 calculate D2E/DX2 analytically ! ! D23 D(5,7,9,11) 58.6283 calculate D2E/DX2 analytically ! ! D24 D(5,7,9,12) -65.706 calculate D2E/DX2 analytically ! ! D25 D(8,7,9,10) -66.6434 calculate D2E/DX2 analytically ! ! D26 D(8,7,9,11) 178.5706 calculate D2E/DX2 analytically ! ! D27 D(8,7,9,12) 54.2363 calculate D2E/DX2 analytically ! ! D28 D(18,7,9,10) 53.8875 calculate D2E/DX2 analytically ! ! D29 D(18,7,9,11) -60.8986 calculate D2E/DX2 analytically ! ! D30 D(18,7,9,12) 174.7672 calculate D2E/DX2 analytically ! ! D31 D(5,7,18,19) 164.5908 calculate D2E/DX2 analytically ! ! D32 D(8,7,18,19) 49.7435 calculate D2E/DX2 analytically ! ! D33 D(9,7,18,19) -71.19 calculate D2E/DX2 analytically ! ! D34 D(7,9,12,13) 68.6974 calculate D2E/DX2 analytically ! ! D35 D(7,9,12,14) -52.0422 calculate D2E/DX2 analytically ! ! D36 D(7,9,12,15) -171.5674 calculate D2E/DX2 analytically ! ! D37 D(10,9,12,13) -172.1077 calculate D2E/DX2 analytically ! ! D38 D(10,9,12,14) 67.1527 calculate D2E/DX2 analytically ! ! D39 D(10,9,12,15) -52.3726 calculate D2E/DX2 analytically ! ! D40 D(11,9,12,13) -54.9109 calculate D2E/DX2 analytically ! ! D41 D(11,9,12,14) -175.6505 calculate D2E/DX2 analytically ! ! D42 D(11,9,12,15) 64.8242 calculate D2E/DX2 analytically ! ! D43 D(7,18,19,20) -105.3452 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.304275 -1.007721 2.332372 2 6 0 1.110425 -0.495750 1.809688 3 1 0 1.158786 0.528561 2.172061 4 1 0 2.045123 -1.001791 2.043348 5 6 0 0.858833 -0.532058 0.318812 6 1 0 0.866979 -1.553100 -0.059982 7 6 0 -0.423383 0.142623 -0.152645 8 1 0 -0.355064 0.241735 -1.240436 9 6 0 -1.691093 -0.621361 0.210793 10 1 0 -2.529432 0.014630 -0.071793 11 1 0 -1.743400 -0.740681 1.294593 12 6 0 -1.816266 -1.971042 -0.486415 13 1 0 -1.077934 -2.690264 -0.130674 14 1 0 -1.688386 -1.869440 -1.565256 15 1 0 -2.800237 -2.402160 -0.308089 16 8 0 2.007619 0.125026 -0.297427 17 8 0 2.072075 -0.101525 -1.575123 18 8 0 -0.412629 1.440972 0.428618 19 8 0 -1.377850 2.236285 -0.246852 20 1 0 -0.812013 2.797582 -0.787366 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088664 0.000000 3 H 1.765233 1.087596 0.000000 4 H 1.764687 1.088271 1.773171 0.000000 5 C 2.142012 1.512392 2.156250 2.145218 0.000000 6 H 2.517426 2.161694 3.066020 2.473047 1.089072 7 C 2.833388 2.571156 2.838391 3.496511 1.523661 8 H 3.841983 3.463352 3.744216 4.253293 2.122158 9 C 2.938004 3.228119 3.645642 4.178791 2.553775 10 H 3.854233 4.129046 4.347638 5.141351 3.454240 11 H 2.311119 2.910264 3.286885 3.870623 2.786985 12 C 3.656535 4.001762 4.708126 4.716935 3.142487 13 H 3.287560 3.656475 4.546024 4.163027 2.934443 14 H 4.461476 4.594629 5.274878 5.264402 3.438986 15 H 4.307493 4.838663 5.514901 5.564873 4.156811 16 O 3.331717 2.372816 2.642295 2.598144 1.459869 17 O 4.383472 3.540781 3.908004 3.728879 2.290045 18 O 3.183445 2.824525 2.518220 3.822955 2.349791 19 O 4.472753 4.229053 3.898973 5.238979 3.603672 20 H 5.045710 4.613729 4.217904 5.532757 3.886111 6 7 8 9 10 6 H 0.000000 7 C 2.132861 0.000000 8 H 2.471496 1.094432 0.000000 9 C 2.735907 1.524089 2.153132 0.000000 10 H 3.740792 2.111484 2.478948 1.089565 0.000000 11 H 3.051061 2.148760 3.052702 1.091602 1.747956 12 C 2.748877 2.553254 2.756818 1.524272 2.150212 13 H 2.254068 2.907605 3.217256 2.184702 3.070303 14 H 2.982585 2.764797 2.517998 2.170727 2.547058 15 H 3.772391 3.485616 3.719990 2.161177 2.443367 16 O 2.042926 2.435373 2.546597 3.807342 4.543999 17 O 2.419706 2.882770 2.474034 4.197756 4.842247 18 O 3.292505 1.422565 2.056022 2.436213 2.601099 19 O 4.408358 2.302890 2.451843 2.910962 2.508493 20 H 4.719802 2.757301 2.635608 3.668552 3.347596 11 12 13 14 15 11 H 0.000000 12 C 2.165892 0.000000 13 H 2.505015 1.090398 0.000000 14 H 3.075037 1.091134 1.761940 0.000000 15 H 2.538898 1.088973 1.755224 1.760815 0.000000 16 O 4.165827 4.364781 4.180227 4.386997 5.431598 17 O 4.816808 4.449671 4.325570 4.155321 5.535135 18 O 2.698235 3.801226 4.221675 4.069633 4.584002 19 O 3.372240 4.236886 4.937037 4.323378 4.852021 20 H 4.209672 4.882507 5.533391 4.811885 5.587491 16 17 18 19 20 16 O 0.000000 17 O 1.299226 0.000000 18 O 2.848939 3.545141 0.000000 19 O 3.990160 4.373974 1.421420 0.000000 20 H 3.915727 4.164535 1.865078 0.963006 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.226589 -1.148326 2.277191 2 6 0 1.055827 -0.627654 1.801320 3 1 0 1.116344 0.375119 2.218034 4 1 0 1.973808 -1.165522 2.030106 5 6 0 0.840515 -0.580853 0.305064 6 1 0 0.836950 -1.580746 -0.126536 7 6 0 -0.415435 0.145370 -0.160481 8 1 0 -0.318182 0.299401 -1.239646 9 6 0 -1.707256 -0.608518 0.132262 10 1 0 -2.525034 0.059527 -0.136266 11 1 0 -1.788824 -0.782868 1.206759 12 6 0 -1.842977 -1.917045 -0.637637 13 1 0 -1.128683 -2.669801 -0.302810 14 1 0 -1.686364 -1.762299 -1.706327 15 1 0 -2.839751 -2.335188 -0.505508 16 8 0 2.017523 0.082059 -0.248486 17 8 0 2.108891 -0.079094 -1.534437 18 8 0 -0.392265 1.411183 0.488264 19 8 0 -1.323845 2.261510 -0.167126 20 1 0 -0.733335 2.837624 -0.663888 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6353869 1.2486906 1.0185707 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 505.7339511878 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 = 505.7217244355 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.83D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-p06.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.862204756 A.U. after 1 cycles NFock= 1 Conv=0.19D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 667 NBasis= 667 NAE= 37 NBE= 36 NFC= 0 NFV= 0 NROrb= 667 NOA= 37 NOB= 36 NVA= 630 NVB= 631 **** Warning!!: The largest alpha MO coefficient is 0.98190412D+02 **** Warning!!: The largest beta MO coefficient is 0.98757364D+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= 6.38D+01 1.47D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 7.31D-14 1.59D-09 XBig12= 1.03D+01 3.49D-01. 60 vectors produced by pass 2 Test12= 7.31D-14 1.59D-09 XBig12= 6.99D-01 1.83D-01. 60 vectors produced by pass 3 Test12= 7.31D-14 1.59D-09 XBig12= 1.55D-02 1.96D-02. 60 vectors produced by pass 4 Test12= 7.31D-14 1.59D-09 XBig12= 2.20D-04 1.33D-03. 60 vectors produced by pass 5 Test12= 7.31D-14 1.59D-09 XBig12= 2.18D-06 1.18D-04. 60 vectors produced by pass 6 Test12= 7.31D-14 1.59D-09 XBig12= 2.24D-08 1.05D-05. 42 vectors produced by pass 7 Test12= 7.31D-14 1.59D-09 XBig12= 2.52D-10 1.22D-06. 5 vectors produced by pass 8 Test12= 7.31D-14 1.59D-09 XBig12= 2.83D-12 1.20D-07. 3 vectors produced by pass 9 Test12= 7.31D-14 1.59D-09 XBig12= 3.94D-14 1.37D-08. 1 vectors produced by pass 10 Test12= 7.31D-14 1.59D-09 XBig12= 5.14D-15 4.67D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 471 with 63 vectors. Isotropic polarizability for W= 0.000000 82.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.37535 -19.32398 -19.32048 -19.31822 -10.36379 Alpha occ. eigenvalues -- -10.35319 -10.29350 -10.29297 -10.28662 -1.31130 Alpha occ. eigenvalues -- -1.24659 -1.03625 -0.98653 -0.89814 -0.85168 Alpha occ. eigenvalues -- -0.79319 -0.73712 -0.68690 -0.63889 -0.62709 Alpha occ. eigenvalues -- -0.60794 -0.59111 -0.57395 -0.54760 -0.53660 Alpha occ. eigenvalues -- -0.52318 -0.50094 -0.49477 -0.47681 -0.46681 Alpha occ. eigenvalues -- -0.45499 -0.44758 -0.42649 -0.39423 -0.37059 Alpha occ. eigenvalues -- -0.36530 -0.36352 Alpha virt. eigenvalues -- 0.02919 0.03440 0.03764 0.04142 0.05415 Alpha virt. eigenvalues -- 0.05756 0.05770 0.06265 0.06859 0.07773 Alpha virt. eigenvalues -- 0.08480 0.09540 0.10782 0.10949 0.11147 Alpha virt. eigenvalues -- 0.11589 0.11847 0.12309 0.12770 0.13041 Alpha virt. eigenvalues -- 0.13518 0.14074 0.14207 0.15021 0.15349 Alpha virt. eigenvalues -- 0.15794 0.15994 0.16444 0.17161 0.17339 Alpha virt. eigenvalues -- 0.18414 0.18879 0.19419 0.20424 0.20649 Alpha virt. eigenvalues -- 0.20911 0.21348 0.21672 0.22273 0.23111 Alpha virt. eigenvalues -- 0.23584 0.24178 0.24950 0.25644 0.26303 Alpha virt. eigenvalues -- 0.26824 0.26937 0.27549 0.27743 0.28268 Alpha virt. eigenvalues -- 0.28595 0.29021 0.29487 0.29867 0.30096 Alpha virt. eigenvalues -- 0.30970 0.31214 0.32197 0.32833 0.33415 Alpha virt. eigenvalues -- 0.33487 0.34230 0.34933 0.35161 0.35616 Alpha virt. eigenvalues -- 0.35998 0.36611 0.37010 0.37383 0.37754 Alpha virt. eigenvalues -- 0.38649 0.38973 0.39479 0.39916 0.40247 Alpha virt. eigenvalues -- 0.40857 0.41238 0.41533 0.42089 0.42315 Alpha virt. eigenvalues -- 0.42646 0.43381 0.44689 0.44818 0.45528 Alpha virt. eigenvalues -- 0.45606 0.46149 0.46519 0.47399 0.47635 Alpha virt. eigenvalues -- 0.48213 0.48391 0.48991 0.49266 0.49798 Alpha virt. eigenvalues -- 0.50154 0.50927 0.52100 0.52589 0.53048 Alpha virt. eigenvalues -- 0.53780 0.54229 0.55136 0.55804 0.56231 Alpha virt. eigenvalues -- 0.56463 0.56977 0.57802 0.58242 0.58962 Alpha virt. eigenvalues -- 0.59524 0.59728 0.60686 0.62110 0.62182 Alpha virt. eigenvalues -- 0.63375 0.63643 0.64204 0.64753 0.65004 Alpha virt. eigenvalues -- 0.66309 0.67766 0.68247 0.68689 0.68930 Alpha virt. eigenvalues -- 0.69474 0.70238 0.71222 0.72054 0.72534 Alpha virt. eigenvalues -- 0.74603 0.74986 0.75767 0.76492 0.76930 Alpha virt. eigenvalues -- 0.77913 0.78761 0.79487 0.79860 0.80055 Alpha virt. eigenvalues -- 0.80892 0.81438 0.82476 0.82701 0.83454 Alpha virt. eigenvalues -- 0.83955 0.84302 0.84520 0.85242 0.85786 Alpha virt. eigenvalues -- 0.86378 0.87397 0.88118 0.88359 