Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/8204115/Gau-22741.inp" -scrdir="/scratch/8204115/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 22756. 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 25-Nov-2017 ****************************************** %mem=24gb %nprocshared=8 Will use up to 8 processors via shared memory. %chk=23-hp-ss-avtz-16ooh-15-p131.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 -0.00943 2.65864 0.86221 6 0.83606 2.26246 0.29051 1 0.76957 2.64825 -0.73358 1 1.76537 2.62894 0.73634 6 0.82879 0.73398 0.29673 1 0.95051 0.34646 1.31466 6 -0.44964 0.16137 -0.34431 1 -0.47531 0.48082 -1.39716 6 -1.71668 0.51999 0.34807 1 -1.68398 0.71736 1.41768 6 -3.04863 0.39182 -0.31357 1 -2.96654 0.42886 -1.40639 1 -3.73493 1.18593 0.00967 1 -3.54652 -0.56146 -0.0625 8 1.97711 0.34544 -0.47116 8 2.42706 -0.96529 -0.04058 1 1.761 -1.54221 -0.46674 8 -0.32298 -1.2895 -0.55546 8 -0.37147 -1.9602 0.74324 1 -1.20697 -2.45278 0.65286 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0948 estimate D2E/DX2 ! ! R2 R(2,3) 1.0964 estimate D2E/DX2 ! ! R3 R(2,4) 1.0939 estimate D2E/DX2 ! ! R4 R(2,5) 1.5285 estimate D2E/DX2 ! ! R5 R(5,6) 1.096 estimate D2E/DX2 ! ! R6 R(5,7) 1.5405 estimate D2E/DX2 ! ! R7 R(5,15) 1.435 estimate D2E/DX2 ! ! R8 R(7,8) 1.1005 estimate D2E/DX2 ! ! R9 R(7,9) 1.4877 estimate D2E/DX2 ! ! R10 R(7,18) 1.4716 estimate D2E/DX2 ! ! R11 R(9,10) 1.0882 estimate D2E/DX2 ! ! R12 R(9,11) 1.4928 estimate D2E/DX2 ! ! R13 R(11,12) 1.0965 estimate D2E/DX2 ! ! R14 R(11,13) 1.0982 estimate D2E/DX2 ! ! R15 R(11,14) 1.1044 estimate D2E/DX2 ! ! R16 R(15,16) 1.4512 estimate D2E/DX2 ! ! R17 R(16,17) 0.9788 estimate D2E/DX2 ! ! R18 R(18,19) 1.4625 estimate D2E/DX2 ! ! R19 R(19,20) 0.9741 estimate D2E/DX2 ! ! A1 A(1,2,3) 108.275 estimate D2E/DX2 ! ! A2 A(1,2,4) 108.7842 estimate D2E/DX2 ! ! A3 A(1,2,5) 110.8584 estimate D2E/DX2 ! ! A4 A(3,2,4) 108.3196 estimate D2E/DX2 ! ! A5 A(3,2,5) 110.8171 estimate D2E/DX2 ! ! A6 A(4,2,5) 109.7182 estimate D2E/DX2 ! ! A7 A(2,5,6) 110.9051 estimate D2E/DX2 ! ! A8 A(2,5,7) 111.9596 estimate D2E/DX2 ! ! A9 A(2,5,15) 105.3528 estimate D2E/DX2 ! ! A10 A(6,5,7) 110.3181 estimate D2E/DX2 ! ! A11 A(6,5,15) 108.2033 estimate D2E/DX2 ! ! A12 A(7,5,15) 109.9238 estimate D2E/DX2 ! ! A13 A(5,7,8) 108.0316 estimate D2E/DX2 ! ! A14 A(5,7,9) 115.0556 estimate D2E/DX2 ! ! A15 A(5,7,18) 110.7774 estimate D2E/DX2 ! ! A16 A(8,7,9) 110.8174 estimate D2E/DX2 ! ! A17 A(8,7,18) 98.6806 estimate D2E/DX2 ! ! A18 A(9,7,18) 112.1933 estimate D2E/DX2 ! ! A19 A(7,9,10) 118.3979 estimate D2E/DX2 ! ! A20 A(7,9,11) 122.2036 estimate D2E/DX2 ! ! A21 A(10,9,11) 118.5593 estimate D2E/DX2 ! ! A22 A(9,11,12) 111.8416 estimate D2E/DX2 ! ! A23 A(9,11,13) 111.4107 estimate D2E/DX2 ! ! A24 A(9,11,14) 112.0623 estimate D2E/DX2 ! ! A25 A(12,11,13) 108.4032 estimate D2E/DX2 ! ! A26 A(12,11,14) 106.827 estimate D2E/DX2 ! ! A27 A(13,11,14) 105.9918 estimate D2E/DX2 ! ! A28 A(5,15,16) 109.5055 estimate D2E/DX2 ! ! A29 A(15,16,17) 101.081 estimate D2E/DX2 ! ! A30 A(7,18,19) 108.7765 estimate D2E/DX2 ! ! A31 A(18,19,20) 100.2503 estimate D2E/DX2 ! ! D1 D(1,2,5,6) -62.8523 estimate D2E/DX2 ! ! D2 D(1,2,5,7) 60.8438 estimate D2E/DX2 ! ! D3 D(1,2,5,15) -179.7019 estimate D2E/DX2 ! ! D4 D(3,2,5,6) 176.8909 estimate D2E/DX2 ! ! D5 D(3,2,5,7) -59.413 estimate D2E/DX2 ! ! D6 D(3,2,5,15) 60.0413 estimate D2E/DX2 ! ! D7 D(4,2,5,6) 57.3209 estimate D2E/DX2 ! ! D8 D(4,2,5,7) -178.9829 estimate D2E/DX2 ! ! D9 D(4,2,5,15) -59.5286 estimate D2E/DX2 ! ! D10 D(2,5,7,8) 62.3106 estimate D2E/DX2 ! ! D11 D(2,5,7,9) -62.0746 estimate D2E/DX2 ! ! D12 D(2,5,7,18) 169.3646 estimate D2E/DX2 ! ! D13 D(6,5,7,8) -173.6643 estimate D2E/DX2 ! ! D14 D(6,5,7,9) 61.9505 estimate D2E/DX2 ! ! D15 D(6,5,7,18) -66.6103 estimate D2E/DX2 ! ! D16 D(15,5,7,8) -54.42 estimate D2E/DX2 ! ! D17 D(15,5,7,9) -178.8052 estimate D2E/DX2 ! ! D18 D(15,5,7,18) 52.634 estimate D2E/DX2 ! ! D19 D(2,5,15,16) 153.6515 estimate D2E/DX2 ! ! D20 D(6,5,15,16) 34.9786 estimate D2E/DX2 ! ! D21 D(7,5,15,16) -85.5516 estimate D2E/DX2 ! ! D22 D(5,7,9,10) -28.1254 estimate D2E/DX2 ! ! D23 D(5,7,9,11) 162.5206 estimate D2E/DX2 ! ! D24 D(8,7,9,10) -151.0344 estimate D2E/DX2 ! ! D25 D(8,7,9,11) 39.6116 estimate D2E/DX2 ! ! D26 D(18,7,9,10) 99.7274 estimate D2E/DX2 ! ! D27 D(18,7,9,11) -69.6266 estimate D2E/DX2 ! ! D28 D(5,7,18,19) 71.1689 estimate D2E/DX2 ! ! D29 D(8,7,18,19) -175.7 estimate D2E/DX2 ! ! D30 D(9,7,18,19) -58.9204 estimate D2E/DX2 ! ! D31 D(7,9,11,12) -23.9655 estimate D2E/DX2 ! ! D32 D(7,9,11,13) -145.4651 estimate D2E/DX2 ! ! D33 D(7,9,11,14) 95.9655 estimate D2E/DX2 ! ! D34 D(10,9,11,12) 166.6969 estimate D2E/DX2 ! ! D35 D(10,9,11,13) 45.1974 estimate D2E/DX2 ! ! D36 D(10,9,11,14) -73.3721 estimate D2E/DX2 ! ! D37 D(5,15,16,17) 76.4873 estimate D2E/DX2 ! ! D38 D(7,18,19,20) 114.1221 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 98 maximum allowed number of steps= 120. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.009434 2.658641 0.862206 2 6 0 0.836064 2.262457 0.290513 3 1 0 0.769571 2.648250 -0.733575 4 1 0 1.765367 2.628936 0.736341 5 6 0 0.828786 0.733975 0.296728 6 1 0 0.950514 0.346459 1.314657 7 6 0 -0.449642 0.161365 -0.344311 8 1 0 -0.475305 0.480823 -1.397161 9 6 0 -1.716676 0.519994 0.348074 10 1 0 -1.683982 0.717357 1.417683 11 6 0 -3.048629 0.391821 -0.313574 12 1 0 -2.966537 0.428861 -1.406388 13 1 0 -3.734926 1.185927 0.009674 14 1 0 -3.546521 -0.561460 -0.062501 15 8 0 1.977110 0.345442 -0.471158 16 8 0 2.427061 -0.965294 -0.040581 17 1 0 1.761001 -1.542213 -0.466739 18 8 0 -0.322980 -1.289504 -0.555456 19 8 0 -0.371465 -1.960202 0.743241 20 1 0 -1.206971 -2.452780 0.652860 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.094834 0.000000 3 H 1.775802 1.096364 0.000000 4 H 1.779506 1.093926 1.775566 0.000000 5 C 2.174102 1.528512 2.174737 2.159009 0.000000 6 H 2.544091 2.175550 3.086460 2.491613 1.095977 7 C 2.808176 2.543743 2.796892 3.487546 1.540517 8 H 3.172486 2.782472 2.586079 3.766541 2.152673 9 C 2.784388 3.091274 3.446863 4.089378 2.554956 10 H 2.623214 3.163618 3.791593 4.002046 2.751512 11 C 3.969589 4.353739 4.454944 5.411244 3.940036 12 H 4.343144 4.549871 4.397371 5.641146 4.171112 13 H 4.095728 4.704438 4.793882 5.732673 4.595011 14 H 4.871870 5.225531 5.420445 6.247634 4.577173 15 O 3.327928 2.357345 2.613415 2.591763 1.435010 16 O 4.459197 3.613761 4.035494 3.736300 2.357069 17 H 4.748443 3.988039 4.314408 4.341187 2.575449 18 O 4.206653 3.830858 4.090391 4.624295 2.479365 19 O 4.634537 4.415194 4.971999 5.062241 2.983046 20 H 5.254003 5.151577 5.643530 5.887750 3.798229 6 7 8 9 10 6 H 0.000000 7 C 2.178732 0.000000 8 H 3.066752 1.100548 0.000000 9 C 2.842235 1.487746 2.142051 0.000000 10 H 2.662470 2.222014 3.072490 1.088156 0.000000 11 C 4.318141 2.609365 2.793578 1.492751 2.228337 12 H 4.770133 2.744872 2.491791 2.156060 3.115053 13 H 4.935690 3.459498 3.619597 2.152049 2.531485 14 H 4.790011 3.192578 3.507141 2.164820 2.700994 15 O 2.059863 2.437027 2.624909 3.787567 4.136380 16 O 2.395320 3.104357 3.515010 4.419015 4.675310 17 H 2.719806 2.793584 3.155856 4.124422 