0.88781 Alpha virt. eigenvalues -- 0.89534 0.90348 0.90502 0.90807 0.91617 Alpha virt. eigenvalues -- 0.92455 0.92796 0.93674 0.94211 0.94471 Alpha virt. eigenvalues -- 0.95059 0.95817 0.96580 0.97625 0.98018 Alpha virt. eigenvalues -- 0.98391 0.99129 0.99410 1.00068 1.01206 Alpha virt. eigenvalues -- 1.01369 1.01913 1.03601 1.03768 1.04375 Alpha virt. eigenvalues -- 1.04628 1.05052 1.06033 1.06644 1.07015 Alpha virt. eigenvalues -- 1.08886 1.09258 1.09523 1.10287 1.11106 Alpha virt. eigenvalues -- 1.11843 1.12869 1.13880 1.14208 1.14931 Alpha virt. eigenvalues -- 1.16227 1.17019 1.17324 1.17849 1.18343 Alpha virt. eigenvalues -- 1.19170 1.20458 1.20771 1.21311 1.21761 Alpha virt. eigenvalues -- 1.22687 1.23814 1.24711 1.25652 1.26637 Alpha virt. eigenvalues -- 1.27469 1.27962 1.29130 1.29267 1.30649 Alpha virt. eigenvalues -- 1.30935 1.31675 1.32375 1.33026 1.34984 Alpha virt. eigenvalues -- 1.35962 1.36567 1.37670 1.39883 1.40251 Alpha virt. eigenvalues -- 1.40830 1.41394 1.41465 1.43260 1.43757 Alpha virt. eigenvalues -- 1.44645 1.45335 1.46451 1.47108 1.47621 Alpha virt. eigenvalues -- 1.48312 1.48663 1.49843 1.50223 1.51169 Alpha virt. eigenvalues -- 1.51764 1.52344 1.53015 1.53229 1.54501 Alpha virt. eigenvalues -- 1.55189 1.55872 1.56620 1.56989 1.57348 Alpha virt. eigenvalues -- 1.58386 1.58966 1.59580 1.60537 1.61206 Alpha virt. eigenvalues -- 1.61580 1.62526 1.62690 1.63999 1.64749 Alpha virt. eigenvalues -- 1.66519 1.66930 1.67566 1.68605 1.69169 Alpha virt. eigenvalues -- 1.69718 1.70231 1.71329 1.72199 1.72487 Alpha virt. eigenvalues -- 1.73067 1.75219 1.75482 1.75692 1.76992 Alpha virt. eigenvalues -- 1.77985 1.79639 1.79979 1.80893 1.81632 Alpha virt. eigenvalues -- 1.82661 1.83332 1.83817 1.84565 1.86215 Alpha virt. eigenvalues -- 1.86833 1.87729 1.89158 1.89930 1.90245 Alpha virt. eigenvalues -- 1.90587 1.91211 1.92499 1.94877 1.95521 Alpha virt. eigenvalues -- 1.96023 1.97971 1.98552 1.99542 2.00358 Alpha virt. eigenvalues -- 2.02766 2.03371 2.03912 2.05637 2.07046 Alpha virt. eigenvalues -- 2.07862 2.08266 2.08777 2.09607 2.10606 Alpha virt. eigenvalues -- 2.11989 2.12917 2.13867 2.14584 2.15349 Alpha virt. eigenvalues -- 2.15800 2.16360 2.17024 2.18511 2.19204 Alpha virt. eigenvalues -- 2.21091 2.21899 2.22912 2.23571 2.24352 Alpha virt. eigenvalues -- 2.24466 2.26299 2.28086 2.29196 2.29526 Alpha virt. eigenvalues -- 2.31092 2.31911 2.33565 2.33977 2.35688 Alpha virt. eigenvalues -- 2.36279 2.38487 2.38886 2.39337 2.41581 Alpha virt. eigenvalues -- 2.42756 2.44147 2.45310 2.46823 2.48843 Alpha virt. eigenvalues -- 2.50112 2.52177 2.52989 2.54633 2.57278 Alpha virt. eigenvalues -- 2.58524 2.59641 2.60383 2.61648 2.62178 Alpha virt. eigenvalues -- 2.66363 2.68280 2.69574 2.71484 2.74231 Alpha virt. eigenvalues -- 2.74750 2.76188 2.77830 2.78914 2.81229 Alpha virt. eigenvalues -- 2.84653 2.86217 2.87248 2.88559 2.89558 Alpha virt. eigenvalues -- 2.92733 2.93668 2.96478 2.98229 2.99095 Alpha virt. eigenvalues -- 3.00789 3.02611 3.04816 3.07028 3.09722 Alpha virt. eigenvalues -- 3.10624 3.14557 3.16629 3.17330 3.20380 Alpha virt. eigenvalues -- 3.22622 3.24133 3.25051 3.26085 3.26947 Alpha virt. eigenvalues -- 3.30016 3.31442 3.31861 3.34419 3.35557 Alpha virt. eigenvalues -- 3.35967 3.38400 3.41280 3.42429 3.42633 Alpha virt. eigenvalues -- 3.44477 3.46743 3.47679 3.49044 3.50120 Alpha virt. eigenvalues -- 3.50381 3.51004 3.52191 3.53033 3.55305 Alpha virt. eigenvalues -- 3.56616 3.58620 3.59835 3.60262 3.61475 Alpha virt. eigenvalues -- 3.63250 3.63897 3.64625 3.66222 3.67151 Alpha virt. eigenvalues -- 3.69517 3.70552 3.71967 3.73014 3.74255 Alpha virt. eigenvalues -- 3.74618 3.76004 3.77900 3.78479 3.79037 Alpha virt. eigenvalues -- 3.80267 3.81710 3.83193 3.83880 3.86473 Alpha virt. eigenvalues -- 3.89084 3.89603 3.91406 3.91920 3.93792 Alpha virt. eigenvalues -- 3.94652 3.95201 3.97780 3.98632 4.00535 Alpha virt. eigenvalues -- 4.00956 4.03215 4.03715 4.05135 4.05969 Alpha virt. eigenvalues -- 4.08205 4.09216 4.10772 4.11040 4.12105 Alpha virt. eigenvalues -- 4.13897 4.15130 4.16900 4.17471 4.18174 Alpha virt. eigenvalues -- 4.21438 4.22428 4.23452 4.24526 4.27485 Alpha virt. eigenvalues -- 4.29259 4.29700 4.29962 4.32697 4.33949 Alpha virt. eigenvalues -- 4.36622 4.37163 4.40824 4.42146 4.42536 Alpha virt. eigenvalues -- 4.44227 4.46426 4.47196 4.49101 4.50512 Alpha virt. eigenvalues -- 4.51142 4.51668 4.55821 4.56184 4.58365 Alpha virt. eigenvalues -- 4.59121 4.61363 4.63030 4.64269 4.66199 Alpha virt. eigenvalues -- 4.66723 4.67734 4.68187 4.69397 4.71875 Alpha virt. eigenvalues -- 4.72609 4.74546 4.76034 4.78818 4.80092 Alpha virt. eigenvalues -- 4.81458 4.82146 4.85144 4.87296 4.88417 Alpha virt. eigenvalues -- 4.89002 4.91802 4.94422 4.95241 4.97427 Alpha virt. eigenvalues -- 4.98033 5.00606 5.03529 5.05331 5.06048 Alpha virt. eigenvalues -- 5.06653 5.07729 5.09620 5.11107 5.12901 Alpha virt. eigenvalues -- 5.14901 5.16315 5.17567 5.19123 5.20873 Alpha virt. eigenvalues -- 5.22036 5.23617 5.24282 5.26262 5.26983 Alpha virt. eigenvalues -- 5.28128 5.30792 5.31815 5.34813 5.36522 Alpha virt. eigenvalues -- 5.39193 5.40775 5.42987 5.44128 5.46696 Alpha virt. eigenvalues -- 5.48121 5.50429 5.54488 5.55838 5.59311 Alpha virt. eigenvalues -- 5.60875 5.63632 5.65747 5.68748 5.72064 Alpha virt. eigenvalues -- 5.73747 5.78748 5.83120 5.84542 5.90895 Alpha virt. eigenvalues -- 5.93430 5.94524 5.95242 5.96609 5.99515 Alpha virt. eigenvalues -- 6.00383 6.02918 6.04070 6.07754 6.09851 Alpha virt. eigenvalues -- 6.16085 6.19495 6.22672 6.24750 6.26269 Alpha virt. eigenvalues -- 6.30786 6.31586 6.32758 6.40578 6.45870 Alpha virt. eigenvalues -- 6.47350 6.48706 6.50657 6.52265 6.53899 Alpha virt. eigenvalues -- 6.55814 6.58755 6.59843 6.63233 6.65988 Alpha virt. eigenvalues -- 6.66694 6.69419 6.70663 6.72944 6.77792 Alpha virt. eigenvalues -- 6.78097 6.80629 6.81551 6.90391 6.91350 Alpha virt. eigenvalues -- 6.93504 6.95596 6.98523 7.02027 7.04716 Alpha virt. eigenvalues -- 7.06423 7.10132 7.14719 7.18400 7.20580 Alpha virt. eigenvalues -- 7.24078 7.26277 7.26960 7.32573 7.35805 Alpha virt. eigenvalues -- 7.40142 7.45560 7.51385 7.65402 7.74291 Alpha virt. eigenvalues -- 7.79793 7.84537 7.98145 8.23852 8.33205 Alpha virt. eigenvalues -- 8.37913 13.53651 15.19791 15.29889 15.70622 Alpha virt. eigenvalues -- 17.30231 17.53051 17.96979 18.22093 18.95539 Beta occ. eigenvalues -- -19.36634 -19.32046 -19.31821 -19.30728 -10.36415 Beta occ. eigenvalues -- -10.35292 -10.29348 -10.29298 -10.28662 -1.28303 Beta occ. eigenvalues -- -1.24634 -1.03401 -0.96124 -0.89448 -0.83983 Beta occ. eigenvalues -- -0.79241 -0.73428 -0.68245 -0.63659 -0.61572 Beta occ. eigenvalues -- -0.58870 -0.57907 -0.56445 -0.53700 -0.53414 Beta occ. eigenvalues -- -0.50016 -0.49490 -0.48725 -0.47643 -0.46204 Beta occ. eigenvalues -- -0.45353 -0.44230 -0.41733 -0.39349 -0.36432 Beta occ. eigenvalues -- -0.35096 Beta virt. eigenvalues -- -0.03409 0.02928 0.03468 0.03763 0.04188 Beta virt. eigenvalues -- 0.05418 0.05766 0.05796 0.06355 0.06902 Beta virt. eigenvalues -- 0.07812 0.08544 0.09610 0.10816 0.10990 Beta virt. eigenvalues -- 0.11133 0.11626 0.11867 0.12325 0.12785 Beta virt. eigenvalues -- 0.13069 0.13579 0.14215 0.14271 0.15062 Beta virt. eigenvalues -- 0.15423 0.15829 0.16213 0.16474 0.17173 Beta virt. eigenvalues -- 0.17394 0.18464 0.18916 0.19443 0.20499 Beta virt. eigenvalues -- 0.20814 0.21048 0.21479 0.21827 0.22359 Beta virt. eigenvalues -- 0.23554 0.23951 0.24221 0.24987 0.25865 Beta virt. eigenvalues -- 0.26400 0.26915 0.27030 0.27681 0.27915 Beta virt. eigenvalues -- 0.28352 0.28747 0.29208 0.29554 0.29992 Beta virt. eigenvalues -- 0.30190 0.31020 0.31264 0.32211 0.32936 Beta virt. eigenvalues -- 0.33405 0.33566 0.34285 0.34968 0.35191 Beta virt. eigenvalues -- 0.35629 0.36011 0.36630 0.37071 0.37400 Beta virt. eigenvalues -- 0.37821 0.38641 0.39008 0.39513 0.39957 Beta virt. eigenvalues -- 0.40288 0.40899 0.41320 0.41568 0.42111 Beta virt. eigenvalues -- 0.42344 0.42669 0.43411 0.44714 0.44849 Beta virt. eigenvalues -- 0.45545 0.45625 0.46215 0.46545 0.47445 Beta virt. eigenvalues -- 0.47673 0.48254 0.48419 0.49047 0.49307 Beta virt. eigenvalues -- 0.49808 0.50164 0.50950 0.52155 0.52610 Beta virt. eigenvalues -- 0.53062 0.53812 0.54276 0.55152 0.55802 Beta virt. eigenvalues -- 0.56295 0.56474 0.57036 0.57830 0.58349 Beta virt. eigenvalues -- 0.58980 0.59543 0.59753 0.60735 0.62144 Beta virt. eigenvalues -- 0.62217 0.63438 0.63763 0.64232 0.64772 Beta virt. eigenvalues -- 0.65062 0.66344 0.67784 0.68381 0.68753 Beta virt. eigenvalues -- 0.68984 0.69559 0.70284 0.71271 0.72106 Beta virt. eigenvalues -- 0.72597 0.74632 0.75069 0.75856 0.76539 Beta virt. eigenvalues -- 0.77246 0.77967 0.78816 0.79563 0.79938 Beta virt. eigenvalues -- 0.80210 0.81069 0.81476 0.82523 0.82911 Beta virt. eigenvalues -- 0.83495 0.83986 0.84427 0.84721 0.85268 Beta virt. eigenvalues -- 0.85838 0.86443 0.87512 0.88178 0.88648 Beta virt. eigenvalues -- 0.88799 0.89607 0.90401 0.90570 0.90874 Beta virt. eigenvalues -- 0.91694 0.92509 0.92821 0.93757 0.94245 Beta virt. eigenvalues -- 0.94505 0.95145 0.95960 0.96694 0.97691 Beta virt. eigenvalues -- 0.98068 0.98529 0.99231 0.99450 1.00100 Beta virt. eigenvalues -- 1.01299 1.01403 1.01954 1.03659 1.03822 Beta virt. eigenvalues -- 1.04561 1.04694 1.05117 1.06153 1.06705 Beta virt. eigenvalues -- 1.07102 1.08928 1.09355 1.09650 1.10355 Beta virt. eigenvalues -- 1.11129 1.11890 1.12882 1.13913 1.14226 Beta virt. eigenvalues -- 1.14995 1.16301 1.17116 1.17341 1.17938 Beta virt. eigenvalues -- 1.18430 1.19298 1.20512 1.20786 1.21337 Beta virt. eigenvalues -- 1.21808 1.22711 1.23864 1.24768 1.25710 Beta virt. eigenvalues -- 1.26655 1.27491 1.27999 1.29218 1.29452 Beta virt. eigenvalues -- 1.30720 1.30980 1.31715 1.32412 1.33112 Beta virt. eigenvalues -- 1.35134 1.35999 1.36664 1.37732 1.39911 Beta virt. eigenvalues -- 1.40314 1.40961 1.41519 1.41594 1.43375 Beta virt. eigenvalues -- 1.43791 1.44701 1.45496 1.46519 1.47329 Beta virt. eigenvalues -- 1.47724 1.48461 1.48711 1.49932 1.50305 Beta virt. eigenvalues -- 1.51285 1.51828 1.52457 1.53113 1.53332 Beta virt. eigenvalues -- 1.54599 1.55223 1.55907 1.56660 1.57024 Beta virt. eigenvalues -- 1.57399 1.58435 1.59101 1.59654 1.60560 Beta virt. eigenvalues -- 1.61287 1.61667 1.62582 1.62783 1.64101 Beta virt. eigenvalues -- 1.64800 1.66592 1.66961 1.67599 1.68637 Beta virt. eigenvalues -- 1.69204 1.69797 1.70255 1.71405 1.72267 Beta virt. eigenvalues -- 1.72582 1.73106 1.75358 1.75538 1.75725 Beta virt. eigenvalues -- 1.77083 1.78022 1.79725 1.80031 1.80956 Beta virt. eigenvalues -- 1.81676 1.82711 1.83399 1.83887 1.84654 Beta virt. eigenvalues -- 1.86274 1.86908 1.87782 1.89239 1.90064 Beta virt. eigenvalues -- 1.90350 1.90782 1.91339 1.92649 1.95119 Beta virt. eigenvalues -- 1.95573 1.96316 1.98048 1.98687 1.99669 Beta virt. eigenvalues -- 2.00464 2.03041 2.03425 2.04142 2.05920 Beta virt. eigenvalues -- 2.07207 2.08363 2.08531 2.09126 2.09931 Beta virt. eigenvalues -- 2.10793 2.12238 2.13220 2.14160 2.14853 Beta virt. eigenvalues -- 2.15610 2.15973 2.16806 2.17125 2.18976 Beta virt. eigenvalues -- 2.19562 2.21575 2.22482 2.23082 2.23993 Beta virt. eigenvalues -- 2.24590 2.24650 2.26618 2.28393 2.29506 Beta virt. eigenvalues -- 2.29923 2.31262 2.32373 2.33817 2.34216 Beta virt. eigenvalues -- 2.35802 2.36519 2.38668 2.39006 2.39507 Beta virt. eigenvalues -- 2.41884 2.42874 2.44556 2.45708 2.46979 Beta virt. eigenvalues -- 2.48939 2.50174 2.52600 2.53232 2.54924 Beta virt. eigenvalues -- 2.57536 2.58832 2.59845 2.60766 2.61835 Beta virt. eigenvalues -- 2.62286 2.66536 2.68363 2.70083 2.71708 Beta virt. eigenvalues -- 2.74542 2.75002 2.76533 2.78176 2.79064 Beta virt. eigenvalues -- 2.81553 2.84705 2.86499 2.87323 2.88852 Beta virt. eigenvalues -- 2.89704 2.92933 2.93856 2.96753 2.98546 Beta virt. eigenvalues -- 2.99257 3.01192 3.02918 3.05069 3.07247 Beta virt. eigenvalues -- 3.09853 3.10853 3.14643 3.16937 3.17385 Beta virt. eigenvalues -- 3.20656 3.22740 3.24478 3.25138 3.26237 Beta virt. eigenvalues -- 3.27115 3.30174 3.31497 3.32230 3.35115 Beta virt. eigenvalues -- 3.35959 3.36231 3.38486 3.41433 3.42599 Beta virt. eigenvalues -- 3.42706 3.44546 3.46833 3.47896 3.49102 Beta virt. eigenvalues -- 3.50209 3.50479 3.51040 3.52250 3.53233 Beta virt. eigenvalues -- 3.55364 3.56744 3.58670 3.59859 3.60373 Beta virt. eigenvalues -- 3.61503 3.63323 3.63946 3.64670 3.66266 Beta virt. eigenvalues -- 3.67192 3.69586 3.70577 3.71987 3.73043 Beta virt. eigenvalues -- 3.74294 3.74701 3.76027 3.77947 3.78534 Beta virt. eigenvalues -- 3.79071 3.80316 3.81753 3.83220 3.83958 Beta virt. eigenvalues -- 3.86519 3.89194 3.89652 3.91490 3.91974 Beta virt. eigenvalues -- 3.93823 3.94699 3.95362 3.97869 3.98722 Beta virt. eigenvalues -- 4.00592 4.01022 4.03336 4.03797 4.05152 Beta virt. eigenvalues -- 4.06084 4.08291 4.09304 4.10908 4.11129 Beta virt. eigenvalues -- 4.12142 4.13977 4.15206 4.16996 4.17616 Beta virt. eigenvalues -- 4.18227 4.21567 4.22518 4.23680 4.24645 Beta virt. eigenvalues -- 4.27623 4.29403 4.29801 4.30056 4.32779 Beta virt. eigenvalues -- 4.34047 4.37057 4.37632 4.41522 4.42370 Beta virt. eigenvalues -- 4.42766 4.44545 4.46758 4.47280 4.49249 Beta virt. eigenvalues -- 4.50634 4.51307 4.52006 4.55888 4.56312 Beta virt. eigenvalues -- 4.58433 4.60223 4.61657 4.63087 4.64375 Beta virt. eigenvalues -- 4.66350 4.66859 4.67951 4.68783 4.69539 Beta virt. eigenvalues -- 4.71970 4.73097 4.75161 4.76396 4.78943 Beta virt. eigenvalues -- 4.80269 4.81691 4.82443 4.85509 4.87367 Beta virt. eigenvalues -- 4.88974 4.89169 4.91853 4.94495 4.95371 Beta virt. eigenvalues -- 4.97450 4.98113 5.00642 5.03593 5.05413 Beta virt. eigenvalues -- 5.06231 5.06739 5.07818 5.09663 5.11180 Beta virt. eigenvalues -- 5.13054 5.14936 5.16344 5.17592 5.19177 Beta virt. eigenvalues -- 5.20901 5.22095 5.23705 5.24396 5.26305 Beta virt. eigenvalues -- 5.27044 5.28205 5.30823 5.31858 5.34866 Beta virt. eigenvalues -- 5.36586 5.39216 5.40802 5.43036 5.44154 Beta virt. eigenvalues -- 5.46754 5.48175 5.50469 5.54609 5.55880 Beta virt. eigenvalues -- 5.59461 5.60934 5.63788 5.65890 5.68809 Beta virt. eigenvalues -- 5.72180 5.73839 5.79075 5.83477 5.84962 Beta virt. eigenvalues -- 5.91083 5.93879 5.94814 5.95740 5.97833 Beta virt. eigenvalues -- 5.99682 6.01104 6.03213 6.04300 6.08429 Beta virt. eigenvalues -- 6.09965 6.16319 6.22126 6.24271 6.26452 Beta virt. eigenvalues -- 6.28250 6.31838 6.33124 6.33256 6.40764 Beta virt. eigenvalues -- 6.46614 6.47744 6.49882 6.51593 6.53755 Beta virt. eigenvalues -- 6.54300 6.56545 6.59661 6.60214 6.64181 Beta virt. eigenvalues -- 6.66267 6.68452 6.70171 6.71778 6.73817 Beta virt. eigenvalues -- 6.78139 6.80351 6.84655 6.85483 6.90724 Beta virt. eigenvalues -- 6.91952 6.94732 6.95736 7.02229 7.02974 Beta virt. eigenvalues -- 7.05728 7.07237 7.10342 7.16223 7.20345 Beta virt. eigenvalues -- 7.22573 7.24317 7.27188 7.28198 7.33955 Beta virt. eigenvalues -- 7.36804 7.40873 7.47378 7.52674 7.65495 Beta virt. eigenvalues -- 7.74335 7.80215 7.85161 7.99350 8.23874 Beta virt. eigenvalues -- 8.34206 8.37922 13.56506 15.20461 15.30574 Beta virt. eigenvalues -- 15.70711 17.30230 17.53058 17.96988 18.22099 Beta virt. eigenvalues -- 18.95548 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.392881 0.335795 -0.029404 -0.027325 0.014890 0.011658 2 C 0.335795 6.159300 0.408299 0.454277 -0.208170 -0.112698 3 H -0.029404 0.408299 0.405110 0.007683 -0.017543 -0.009609 4 H -0.027325 0.454277 0.007683 0.449458 -0.049295 -0.060371 5 C 0.014890 -0.208170 -0.017543 -0.049295 5.934576 0.274221 6 H 0.011658 -0.112698 -0.009609 -0.060371 0.274221 0.658289 7 C 0.012911 -0.007755 -0.051895 0.018043 -0.265341 -0.131688 8 H 0.003144 0.037800 0.006122 -0.001623 -0.034137 0.020203 9 C -0.022240 -0.092726 -0.000369 -0.004386 0.082161 -0.014601 10 H -0.002742 -0.007626 -0.002289 0.000842 -0.052017 -0.010877 11 H 0.001929 -0.012008 -0.000340 -0.006481 -0.036330 0.016801 12 C 0.003424 0.022279 0.001259 -0.001502 -0.052024 0.030243 13 H 0.003898 0.003954 -0.000610 0.000090 -0.014725 -0.015234 14 H -0.000374 0.000381 -0.000008 0.000206 -0.016179 0.001626 15 H 0.000757 0.001045 0.000503 -0.000518 0.032593 0.005666 16 O -0.007325 0.025638 0.018815 0.026649 -0.093290 -0.096993 17 O -0.001108 -0.008097 -0.003606 -0.004741 -0.108174 0.041348 18 O 0.005358 0.039154 0.009030 -0.004291 0.042224 0.016030 19 O -0.002810 -0.011972 -0.001144 -0.000381 0.009707 0.000342 20 H -0.000016 0.000868 -0.000087 0.000060 0.010769 0.000458 7 8 9 10 11 12 1 H 0.012911 0.003144 -0.022240 -0.002742 0.001929 0.003424 2 C -0.007755 0.037800 -0.092726 -0.007626 -0.012008 0.022279 3 H -0.051895 0.006122 -0.000369 -0.002289 -0.000340 0.001259 4 H 0.018043 -0.001623 -0.004386 0.000842 -0.006481 -0.001502 5 C -0.265341 -0.034137 0.082161 -0.052017 -0.036330 -0.052024 6 H -0.131688 0.020203 -0.014601 -0.010877 0.016801 0.030243 7 C 6.446267 0.230182 -0.373264 -0.076918 -0.132640 0.071203 8 H 0.230182 0.716876 -0.186460 -0.081428 -0.008889 0.051225 9 C -0.373264 -0.186460 6.189634 0.502769 0.459578 -0.111568 10 H -0.076918 -0.081428 0.502769 0.638326 -0.054012 -0.065675 11 H -0.132640 -0.008889 0.459578 -0.054012 0.580843 -0.052957 12 C 0.071203 0.051225 -0.111568 -0.065675 -0.052957 5.932948 13 H 0.011551 -0.012150 0.006462 0.023420 -0.016517 0.326666 14 H 0.002918 -0.012360 0.031676 0.007264 0.015515 0.353614 15 H -0.020504 0.018901 -0.055981 -0.061488 -0.017954 0.475313 16 O 0.086980 -0.023598 0.013744 0.004774 0.006167 0.001630 17 O 0.089523 -0.075043 0.006483 0.004017 -0.001198 -0.001100 18 O -0.333226 -0.024542 0.044031 0.002885 0.051555 0.003012 19 O -0.193579 0.012484 0.076198 -0.033693 -0.005307 -0.005118 20 H -0.020172 0.037034 -0.018896 0.001236 -0.000442 0.000242 13 14 15 16 17 18 1 H 0.003898 -0.000374 0.000757 -0.007325 -0.001108 0.005358 2 C 0.003954 0.000381 0.001045 0.025638 -0.008097 0.039154 3 H -0.000610 -0.000008 0.000503 0.018815 -0.003606 0.009030 4 H 0.000090 0.000206 -0.000518 0.026649 -0.004741 -0.004291 5 C -0.014725 -0.016179 0.032593 -0.093290 -0.108174 0.042224 6 H -0.015234 0.001626 0.005666 -0.096993 0.041348 0.016030 7 C 0.011551 0.002918 -0.020504 0.086980 0.089523 -0.333226 8 H -0.012150 -0.012360 0.018901 -0.023598 -0.075043 -0.024542 9 C 0.006462 0.031676 -0.055981 0.013744 0.006483 0.044031 10 H 0.023420 0.007264 -0.061488 0.004774 0.004017 0.002885 11 H -0.016517 0.015515 -0.017954 0.006167 -0.001198 0.051555 12 C 0.326666 0.353614 0.475313 0.001630 -0.001100 0.003012 13 H 0.386868 0.001247 -0.034308 0.003146 -0.003050 0.002951 14 H 0.001247 0.367957 -0.025140 0.000546 0.001210 0.003157 15 H -0.034308 -0.025140 0.476735 -0.001290 -0.001208 -0.001017 