4.530410 18 O 2.792039 1.471614 1.966145 2.456224 3.126195 19 O 2.719344 2.385357 3.248185 2.849056 3.057269 20 H 3.595616 2.898560 3.652937 3.031514 3.295795 11 12 13 14 15 11 C 0.000000 12 H 1.096519 0.000000 13 H 1.098225 1.780113 0.000000 14 H 1.104391 1.767243 1.758996 0.000000 15 O 5.028423 5.032023 5.793528 5.612484 0.000000 16 O 5.647961 5.735852 6.526895 5.987257 1.451166 17 H 5.186182 5.207465 6.154261 5.412492 1.899991 18 O 3.211623 3.265771 4.253058 3.341298 2.823220 19 O 3.716998 4.130729 4.663595 3.561837 3.508071 20 H 3.523841 3.954798 4.477101 3.092301 4.385412 16 17 18 19 20 16 O 0.000000 17 H 0.978817 0.000000 18 O 2.816546 2.101121 0.000000 19 O 3.071802 2.487203 1.462464 0.000000 20 H 3.987438 3.300226 1.895964 0.974101 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 -0.009434 2.658641 0.862206 2 6 0 0.836064 2.262457 0.290513 3 1 0 0.769571 2.648250 -0.733575 4 1 0 1.765367 2.628936 0.736341 5 6 0 0.828786 0.733975 0.296728 6 1 0 0.950514 0.346459 1.314657 7 6 0 -0.449642 0.161365 -0.344311 8 1 0 -0.475305 0.480823 -1.397161 9 6 0 -1.716676 0.519994 0.348074 10 1 0 -1.683982 0.717357 1.417683 11 6 0 -3.048629 0.391821 -0.313574 12 1 0 -2.966537 0.428861 -1.406388 13 1 0 -3.734926 1.185927 0.009674 14 1 0 -3.546521 -0.561460 -0.062501 15 8 0 1.977110 0.345442 -0.471158 16 8 0 2.427061 -0.965294 -0.040581 17 1 0 1.761001 -1.542213 -0.466739 18 8 0 -0.322980 -1.289504 -0.555456 19 8 0 -0.371465 -1.960202 0.743241 20 1 0 -1.206971 -2.452780 0.652860 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0720550 1.2396490 0.8649444 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 503.1364962701 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 503.1250214590 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.09D-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) = -497.833646163 A.U. after 17 cycles NFock= 17 Conv=0.50D-08 -V/T= 2.0064 = 0.0000 = 0.0000 = 0.5000 = 0.7550 S= 0.5025 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7550, 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 -- -19.33029 -19.32268 -19.30354 -19.29186 -10.35806 Alpha occ. eigenvalues -- -10.34750 -10.31851 -10.30047 -10.28808 -1.23165 Alpha occ. eigenvalues -- -1.20686 -1.03120 -1.00295 -0.90212 -0.85232 Alpha occ. eigenvalues -- -0.79118 -0.71646 -0.68915 -0.62236 -0.61437 Alpha occ. eigenvalues -- -0.58537 -0.57848 -0.55085 -0.53610 -0.51697 Alpha occ. eigenvalues -- -0.51227 -0.49235 -0.49017 -0.47931 -0.46485 Alpha occ. eigenvalues -- -0.45247 -0.43358 -0.41228 -0.39019 -0.36704 Alpha occ. eigenvalues -- -0.34654 -0.30263 Alpha virt. eigenvalues -- 0.02248 0.03317 0.03486 0.04126 0.05141 Alpha virt. eigenvalues -- 0.05528 0.05771 0.06082 0.06171 0.07688 Alpha virt. eigenvalues -- 0.07791 0.08271 0.09926 0.10288 0.10552 Alpha virt. eigenvalues -- 0.11214 0.11618 0.11795 0.12266 0.12677 Alpha virt. eigenvalues -- 0.13237 0.13626 0.13984 0.14394 0.15016 Alpha virt. eigenvalues -- 0.15724 0.15838 0.15892 0.16382 0.17974 Alpha virt. eigenvalues -- 0.18210 0.18781 0.19057 0.19802 0.20249 Alpha virt. eigenvalues -- 0.20996 0.21233 0.21521 0.22357 0.22569 Alpha virt. eigenvalues -- 0.22811 0.23481 0.24588 0.24868 0.25267 Alpha virt. eigenvalues -- 0.26401 0.26616 0.26905 0.27213 0.27731 Alpha virt. eigenvalues -- 0.28586 0.28852 0.29359 0.29600 0.30760 Alpha virt. eigenvalues -- 0.31135 0.31181 0.31807 0.32377 0.32575 Alpha virt. eigenvalues -- 0.33462 0.33578 0.33889 0.34549 0.34908 Alpha virt. eigenvalues -- 0.35430 0.35648 0.36661 0.37273 0.37500 Alpha virt. eigenvalues -- 0.38074 0.38685 0.39380 0.39561 0.39838 Alpha virt. eigenvalues -- 0.40736 0.40806 0.41623 0.41913 0.42402 Alpha virt. eigenvalues -- 0.42758 0.43170 0.43484 0.43750 0.44241 Alpha virt. eigenvalues -- 0.44818 0.45701 0.45846 0.46093 0.46590 Alpha virt. eigenvalues -- 0.47012 0.48068 0.48484 0.49142 0.49667 Alpha virt. eigenvalues -- 0.49989 0.50158 0.50482 0.51324 0.51771 Alpha virt. eigenvalues -- 0.52265 0.52877 0.54018 0.54332 0.54822 Alpha virt. eigenvalues -- 0.55258 0.55642 0.55971 0.56824 0.57802 Alpha virt. eigenvalues -- 0.58100 0.58561 0.59866 0.60072 0.60969 Alpha virt. eigenvalues -- 0.61503 0.61946 0.62955 0.63838 0.64764 Alpha virt. eigenvalues -- 0.65325 0.65845 0.66915 0.68064 0.68994 Alpha virt. eigenvalues -- 0.70277 0.70995 0.72255 0.72473 0.72741 Alpha virt. eigenvalues -- 0.73341 0.73975 0.74348 0.75437 0.75957 Alpha virt. eigenvalues -- 0.76366 0.77369 0.77838 0.78830 0.79128 Alpha virt. eigenvalues -- 0.79279 0.79612 0.81223 0.82040 0.82375 Alpha virt. eigenvalues -- 0.82725 0.84159 0.84858 0.84934 0.85822 Alpha virt. eigenvalues -- 0.86025 0.86627 0.87232 0.87681 0.88169 Alpha virt. eigenvalues -- 0.88947 0.89796 0.90670 0.91247 0.91745 Alpha virt. eigenvalues -- 0.92403 0.93019 0.93462 0.94161 0.94747 Alpha virt. eigenvalues -- 0.95175 0.96442 0.96670 0.97338 0.97700 Alpha virt. eigenvalues -- 0.98257 0.98312 0.98542 1.00769 1.01480 Alpha virt. eigenvalues -- 1.02440 1.02759 1.03227 1.04127 1.04818 Alpha virt. eigenvalues -- 1.05722 1.05896 1.06859 1.06984 1.07221 Alpha virt. eigenvalues -- 1.07853 1.08119 1.08781 1.09391 1.09571 Alpha virt. eigenvalues -- 1.10028 1.11492 1.11584 1.12665 1.13313 Alpha virt. eigenvalues -- 1.13933 1.14691 1.15480 1.16072 1.16854 Alpha virt. eigenvalues -- 1.18635 1.19151 1.19700 1.20145 1.21165 Alpha virt. eigenvalues -- 1.21354 1.22627 1.23276 1.24195 1.24596 Alpha virt. eigenvalues -- 1.25169 1.25651 1.26375 1.26612 1.27532 Alpha virt. eigenvalues -- 1.28568 1.30161 1.30961 1.31146 1.32661 Alpha virt. eigenvalues -- 1.33200 1.34273 1.34970 1.35737 1.36773 Alpha virt. eigenvalues -- 1.37422 1.37978 1.38733 1.39887 1.40795 Alpha virt. eigenvalues -- 1.41526 1.42080 1.43164 1.43473 1.44332 Alpha virt. eigenvalues -- 1.45034 1.45841 1.47116 1.47755 1.48772 Alpha virt. eigenvalues -- 1.49668 1.50415 1.50923 1.51874 1.53221 Alpha virt. eigenvalues -- 1.53807 1.54031 1.54594 1.56105 1.56495 Alpha virt. eigenvalues -- 1.57220 1.57570 1.57943 1.58510 1.59478 Alpha virt. eigenvalues -- 1.59921 1.60225 1.60839 1.61564 1.62565 Alpha virt. eigenvalues -- 1.63402 1.64113 1.64942 1.66217 1.67078 Alpha virt. eigenvalues -- 1.67498 1.68862 1.69274 1.70350 1.70667 Alpha virt. eigenvalues -- 1.71611 1.71866 1.72347 1.73503 1.74960 Alpha virt. eigenvalues -- 1.75049 1.75876 1.76682 1.77853 1.78913 Alpha virt. eigenvalues -- 1.80354 1.81762 1.82235 1.82519 1.83065 Alpha virt. eigenvalues -- 1.84435 1.85029 1.86989 1.87422 1.88683 Alpha virt. eigenvalues -- 1.89207 1.90561 1.90870 1.91317 1.92545 Alpha virt. eigenvalues -- 1.92810 1.93351 1.96209 1.97114 1.98446 Alpha virt. eigenvalues -- 1.98721 1.99745 2.01953 2.01959 2.03813 Alpha virt. eigenvalues -- 2.04025 2.05430 2.05944 2.07430 2.08083 Alpha virt. eigenvalues -- 2.10007 2.10397 2.11512 2.12539 2.13063 Alpha virt. eigenvalues -- 2.13998 2.15100 2.16328 2.17064 2.18415 Alpha virt. eigenvalues -- 2.20311 2.21027 2.22465 2.23086 2.24405 Alpha virt. eigenvalues -- 2.25034 2.26398 2.27026 2.27648 2.29303 Alpha virt. eigenvalues -- 2.29960 2.32506 2.33518 2.35019 2.35777 Alpha virt. eigenvalues -- 2.36758 2.38713 2.38985 2.40488 2.42785 Alpha virt. eigenvalues -- 2.44215 2.45431 2.48256 2.49255 2.49616 Alpha virt. eigenvalues -- 2.52947 2.53541 2.54403 2.56202 2.58220 Alpha virt. eigenvalues -- 2.59029 2.61135 2.62041 2.63656 2.66799 Alpha virt. eigenvalues -- 2.68358 2.68998 2.72478 2.74007 2.74727 Alpha virt. eigenvalues -- 2.76784 2.78982 2.80290 2.81481 2.82234 Alpha virt. eigenvalues -- 2.85853 2.87814 2.89732 2.90647 2.91520 Alpha virt. eigenvalues -- 2.93713 2.95387 2.96351 2.98020 3.00990 Alpha virt. eigenvalues -- 3.02071 3.03156 3.03890 3.06512 3.09062 Alpha virt. eigenvalues -- 3.12558 3.13137 3.14107 3.16513 3.17093 Alpha virt. eigenvalues -- 3.19110 3.19618 3.21361 3.22301 3.23158 Alpha virt. eigenvalues -- 3.25363 3.26315 3.28908 3.30612 3.31374 Alpha virt. eigenvalues -- 3.32504 3.35180 3.37281 3.38207 3.39694 Alpha virt. eigenvalues -- 3.40816 3.41441 3.42499 3.43913 3.44327 Alpha virt. eigenvalues -- 3.45987 3.47076 3.48497 3.49114 3.50086 Alpha virt. eigenvalues -- 3.51572 3.52759 3.55770 3.56416 3.58197 Alpha virt. eigenvalues -- 3.58581 3.62352 3.62981 3.64840 3.65771 Alpha virt. eigenvalues -- 3.66447 3.67486 3.69031 3.69940 3.70997 Alpha virt. eigenvalues -- 3.73024 3.73997 3.74857 3.75780 3.77393 Alpha virt. eigenvalues -- 3.77988 3.79097 3.79784 3.81586 3.84493 Alpha virt. eigenvalues -- 3.85196 3.85528 3.88392 3.89620 3.90637 Alpha virt. eigenvalues -- 3.91656 3.93323 3.94303 3.95784 3.98235 Alpha virt. eigenvalues -- 3.99487 4.01391 4.01796 4.03349 4.05269 Alpha virt. eigenvalues -- 4.05813 4.06757 4.07390 4.08199 4.09201 Alpha virt. eigenvalues -- 4.10912 4.13097 4.14622 4.15441 4.15742 Alpha virt. eigenvalues -- 4.17860 4.20120 4.20191 4.21147 4.22039 Alpha virt. eigenvalues -- 4.22796 4.26025 4.27456 4.29001 4.31244 Alpha virt. eigenvalues -- 4.32525 4.33316 4.34184 4.36233 4.37656 Alpha virt. eigenvalues -- 4.41087 4.41524 4.42758 4.44506 4.45216 Alpha virt. eigenvalues -- 4.46241 4.47394 4.48247 4.50521 4.52003 Alpha virt. eigenvalues -- 4.53693 4.54138 4.55431 4.56413 4.57600 Alpha virt. eigenvalues -- 4.59457 4.60102 4.61939 4.63066 4.65354 Alpha virt. eigenvalues -- 4.66752 4.68268 4.70375 4.72413 4.72789 Alpha virt. eigenvalues -- 4.73779 4.75694 4.76556 4.79368 4.82177 Alpha virt. eigenvalues -- 4.84260 4.85050 4.85537 4.90054 4.91356 Alpha virt. eigenvalues -- 4.92860 4.95470 4.95867 4.97096 4.97830 Alpha virt. eigenvalues -- 5.00823 5.02146 5.03468 5.05109 5.06606 Alpha virt. eigenvalues -- 5.07898 5.08549 5.11105 5.12804 5.13392 Alpha virt. eigenvalues -- 5.15288 5.16217 5.18480 5.19443 5.21406 Alpha virt. eigenvalues -- 5.22035 5.23256 5.25053 5.26033 5.27124 Alpha virt. eigenvalues -- 5.29879 5.32373 5.33884 5.36563 5.38771 Alpha virt. eigenvalues -- 5.40381 5.44044 5.46294 5.47905 5.50614 Alpha virt. eigenvalues -- 5.54786 5.56451 5.58255 5.59326 5.65773 Alpha virt. eigenvalues -- 5.68959 5.69999 5.74921 5.81433 5.83062 Alpha virt. eigenvalues -- 5.84912 5.89038 5.90286 5.92351 5.97047 Alpha virt. eigenvalues -- 5.98406 6.00938 6.04512 6.07065 6.14821 Alpha virt. eigenvalues -- 6.16733 6.24753 6.31241 6.35724 6.38366 Alpha virt. eigenvalues -- 6.38987 6.40596 6.43981 6.47234 6.49650 Alpha virt. eigenvalues -- 6.50695 6.51608 6.53038 6.55374 6.57322 Alpha virt. eigenvalues -- 6.61973 6.63798 6.64737 6.66815 6.73815 Alpha virt. eigenvalues -- 6.74601 6.77560 6.78727 6.79886 6.83514 Alpha virt. eigenvalues -- 6.87216 6.90088 6.93058 6.94803 6.95323 Alpha virt. eigenvalues -- 6.96900 7.00235 7.00543 7.04158 7.05356 Alpha virt. eigenvalues -- 7.08445 7.09773 7.12114 7.15246 7.16325 Alpha virt. eigenvalues -- 7.23727 7.26872 7.32199 7.37066 7.42262 Alpha virt. eigenvalues -- 7.46791 7.53502 7.64042 7.68461 7.72196 Alpha virt. eigenvalues -- 7.78662 7.84368 8.11267 8.16582 8.29116 Alpha virt. eigenvalues -- 8.34846 14.70821 15.03980 15.36449 15.50065 Alpha virt. eigenvalues -- 16.04968 17.03984 17.48141 18.27124 19.30104 Beta occ. eigenvalues -- -19.32834 -19.32269 -19.30351 -19.29186 -10.35885 Beta occ. eigenvalues -- -10.34745 -10.30747 -10.30117 -10.28796 -1.22925 Beta occ. eigenvalues -- -1.20662 -1.02848 -1.00242 -0.88483 -0.84876 Beta occ. eigenvalues -- -0.78812 -0.70846 -0.67821 -0.61943 -0.61243 Beta occ. eigenvalues -- -0.57969 -0.57346 -0.54370 -0.53446 -0.51656 Beta occ. eigenvalues -- -0.49967 -0.48935 -0.48461 -0.47810 -0.46346 Beta occ. eigenvalues -- -0.44908 -0.43228 -0.41100 -0.38716 -0.36561 Beta occ. eigenvalues -- -0.34530 Beta virt. eigenvalues -- -0.01070 0.02439 0.03466 0.03629 0.04235 Beta virt. eigenvalues -- 0.05352 0.05602 0.05918 0.06235 0.06308 Beta virt. eigenvalues -- 0.07795 0.07960 0.08433 0.09955 0.10353 Beta virt. eigenvalues -- 0.10751 0.11258 0.11730 0.11893 0.12484 Beta virt. eigenvalues -- 0.12747 0.13374 0.13723 0.14089 0.14529 Beta virt. eigenvalues -- 0.15103 0.15888 0.15898 0.16012 0.16481 Beta virt. eigenvalues -- 0.18194 0.18263 0.18901 0.19162 0.19854 Beta virt. eigenvalues -- 0.20370 0.21234 0.21342 0.21752 0.22439 Beta virt. eigenvalues -- 0.22733 0.23147 0.23709 0.24718 0.24918 Beta virt. eigenvalues -- 0.25490 0.26525 0.26702 0.26975 0.27328 Beta virt. eigenvalues -- 0.27790 0.28722 0.29016 0.29546 0.29670 Beta virt. eigenvalues -- 0.30905 0.31295 0.31396 0.31948 0.32447 Beta virt. eigenvalues -- 0.32730 0.33538 0.33679 0.34118 0.34871 Beta virt. eigenvalues -- 0.35265 0.35618 0.35806 0.36682 0.37393 Beta virt. eigenvalues -- 0.37687 0.38279 0.38748 0.39545 0.39733 Beta virt. eigenvalues -- 0.40005 0.40769 0.41058 0.41637 0.42010 Beta virt. eigenvalues -- 0.42560 0.42801 0.43542 0.43686 0.43831 Beta virt. eigenvalues -- 0.44322 0.44917 0.45815 0.45913 0.46323 Beta virt. eigenvalues -- 0.46727 0.47117 0.48074 0.48528 0.49272 Beta virt. eigenvalues -- 0.49734 0.50090 0.50227 0.50600 0.51386 Beta virt. eigenvalues -- 0.51814 0.52265 0.52911 0.54139 0.54568 Beta virt. eigenvalues -- 0.54870 0.55306 0.55773 0.56115 0.56936 Beta virt. eigenvalues -- 0.57841 0.58315 0.58666 0.59888 0.60261 Beta virt. eigenvalues -- 0.61048 0.61604 0.61936 0.63055 0.63857 Beta virt. eigenvalues -- 0.64931 0.65412 0.65983 0.66909 0.68196 Beta virt. eigenvalues -- 0.69040 0.70251 0.71072 0.72284 0.72487 Beta virt. eigenvalues -- 0.72755 0.73342 0.73999 0.74453 0.75476 Beta virt. eigenvalues -- 0.76034 0.76455 0.77427 0.77817 0.78854 Beta virt. eigenvalues -- 0.79215 0.79332 0.79761 0.81431 0.82070 Beta virt. eigenvalues -- 0.82607 0.82867 0.84269 0.84931 0.85039 Beta virt. eigenvalues -- 0.85888 0.86064 0.86759 0.87304 0.87704 Beta virt. eigenvalues -- 0.88208 0.89016 0.89805 0.90822 0.91262 Beta virt. eigenvalues -- 0.91907 0.92468 0.93136 0.93537 0.94220 Beta virt. eigenvalues -- 0.94793 0.95196 0.96626 0.96700 0.97437 Beta virt. eigenvalues -- 0.97768 0.98255 0.98302 0.98530 1.00809 Beta virt. eigenvalues -- 1.01599 1.02453 1.02885 1.03298 1.04192 Beta virt. eigenvalues -- 1.04809 1.05813 1.05902 1.06947 1.07072 Beta virt. eigenvalues -- 1.07253 1.07915 1.08178 1.08823 1.09515 Beta virt. eigenvalues -- 1.09614 1.10064 1.11545 1.11571 1.12813 Beta virt. eigenvalues -- 1.13417 1.14036 1.14663 1.15483 1.16124 Beta