16 O 0.003146 0.000546 -0.001290 8.652670 -0.300313 -0.035596 17 O -0.003050 0.001210 -0.001208 -0.300313 8.764567 0.000607 18 O 0.002951 0.003157 -0.001017 -0.035596 0.000607 8.916769 19 O -0.000628 -0.002812 0.000159 0.001856 0.000544 -0.216500 20 H 0.000035 -0.000411 0.000029 -0.002896 -0.002172 0.025750 19 20 1 H -0.002810 -0.000016 2 C -0.011972 0.000868 3 H -0.001144 -0.000087 4 H -0.000381 0.000060 5 C 0.009707 0.010769 6 H 0.000342 0.000458 7 C -0.193579 -0.020172 8 H 0.012484 0.037034 9 C 0.076198 -0.018896 10 H -0.033693 0.001236 11 H -0.005307 -0.000442 12 C -0.005118 0.000242 13 H -0.000628 0.000035 14 H -0.002812 -0.000411 15 H 0.000159 0.000029 16 O 0.001856 -0.002896 17 O 0.000544 -0.002172 18 O -0.216500 0.025750 19 O 8.529592 0.177369 20 H 0.177369 0.622546 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H -0.000877 -0.001787 0.004633 -0.002237 0.005373 0.000678 2 C -0.001787 0.016627 0.000635 0.002530 -0.009198 -0.004121 3 H 0.004633 0.000635 -0.002938 -0.004357 0.001099 0.000638 4 H -0.002237 0.002530 -0.004357 0.008697 -0.011177 0.000039 5 C 0.005373 -0.009198 0.001099 -0.011177 -0.031645 0.007804 6 H 0.000678 -0.004121 0.000638 0.000039 0.007804 0.005114 7 C -0.006629 -0.000758 0.001775 0.002467 0.040686 0.006669 8 H 0.002073 0.006268 0.001034 -0.000982 -0.005946 0.000889 9 C -0.003117 -0.009119 -0.001753 0.001834 -0.002740 -0.006813 10 H -0.002106 -0.003977 -0.000245 0.000113 0.005482 0.001490 11 H 0.002180 0.000421 0.000109 0.000079 -0.002271 -0.000991 12 C 0.000197 0.000034 0.000021 -0.000166 -0.001180 0.000789 13 H -0.000643 -0.001028 0.000049 -0.000083 0.002004 0.000406 14 H -0.000095 -0.000114 -0.000046 0.000073 0.000470 -0.000198 15 H 0.000499 0.000967 0.000036 -0.000032 -0.002753 -0.000761 16 O -0.000206 0.008922 -0.001983 0.005205 -0.020209 -0.005722 17 O 0.000169 -0.002092 0.000040 -0.000397 0.017620 -0.004817 18 O 0.001472 0.002145 -0.000058 -0.000442 -0.007234 -0.000910 19 O -0.000090 -0.000004 -0.000001 -0.000017 -0.000079 0.000290 20 H 0.000091 0.000474 -0.000011 -0.000006 -0.002007 -0.000241 7 8 9 10 11 12 1 H -0.006629 0.002073 -0.003117 -0.002106 0.002180 0.000197 2 C -0.000758 0.006268 -0.009119 -0.003977 0.000421 0.000034 3 H 0.001775 0.001034 -0.001753 -0.000245 0.000109 0.000021 4 H 0.002467 -0.000982 0.001834 0.000113 0.000079 -0.000166 5 C 0.040686 -0.005946 -0.002740 0.005482 -0.002271 -0.001180 6 H 0.006669 0.000889 -0.006813 0.001490 -0.000991 0.000789 7 C -0.014274 -0.008663 0.008342 -0.036761 0.017194 -0.000125 8 H -0.008663 0.056928 -0.049170 -0.018891 0.005895 0.000913 9 C 0.008342 -0.049170 0.051305 0.045753 -0.024472 -0.000154 10 H -0.036761 -0.018891 0.045753 0.031077 -0.013132 -0.000545 11 H 0.017194 0.005895 -0.024472 -0.013132 0.013860 -0.000455 12 C -0.000125 0.000913 -0.000154 -0.000545 -0.000455 -0.000734 13 H -0.006157 -0.001690 0.006427 -0.000065 -0.000209 0.000329 14 H -0.000305 0.000105 0.000234 -0.000506 0.000206 -0.000134 15 H 0.008983 0.001369 -0.008138 -0.001439 0.000538 0.000244 16 O -0.014872 0.018815 -0.003839 -0.001910 0.000995 -0.000160 17 O 0.007918 -0.018123 0.005877 0.000846 -0.000230 -0.000058 18 O 0.008259 0.005376 -0.011231 -0.004292 0.001611 0.000309 19 O -0.000957 -0.001354 0.002160 0.000871 -0.000273 -0.000069 20 H 0.002428 0.000777 -0.001582 -0.000239 -0.000076 0.000083 13 14 15 16 17 18 1 H -0.000643 -0.000095 0.000499 -0.000206 0.000169 0.001472 2 C -0.001028 -0.000114 0.000967 0.008922 -0.002092 0.002145 3 H 0.000049 -0.000046 0.000036 -0.001983 0.000040 -0.000058 4 H -0.000083 0.000073 -0.000032 0.005205 -0.000397 -0.000442 5 C 0.002004 0.000470 -0.002753 -0.020209 0.017620 -0.007234 6 H 0.000406 -0.000198 -0.000761 -0.005722 -0.004817 -0.000910 7 C -0.006157 -0.000305 0.008983 -0.014872 0.007918 0.008259 8 H -0.001690 0.000105 0.001369 0.018815 -0.018123 0.005376 9 C 0.006427 0.000234 -0.008138 -0.003839 0.005877 -0.011231 10 H -0.000065 -0.000506 -0.001439 -0.001910 0.000846 -0.004292 11 H -0.000209 0.000206 0.000538 0.000995 -0.000230 0.001611 12 C 0.000329 -0.000134 0.000244 -0.000160 -0.000058 0.000309 13 H -0.000794 -0.000505 0.001665 -0.000263 0.000156 0.000228 14 H -0.000505 0.001136 -0.000099 -0.000036 0.000240 -0.000045 15 H 0.001665 -0.000099 -0.001214 0.000105 0.000034 -0.000027 16 O -0.000263 -0.000036 0.000105 0.464430 -0.166390 0.006431 17 O 0.000156 0.000240 0.000034 -0.166390 0.865037 -0.001956 18 O 0.000228 -0.000045 -0.000027 0.006431 -0.001956 0.004508 19 O -0.000079 -0.000004 0.000053 -0.001337 0.000673 -0.000725 20 H 0.000029 -0.000030 0.000009 0.001152 -0.000224 0.000058 19 20 1 H -0.000090 0.000091 2 C -0.000004 0.000474 3 H -0.000001 -0.000011 4 H -0.000017 -0.000006 5 C -0.000079 -0.002007 6 H 0.000290 -0.000241 7 C -0.000957 0.002428 8 H -0.001354 0.000777 9 C 0.002160 -0.001582 10 H 0.000871 -0.000239 11 H -0.000273 -0.000076 12 C -0.000069 0.000083 13 H -0.000079 0.000029 14 H -0.000004 -0.000030 15 H 0.000053 0.000009 16 O -0.001337 0.001152 17 O 0.000673 -0.000224 18 O -0.000725 0.000058 19 O 0.000843 -0.000282 20 H -0.000282 0.000051 Mulliken charges and spin densities: 1 2 1 H 0.306698 -0.000420 2 C -1.027736 0.006826 3 H 0.260081 -0.001323 4 H 0.203606 0.001138 5 C 0.546084 -0.015902 6 H 0.375188 0.000232 7 C 0.637404 0.015219 8 H 0.326259 -0.004375 9 C -0.532246 -0.000195 10 H 0.263231 0.001525 11 H 0.212684 0.000978 12 C -0.983115 -0.000860 13 H 0.326937 -0.000224 14 H 0.269968 0.000346 15 H 0.207707 0.000039 16 O -0.281314 0.289127 17 O -0.398487 0.704322 18 O -0.547340 0.003476 19 O -0.334308 -0.000381 20 H 0.168697 0.000454 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.257351 0.006220 5 C 0.921272 -0.015670 7 C 0.963664 0.010844 9 C -0.056330 0.002307 12 C -0.178502 -0.000698 16 O -0.281314 0.289127 17 O -0.398487 0.704322 18 O -0.547340 0.003476 19 O -0.165611 0.000073 APT charges: 1 1 H 0.016216 2 C -0.008121 3 H 0.032372 4 H 0.005671 5 C 0.390071 6 H -0.018440 7 C 0.388866 8 H -0.030213 9 C 0.034424 10 H -0.004618 11 H -0.020991 12 C 0.057570 13 H -0.017231 14 H -0.007836 15 H -0.014704 16 O -0.304277 17 O -0.120384 18 O -0.336134 19 O -0.286047 20 H 0.243807 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 2 C 0.046137 5 C 0.371632 7 C 0.358653 9 C 0.008815 12 C 0.017799 16 O -0.304277 17 O -0.120384 18 O -0.336134 19 O -0.042241 Electronic spatial extent (au): = 1345.3857 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.2978 Y= -1.3302 Z= 0.6315 Tot= 1.9628 Quadrupole moment (field-independent basis, Debye-Ang): XX= -60.4676 YY= -50.5477 ZZ= -55.1353 XY= 1.2772 XZ= 4.8745 YZ= -4.4982 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.0841 YY= 4.8358 ZZ= 0.2483 XY= 1.2772 XZ= 4.8745 YZ= -4.4982 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.5970 YYY= 29.4058 ZZZ= 0.1219 XYY= 7.4790 XXY= -4.9446 XXZ= 7.0042 XZZ= -1.2731 YZZ= 6.0281 YYZ= -11.1797 XYZ= 1.6657 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -791.4244 YYYY= -493.9764 ZZZZ= -349.4608 XXXY= -7.9687 XXXZ= 8.3346 YYYX= -14.6727 YYYZ= -33.0419 ZZZX= -1.2703 ZZZY= -4.3139 XXYY= -226.6298 XXZZ= -196.7736 YYZZ= -145.6032 XXYZ= -2.5167 YYXZ= 2.7423 ZZXY= -5.1513 N-N= 5.057217244355D+02 E-N=-2.178287785145D+03 KE= 4.950165873370D+02 Exact polarizability: 83.775 -0.008 82.293 -0.889 -1.771 82.388 Approx polarizability: 84.824 -1.544 84.991 -1.134 -1.801 91.713 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) -0.00033 -1.49488 -0.53341 -0.49864 2 C(13) 0.00002 0.01831 0.00653 0.00611 3 H(1) -0.00014 -0.62132 -0.22170 -0.20725 4 H(1) -0.00007 -0.33242 -0.11861 -0.11088 5 C(13) -0.01067 -11.99775 -4.28110 -4.00202 6 H(1) 0.00340 15.19604 5.42232 5.06885 7 C(13) 0.00302 3.40049 1.21338 1.13428 8 H(1) -0.00029 -1.28682 -0.45917 -0.42924 9 C(13) -0.00088 -0.98755 -0.35238 -0.32941 10 H(1) 0.00047 2.11610 0.75508 0.70585 11 H(1) 0.00019 0.87090 0.31076 0.29050 12 C(13) 0.00005 0.05239 0.01869 0.01747 13 H(1) 0.00006 0.28635 0.10218 0.09552 14 H(1) -0.00001 -0.05463 -0.01949 -0.01822 15 H(1) 0.00004 0.15855 0.05657 0.05289 16 O(17) 0.04013 -24.32860 -8.68105 -8.11515 17 O(17) 0.03929 -23.81781 -8.49878 -7.94476 18 O(17) 0.00004 -0.02348 -0.00838 -0.00783 19 O(17) 0.00096 -0.58277 -0.20795 -0.19439 20 H(1) 0.00004 0.17275 0.06164 0.05762 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.000775 -0.001574 0.002349 2 Atom -0.003033 -0.004564 0.007597 3 Atom -0.003030 -0.003920 0.006950 4 Atom -0.004544 -0.002575 0.007118 5 Atom 0.007431 -0.008885 0.001454 6 Atom 0.000541 0.003288 -0.003829 7 Atom 0.016139 -0.011622 -0.004517 8 Atom 0.016205 -0.010075 -0.006130 9 Atom 0.003687 -0.002189 -0.001498 10 Atom 0.002654 -0.001339 -0.001314 11 Atom 0.001790 -0.001350 -0.000440 12 Atom 0.002432 -0.000673 -0.001759 13 Atom 0.001340 0.000320 -0.001660 14 Atom 0.002569 -0.000870 -0.001699 15 Atom 0.001228 -0.000372 -0.000856 16 Atom -0.121750 0.924327 -0.802577 17 Atom -0.192064 1.614719 -1.422656 18 Atom 0.008804 -0.005838 -0.002967 19 Atom 0.000697 0.001691 -0.002388 20 Atom 0.000931 0.001122 -0.002053 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.001073 -0.002868 -0.001820 2 Atom 0.000698 -0.006430 -0.001884 3 Atom -0.000454 -0.003532 0.001018 4 Atom 0.000150 -0.000525 -0.004919 5 Atom 0.008227 -0.010564 -0.005697 6 Atom 0.012762 -0.006543 -0.007747 7 Atom -0.011115 0.010246 -0.009121 8 Atom -0.002387 -0.000982 0.000077 9 Atom 0.000631 -0.001003 -0.000168 10 Atom -0.000024 -0.000756 -0.000005 11 Atom 0.000801 -0.002031 -0.000486 12 Atom 0.001726 -0.000393 -0.000183 13 Atom 0.002514 -0.000686 -0.000606 14 Atom 0.002088 0.000662 0.000348 15 Atom 0.001036 -0.000240 -0.000107 16 Atom -1.070682 0.168169 -0.323772 17 Atom -1.993826 0.362553 -0.554602 18 Atom -0.002952 -0.009065 0.000471 19 Atom -0.002942 -0.000794 -0.000105 20 Atom -0.003226 -0.000491 0.000377 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0025 -1.323 -0.472 -0.441 0.8542 0.0307 0.5190 1 H(1) Bbb -0.0023 -1.216 -0.434 -0.406 -0.1894 0.9481 0.2555 Bcc 0.0048 2.538 0.906 0.847 -0.4842 -0.3166 0.8157 Baa -0.0061 -0.816 -0.291 -0.272 0.8899 0.1324 0.4365 2 C(13) Bbb -0.0048 -0.644 -0.230 -0.215 -0.1750 0.9828 0.0586 Bcc 0.0109 1.460 0.521 0.487 -0.4213 -0.1286 0.8978 Baa -0.0042 -2.256 -0.805 -0.752 0.8306 0.5133 0.2157 3 H(1) Bbb -0.0039 -2.106 -0.751 -0.702 -0.4673 0.8533 -0.2312 Bcc 0.0082 4.362 1.556 1.455 -0.3027 0.0912 0.9487 Baa -0.0047 -2.493 -0.890 -0.832 0.5165 0.7819 0.3492 4 H(1) Bbb -0.0045 -2.415 -0.862 -0.806 0.8554 -0.4898 -0.1683 Bcc 0.0092 4.908 1.751 1.637 -0.0395 -0.3856 0.9218 Baa -0.0125 -1.677 -0.598 -0.559 -0.3082 0.9394 0.1503 5 C(13) Bbb -0.0065 -0.874 -0.312 -0.291 0.5800 0.0603 0.8124 Bcc 0.0190 2.550 0.910 0.851 0.7541 0.3375 -0.5634 Baa -0.0110 -5.844 -2.085 -1.949 0.7139 -0.6933 -0.0982 6 H(1) Bbb -0.0083 -4.406 -1.572 -1.470 0.3464 0.2278 0.9100 Bcc 0.0192 10.250 3.657 3.419 0.6085 0.6837 -0.4027 Baa -0.0183 -2.462 -0.878 -0.821 0.1411 0.8712 0.4701 7 C(13) Bbb -0.0072 -0.963 -0.344 -0.321 -0.5101 -0.3430 0.7888 Bcc 0.0255 3.425 1.222 1.142 0.8484 -0.3511 0.3960 Baa -0.0103 -5.490 -1.959 -1.831 0.0898 0.9960 0.0027 8 H(1) Bbb -0.0062 -3.294 -1.175 -1.099 0.0431 -0.0066 0.9990 Bcc 0.0165 8.784 3.134 2.930 0.9950 -0.0896 -0.0435 Baa -0.0023 -0.304 -0.108 -0.101 -0.0877 0.9908 0.1027 9 C(13) Bbb -0.0017 -0.226 -0.080 -0.075 0.1926 -0.0843 0.9777 Bcc 0.0039 0.529 0.189 0.176 0.9774 0.1055 -0.1834 Baa -0.0015 -0.776 -0.277 -0.259 0.1809 0.0780 0.9804 10 H(1) Bbb -0.0013 -0.714 -0.255 -0.238 -0.0087 0.9969 -0.0777 Bcc 0.0028 1.490 0.532 0.497 0.9835 -0.0055 -0.1810 Baa -0.0016 -0.877 -0.313 -0.292 0.4891 0.1006 0.8664 11 H(1) Bbb -0.0015 -0.823 -0.294 -0.274 -0.2254 0.9742 0.0141 Bcc 0.0032 1.700 0.607 0.567 0.8426 0.2022 -0.4991 Baa -0.0018 -0.241 -0.086 -0.080 0.0706 0.0536 0.9961 12 C(13) Bbb -0.0014 -0.193 -0.069 -0.065 -0.4085 0.9125 -0.0201 Bcc 0.0032 0.435 0.155 0.145 0.9100 0.4055 -0.0863 Baa -0.0018 -0.978 -0.349 -0.326 -0.0825 0.3580 0.9301 13 H(1) Bbb -0.0017 -0.920 -0.328 -0.307 -0.6425 0.6943 -0.3242 Bcc 0.0036 1.897 0.677 0.633 0.7618 0.6243 -0.1727 Baa -0.0019 -0.998 -0.356 -0.333 -0.3340 0.8434 -0.4209 14 H(1) Bbb -0.0018 -0.954 -0.341 -0.318 -0.2947 0.3307 0.8965 Bcc 0.0037 1.952 0.697 0.651 0.8953 0.4234 0.1381 Baa -0.0009 -0.476 -0.170 -0.159 0.3625 -0.5706 0.7369 15 H(1) Bbb -0.0009 -0.465 -0.166 -0.155 -0.2660 0.6945 0.6685 Bcc 0.0018 0.941 0.336 0.314 0.8932 0.4384 -0.1000 Baa -0.8672 62.748 22.390 20.930 0.2226 0.3006 0.9274 16 O(17) Bbb -0.7797 56.421 20.132 18.820 0.8231 0.4518 -0.3440 Bcc 1.6469 -119.169 -42.522 -39.750 -0.5224 0.8399 -0.1469 Baa -1.5223 110.153 39.305 36.743 -0.1572 0.0742 0.9848 17 O(17) Bbb -1.4772 106.891 38.142 35.655 0.8294 0.5512 0.0909 Bcc 2.9995 -217.045 -77.447 -72.398 -0.5360 0.8311 -0.1482 Baa -0.0083 0.604 0.216 0.202 0.4796 0.4190 0.7710 18 O(17) Bbb -0.0058 0.418 0.149 0.139 -0.0876 0.8971 -0.4330 Bcc 0.0141 -1.022 -0.365 -0.341 0.8731 -0.1401 -0.4669 Baa -0.0028 0.206 0.073 0.069 0.4440 0.3075 0.8416 19 O(17) Bbb -0.0014 0.098 0.035 0.033 0.6169 0.5762 -0.5361 Bcc 0.0042 -0.304 -0.109 -0.102 -0.6498 0.7572 0.0661 Baa -0.0023 -1.204 -0.430 -0.402 0.6449 0.5575 0.5228 20 H(1) Bbb -0.0021 -1.097 -0.392 -0.366 -0.3195 -0.4248 0.8471 Bcc 0.0043 2.301 0.821 0.768 -0.6943 0.7133 0.0958 --------------------------------------------------------------------------------- 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 --- -5.1065 -0.0008 -0.0004 -0.0003 3.8965 4.5178 Low frequencies --- 36.7926 77.2680 101.7174 Diagonal vibrational polarizability: 23.3869863 62.8471825 28.7439753 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 -- 36.6743 77.2674 101.7120 Red. masses -- 3.3440 3.5359 3.2624 Frc consts -- 0.0026 0.0124 0.0199 IR Inten -- 1.7764 3.6120 3.3175 Atom AN X Y Z X Y Z X Y Z 1 1 0.06 0.33 0.17 -0.11 0.05 -0.09 -0.06 0.20 0.09 2 6 0.08 0.20 0.07 -0.06 -0.01 -0.06 0.00 0.07 0.04 3 1 0.18 0.25 -0.06 0.00 -0.02 -0.04 0.12 0.10 -0.04 4 1 0.05 0.16 0.09 -0.11 -0.08 -0.05 -0.06 -0.02 0.06 5 6 0.02 0.04 0.07 -0.03 0.04 -0.06 -0.03 -0.01 0.04 6 1 -0.01 0.00 0.18 -0.06 0.05 -0.09 -0.07 -0.03 0.10 7 6 0.01 0.01 0.04 -0.01 0.08 -0.06 -0.01 0.01 0.04 8 1 0.03 0.02 0.05 0.01 0.13 -0.05 0.04 0.08 0.05 9 6 0.03 -0.05 0.00 -0.02 0.08 -0.11 -0.02 -0.02 -0.10 10 1 0.01 -0.01 0.15 -0.01 0.00 -0.31 -0.01 -0.08 -0.27 11 1 0.09 -0.24 -0.03 -0.13 0.25 -0.09 -0.17 0.05 -0.10 12 6 0.00 0.09 -0.23 0.13 -0.06 0.10 0.17 -0.09 -0.02 13 1 0.07 0.05 -0.45 0.02 -0.02 0.42 0.05 -0.08 0.28 14 1 -0.13 0.29 -0.22 0.41 -0.26 0.11 0.51 -0.20 0.01 15 1 0.03 0.02 -0.19 0.08 0.00 -0.08 0.12 -0.06 -0.28 16 8 0.01 -0.04 -0.05 0.00 0.00 -0.04 -0.03 -0.08 -0.03 17 8 -0.02 -0.21 -0.03 0.13 -0.20 -0.01 -0.20 0.03 -0.06 18 8 -0.04 0.00 0.06 0.00 0.05 0.01 -0.06 -0.03 0.12 19 8 -0.08 -0.03 0.07 -0.14 0.04 0.19 0.16 0.09 -0.03 20 1 -0.10 0.00 0.07 -0.23 0.14 0.19 0.31 0.06 0.12 4 5 6 A A A Frequencies -- 122.8976 188.4705 197.1452 Red. masses -- 5.9402 2.7936 1.2919 Frc consts -- 0.0529 0.0585 0.0296 IR Inten -- 1.9018 0.5122 0.3040 Atom AN X Y Z X Y Z X Y Z 1 1 0.15 -0.28 -0.11 -0.19 0.48 0.06 -0.17 0.43 0.08 2 6 0.05 -0.09 -0.07 -0.05 0.18 -0.02 0.07 -0.05 -0.01 3 1 -0.09 -0.13 0.06 0.17 0.25 -0.22 0.63 -0.06 -0.08 4 1 0.14 0.02 -0.18 -0.18 0.01 0.12 -0.20 -0.52 -0.04 5 6 -0.02 0.06 -0.06 0.01 -0.01 -0.04 0.00 0.00 0.00 6 1 0.08 0.11 -0.17 0.09 -0.05 0.04 -0.03 0.02 -0.04 7 6 -0.10 0.00 0.07 -0.01 -0.07 -0.08 0.00 0.01 0.03 8 1 -0.16 0.10 0.08 0.00 -0.03 -0.08 0.00 0.02 0.03 9 6 -0.04 -0.09 0.07 -0.04 -0.03 -0.09 -0.01 0.01 0.01 10 1 -0.09 -0.12 0.16 -0.01 -0.01 -0.13 0.00 0.02 0.00 11 1 0.02 -0.17 0.07 -0.06 0.05 -0.07 -0.03 0.01 0.01 12 6 0.00 -0.05 0.00 -0.15 -0.10 0.04 -0.02 0.02 0.01 13 1 0.10 -0.01 -0.12 -0.05 -0.05 -0.05 -0.09 -0.02 0.07 14 1 -0.12 0.03 -0.01 -0.38 -0.18 -0.01 0.07 0.00 0.02 15 1 0.05 -0.15 0.07 -0.11 -0.11 0.29 -0.06 0.07 -0.07 16 8 -0.14 0.27 -0.06 0.00 0.04 0.00 0.01 0.00 0.01 17 8 0.18 -0.20 0.02 0.09 0.06 0.00 0.04 0.02 0.01 18 8 -0.17 -0.04 0.16 0.03 -0.12 0.01 -0.05 0.02 0.02 19 8 0.18 0.13 -0.13 0.10 0.02 0.12 -0.04 -0.02 -0.06 20 1 0.44 0.09 0.14 0.14 0.05 0.20 -0.02 0.01 0.00 7 8 9 A A A Frequencies -- 215.2339 237.2219 268.7463 Red. masses -- 1.4020 2.4096 2.4522 Frc consts -- 0.0383 0.0799 0.1043 IR Inten -- 0.0901 27.2515 9.0787 Atom AN X Y Z X Y Z X Y Z 1 1 -0.15 0.08 -0.03 -0.20 0.22 0.02 -0.10 0.10 -0.05 2 6 -0.07 -0.03 -0.01 -0.05 -0.02 0.01 -0.10 0.07 -0.07 3 1 0.06 -0.04 0.00 0.20 -0.02 -0.02 -0.12 0.11 -0.14 4 1 -0.15 -0.16 0.01 -0.20 -0.26 0.05 -0.10 0.11 0.00 5 6 -0.03 0.01 -0.02 -0.02 -0.01 0.01 -0.04 0.00 -0.08 6 1 -0.07 0.02 -0.03 0.05 0.01 -0.02 -0.11 -0.02 -0.04 7 6 -0.01 0.05 -0.02 -0.03 -0.04 0.00 -0.06 0.01 0.00 8 1 -0.02 0.06 -0.02 -0.06 -0.14 -0.02 -0.20 0.02 -0.01 9 6 0.04 -0.02 0.02 -0.01 -0.03 0.05 0.03 -0.10 0.16 10 1 -0.03 -0.08 0.07 -0.04 -0.06 0.09 -0.06 -0.12 0.39 11 1 0.10 -0.04 0.02 0.01 -0.10 0.04 0.22 -0.25 0.14 12 6 0.09 -0.03 0.02 0.09 0.00 -0.04 0.02 -0.01 -0.01 13 1 0.43 0.15 -0.32 0.11 0.02 -0.06 -0.20 -0.16 0.11 14 1 -0.41 0.07 -0.04 0.14 0.09 -0.02 0.34 0.08 0.05 15 1 0.26 -0.31 0.43 0.11 -0.07 -0.13 -0.09 0.14 -0.34 16 8 0.02 -0.07 0.01 -0.12 0.13 0.00 0.06 -0.12 0.00 17 8 -0.02 0.00 0.00 -0.06 -0.04 0.02 0.12 0.06 -0.02 18 8 -0.02 0.04 0.00 0.15 0.00 -0.10 -0.04 0.02 0.01 19 8 -0.01 0.06 0.00 0.05 0.02 0.09 0.01 0.09 0.02 20 1 0.01 0.09 0.05 -0.07 -0.43 -0.59 0.02 -0.17 -0.26 10 11 12 A A A Frequencies -- 275.1195 326.7593 357.9126 Red. masses -- 1.3425 3.2506 3.3558 Frc consts -- 0.0599 0.2045 0.2533 IR Inten -- 72.5699 0.5580 2.2398 Atom AN X Y Z X Y Z X Y Z 1 1 0.11 -0.08 0.02 0.44 -0.10 0.25 0.13 0.08 0.10 2 6 0.06 -0.01 0.00 0.23 -0.01 -0.01 0.03 0.08 -0.07 3 1 0.00 -0.01 0.02 0.27 0.00 -0.03 -0.03 0.16 -0.25 4 1 0.11 0.06 -0.05 0.38 0.10 -0.30 0.12 0.23 -0.09 5 6 0.01 0.01 0.01 -0.09 -0.02 0.03 -0.09 -0.10 -0.05 6 1 -0.02 0.01 0.01 -0.13 -0.03 0.05 -0.09 -0.11 -0.02 7 6 0.00 0.02 0.01 -0.10 -0.01 -0.03 -0.08 -0.03 0.06 8 1 0.06 0.05 0.02 -0.07 -0.13 -0.05 -0.13 0.00 0.06 9 6 -0.02 0.03 -0.07 -0.09 -0.06 -0.02 -0.15 0.12 0.04 10 1 0.01 0.03 -0.16 -0.13 -0.11 -0.03 -0.11 0.10 -0.11 11 1 -0.09 0.09 -0.07 -0.08 -0.08 -0.02 -0.26 0.16 0.04 12 6 -0.03 -0.02 0.01 0.00 -0.08 -0.04 0.14 0.14 0.02 13 1 0.03 0.03 -0.02 0.04 -0.04 -0.03 0.37 0.33 -0.05 14 1 -0.15 -0.08 -0.02 0.00 -0.07 -0.04 0.08 0.25 0.03 15 1 0.00 -0.05 0.14 0.02 -0.15 -0.06 0.27 -0.19 0.01 16 8 0.04 -0.03 0.00 -0.05 -0.07 0.08 -0.09 -0.06 -0.01 17 8 0.02 0.01 0.00 0.03 0.03 0.09 0.12 0.06 0.00 18 8 -0.07 0.01 0.06 0.03 0.04 -0.15 0.04 -0.05 0.06 19 8 -0.01 0.04 0.03 -0.02 0.16 0.05 0.03 -0.16 -0.04 20 1 -0.03 -0.57 -0.71 -0.04 0.28 0.17 0.02 -0.10 0.02 13 14 15 A A A Frequencies -- 466.1656 517.4282 567.8359 Red. masses -- 3.5507 5.1167 5.5190 Frc consts -- 0.4546 0.8071 1.0485 IR Inten -- 6.8009 7.4866 6.7593 