virt. eigenvalues -- 1.16857 1.18636 1.19282 1.19811 1.20133 Beta virt. eigenvalues -- 1.21179 1.21417 1.22634 1.23322 1.24157 Beta virt. eigenvalues -- 1.24668 1.25333 1.25801 1.26318 1.26868 Beta virt. eigenvalues -- 1.27540 1.28607 1.30183 1.30987 1.31259 Beta virt. eigenvalues -- 1.32741 1.33201 1.34457 1.35008 1.35818 Beta virt. eigenvalues -- 1.36827 1.37490 1.38083 1.38777 1.39906 Beta virt. eigenvalues -- 1.40784 1.41632 1.42117 1.43244 1.43493 Beta virt. eigenvalues -- 1.44479 1.45103 1.45946 1.47225 1.47833 Beta virt. eigenvalues -- 1.48993 1.49754 1.50539 1.51009 1.51887 Beta virt. eigenvalues -- 1.53412 1.53847 1.54170 1.54773 1.56151 Beta virt. eigenvalues -- 1.56562 1.57286 1.57692 1.58043 1.58619 Beta virt. eigenvalues -- 1.59629 1.59949 1.60297 1.60997 1.61691 Beta virt. eigenvalues -- 1.62887 1.63549 1.64323 1.64960 1.66446 Beta virt. eigenvalues -- 1.67206 1.67679 1.69066 1.69354 1.70578 Beta virt. eigenvalues -- 1.70814 1.71757 1.72081 1.72523 1.73707 Beta virt. eigenvalues -- 1.75008 1.75092 1.76001 1.76803 1.77965 Beta virt. eigenvalues -- 1.79043 1.80494 1.81877 1.82363 1.82810 Beta virt. eigenvalues -- 1.83198 1.84642 1.85102 1.87173 1.87510 Beta virt. eigenvalues -- 1.88898 1.89303 1.90666 1.91094 1.91414 Beta virt. eigenvalues -- 1.92707 1.92876 1.93584 1.96503 1.97240 Beta virt. eigenvalues -- 1.98608 1.99082 1.99886 2.02035 2.02176 Beta virt. eigenvalues -- 2.04061 2.04249 2.05542 2.06094 2.07506 Beta virt. eigenvalues -- 2.08279 2.10145 2.10500 2.11742 2.12647 Beta virt. eigenvalues -- 2.13399 2.14145 2.15176 2.16541 2.17104 Beta virt. eigenvalues -- 2.18569 2.20427 2.21142 2.22621 2.23336 Beta virt. eigenvalues -- 2.24565 2.25219 2.26619 2.27234 2.27832 Beta virt. eigenvalues -- 2.29570 2.30086 2.32574 2.33609 2.35263 Beta virt. eigenvalues -- 2.35922 2.36945 2.38827 2.39039 2.40785 Beta virt. eigenvalues -- 2.42932 2.44466 2.45565 2.48342 2.49429 Beta virt. eigenvalues -- 2.49821 2.53042 2.53615 2.54693 2.56322 Beta virt. eigenvalues -- 2.58317 2.59088 2.61389 2.62364 2.63757 Beta virt. eigenvalues -- 2.66882 2.68429 2.69225 2.72817 2.74094 Beta virt. eigenvalues -- 2.74937 2.77049 2.79161 2.80411 2.81678 Beta virt. eigenvalues -- 2.82436 2.86044 2.87954 2.89911 2.91000 Beta virt. eigenvalues -- 2.91767 2.93885 2.95789 2.96453 2.98338 Beta virt. eigenvalues -- 3.01099 3.02600 3.03402 3.04130 3.06684 Beta virt. eigenvalues -- 3.09160 3.12944 3.13472 3.14300 3.16717 Beta virt. eigenvalues -- 3.17260 3.19508 3.20038 3.21670 3.22761 Beta virt. eigenvalues -- 3.23963 3.25937 3.26878 3.29278 3.30759 Beta virt. eigenvalues -- 3.31817 3.32975 3.35582 3.37695 3.38833 Beta virt. eigenvalues -- 3.40702 3.41359 3.41889 3.43034 3.44275 Beta virt. eigenvalues -- 3.44789 3.46174 3.47347 3.48923 3.49751 Beta virt. eigenvalues -- 3.50707 3.51687 3.53090 3.56319 3.57399 Beta virt. eigenvalues -- 3.58592 3.59023 3.63191 3.63352 3.65447 Beta virt. eigenvalues -- 3.66095 3.66829 3.68029 3.69545 3.70284 Beta virt. eigenvalues -- 3.71677 3.73479 3.74312 3.75201 3.76332 Beta virt. eigenvalues -- 3.78252 3.78658 3.79557 3.80265 3.82534 Beta virt. eigenvalues -- 3.85019 3.85577 3.85927 3.88584 3.90506 Beta virt. eigenvalues -- 3.91055 3.92523 3.94113 3.94687 3.96050 Beta virt. eigenvalues -- 3.98536 3.99804 4.01753 4.02289 4.03581 Beta virt. eigenvalues -- 4.05495 4.05981 4.06958 4.07673 4.08594 Beta virt. eigenvalues -- 4.09430 4.11103 4.13641 4.14936 4.15653 Beta virt. eigenvalues -- 4.16032 4.18150 4.20377 4.20561 4.21752 Beta virt. eigenvalues -- 4.22215 4.23152 4.26322 4.27633 4.29336 Beta virt. eigenvalues -- 4.31727 4.32623 4.33811 4.34461 4.36428 Beta virt. eigenvalues -- 4.37967 4.41359 4.41857 4.43149 4.44867 Beta virt. eigenvalues -- 4.45421 4.46342 4.47711 4.48413 4.51159 Beta virt. eigenvalues -- 4.52442 4.53804 4.54422 4.55641 4.56823 Beta virt. eigenvalues -- 4.57763 4.59903 4.60213 4.62272 4.63575 Beta virt. eigenvalues -- 4.65572 4.67040 4.68436 4.70643 4.72500 Beta virt. eigenvalues -- 4.72990 4.74176 4.75892 4.76777 4.79588 Beta virt. eigenvalues -- 4.82321 4.84576 4.85335 4.85787 4.90326 Beta virt. eigenvalues -- 4.91629 4.93107 4.95727 4.96084 4.97468 Beta virt. eigenvalues -- 4.97992 5.00959 5.02398 5.04090 5.05440 Beta virt. eigenvalues -- 5.06755 5.08196 5.08721 5.11298 5.12901 Beta virt. eigenvalues -- 5.13508 5.15558 5.16523 5.18783 5.19753 Beta virt. eigenvalues -- 5.21633 5.22256 5.23415 5.25203 5.26210 Beta virt. eigenvalues -- 5.27243 5.30004 5.32597 5.34121 5.36832 Beta virt. eigenvalues -- 5.39061 5.40625 5.44250 5.46555 5.48261 Beta virt. eigenvalues -- 5.50680 5.55011 5.56554 5.58339 5.59662 Beta virt. eigenvalues -- 5.65865 5.69104 5.70136 5.75321 5.81716 Beta virt. eigenvalues -- 5.83128 5.85256 5.89200 5.90591 5.92409 Beta virt. eigenvalues -- 5.97240 5.98678 6.01086 6.04771 6.07300 Beta virt. eigenvalues -- 6.14859 6.16864 6.24962 6.31276 6.36052 Beta virt. eigenvalues -- 6.38489 6.39035 6.40644 6.44037 6.47290 Beta virt. eigenvalues -- 6.49848 6.50726 6.51718 6.53080 6.55458 Beta virt. eigenvalues -- 6.57343 6.62038 6.63874 6.64938 6.66924 Beta virt. eigenvalues -- 6.73857 6.74682 6.77740 6.78803 6.80020 Beta virt. eigenvalues -- 6.83629 6.87330 6.90119 6.93160 6.94883 Beta virt. eigenvalues -- 6.95410 6.96993 7.00286 7.00583 7.04200 Beta virt. eigenvalues -- 7.05536 7.08519 7.09793 7.12264 7.15344 Beta virt. eigenvalues -- 7.16353 7.23908 7.27021 7.32456 7.37083 Beta virt. eigenvalues -- 7.42374 7.47040 7.53731 7.64075 7.68633 Beta virt. eigenvalues -- 7.72208 7.78786 7.84572 8.11375 8.16604 Beta virt. eigenvalues -- 8.29249 8.34851 14.70873 15.04023 15.36652 Beta virt. eigenvalues -- 15.50169 16.06346 17.04033 17.48158 18.27185 Beta virt. eigenvalues -- 19.30563 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.348016 0.325041 -0.004723 -0.024308 0.012574 0.018426 2 C 0.325041 6.253244 0.429574 0.464918 -0.293573 -0.134558 3 H -0.004723 0.429574 0.408520 -0.003869 -0.029822 -0.007176 4 H -0.024308 0.464918 -0.003869 0.414310 -0.083357 -0.037803 5 C 0.012574 -0.293573 -0.029822 -0.083357 5.898819 0.435224 6 H 0.018426 -0.134558 -0.007176 -0.037803 0.435224 0.674296 7 C 0.006717 0.058459 -0.053266 0.016566 -0.313128 -0.120230 8 H 0.013357 -0.058325 -0.028239 -0.003039 -0.133268 -0.011523 9 C -0.017985 -0.022993 0.004776 0.011768 0.112024 -0.048517 10 H 0.001514 -0.004068 0.002228 0.000290 -0.033266 -0.025403 11 C -0.001312 0.011028 0.004590 -0.001233 0.015914 0.010850 12 H -0.000337 0.003369 0.000979 0.000045 0.005976 0.001323 13 H 0.000207 0.001557 0.000453 -0.000029 0.000135 -0.000233 14 H -0.000483 -0.001450 0.000021 -0.000036 0.002553 0.000451 15 O -0.006054 0.049274 0.015990 0.026867 -0.199649 -0.119385 16 O 0.001086 -0.008439 -0.004126 -0.002161 -0.055019 -0.020365 17 H 0.000536 0.010123 -0.000309 -0.000200 0.014922 0.010698 18 O 0.002052 0.003260 0.006936 -0.003876 -0.016094 0.004281 19 O -0.000545 0.005552 -0.000363 0.001104 0.030327 -0.016596 20 H -0.000017 -0.000701 0.000126 -0.000078 0.001427 -0.001795 7 8 9 10 11 12 1 H 0.006717 0.013357 -0.017985 0.001514 -0.001312 -0.000337 2 C 0.058459 -0.058325 -0.022993 -0.004068 0.011028 