Atom AN X Y Z X Y Z X Y Z 1 1 0.17 0.07 0.10 -0.02 0.00 -0.01 -0.01 0.01 -0.31 2 6 0.03 0.05 -0.15 0.03 -0.03 0.04 0.01 0.05 -0.22 3 1 0.11 0.10 -0.30 0.03 -0.03 0.05 0.03 -0.01 -0.10 4 1 0.12 0.13 -0.30 -0.01 -0.07 0.10 -0.01 0.00 -0.27 5 6 -0.08 -0.04 -0.10 0.11 -0.04 0.02 0.09 0.20 -0.12 6 1 -0.09 -0.02 -0.14 0.26 -0.06 0.06 0.18 0.25 -0.22 7 6 0.08 0.07 -0.15 -0.02 -0.17 -0.17 -0.10 0.03 0.01 8 1 0.11 0.21 -0.12 0.02 -0.29 -0.19 -0.31 0.06 0.00 9 6 0.21 0.03 -0.03 -0.01 0.10 0.06 -0.20 -0.03 0.05 10 1 0.11 0.01 0.22 0.06 0.19 0.09 -0.17 -0.03 -0.07 11 1 0.50 0.00 -0.02 0.12 0.22 0.09 -0.32 -0.02 0.04 12 6 0.02 0.04 0.04 0.09 0.21 0.08 -0.03 -0.03 -0.02 13 1 -0.10 -0.07 0.06 0.18 0.30 0.08 0.08 0.08 0.00 14 1 -0.01 -0.07 0.02 0.21 0.33 0.11 0.06 0.07 0.01 15 1 -0.05 0.22 0.11 0.15 0.03 -0.09 0.03 -0.21 -0.15 16 8 -0.13 -0.01 0.12 0.08 0.03 0.02 0.28 0.03 0.14 17 8 -0.10 -0.04 0.15 -0.05 -0.02 0.01 -0.18 -0.09 0.14 18 8 -0.03 -0.04 0.06 -0.24 -0.24 -0.13 0.06 -0.03 0.00 19 8 0.02 -0.06 -0.01 -0.02 0.14 0.06 0.05 -0.09 0.00 20 1 0.03 -0.12 -0.07 0.14 -0.05 0.03 0.01 -0.05 0.01 16 17 18 A A A Frequencies -- 621.0546 766.0030 856.6643 Red. masses -- 3.0141 1.4841 1.8164 Frc consts -- 0.6850 0.5131 0.7854 IR Inten -- 5.4772 3.0984 2.8603 Atom AN X Y Z X Y Z X Y Z 1 1 0.10 -0.18 0.09 0.01 0.05 0.13 0.14 0.07 0.52 2 6 0.00 0.00 0.12 0.01 -0.03 0.05 -0.04 -0.05 0.09 3 1 0.18 -0.18 0.51 -0.03 0.05 -0.11 0.07 0.08 -0.24 4 1 0.01 -0.17 -0.29 0.03 0.05 0.18 0.10 0.14 -0.01 5 6 -0.15 0.23 0.07 0.04 -0.10 -0.01 -0.09 -0.10 -0.01 6 1 -0.22 0.17 0.21 0.14 -0.07 -0.06 0.02 -0.01 -0.19 7 6 -0.08 0.10 -0.13 -0.02 0.04 -0.07 -0.03 0.06 -0.08 8 1 -0.03 0.10 -0.13 0.04 0.15 -0.04 -0.06 0.14 -0.07 9 6 -0.01 0.02 -0.02 -0.10 0.04 -0.04 0.00 -0.01 0.04 10 1 -0.14 -0.05 0.24 -0.25 0.06 0.50 -0.05 -0.18 -0.22 11 1 0.29 -0.06 -0.01 0.36 -0.32 -0.06 -0.04 0.32 0.09 12 6 0.01 0.01 0.01 -0.02 -0.01 -0.02 0.01 -0.04 0.03 13 1 0.01 0.04 0.08 0.09 0.23 0.28 -0.05 -0.22 -0.28 14 1 0.04 -0.05 0.01 0.09 -0.28 -0.04 -0.03 0.33 0.07 15 1 0.01 -0.01 0.00 0.07 -0.21 0.02 -0.05 0.05 -0.15 16 8 0.02 -0.03 -0.04 0.04 0.03 0.00 0.11 0.08 -0.01 17 8 0.04 0.02 -0.05 -0.01 -0.01 0.00 -0.02 -0.01 -0.02 18 8 0.01 -0.10 -0.02 0.02 0.03 0.04 0.00 0.02 0.02 19 8 0.08 -0.12 0.02 -0.01 0.00 -0.01 0.01 -0.02 0.00 20 1 0.06 -0.12 0.01 -0.02 0.01 -0.02 -0.01 -0.01 -0.01 19 20 21 A A A Frequencies -- 884.6635 942.1055 984.6048 Red. masses -- 2.1529 1.8246 2.3405 Frc consts -- 0.9927 0.9541 1.3369 IR Inten -- 9.6620 8.1707 21.1480 Atom AN X Y Z X Y Z X Y Z 1 1 -0.10 -0.03 -0.29 -0.08 0.09 -0.04 0.08 -0.15 -0.03 2 6 0.07 0.02 0.05 0.07 -0.03 0.08 -0.03 0.06 0.01 3 1 -0.05 -0.05 0.24 -0.12 0.04 -0.05 0.16 -0.10 0.35 4 1 -0.05 -0.09 0.27 0.02 0.05 0.45 -0.05 -0.13 -0.35 5 6 0.15 0.01 -0.06 0.08 0.00 -0.08 0.00 -0.04 -0.03 6 1 0.12 -0.07 0.11 0.02 0.06 -0.20 0.32 -0.20 0.33 7 6 0.02 0.06 -0.15 -0.14 0.08 0.02 -0.08 -0.12 -0.09 8 1 -0.02 0.23 -0.12 -0.33 0.11 0.01 -0.29 0.09 -0.07 9 6 -0.06 0.00 0.06 0.03 -0.03 -0.04 0.00 -0.06 -0.04 10 1 -0.12 -0.11 -0.07 -0.12 -0.23 -0.10 -0.06 -0.15 -0.10 11 1 0.05 0.34 0.12 -0.10 -0.14 -0.07 -0.03 -0.10 -0.06 12 6 -0.04 -0.07 0.02 0.07 0.07 0.01 0.05 0.08 0.03 13 1 0.06 -0.11 -0.25 -0.17 -0.15 0.02 -0.09 -0.05 0.03 14 1 0.08 0.37 0.10 -0.17 -0.12 -0.05 -0.09 0.00 0.00 15 1 -0.02 -0.23 -0.33 -0.06 0.46 0.30 -0.03 0.33 0.19 16 8 -0.12 -0.06 0.02 -0.02 -0.02 0.01 0.02 0.01 0.00 17 8 0.01 0.01 0.02 0.00 0.00 0.01 0.00 0.00 0.00 18 8 0.01 0.03 0.05 -0.02 -0.02 -0.05 0.12 0.01 0.13 19 8 0.00 -0.01 -0.01 0.03 -0.04 0.02 -0.09 0.07 -0.07 20 1 -0.02 -0.01 -0.03 0.01 -0.02 0.02 -0.02 0.02 -0.05 22 23 24 A A A Frequencies -- 1030.9243 1045.9858 1064.1498 Red. masses -- 1.9140 3.4778 2.6398 Frc consts -- 1.1985 2.2419 1.7613 IR Inten -- 8.6198 1.5235 1.2278 Atom AN X Y Z X Y Z X Y Z 1 1 0.09 0.03 0.39 -0.12 0.11 -0.18 -0.01 -0.07 -0.17 2 6 -0.03 -0.03 0.12 0.06 -0.03 -0.04 0.01 0.04 -0.02 3 1 0.09 0.02 0.00 -0.19 0.05 -0.21 0.01 -0.04 0.16 4 1 0.08 0.11 0.01 0.00 0.05 0.33 -0.06 -0.10 -0.06 5 6 0.03 0.09 -0.14 -0.04 0.04 0.06 -0.01 -0.08 0.02 6 1 -0.03 0.17 -0.33 -0.30 0.16 -0.19 0.10 -0.16 0.21 7 6 0.02 -0.03 0.01 0.00 0.10 0.07 -0.09 0.01 0.02 8 1 -0.36 0.05 -0.02 0.41 0.01 0.08 -0.28 -0.03 0.00 9 6 0.06 0.02 0.06 -0.03 0.03 -0.03 0.04 0.25 0.12 10 1 0.35 0.33 -0.08 -0.24 -0.17 0.11 0.03 0.24 0.12 11 1 -0.19 0.01 0.03 0.18 0.06 0.00 0.10 0.31 0.14 12 6 -0.05 -0.02 -0.06 0.02 -0.02 0.03 0.06 -0.16 -0.14 13 1 0.09 0.20 0.15 -0.04 -0.16 -0.14 -0.14 -0.36 -0.14 14 1 0.08 -0.21 -0.07 -0.04 0.15 0.04 -0.16 -0.40 -0.21 15 1 0.06 -0.25 -0.02 -0.04 0.08 -0.05 -0.03 0.10 0.10 16 8 -0.04 -0.03 0.01 0.01 0.00 -0.01 0.03 0.02 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.05 -0.06 0.03 0.16 -0.24 0.05 -0.01 -0.04 -0.01 19 8 -0.05 0.05 -0.03 -0.16 0.13 -0.10 -0.01 0.00 0.00 20 1 0.03 -0.02 -0.01 0.15 -0.10 -0.01 0.03 -0.03 0.01 25 26 27 A A A Frequencies -- 1131.7869 1149.3595 1166.9566 Red. masses -- 2.1602 2.2590 2.2945 Frc consts -- 1.6303 1.7583 1.8410 IR Inten -- 26.1242 9.9624 3.7241 Atom AN X Y Z X Y Z X Y Z 1 1 0.17 -0.12 0.35 -0.01 -0.11 -0.26 0.09 -0.09 0.15 2 6 -0.12 0.02 0.01 0.03 0.07 0.00 -0.06 0.02 0.01 3 1 0.28 -0.02 0.04 -0.01 -0.06 0.30 0.15 -0.02 0.09 4 1 0.04 0.06 -0.50 -0.09 -0.16 -0.04 -0.01 0.00 -0.24 5 6 0.15 -0.01 -0.03 -0.05 -0.16 0.00 0.08 -0.02 -0.03 6 1 0.10 -0.04 0.04 -0.13 -0.24 0.19 0.23 -0.05 0.03 7 6 0.13 0.12 0.04 0.02 0.19 0.03 -0.14 0.01 0.18 8 1 0.20 0.11 0.04 -0.25 0.34 0.02 -0.17 0.19 0.21 9 6 -0.11 0.01 0.05 0.07 -0.08 0.03 0.09 0.04 -0.16 10 1 -0.28 -0.19 0.04 0.19 -0.01 -0.17 -0.02 0.03 0.13 11 1 -0.21 -0.20 0.01 -0.32 -0.10 0.00 0.47 0.15 -0.11 12 6 0.05 0.00 -0.01 -0.07 0.05 -0.01 -0.05 -0.04 0.08 13 1 -0.12 -0.18 -0.03 0.10 0.27 0.17 0.14 0.03 -0.17 14 1 -0.14 -0.07 -0.05 0.14 -0.08 0.01 0.13 0.35 0.15 15 1 -0.03 0.21 0.11 0.06 -0.26 -0.02 -0.04 -0.17 -0.27 16 8 -0.05 -0.02 0.02 0.04 0.05 -0.01 -0.01 -0.01 0.02 17 8 0.01 0.00 -0.02 -0.01 0.00 0.02 0.00 0.00 -0.02 18 8 -0.03 -0.06 -0.05 0.00 -0.08 -0.06 0.00 -0.02 -0.06 19 8 -0.01 0.01 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 20 1 0.05 -0.04 0.02 0.06 -0.05 0.01 0.01 0.00 0.02 28 29 30 A A A Frequencies -- 1198.7991 1277.9597 1281.6193 Red. masses -- 2.0724 8.7057 1.2810 Frc consts -- 1.7548 8.3770 1.2397 IR Inten -- 1.2755 13.4312 0.6601 Atom AN X Y Z X Y Z X Y Z 1 1 -0.03 0.12 0.14 0.00 -0.06 -0.20 0.04 -0.05 0.03 2 6 -0.04 -0.11 -0.09 0.05 0.06 0.01 -0.02 0.03 0.00 3 1 -0.02 0.08 -0.54 -0.03 -0.01 0.19 0.06 -0.01 0.09 4 1 0.11 0.18 -0.03 -0.06 -0.11 0.03 -0.03 -0.03 -0.05 5 6 0.09 0.06 0.18 -0.04 -0.05 -0.07 0.02 -0.01 -0.01 6 1 0.23 -0.07 0.50 -0.25 0.01 -0.20 0.17 0.08 -0.21 7 6 -0.08 0.06 -0.06 -0.02 -0.02 0.00 -0.06 0.00 0.02 8 1 -0.25 0.15 -0.06 0.35 -0.15 0.02 0.38 -0.10 0.05 9 6 0.06 -0.03 0.03 0.01 -0.03 0.03 0.03 -0.04 0.05 10 1 0.09 -0.05 -0.13 -0.05 -0.14 -0.07 -0.18 -0.39 -0.16 11 1 -0.10 0.10 0.04 0.08 0.23 0.08 0.20 0.51 0.15 12 6 -0.04 0.02 -0.03 -0.01 0.03 -0.04 -0.04 0.05 -0.08 13 1 0.04 0.16 0.11 -0.02 0.08 0.11 -0.01 0.21 0.22 14 1 0.07 -0.12 -0.03 0.02 -0.11 -0.05 0.07 -0.22 -0.10 15 1 0.02 -0.09 0.03 0.04 -0.05 0.08 0.05 -0.08 0.14 16 8 -0.04 -0.02 0.03 -0.02 0.08 0.51 0.00 -0.02 -0.04 17 8 0.02 0.00 -0.06 0.02 -0.07 -0.47 0.00 0.01 0.03 18 8 0.02 -0.01 0.01 0.00 0.02 0.01 0.00 0.01 0.00 19 8 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.01 -0.02 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1343.1258 1345.3553 1373.1016 Red. masses -- 1.3041 1.1489 1.4997 Frc consts -- 1.3861 1.2252 1.6659 IR Inten -- 2.2841 8.7525 1.8180 Atom AN X Y Z X Y Z X Y Z 1 1 0.01 0.03 0.07 -0.03 0.02 -0.06 0.00 0.18 0.22 2 6 0.00 -0.02 0.00 0.02 0.01 0.00 0.02 -0.05 -0.02 3 1 -0.01 -0.01 -0.03 -0.06 0.01 0.01 -0.09 -0.09 0.10 4 1 0.01 0.04 0.09 -0.01 -0.05 -0.02 0.03 0.09 0.28 5 6 0.01 0.02 -0.05 -0.06 0.00 0.03 -0.09 0.06 -0.15 6 1 -0.42 -0.14 0.33 0.63 0.11 -0.21 0.38 -0.26 0.60 7 6 0.04 -0.06 0.04 -0.02 0.01 0.00 0.02 0.00 0.04 8 1 -0.04 0.51 0.12 0.31 0.42 0.09 0.28 -0.03 0.06 9 6 -0.08 -0.08 -0.01 -0.03 -0.05 0.02 0.03 0.04 0.02 10 1 0.10 0.17 0.06 0.27 0.35 0.07 -0.14 -0.20 -0.06 11 1 0.29 0.40 0.10 -0.07 0.00 0.03 -0.10 -0.14 -0.02 12 6 0.04 0.02 -0.03 0.03 -0.02 -0.01 -0.02 -0.01 0.00 13 1 -0.08 -0.03 0.10 0.00 -0.02 0.04 0.03 0.04 -0.02 14 1 -0.07 -0.02 -0.04 -0.05 0.08 0.00 0.06 -0.02 0.01 15 1 0.03 0.09 0.13 -0.03 0.14 0.06 -0.01 -0.04 -0.02 16 8 0.01 0.02 0.00 -0.01 -0.03 0.00 0.01 0.00 0.01 17 8 0.00 0.00 0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 18 8 0.00 -0.01 -0.03 0.00 -0.01 -0.02 -0.01 -0.01 -0.01 19 8 0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 20 1 -0.09 0.07 -0.04 -0.06 0.05 -0.03 0.07 -0.05 0.03 34 35 36 A A A Frequencies -- 1385.7258 1403.3926 1425.6206 Red. masses -- 1.4655 1.2135 1.2986 Frc consts -- 1.6580 1.4082 1.5551 IR Inten -- 2.4684 20.1840 23.1270 Atom AN X Y Z X Y Z X Y Z 1 1 0.11 -0.05 0.17 0.02 0.02 0.04 -0.13 -0.07 -0.23 2 6 -0.03 0.00 -0.03 0.00 0.00 -0.01 0.00 -0.01 0.07 3 1 0.14 -0.07 0.12 -0.02 -0.02 0.04 0.03 0.12 -0.24 4 1 -0.02 0.07 0.13 -0.02 -0.01 0.05 0.07 -0.01 -0.24 5 6 0.07 -0.02 -0.04 -0.02 0.00 0.00 0.03 0.00 -0.02 6 1 -0.27 -0.12 0.17 0.18 -0.01 0.02 -0.25 -0.03 0.05 7 6 -0.14 0.08 -0.03 0.04 0.05 0.01 -0.06 -0.06 -0.02 8 1 0.51 -0.40 -0.06 -0.22 -0.33 -0.07 0.33 0.31 0.06 9 6 0.00 -0.05 0.00 -0.05 -0.06 -0.03 0.04 0.04 0.03 10 1 