0.003369 3 H -0.053266 -0.028239 0.004776 0.002228 0.004590 0.000979 4 H 0.016566 -0.003039 0.011768 0.000290 -0.001233 0.000045 5 C -0.313128 -0.133268 0.112024 -0.033266 0.015914 0.005976 6 H -0.120230 -0.011523 -0.048517 -0.025403 0.010850 0.001323 7 C 6.118210 0.313128 -0.201955 -0.076966 -0.052935 -0.019847 8 H 0.313128 0.831560 -0.305940 0.054011 -0.047186 -0.022608 9 C -0.201955 -0.305940 7.095624 0.145648 -0.118582 0.009084 10 H -0.076966 0.054011 0.145648 0.657747 -0.155807 -0.017830 11 C -0.052935 -0.047186 -0.118582 -0.155807 6.065080 0.414594 12 H -0.019847 -0.022608 0.009084 -0.017830 0.414594 0.377848 13 H 0.005204 -0.003731 -0.043516 -0.021617 0.447869 -0.002824 14 H -0.007749 -0.002219 -0.026472 -0.009672 0.402058 0.002362 15 O 0.064452 0.061357 0.017478 0.004138 -0.006637 -0.000678 16 O 0.016682 -0.003504 -0.005374 -0.000319 0.002289 0.000171 17 H -0.030253 -0.007663 -0.003266 -0.001281 0.001689 0.000184 18 O -0.186795 0.013526 -0.009059 0.012741 0.005253 -0.006707 19 O -0.187234 0.013180 -0.005415 0.046173 0.000949 -0.001941 20 H 0.003007 0.004153 0.008201 0.004040 -0.008845 -0.002290 13 14 15 16 17 18 1 H 0.000207 -0.000483 -0.006054 0.001086 0.000536 0.002052 2 C 0.001557 -0.001450 0.049274 -0.008439 0.010123 0.003260 3 H 0.000453 0.000021 0.015990 -0.004126 -0.000309 0.006936 4 H -0.000029 -0.000036 0.026867 -0.002161 -0.000200 -0.003876 5 C 0.000135 0.002553 -0.199649 -0.055019 0.014922 -0.016094 6 H -0.000233 0.000451 -0.119385 -0.020365 0.010698 0.004281 7 C 0.005204 -0.007749 0.064452 0.016682 -0.030253 -0.186795 8 H -0.003731 -0.002219 0.061357 -0.003504 -0.007663 0.013526 9 C -0.043516 -0.026472 0.017478 -0.005374 -0.003266 -0.009059 10 H -0.021617 -0.009672 0.004138 -0.000319 -0.001281 0.012741 11 C 0.447869 0.402058 -0.006637 0.002289 0.001689 0.005253 12 H -0.002824 0.002362 -0.000678 0.000171 0.000184 -0.006707 13 H 0.367529 0.005981 -0.000326 0.000092 0.000071 -0.001043 14 H 0.005981 0.350188 -0.000509 0.000159 0.000175 -0.002227 15 O -0.000326 -0.000509 8.746118 -0.159772 0.018031 0.011404 16 O 0.000092 0.000159 -0.159772 8.491876 0.177374 -0.003557 17 H 0.000071 0.000175 0.018031 0.177374 0.540982 0.006040 18 O -0.001043 -0.002227 0.011404 -0.003557 0.006040 8.774939 19 O 0.000464 0.002422 -0.002474 0.009489 0.014627 -0.186340 20 H -0.000380 0.001212 0.001215 -0.002136 -0.004036 0.035472 19 20 1 H -0.000545 -0.000017 2 C 0.005552 -0.000701 3 H -0.000363 0.000126 4 H 0.001104 -0.000078 5 C 0.030327 0.001427 6 H -0.016596 -0.001795 7 C -0.187234 0.003007 8 H 0.013180 0.004153 9 C -0.005415 0.008201 10 H 0.046173 0.004040 11 C 0.000949 -0.008845 12 H -0.001941 -0.002290 13 H 0.000464 -0.000380 14 H 0.002422 0.001212 15 O -0.002474 0.001215 16 O 0.009489 -0.002136 17 H 0.014627 -0.004036 18 O -0.186340 0.035472 19 O 8.437489 0.162187 20 H 0.162187 0.634285 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H -0.001201 0.003816 -0.001355 -0.002311 0.002098 -0.000958 2 C 0.003816 0.019265 0.000762 -0.006253 -0.004510 0.000492 3 H -0.001355 0.000762 -0.002538 -0.000047 0.002957 -0.000456 4 H -0.002311 -0.006253 -0.000047 0.011869 -0.004583 0.000239 5 C 0.002098 -0.004510 0.002957 -0.004583 0.010156 0.000738 6 H -0.000958 0.000492 -0.000456 0.000239 0.000738 -0.007802 7 C 0.005713 0.014606 0.001876 -0.005684 -0.004765 0.007880 8 H -0.000213 0.002985 -0.001696 -0.000681 -0.007105 -0.000453 9 C -0.002816 -0.015915 -0.000061 0.010015 -0.012734 0.000826 10 H -0.000892 -0.001518 -0.000288 -0.000148 0.003036 0.000388 11 C -0.000009 0.000422 -0.000381 -0.000697 -0.000485 -0.001046 12 H 0.000076 -0.000158 -0.000053 -0.000007 0.000197 -0.000034 13 H 0.000353 0.000543 -0.000028 -0.000047 -0.000118 -0.000011 14 H -0.000320 -0.000366 0.000000 0.000033 -0.000284 -0.000068 15 O -0.000604 -0.000879 -0.000724 0.001617 0.002324 0.000186 16 O 0.000137 0.000221 0.000039 -0.000264 -0.001296 0.000062 17 H -0.000036 -0.000228 -0.000015 0.000077 0.000614 0.000147 18 O -0.000780 -0.002150 0.000187 0.000083 0.011981 -0.000908 19 O -0.000131 -0.000304 -0.000071 0.000071 -0.000568 -0.000708 20 H -0.000031 -0.000044 -0.000003 0.000022 -0.000301 -0.000014 7 8 9 10 11 12 1 H 0.005713 -0.000213 -0.002816 -0.000892 -0.000009 0.000076 2 C 0.014606 0.002985 -0.015915 -0.001518 0.000422 -0.000158 3 H 0.001876 -0.001696 -0.000061 -0.000288 -0.000381 -0.000053 4 H -0.005684 -0.000681 0.010015 -0.000148 -0.000697 -0.000007 5 C -0.004765 -0.007105 -0.012734 0.003036 -0.000485 0.000197 6 H 0.007880 -0.000453 0.000826 0.000388 -0.001046 -0.000034 7 C -0.022576 0.028475 -0.071143 0.022198 0.025784 0.009395 8 H 0.028475 0.031914 -0.029573 0.004979 0.003068 0.001528 9 C -0.071143 -0.029573 1.387505 -0.071116 -0.103329 -0.022450 10 H 0.022198 0.004979 -0.071116 -0.044313 0.009591 0.000541 11 C 0.025784 0.003068 -0.103329 0.009591 -0.054370 0.003961 12 H 0.009395 0.001528 -0.022450 0.000541 0.003961 -0.007605 13 H 0.005549 -0.000138 -0.009458 0.000035 0.011462 0.005203 14 H -0.010123 -0.000823 -0.004050 -0.001419 0.019709 -0.000213 15 O -0.006935 -0.002211 0.004754 -0.000501 -0.000322 -0.000080 16 O 0.001875 0.000232 -0.000509 0.000022 0.000005 -0.000007 17 H -0.001704 -0.000278 0.000033 0.000079 0.000087 0.000017 18 O -0.035838 -0.014006 -0.005371 -0.007229 0.003321 -0.000168 19 O 0.002890 0.000889 -0.001390 0.001773 -0.001298 -0.000104 20 H -0.001221 -0.000032 0.000645 0.000057 0.000434 0.000035 13 14 15 16 17 18 1 H 0.000353 -0.000320 -0.000604 0.000137 -0.000036 -0.000780 2 C 0.000543 -0.000366 -0.000879 0.000221 -0.000228 -0.002150 3 H -0.000028 0.000000 -0.000724 0.000039 -0.000015 0.000187 4 H -0.000047 0.000033 0.001617 -0.000264 0.000077 0.000083 5 C -0.000118 -0.000284 0.002324 -0.001296 0.000614 0.011981 6 H -0.000011 -0.000068 0.000186 0.000062 0.000147 -0.000908 7 C 0.005549 -0.010123 -0.006935 0.001875 -0.001704 -0.035838 8 H -0.000138 -0.000823 -0.002211 0.000232 -0.000278 -0.014006 9 C -0.009458 -0.004050 0.004754 -0.000509 0.000033 -0.005371 10 H 0.000035 -0.001419 -0.000501 0.000022 0.000079 -0.007229 11 C 0.011462 0.019709 -0.000322 0.000005 0.000087 0.003321 12 H 0.005203 -0.000213 -0.000080 -0.000007 0.000017 -0.000168 13 H 0.019830 -0.007905 -0.000027 0.000004 0.000006 -0.000399 14 H -0.007905 0.049941 0.000068 -0.000010 -0.000004 0.001698 15 O -0.000027 0.000068 0.002179 0.000034 0.000392 0.001102 16 O 0.000004 -0.000010 0.000034 0.000319 0.000188 -0.000334 17 H 0.000006 -0.000004 0.000392 0.000188 0.000273 -0.001163 18 O -0.000399 0.001698 0.001102 -0.000334 -0.001163 0.110332 19 O 0.000013 -0.000385 0.000093 -0.000121 0.000858 -0.000202 20 H -0.000037 0.000174 0.000057 -0.000012 0.000016 0.000561 19 20 1 H -0.000131 -0.000031 2 C -0.000304 -0.000044 3 H -0.000071 -0.000003 4 H 0.000071 0.000022 5 C -0.000568 -0.000301 6 H -0.000708 -0.000014 7 C 0.002890 -0.001221 8 H 0.000889 -0.000032 9 C -0.001390 0.000645 10 H 0.001773 0.000057 11 C -0.001298 0.000434 12 H -0.000104 0.000035 13 H 0.000013 -0.000037 14 H -0.000385 0.000174 15 O 0.000093 0.000057 16 O -0.000121 -0.000012 17 H 0.000858 0.000016 18 O -0.000202 0.000561 19 O -0.000208 -0.000461 20 H -0.000461 0.001035 Mulliken charges and spin densities: 1 2 1 H 0.326239 0.000533 2 C -1.091292 0.010784 3 H 0.257702 -0.001894 4 H 0.224122 0.003306 5 C 0.627282 -0.002647 6 H 0.388034 -0.001501 7 C 0.647933 -0.033747 8 H 0.322974 0.016862 9 C -0.595527 1.053861 10 H 0.417699 -0.084726 11 C -0.989625 -0.084090 12 H 0.259126 -0.009923 13 H 0.244138 0.024829 14 H 0.283235 0.045652 15 O -0.520838 0.000524 16 O -0.434448 0.000585 17 H 0.251554 -0.000642 18 O -0.460205 0.060719 19 O -0.323056 0.000635 20 H 0.164953 0.000881 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.283229 0.012729 5 C 1.015316 -0.004148 7 C 0.970907 -0.016884 9 C -0.177828 0.969135 11 C -0.203126 -0.023532 15 O -0.520838 0.000524 16 O -0.182893 -0.000057 18 O -0.460205 0.060719 19 O -0.158104 0.001515 Electronic spatial extent (au): = 1385.8119 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.5738 Y= 0.7037 Z= 0.4808 Tot= 4.6525 Quadrupole moment (field-independent basis, Debye-Ang): XX= -58.7361 YY= -50.3819 ZZ= -54.4964 XY= 3.5117 XZ= 0.0145 YZ= 0.5119 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.1980 YY= 4.1563 ZZ= 0.0417 XY= 3.5117 XZ= 0.0145 YZ= 0.5119 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -24.4513 YYY= -27.6326 ZZZ= -1.3602 XYY= -1.6668 XXY= -6.6306 XXZ= 4.2649 XZZ= 2.2412 YZZ= -2.4014 YYZ= 1.9547 XYZ= 5.8199 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1060.1712 YYYY= -550.8317 ZZZZ= -143.8440 XXXY= 16.3162 XXXZ= -1.2657 YYYX= 26.9173 YYYZ= -9.5241 ZZZX= -2.2716 ZZZY= -4.5783 XXYY= -244.8902 XXZZ= -194.9447 YYZZ= -121.7617 XXYZ= 2.5426 YYXZ= -13.3478 ZZXY= -0.3994 N-N= 5.031250214590D+02 E-N=-2.173430181722D+03 KE= 4.946545492038D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00115 5.15104 1.83802 1.71820 2 C(13) 0.00514 5.77922 2.06217 1.92774 3 H(1) -0.00004 -0.17493 -0.06242 -0.05835 4 H(1) 0.00085 3.80470 1.35761 1.26911 5 C(13) 0.00093 1.04789 0.37391 0.34954 6 H(1) 0.00005 0.23473 0.08376 0.07830 7 C(13) -0.01472 -16.55019 -5.90552 -5.52055 8 H(1) 0.00677 30.24963 10.79382 10.09019 9 C(13) 0.03651 41.04488 14.64583 13.69110 10 H(1) -0.01306 -58.37998 -20.83143 -19.47346 11 C(13) -0.02679 -30.11587 -10.74609 -10.04557 12 H(1) 0.00304 13.59818 4.85217 4.53586 13 H(1) 0.01281 57.25076 20.42849 19.09680 14 H(1) 0.02813 125.73809 44.86648 41.94171 15 O(17) 0.00077 -0.46916 -0.16741 -0.15649 16 O(17) 0.00018 -0.10922 -0.03897 -0.03643 17 H(1) 0.00003 0.13290 0.04742 0.04433 18 O(17) 0.05634 -34.15386 -12.18695 -11.39250 19 O(17) 0.00351 -2.12627 -0.75871 -0.70925 20 H(1) 0.00001 0.02736 0.00976 0.00913 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.003926 0.002734 -0.006659 2 Atom 0.012312 -0.005366 -0.006946 3 Atom 0.002467 -0.000404 -0.002063 4 Atom 0.002797 -0.000880 -0.001917 5 Atom 0.013521 -0.007048 -0.006474 6 Atom 0.007808 -0.004367 -0.003441 7 Atom 0.010062 -0.009465 -0.000597 8 Atom -0.000107 -0.006093 0.006201 9 Atom -0.545395 1.004827 -0.459432 10 Atom -0.071899 0.001596 0.070302 11 Atom 0.003065 0.009266 -0.012331 12 Atom 0.000222 -0.006969 0.006747 13 Atom 0.015235 -0.007838 -0.007397 14 Atom 0.009389 -0.002181 -0.007207 15 Atom 0.006489 -0.003559 -0.002930 16 Atom 0.000898 0.001173 -0.002071 17 Atom 0.003853 -0.001334 -0.002519 18 Atom -0.054261 0.127529 -0.073268 19 Atom 0.002970 0.011704 -0.014674 20 Atom -0.004751 0.009974 -0.005223 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.008860 0.001921 0.004327 2 Atom 0.006245 -0.004854 -0.000144 3 Atom 0.004712 -0.002683 -0.002089 4 Atom 0.002803 0.001033 0.000618 5 Atom -0.000805 0.002007 -0.001158 6 Atom -0.000666 0.004937 -0.000536 7 Atom -0.001315 -0.010373 0.006130 8 Atom -0.001726 -0.014538 0.001044 9 Atom 0.125706 -0.030547 -0.376663 10 Atom 0.006223 0.000982 0.012325 11 Atom 0.005661 0.009197 -0.001137 12 Atom 0.000747 0.011885 0.002200 13 Atom -0.006841 0.002778 -0.000668 14 Atom 0.010598 0.004047 0.000363 15 Atom 0.002465 0.005750 0.002321 16 Atom -0.000774 -0.000532 0.000872 17 Atom -0.002113 -0.000600 0.000494 18 Atom -0.165173 -0.091318 0.128854 19 Atom -0.012510 -0.001928 0.004058 20 Atom -0.002185 -0.000511 -0.002181 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0087 -4.624 -1.650 -1.542 0.2139 -0.4875 0.8465 1 H(1) Bbb -0.0045 -2.406 -0.859 -0.803 0.6830 -0.5449 -0.4864 Bcc 0.0132 7.030 2.509 2.345 0.6984 0.6822 0.2165 Baa -0.0090 -1.204 -0.430 -0.402 0.3358 -0.5506 0.7643 2 C(13) Bbb -0.0063 -0.846 -0.302 -0.282 -0.1040 0.7848 0.6110 Bcc 0.0153 2.050 0.732 0.684 0.9362 0.2846 -0.2063 Baa -0.0039 -2.083 -0.743 -0.695 -0.5569 0.8218 0.1208 3 H(1) Bbb -0.0033 -1.761 -0.628 -0.587 0.3508 0.1008 0.9310 Bcc 0.0072 3.844 1.372 1.282 0.7529 0.5608 -0.3444 Baa -0.0024 -1.283 -0.458 -0.428 -0.4364 0.8796 -0.1897 4 H(1) Bbb -0.0021 -1.137 -0.406 -0.379 -0.2500 0.0840 0.9646 Bcc 0.0045 2.420 0.863 0.807 0.8643 0.4683 0.1832 Baa -0.0080 -1.070 -0.382 -0.357 -0.0306 0.7707 0.6365 5 C(13) Bbb -0.0058 -0.777 -0.277 -0.259 -0.1060 -0.6357 0.7646 Bcc 0.0138 1.847 0.659 0.616 0.9939 -0.0441 0.1011 Baa -0.0054 -2.867 -1.023 -0.956 -0.3261 0.2668 0.9069 6 H(1) Bbb -0.0043 -2.315 -0.826 -0.772 0.1464 0.9620 -0.2304 Bcc 0.0097 5.183 1.849 1.729 0.9339 -0.0576 0.3528 Baa -0.0133 -1.788 -0.638 -0.596 -0.1995 0.8094 -0.5524 7 C(13) Bbb -0.0038 -0.509 -0.182 -0.170 0.5287 0.5635 0.6348 Bcc 0.0171 2.297 0.820 0.766 0.8250 -0.1654 -0.5403 Baa -0.0119 -6.356 -2.268 -2.120 0.7776 0.1199 0.6172 8 H(1) Bbb -0.0062 -3.286 -1.173 -1.096 -0.0446 0.9897 -0.1361 Bcc 0.0181 9.642 3.441 3.216 -0.6272 0.0783 0.7749 Baa -0.5555 -74.547 -26.600 -24.866 0.9967 -0.0709 0.0389 9 C(13) Bbb -0.5506 -73.891 -26.366 -24.647 -0.0211 0.2369 0.9713 Bcc 1.1062 148.437 52.966 49.513 0.0781 0.9689 -0.2346 Baa -0.0724 -38.641 -13.788 -12.889 0.9965 -0.0838 0.0004 10 H(1) Bbb -0.0001 -0.028 -0.010 -0.009 0.0826 0.9814 -0.1731 Bcc 0.0725 38.669 13.798 12.899 0.0141 0.1725 0.9849 Baa -0.0171 -2.293 -0.818 -0.765 -0.4422 0.1333 0.8870 11 C(13) Bbb 0.0038 0.509 0.181 0.170 0.6718 -0.6060 0.4260 Bcc 0.0133 1.784 0.637 0.595 0.5943 0.7842 0.1785 Baa -0.0091 -4.866 -1.736 -1.623 0.7244 0.3537 -0.5917 12 H(1) Bbb -0.0069 -3.681 -1.314 -1.228 -0.3371 0.9305 0.1435 Bcc 0.0160 8.548 3.050 2.851 0.6013 0.0955 0.7933 Baa -0.0097 -5.185 -1.850 -1.730 0.2688 0.9622 -0.0449 13 H(1) Bbb -0.0077 -4.120 -1.470 -1.374 -0.0981 0.0737 0.9924 Bcc 0.0174 9.305 3.320 3.104 0.9582 -0.2623 0.1142 Baa -0.0099 -5.278 -1.883 -1.761 -0.4720 0.6192 0.6276 14 H(1) Bbb -0.0064 -3.394 -1.211 -1.132 0.2144 -0.6099 0.7629 Bcc 0.0163 8.672 3.094 2.893 0.8551 0.4947 0.1552 Baa -0.0062 0.449 0.160 0.150 -0.2888 -0.4651 0.8368 15 O(17) Bbb -0.0038 0.273 0.098 0.091 -0.3947 0.8542 0.3386 Bcc 0.0100 -0.722 -0.258 -0.241 0.8723 0.2325 0.4302 Baa -0.0023 0.168 0.060 0.056 0.1079 -0.2178 0.9700 16 O(17) Bbb 0.0003 -0.019 -0.007 -0.006 0.7862 0.6159 0.0508 Bcc 0.0021 -0.150 -0.053 -0.050 -0.6085 0.7572 0.2377 Baa -0.0027 -1.443 -0.515 -0.481 -0.0447 -0.3987 0.9160 17 H(1) Bbb -0.0020 -1.053 -0.376 -0.351 0.3491 0.8528 0.3883 Bcc 0.0047 2.497 0.891 0.833 0.9360 -0.3372 -0.1011 Baa -0.1596 11.551 4.122 3.853 0.8287 0.2526 0.4994 18 O(17) Bbb -0.1333 9.642 3.441 3.216 -0.2921 -0.5659 