0.34 0.40 0.06 0.10 0.17 0.07 -0.02 -0.05 -0.03 11 1 -0.10 -0.04 -0.01 0.19 0.23 0.04 -0.17 -0.18 -0.03 12 6 0.02 -0.01 0.01 0.02 -0.01 -0.01 -0.02 -0.05 -0.02 13 1 0.00 -0.03 0.01 0.00 0.03 0.10 0.08 0.10 0.09 14 1 -0.02 0.09 0.02 -0.07 0.08 -0.01 0.13 0.21 0.04 15 1 -0.01 0.05 0.03 -0.02 0.11 0.05 -0.05 0.09 0.16 16 8 0.01 0.01 -0.01 0.00 0.00 0.00 0.01 0.01 -0.01 17 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 18 8 0.01 0.00 0.03 0.00 0.04 -0.01 0.01 0.04 -0.02 19 8 0.01 -0.01 0.00 -0.04 -0.01 0.01 -0.03 -0.01 0.01 20 1 -0.09 0.06 -0.04 0.58 -0.43 0.29 0.40 -0.30 0.20 37 38 39 A A A Frequencies -- 1428.5132 1431.4011 1493.4881 Red. masses -- 1.2317 1.3511 1.0491 Frc consts -- 1.4809 1.6311 1.3787 IR Inten -- 24.8627 27.2489 5.2206 Atom AN X Y Z X Y Z X Y Z 1 1 -0.07 0.01 -0.09 -0.26 -0.06 -0.40 -0.34 0.52 -0.01 2 6 0.01 -0.01 0.03 0.01 -0.02 0.13 0.01 -0.04 -0.01 3 1 -0.02 0.04 -0.08 0.00 0.20 -0.41 -0.09 -0.18 0.38 4 1 0.04 0.00 -0.09 0.14 -0.01 -0.39 0.29 0.36 -0.25 5 6 -0.02 0.00 -0.02 -0.02 0.01 -0.07 0.02 -0.03 0.01 6 1 0.05 -0.03 0.06 0.14 -0.10 0.18 -0.07 0.01 -0.09 7 6 0.04 0.04 0.01 0.00 0.05 0.02 -0.01 -0.01 -0.01 8 1 -0.17 -0.25 -0.05 0.05 -0.28 -0.02 0.00 0.02 0.00 9 6 -0.01 0.00 -0.01 -0.01 -0.04 -0.02 0.02 -0.01 -0.02 10 1 -0.06 -0.03 0.06 0.05 0.10 0.11 -0.06 0.01 0.25 11 1 0.02 0.07 0.01 0.03 0.17 0.02 -0.20 0.16 0.00 12 6 -0.01 -0.10 -0.06 0.02 0.05 0.03 0.00 0.00 0.00 13 1 0.19 0.29 0.32 -0.09 -0.13 -0.13 0.01 -0.01 -0.04 14 1 0.11 0.48 0.05 -0.08 -0.23 -0.03 0.05 -0.02 0.00 15 1 -0.14 0.34 0.31 0.06 -0.12 -0.14 0.01 0.00 0.03 16 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 18 8 -0.01 -0.03 0.02 0.00 -0.01 0.01 0.00 0.00 0.00 19 8 0.02 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 20 1 -0.28 0.20 -0.14 -0.11 0.08 -0.05 0.01 -0.01 0.00 40 41 42 A A A Frequencies -- 1500.7313 1506.0528 1511.3219 Red. masses -- 1.0526 1.0473 1.0511 Frc consts -- 1.3967 1.3996 1.4145 IR Inten -- 4.0192 0.7622 6.5057 Atom AN X Y Z X Y Z X Y Z 1 1 0.06 -0.26 -0.15 -0.08 -0.12 -0.23 0.11 -0.03 0.13 2 6 -0.03 0.00 -0.01 -0.03 -0.01 0.00 0.01 0.01 0.00 3 1 0.44 -0.01 -0.05 0.48 -0.06 0.04 -0.20 0.05 -0.06 4 1 0.02 0.20 0.29 0.15 0.36 0.20 -0.12 -0.22 -0.03 5 6 -0.03 0.01 0.00 -0.02 0.00 0.00 0.01 0.01 0.00 6 1 0.04 0.01 -0.01 0.03 0.00 -0.02 -0.07 -0.01 0.03 7 6 0.02 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 8 1 -0.04 0.03 0.00 -0.01 0.05 0.01 0.04 0.04 0.01 9 6 0.01 -0.02 -0.02 0.02 0.01 0.01 0.04 -0.02 -0.01 10 1 -0.09 0.02 0.33 -0.02 -0.06 -0.06 -0.10 -0.05 0.32 11 1 -0.25 0.20 0.00 0.01 -0.04 0.00 -0.31 0.21 0.01 12 6 -0.03 0.00 0.01 0.03 -0.01 0.00 0.01 -0.02 0.03 13 1 0.15 0.01 -0.34 -0.06 0.08 0.35 0.30 0.27 0.03 14 1 0.37 -0.17 0.04 -0.47 0.11 -0.05 -0.32 -0.19 -0.06 15 1 -0.05 0.14 0.19 -0.01 -0.05 -0.32 -0.17 0.29 -0.42 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.01 -0.01 0.01 0.00 0.00 0.00 0.01 -0.01 0.00 43 44 45 A A A Frequencies -- 1519.2441 3046.9538 3050.5020 Red. masses -- 1.0710 1.0823 1.0377 Frc consts -- 1.4564 5.9200 5.6895 IR Inten -- 14.0975 3.7856 20.1498 Atom AN X Y Z X Y Z X Y Z 1 1 0.11 -0.09 0.08 -0.01 -0.01 0.01 0.00 0.00 0.00 2 6 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 -0.07 0.04 -0.07 0.00 0.01 0.00 0.00 0.00 0.00 4 1 -0.10 -0.15 0.05 0.01 -0.01 0.00 0.00 0.00 0.00 5 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.04 0.01 0.02 0.00 -0.04 -0.02 0.00 -0.03 -0.01 7 6 0.00 -0.01 0.00 0.01 0.01 -0.08 0.00 0.00 -0.01 8 1 -0.02 0.00 0.00 -0.08 -0.15 0.94 -0.01 -0.02 0.11 9 6 0.05 0.00 -0.04 0.00 0.00 0.02 0.00 0.00 0.00 10 1 -0.13 -0.02 0.41 0.02 -0.02 0.01 0.02 -0.02 0.01 11 1 -0.38 0.17 -0.03 0.01 0.04 -0.23 0.00 0.01 -0.07 12 6 0.02 0.02 -0.03 0.00 0.01 0.00 0.00 -0.04 -0.03 13 1 -0.37 -0.23 0.27 0.06 -0.06 0.03 -0.39 0.39 -0.19 14 1 -0.08 0.31 0.02 0.01 0.01 -0.07 -0.09 -0.10 0.63 15 1 0.19 -0.36 0.16 -0.06 -0.02 0.01 0.43 0.17 -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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 3068.5714 3074.4470 3105.3910 Red. masses -- 1.0611 1.0384 1.0969 Frc consts -- 5.8870 5.7827 6.2321 IR Inten -- 14.6185 16.3728 2.9597 Atom AN X Y Z X Y Z X Y Z 1 1 0.17 0.11 -0.09 -0.42 -0.26 0.23 -0.02 -0.01 0.01 2 6 0.00 0.00 0.02 -0.01 0.01 -0.05 0.00 0.01 0.00 3 1 -0.01 -0.16 -0.06 0.03 0.47 0.19 0.00 -0.08 -0.03 4 1 -0.16 0.09 -0.04 0.49 -0.29 0.11 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.02 6 1 0.00 -0.03 -0.01 0.00 0.01 0.00 0.00 0.47 0.20 7 6 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.02 -0.03 0.21 -0.01 -0.01 0.05 0.00 0.00 -0.03 9 6 0.03 -0.01 -0.05 0.01 -0.01 -0.02 0.03 -0.03 0.03 10 1 -0.34 0.28 -0.13 -0.14 0.11 -0.05 -0.37 0.30 -0.12 11 1 -0.05 -0.14 0.77 -0.01 -0.05 0.26 0.02 0.04 -0.22 12 6 -0.01 -0.01 0.01 0.00 0.00 0.00 -0.03 0.03 -0.04 13 1 -0.03 0.03 -0.01 -0.01 0.01 0.00 0.33 -0.34 0.15 14 1 0.01 0.01 -0.05 0.00 0.00 -0.01 -0.07 -0.06 0.40 15 1 0.09 0.03 -0.01 0.04 0.02 -0.01 0.09 0.05 -0.02 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 3110.4539 3127.0858 3131.7402 Red. masses -- 1.0896 1.1026 1.1004 Frc consts -- 6.2108 6.3525 6.3589 IR Inten -- 6.4521 31.8041 30.0804 Atom AN X Y Z X Y Z X Y Z 1 1 -0.02 -0.01 0.01 0.03 0.02 -0.02 0.02 0.01 -0.01 2 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 -0.01 -0.10 -0.04 0.00 0.04 0.01 0.00 0.03 0.01 4 1 0.06 -0.03 0.01 0.02 -0.02 0.01 0.00 0.00 0.00 5 6 0.00 -0.06 -0.03 0.00 0.01 0.00 0.00 0.01 0.00 6 1 0.00 0.77 0.33 0.00 -0.06 -0.03 0.00 -0.09 -0.04 7 6 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 8 1 -0.01 -0.01 0.08 -0.01 -0.01 0.06 0.00 0.00 0.02 9 6 -0.02 0.02 -0.02 -0.03 0.03 -0.04 -0.02 0.02 -0.02 10 1 0.28 -0.23 0.09 0.37 -0.30 0.12 0.27 -0.22 0.09 11 1 -0.02 -0.03 0.19 -0.03 -0.06 0.37 -0.01 -0.02 0.11 12 6 0.01 -0.02 0.02 0.02 0.04 -0.06 -0.08 0.00 0.01 13 1 -0.16 0.16 -0.07 0.23 -0.23 0.09 0.30 -0.33 0.15 14 1 0.03 0.03 -0.19 -0.08 -0.08 0.57 0.00 0.02 -0.13 15 1 0.02 0.01 0.00 -0.36 -0.14 0.04 0.71 0.30 -0.10 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3150.5536 3162.7063 3822.0857 Red. masses -- 1.1022 1.1030 1.0685 Frc consts -- 6.4457 6.5003 9.1964 IR Inten -- 12.6352 8.4485 39.1592 Atom AN X Y Z X Y Z X Y Z 1 1 0.55 0.35 -0.32 0.28 0.16 -0.16 0.00 0.00 0.00 2 6 -0.09 0.00 0.01 0.00 -0.09 -0.01 0.00 0.00 0.00 3 1 -0.02 0.01 0.01 0.05 0.76 0.32 0.00 0.00 0.00 4 1 0.57 -0.35 0.14 -0.33 0.18 -0.08 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 -0.01 0.00 0.00 0.14 0.07 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.02 0.02 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 11 1 0.00 0.01 -0.05 0.00 0.00 -0.02 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 -0.01 0.01 -0.01 0.00 0.00 0.00 14 1 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 0.00 15 1 0.00 0.00 0.00 -0.01 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 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.04 -0.03 20 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.62 -0.59 0.51 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 1 and mass 1.00783 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 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 8 and mass 15.99491 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 1 and mass 1.00783 Molecular mass: 135.06573 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1103.556081445.306901771.83701 X 0.99428 0.09173 0.05476 Y -0.09076 0.99567 -0.02001 Z -0.05636 0.01493 0.99830 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07849 0.05993 0.04888 Rotational constants (GHZ): 1.63539 1.24869 1.01857 Zero-point vibrational energy 435900.0 (Joules/Mol) 104.18260 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 52.77 111.17 146.34 176.82 271.17 (Kelvin) 283.65 309.67 341.31 386.67 395.84 470.13 514.96 670.71 744.46 816.99 893.56 1102.11 1232.55 1272.83 1355.48 1416.62 1483.27 1504.94 1531.07 1628.39 1653.67 1678.99 1724.80 1838.70 1843.96 1932.46 1935.66 1975.58 1993.75 2019.17 2051.15 2055.31 2059.46 2148.79 2159.21 2166.87 2174.45 2185.85 4383.88 4388.99 4414.98 4423.44 4467.96 4475.24 4499.17 4505.87 4532.94 4550.42 5499.12 Zero-point correction= 0.166026 (Hartree/Particle) Thermal correction to Energy= 0.177128 Thermal correction to Enthalpy= 0.178072 Thermal correction to Gibbs Free Energy= 0.128262 Sum of electronic and zero-point Energies= -497.696179 Sum of electronic and thermal Energies= -497.685077 Sum of electronic and thermal Enthalpies= -497.684133 Sum of electronic and thermal Free Energies= -497.733943 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 111.149 38.447 104.833 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.614 Rotational 0.889 2.981 29.426 Vibrational 109.372 32.485 33.416 Vibration 1 0.594 1.982 5.431 Vibration 2 0.599 1.964 3.959 Vibration 3 0.604 1.948 3.421 Vibration 4 0.610 1.930 3.054 Vibration 5 0.633 1.856 2.243 Vibration 6 0.637 1.844 2.160 Vibration 7 0.645 1.818 1.999 Vibration 8 0.656 1.784 1.824 Vibration 9 0.673 1.731 1.604 Vibration 10 0.677 1.719 1.564 Vibration 11 0.710 1.622 1.276 Vibration 12 0.733 1.559 1.131 Vibration 13 0.824 1.325 0.748 Vibration 14 0.872 1.211 0.616 Vibration 15 0.924 1.101 0.508 Q Log10(Q) Ln(Q) Total Bot 0.100847D-58 -58.996335 -135.844082 Total V=0 0.234397D+18 17.369953 39.995794 Vib (Bot) 0.135808D-72 -72.867074 -167.782638 Vib (Bot) 1 0.564305D+01 0.751514 1.730424 Vib (Bot) 2 