0.7710 Bcc 0.2929 -21.193 -7.562 -7.069 -0.4774 0.7848 0.3952 Baa -0.0153 1.106 0.395 0.369 0.0037 -0.1470 0.9891 19 O(17) Bbb -0.0058 0.423 0.151 0.141 0.8204 0.5660 0.0810 Bcc 0.0211 -1.529 -0.546 -0.510 -0.5717 0.8112 0.1227 Baa -0.0061 -3.267 -1.166 -1.090 0.5894 0.1865 0.7860 20 H(1) Bbb -0.0044 -2.371 -0.846 -0.791 0.7964 0.0293 -0.6041 Bcc 0.0106 5.639 2.012 1.881 -0.1357 0.9820 -0.1312 --------------------------------------------------------------------------------- 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 0.002563988 -0.001901579 -0.001914246 2 6 -0.000398693 -0.001285854 0.000047800 3 1 0.000057071 -0.001955518 0.003263266 4 1 -0.003413085 -0.001741278 -0.001492198 5 6 0.003903569 -0.000836897 -0.003714284 6 1 -0.000989376 0.000977107 -0.002767819 7 6 0.000798901 -0.006343155 -0.000878602 8 1 0.000031846 0.000016746 0.003261846 9 6 -0.000153144 -0.001231447 -0.000261690 10 1 0.000359392 -0.000442338 -0.003724111 11 6 0.000501892 -0.000192971 -0.000134008 12 1 0.000310894 -0.000105569 0.003954347 13 1 0.003067836 -0.002874645 -0.000945475 14 1 0.002796718 0.003481954 -0.000588013 15 8 -0.002234039 -0.011896917 0.008918516 16 8 -0.012751380 0.008547579 -0.009316763 17 1 0.007275828 0.007061585 0.005002858 18 8 -0.002090909 0.001427319 0.016082121 19 8 -0.009320810 0.002810666 -0.015637454 20 1 0.009683503 0.006485214 0.000843908 ------------------------------------------------------------------- Cartesian Forces: Max 0.016082121 RMS 0.005206782 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017412830 RMS 0.004056330 Search for a local minimum. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00389 0.00469 0.00618 0.00744 Eigenvalues --- 0.00862 0.00928 0.00943 0.01229 0.04027 Eigenvalues --- 0.04146 0.05043 0.05145 0.05578 0.05693 Eigenvalues --- 0.07087 0.07192 0.07456 0.08575 0.15768 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16301 0.18865 Eigenvalues --- 0.19365 0.20570 0.22040 0.25000 0.25000 Eigenvalues --- 0.28473 0.29561 0.33150 0.33201 0.33622 Eigenvalues --- 0.33698 0.33879 0.34070 0.34087 0.34131 Eigenvalues --- 0.34260 0.34363 0.35027 0.35548 0.36658 Eigenvalues --- 0.38093 0.40278 0.51615 0.52548 RFO step: Lambda=-4.16303381D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05187245 RMS(Int)= 0.00149291 Iteration 2 RMS(Cart)= 0.00173971 RMS(Int)= 0.00002291 Iteration 3 RMS(Cart)= 0.00000294 RMS(Int)= 0.00002283 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002283 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06894 -0.00367 0.00000 -0.01058 -0.01058 2.05836 R2 2.07183 -0.00374 0.00000 -0.01084 -0.01084 2.06099 R3 2.06722 -0.00409 0.00000 -0.01176 -0.01176 2.05546 R4 2.88847 -0.00689 0.00000 -0.02299 -0.02299 2.86548 R5 2.07110 -0.00303 0.00000 -0.00876 -0.00876 2.06234 R6 2.91115 -0.00691 0.00000 -0.02394 -0.02394 2.88722 R7 2.71178 -0.00964 0.00000 -0.02369 -0.02369 2.68809 R8 2.07973 -0.00312 0.00000 -0.00916 -0.00916 2.07058 R9 2.81143 -0.00698 0.00000 -0.02047 -0.02047 2.79097 R10 2.78095 -0.01091 0.00000 -0.03032 -0.03032 2.75062 R11 2.05632 -0.00373 0.00000 -0.01052 -0.01052 2.04579 R12 2.82089 -0.00700 0.00000 -0.02085 -0.02085 2.80004 R13 2.07212 -0.00392 0.00000 -0.01137 -0.01137 2.06075 R14 2.07534 -0.00427 0.00000 -0.01246 -0.01246 2.06288 R15 2.08700 -0.00440 0.00000 -0.01309 -0.01309 2.07390 R16 2.74231 -0.01707 0.00000 -0.04434 -0.04434 2.69797 R17 1.84970 -0.01129 0.00000 -0.02170 -0.02170 1.82800 R18 2.76366 -0.01741 0.00000 -0.04697 -0.04697 2.71669 R19 1.84078 -0.01166 0.00000 -0.02202 -0.02202 1.81876 A1 1.88976 0.00061 0.00000 0.00234 0.00232 1.89208 A2 1.89864 0.00052 0.00000 0.00360 0.00360 1.90224 A3 1.93484 -0.00069 0.00000 -0.00469 -0.00470 1.93014 A4 1.89053 0.00063 0.00000 0.00477 0.00477 1.89531 A5 1.93412 -0.00078 0.00000 -0.00499 -0.00500 1.92913 A6 1.91494 -0.00022 0.00000 -0.00064 -0.00064 1.91430 A7 1.93566 0.00062 0.00000 0.00086 0.00080 1.93646 A8 1.95406 -0.00214 0.00000 -0.01364 -0.01366 1.94040 A9 1.83875 0.00057 0.00000 0.00270 0.00271 1.84146 A10 1.92541 0.00031 0.00000 -0.00131 -0.00136 1.92405 A11 1.88850 -0.00010 0.00000 0.00788 0.00786 1.89637 A12 1.91853 0.00081 0.00000 0.00453 0.00453 1.92306 A13 1.88551 0.00017 0.00000 0.00285 0.00279 1.88830 A14 2.00810 -0.00185 0.00000 -0.01336 -0.01338 1.99472 A15 1.93343 0.00187 0.00000 0.00695 0.00684 1.94027 A16 1.93413 0.00068 0.00000 0.00250 0.00253 1.93665 A17 1.72230 0.00034 0.00000 0.01340 0.01337 1.73568 A18 1.95814 -0.00080 0.00000 -0.00785 -0.00786 1.95028 A19 2.06643 0.00037 0.00000 0.00059 0.00059 2.06702 A20 2.13286 -0.00165 0.00000 -0.00752 -0.00753 2.12533 A21 2.06925 0.00124 0.00000 0.00598 0.00597 2.07522 A22 1.95200 -0.00052 0.00000 -0.00327 -0.00328 1.94873 A23 1.94448 -0.00036 0.00000 -0.00172 -0.00173 1.94276 A24 1.95586 -0.00114 0.00000 -0.00735 -0.00736 1.94850 A25 1.89199 0.00061 0.00000 0.00441 0.00441 1.89640 A26 1.86448 0.00074 0.00000 0.00362 0.00360 1.86808 A27 1.84991 0.00083 0.00000 0.00526 0.00525 1.85516 A28 1.91123 -0.00206 0.00000 -0.00812 -0.00812 1.90311 A29 1.76420 -0.00088 0.00000 -0.00537 -0.00537 1.75883 A30 1.89851 -0.00390 0.00000 -0.01536 -0.01536 1.88315 A31 1.74970 -0.00088 0.00000 -0.00537 -0.00537 1.74433 D1 -1.09698 0.00028 0.00000 0.00247 0.00247 -1.09451 D2 1.06192 -0.00041 0.00000 -0.00853 -0.00852 1.05340 D3 -3.13639 -0.00023 0.00000 -0.00880 -0.00879 3.13800 D4 3.08733 0.00049 0.00000 0.00593 0.00593 3.09325 D5 -1.03695 -0.00020 0.00000 -0.00507 -0.00507 -1.04202 D6 1.04792 -0.00002 0.00000 -0.00534 -0.00534 1.04257 D7 1.00044 0.00035 0.00000 0.00355 0.00355 1.00399 D8 -3.12384 -0.00034 0.00000 -0.00745 -0.00744 -3.13129 D9 -1.03897 -0.00017 0.00000 -0.00772 -0.00772 -1.04669 D10 1.08752 -0.00024 0.00000 0.01841 0.01838 1.10590 D11 -1.08341 0.00005 0.00000 0.02241 0.02238 -1.06102 D12 2.95597 0.00108 0.00000 0.03858 0.03859 2.99456 D13 -3.03101 -0.00075 0.00000 0.00875 0.00875 -3.02226 D14 1.08124 -0.00045 0.00000 0.01275 0.01276 1.09400 D15 -1.16257 0.00058 0.00000 0.02893 0.02896 -1.13361 D16 -0.94981 -0.00017 0.00000 0.02050 0.02049 -0.92932 D17 -3.12074 0.00013 0.00000 0.02450 0.02450 -3.09624 D18 0.91864 0.00116 0.00000 0.04068 0.04070 0.95934 D19 2.68172 0.00069 0.00000 -0.00724 -0.00723 2.67449 D20 0.61049 -0.00028 0.00000 -0.01354 -0.01353 0.59696 D21 -1.49316 -0.00108 0.00000 -0.01948 -0.01949 -1.51265 D22 -0.49088 -0.00014 0.00000 0.01224 0.01220 -0.47868 D23 2.83652 -0.00010 0.00000 0.01753 0.01747 2.85399 D24 -2.63605 0.00048 0.00000 0.01651 0.01651 -2.61953 D25 0.69135 0.00052 0.00000 0.02180 0.02179 0.71314 D26 1.74057 0.00013 0.00000 0.00316 0.00322 1.74379 D27 -1.21521 0.00018 0.00000 0.00845 0.00849 -1.20672 D28 1.24213 -0.00063 0.00000 0.00964 0.00958 1.25171 D29 -3.06654 0.00034 0.00000 0.02151 0.02156 -3.04498 D30 -1.02835 0.00099 0.00000 0.02857 0.02857 -0.99978 D31 -0.41828 0.00002 0.00000 -0.00408 -0.00409 -0.42237 D32 -2.53885 -0.00014 0.00000 -0.00623 -0.00623 -2.54507 D33 1.67491 -0.00019 0.00000 -0.00683 -0.00683 1.66808 D34 2.90941 0.00015 0.00000 0.00177 0.00176 2.91117 D35 0.78884 -0.00001 0.00000 -0.00038 -0.00037 0.78847 D36 -1.28058 -0.00005 