0.266645D+01 0.425933 0.980747 Vib (Bot) 3 0.201706D+01 0.304719 0.701641 Vib (Bot) 4 0.166170D+01 0.220552 0.507840 Vib (Bot) 5 0.106251D+01 0.026332 0.060631 Vib (Bot) 6 0.101251D+01 0.005399 0.012433 Vib (Bot) 7 0.920836D+00 -0.035818 -0.082473 Vib (Bot) 8 0.827613D+00 -0.082173 -0.189210 Vib (Bot) 9 0.719581D+00 -0.142920 -0.329086 Vib (Bot) 10 0.700617D+00 -0.154519 -0.355794 Vib (Bot) 11 0.572952D+00 -0.241882 -0.556954 Vib (Bot) 12 0.512820D+00 -0.290035 -0.667830 Vib (Bot) 13 0.363000D+00 -0.440094 -1.013353 Vib (Bot) 14 0.312689D+00 -0.504887 -1.162546 Vib (Bot) 15 0.271618D+00 -0.566042 -1.303360 Vib (V=0) 0.315656D+04 3.499214 8.057238 Vib (V=0) 1 0.616515D+01 0.789944 1.818913 Vib (V=0) 2 0.321292D+01 0.506900 1.167180 Vib (V=0) 3 0.257811D+01 0.411301 0.947056 Vib (V=0) 4 0.223529D+01 0.349335 0.804372 Vib (V=0) 5 0.167427D+01 0.223827 0.515380 Vib (V=0) 6 0.162924D+01 0.211984 0.488112 Vib (V=0) 7 0.154783D+01 0.189722 0.436851 Vib (V=0) 8 0.146692D+01 0.166408 0.383168 Vib (V=0) 9 0.137624D+01 0.138694 0.319355 Vib (V=0) 10 0.136073D+01 0.133773 0.308025 Vib (V=0) 11 0.126044D+01 0.100523 0.231463 Vib (V=0) 12 0.121623D+01 0.085016 0.195756 Vib (V=0) 13 0.111787D+01 0.048393 0.111429 Vib (V=0) 14 0.108972D+01 0.037317 0.085925 Vib (V=0) 15 0.106901D+01 0.028983 0.066736 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.616983D+08 7.790273 17.937766 Rotational 0.601777D+06 5.779436 13.307642 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000014762 -0.000004223 0.000001912 2 6 -0.000002896 0.000003595 -0.000007163 3 1 -0.000001672 -0.000000547 0.000006600 4 1 -0.000000104 0.000003852 0.000002223 5 6 -0.000021033 -0.000017302 0.000041376 6 1 0.000003691 0.000002601 -0.000005287 7 6 0.000025840 -0.000000346 -0.000028299 8 1 -0.000002879 0.000004447 0.000008112 9 6 -0.000006596 0.000004958 0.000005143 10 1 0.000002367 -0.000006762 -0.000002509 11 1 -0.000008739 0.000002452 -0.000009818 12 6 -0.000003493 -0.000008806 -0.000000904 13 1 0.000003106 0.000000214 -0.000002984 14 1 -0.000001256 0.000004907 0.000004762 15 1 0.000004296 0.000000539 0.000002507 16 8 0.000000621 -0.000023206 -0.000118981 17 8 -0.000002012 0.000020718 0.000094093 18 8 0.000013480 0.000001387 0.000023261 19 8 -0.000011194 0.000019708 -0.000023922 20 1 -0.000006287 -0.000008185 0.000009878 ------------------------------------------------------------------- Cartesian Forces: Max 0.000118981 RMS 0.000022713 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000096275 RMS 0.000012189 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 --- 0.00085 0.00166 0.00251 0.00501 0.00546 Eigenvalues --- 0.00771 0.00867 0.03424 0.03770 0.03904 Eigenvalues --- 0.04230 0.04385 0.04520 0.04599 0.04658 Eigenvalues --- 0.05222 0.05736 0.06694 0.06977 0.07153 Eigenvalues --- 0.10897 0.12207 0.12523 0.12952 0.14318 Eigenvalues --- 0.14868 0.15706 0.16165 0.18166 0.18968 Eigenvalues --- 0.19194 0.20035 0.22032 0.24726 0.26942 Eigenvalues --- 0.28691 0.29817 0.31421 0.31920 0.32761 Eigenvalues --- 0.33585 0.33832 0.33996 0.34501 0.34540 Eigenvalues --- 0.34627 0.34778 0.34803 0.34932 0.35359 Eigenvalues --- 0.35433 0.43684 0.52375 0.54033 Angle between quadratic step and forces= 78.71 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00065240 RMS(Int)= 0.00000044 Iteration 2 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05728 -0.00001 0.00000 -0.00001 -0.00001 2.05727 R2 2.05526 0.00000 0.00000 0.00000 0.00000 2.05525 R3 2.05653 0.00000 0.00000 0.00000 0.00000 2.05654 R4 2.85801 0.00001 0.00000 -0.00004 -0.00004 2.85797 R5 2.05805 0.00000 0.00000 0.00000 0.00000 2.05804 R6 2.87930 0.00000 0.00000 -0.00003 -0.00003 2.87927 R7 2.75875 0.00001 0.00000 0.00014 0.00014 2.75890 R8 2.06818 -0.00001 0.00000 -0.00004 -0.00004 2.06813 R9 2.88011 0.00001 0.00000 0.00003 0.00003 2.88014 R10 2.68826 0.00002 0.00000 0.00007 0.00007 2.68832 R11 2.05898 0.00000 0.00000 -0.00001 -0.00001 2.05897 R12 2.06283 -0.00001 0.00000 -0.00002 -0.00002 2.06281 R13 2.88046 0.00000 0.00000 0.00001 0.00001 2.88046 R14 2.06055 0.00000 0.00000 0.00000 0.00000 2.06055 R15 2.06194 0.00000 0.00000 -0.00001 -0.00001 2.06193 R16 2.05786 0.00000 0.00000 -0.00001 -0.00001 2.05785 R17 2.45518 -0.00010 0.00000 -0.00022 -0.00022 2.45496 R18 2.68610 0.00002 0.00000 0.00009 0.00009 2.68619 R19 1.81982 -0.00001 0.00000 -0.00003 -0.00003 1.81979 A1 1.89217 0.00000 0.00000 0.00004 0.00004 1.89221 A2 1.89045 -0.00001 0.00000 -0.00010 -0.00010 1.89035 A3 1.91645 0.00001 0.00000 -0.00001 -0.00001 1.91644 A4 1.90520 0.00000 0.00000 -0.00002 -0.00002 1.90518 A5 1.93741 0.00001 0.00000 0.00015 0.00015 1.93756 A6 1.92130 0.00000 0.00000 -0.00006 -0.00006 1.92123 A7 1.94349 -0.00001 0.00000 0.00001 0.00001 1.94351 A8 2.02015 0.00003 0.00000 0.00013 0.00013 2.02029 A9 1.84876 0.00001 0.00000 0.00006 0.00006 1.84883 A10 1.89000 0.00000 0.00000 0.00005 0.00005 1.89005 A11 1.84344 0.00000 0.00000 -0.00014 -0.00014 1.84330 A12 1.90953 -0.00002 0.00000 -0.00015 -0.00015 1.90938 A13 1.87037 0.00000 0.00000 0.00002 0.00002 1.87039 A14 1.98693 0.00000 0.00000 0.00001 0.00001 1.98694 A15 1.84559 0.00000 0.00000 0.00006 0.00006 1.84565 A16 1.91169 0.00000 0.00000 0.00001 0.00001 1.91171 A17 1.89969 0.00000 0.00000 -0.00004 -0.00004 1.89965 A18 1.94588 0.00000 0.00000 -0.00006 -0.00006 1.94582 A19 1.86038 0.00000 0.00000 0.00003 0.00003 1.86040 A20 1.90859 0.00001 0.00000 0.00001 0.00001 1.90860 A21 1.98569 -0.00001 0.00000 0.00001 0.00001 1.98570 A22 1.85922 0.00000 0.00000 0.00000 0.00000 1.85921 A23 1.91244 0.00000 0.00000 -0.00008 -0.00008 1.91236 A24 1.93201 0.00000 0.00000 0.00003 0.00003 1.93204 A25 1.95974 0.00000 0.00000 0.00005 0.00005 1.95979 A26 1.93925 -0.00001 0.00000 -0.00007 -0.00007 1.93918 A27 1.92820 0.00000 0.00000 -0.00002 -0.00002 1.92819 A28 1.88035 0.00000 0.00000 0.00000 0.00000 1.88036 A29 1.87264 0.00000 0.00000 0.00001 0.00001 1.87264 A30 1.88039 0.00000 0.00000 0.00003 0.00003 1.88042 A31 1.95592 0.00001 0.00000 0.00006 0.00006 1.95598 A32 1.88742 -0.00001 0.00000 -0.00007 -0.00007 1.88735 A33 1.76588 0.00000 0.00000 -0.00006 -0.00006 1.76582 D1 -1.10733 0.00000 0.00000 0.00172 0.00172 -1.10561 D2 1.06104 0.00001 0.00000 0.00190 0.00190 1.06294 D3 -3.10302 0.00000 0.00000 0.00184 0.00184 -3.10118 D4 3.08390 0.00000 0.00000 0.00157 0.00157 3.08547 D5 -1.03093 0.00001 0.00000 0.00176 0.00176 -1.02917 D6 1.08820 0.00000 0.00000 0.00170 0.00170 1.08990 D7 0.97243 0.00000 0.00000 0.00155 0.00155 0.97398 D8 3.14079 0.00001 0.00000 0.00173 0.00173 -3.14066 D9 -1.02327 0.00000 0.00000 0.00167 0.00167 -1.02160 D10 2.91723 0.00000 0.00000 -0.00038 -0.00038 2.91686 D11 -1.24940 -0.00001 0.00000 -0.00034 -0.00034 -1.24973 D12 0.89272 0.00000 0.00000 -0.00037 -0.00037 0.89235 D13 -1.17008 0.00001 0.00000 -0.00022 -0.00022 -1.17029 D14 0.94648 0.00000 0.00000 -0.00017 -0.00017 0.94630 D15 3.08859 0.00000 0.00000 -0.00021 -0.00021 3.08839 D16 0.83101 -0.00001 0.00000 -0.00043 -0.00043 0.83057 D17 2.94757 -0.00001 0.00000 -0.00039 -0.00039 2.94717 D18 -1.19351 -0.00001 0.00000 -0.00043 -0.00043 -1.19393 D19 2.88626 -0.00001 0.00000 0.00019 0.00019 2.88645 D20 0.82280 0.00000 0.00000 0.00021 0.00021 0.82301 D21 -1.20804 0.00001 0.00000 0.00030 0.00030 -1.20774 D22 3.02665 0.00001 0.00000 0.00025 0.00025 3.02690 D23 1.02326 0.00000 0.00000 0.00023 0.00023 1.02349 D24 -1.14679 0.00000 0.00000 0.00018 0.00018 -1.14660 D25 -1.16315 0.00000 0.00000 0.00030 0.00030 -1.16285 D26 3.11664 0.00000 0.00000 0.00028 0.00028 3.11693 D27 0.94660 0.00000 0.00000 0.00023 0.00023 0.94683 D28 0.94051 0.00000 0.00000 0.00021 0.00021 0.94072 D29 -1.06288 0.00000 0.00000 0.00020 0.00020 -1.06268 D30 3.05026 0.00000 0.00000 0.00014 0.00014 3.05041 D31 2.87265 0.00000 0.00000 -0.00039 -0.00039 2.87227 D32 0.86819 0.00000 0.00000 -0.00042 -0.00042 0.86777 D33 -1.24250 0.00000 0.00000 -0.00037 -0.00037 -1.24287 D34 1.19900 0.00000 0.00000 -0.00079 -0.00079 1.19820 D35 -0.90831 0.00000 0.00000 -0.00078 -0.00078 -0.90909 D36 -2.99442 0.00000 0.00000 -0.00076 -0.00076 -2.99518 D37 -3.00385 0.00000 0.00000 -0.00080 -0.00080 -3.00465 D38 1.17204 0.00000 0.00000 -0.00079 -0.00079 1.17124 D39 -0.91407 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,-0.00000191,0.00000290,-0.00000360,0.00000716,0.00000167,0.00000055,- 0.00000660,0.00000010,-0.00000385,-0.00000222,0.00002103,0.00001730,-0 .00004138,-0.00000369,-0.00000260,0.00000529,-0.00002584,0.00000035,0. 00002830,0.00000288,-0.00000445,-0.00000811,0.00000660,-0.00000496,-0. 00000514,-0.00000237,0.00000676,0.00000251,0.00000874,-0.00000245,0.00 000982,0.00000349,0.00000881,0.00000090,-0.00000311,-0.00000021,0.0000 0298,0.00000126,-0.00000491,-0.00000476,-0.00000430,-0.00000054,-0.000 00251,-0.00000062,0.00002321,0.00011898,0.00000201,-0.00002072,-0.0000 9409,-0.00001348,-0.00000139,-0.00002326,0.00001119,-0.00001971,0.0000 2392,0.00000629,0.00000819,-0.00000988\\\@ I DO NOT KNOW WHAT I MAY APPEAR TO THE WORLD; BUT TO MYSELF I SEEM TO HAVE BEEN ONLY LIKE A BOY PLAYING ON THE SEASHORE, AND DIVERTING MYSELF IN NOW AND THEN FINDING A SMOOTHER PEBBLE OR A PRETTIER SHELL THAN ORDINARY, WHILST THE GREAT OCEAN OF TRUTH LAY ALL UNDISCOVERED BEFORE ME. -- NEWTON (1642-1726) Job cpu time: 4 days 5 hours 1 minutes 38.1 seconds. File lengths (MBytes): RWF= 1054 Int= 0 D2E= 0 Chk= 44 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 15 09:14:25 2017.