0.00000 -0.00099 -0.00098 -1.28156 D37 1.33496 -0.00061 0.00000 -0.05874 -0.05874 1.27621 D38 1.99181 -0.00095 0.00000 -0.10769 -0.10769 1.88411 Item Value Threshold Converged? Maximum Force 0.017413 0.000450 NO RMS Force 0.004056 0.000300 NO Maximum Displacement 0.275896 0.001800 NO RMS Displacement 0.051631 0.001200 NO Predicted change in Energy=-2.156469D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.043157 2.593457 0.872627 2 6 0 0.808965 2.228977 0.300371 3 1 0 0.735534 2.621501 -0.714518 4 1 0 1.724860 2.603789 0.751758 5 6 0 0.831034 0.712881 0.283888 6 1 0 0.953488 0.313403 1.292080 7 6 0 -0.435941 0.149390 -0.357657 8 1 0 -0.461890 0.472036 -1.404457 9 6 0 -1.684999 0.516779 0.339595 10 1 0 -1.641128 0.722585 1.401534 11 6 0 -3.010075 0.379163 -0.309037 12 1 0 -2.930526 0.405366 -1.396319 13 1 0 -3.692126 1.169396 0.010331 14 1 0 -3.493384 -0.570069 -0.044847 15 8 0 1.971795 0.357484 -0.487990 16 8 0 2.435827 -0.926207 -0.069486 17 1 0 1.751677 -1.497280 -0.445718 18 8 0 -0.330840 -1.289098 -0.553566 19 8 0 -0.414221 -1.917916 0.736534 20 1 0 -1.292489 -2.306782 0.675411 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089236 0.000000 3 H 1.768099 1.090627 0.000000 4 H 1.772173 1.087702 1.768910 0.000000 5 C 2.155781 1.516346 2.156100 2.143213 0.000000 6 H 2.523468 2.161896 3.066147 2.476455 1.091343 7 C 2.764298 2.511468 2.758811 3.453105 1.527851 8 H 3.140204 2.758325 2.555395 3.738383 2.140133 9 C 2.700437 3.025395 3.376387 4.019033 2.524278 10 H 2.516628 3.079729 3.705682 3.910372 2.713081 11 C 3.886134 4.286987 4.384300 5.337964 3.900904 12 H 4.274665 4.493118 4.337753 5.578523 4.131222 13 H 4.010796 4.633212 4.715738 5.652515 4.554362 14 H 4.770087 5.144322 5.340255 6.159385 4.522679 15 O 3.303163 2.340122 2.589484 2.577564 1.422476 16 O 4.406923 3.569125 3.986639 3.693343 2.320957 17 H 4.657638 3.915398 4.250783 4.272403 2.502942 18 O 4.146206 3.795420 4.056580 4.591768 2.461544 19 O 4.528653 4.345473 4.902427 5.002171 2.945613 20 H 5.060837 5.012971 5.507518 5.764020 3.712277 6 7 8 9 10 6 H 0.000000 7 C 2.163110 0.000000 8 H 3.049553 1.095703 0.000000 9 C 2.812509 1.476915 2.130660 0.000000 10 H 2.628962 2.208116 3.054007 1.082587 0.000000 11 C 4.275247 2.584826 2.775215 1.481718 2.217658 12 H 4.724565 2.714277 2.469550 2.139427 3.096959 13 H 4.894623 3.431991 3.594768 2.136090 2.518269 14 H 4.726793 3.156490 3.482022 2.144596 2.682131 15 O 2.051229 2.420224 2.603048 3.752654 4.093508 16 O 2.363857 3.080098 3.483388 4.385289 4.637237 17 H 2.633557 2.739517 3.114043 4.060036 4.455476 18 O 2.761144 1.455566 1.960301 2.427483 3.096148 19 O 2.675452 2.339119 3.209047 2.774919 2.986598 20 H 3.505719 2.798872 3.568974 2.870425 3.134624 11 12 13 14 15 11 C 0.000000 12 H 1.090502 0.000000 13 H 1.091631 1.772693 0.000000 14 H 1.097463 1.759192 1.751651 0.000000 15 O 4.985131 4.985992 5.743477 5.561018 0.000000 16 O 5.605285 5.686063 6.476861 5.939948 1.427702 17 H 5.119962 5.142639 6.078991 5.341450 1.868258 18 O 3.165626 3.215557 4.202430 3.282908 2.831548 19 O 3.620531 4.034661 4.561088 3.450869 3.517098 20 H 3.336696 3.785628 4.276027 2.894631 4.371198 16 17 18 19 20 16 O 0.000000 17 H 0.967334 0.000000 18 O 2.832043 2.095674 0.000000 19 O 3.123448 2.503152 1.437609 0.000000 20 H 4.044897 3.343527 1.863017 0.962448 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 -0.011059 2.594955 0.865423 2 6 0 0.839383 2.215335 0.300559 3 1 0 0.778110 2.603628 -0.716763 4 1 0 1.757662 2.579293 0.755966 5 6 0 0.839752 0.699014 0.291906 6 1 0 0.949984 0.303031 1.302884 7 6 0 -0.431059 0.150455 -0.354972 8 1 0 -0.445656 0.468031 -1.403541 9 6 0 -1.679147 0.539324 0.332295 10 1 0 -1.639127 0.749959 1.393439 11 6 0 -3.001881 0.417387 -0.324206 12 1 0 -2.914997 0.436832 -1.411068 13 1 0 -3.674529 1.218963 -0.013277 14 1 0 -3.500474 -0.523436 -0.058345 15 8 0 1.980207 0.323306 -0.470748 16 8 0 2.423038 -0.964733 -0.042741 17 1 0 1.733172 -1.527866 -0.420500 18 8 0 -0.345402 -1.290385 -0.542899 19 8 0 -0.446085 -1.911272 0.749804 20 1 0 -1.329444 -2.287807 0.684962 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1386126 1.2545266 0.8835955 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 508.3660309787 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 508.3543369465 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.77D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-15-p131.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999973 0.002025 0.002256 0.006750 Ang= 0.85 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7550 S= 0.5025 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.835622069 A.U. after 13 cycles NFock= 13 Conv=0.77D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7548, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000289154 0.000428415 -0.000176355 2 6 -0.000530906 0.000819597 0.000993046 3 1 -0.000002694 0.000064271 -0.000011169 4 1 -0.000084856 0.000309072 -0.000042918 5 6 0.001936897 0.002359238 -0.002593020 6 1 0.000019423 -0.000246093 0.000098428 7 6 0.001020324 -0.003400940 -0.002191757 8 1 0.000075779 0.001227226 0.000239595 9 6 -0.001482436 0.001086668 0.000685208 10 1 0.000040095 0.000330248 -0.000097872 11 6 -0.000235572 0.000117510 -0.000013897 12 1 -0.000040527 -0.000054024 0.000081931 13 1 -0.000239384 -0.000267379 -0.000062207 14 1 -0.000381746 -0.000135811 -0.000134002 15 8 0.000133357 -0.003390208 0.003778675 16 8 -0.002778936 0.002395990 -0.002734692 17 1 0.001873167 -0.001747295 0.000176616 18 8 0.001206886 0.001123860 0.005867450 19 8 -0.001486411 -0.000134968 -0.006122108 20 1 0.000668386 -0.000885376 0.002259049 ------------------------------------------------------------------- Cartesian Forces: Max 0.006122108 RMS 0.001723929 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005447909 RMS 0.001200224 Search for a local minimum. Step number 2 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.98D-03 DEPred=-2.16D-03 R= 9.16D-01 TightC=F SS= 1.41D+00 RLast= 1.90D-01 DXNew= 5.0454D-01 5.6897D-01 Trust test= 9.16D-01 RLast= 1.90D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00234 0.00389 0.00479 0.00653 0.00755 Eigenvalues --- 0.00862 0.00923 0.00946 0.01246 0.04166 Eigenvalues --- 0.04233 0.05076 0.05156 0.05630 0.05715 Eigenvalues --- 0.07125 0.07244 0.07316 0.08483 0.15518 Eigenvalues --- 0.15769 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16135 0.16249 0.18754 Eigenvalues --- 0.19454 0.20613 0.22006 0.24182 0.25023 Eigenvalues --- 0.28734 0.30003 0.32839 0.33199 0.33323 Eigenvalues --- 0.33647 0.33923 0.34079 0.34117 0.34176 Eigenvalues --- 0.34309 0.34497 0.35051 0.35620 0.36864 Eigenvalues --- 0.38329 0.40324 0.51485 0.52421 RFO step: Lambda=-1.02990905D-03 EMin= 2.33602221D-03 Quartic linear search produced a step of -0.06163. Iteration 1 RMS(Cart)= 0.04340312 RMS(Int)= 0.00482950 Iteration 2 RMS(Cart)= 0.00542500 RMS(Int)= 0.00006165 Iteration 3 RMS(Cart)= 0.00008785 RMS(Int)= 0.00000772 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000772 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05836 -0.00018 0.00065 -0.00402 -0.00337 2.05499 R2 2.06099 0.00003 0.00067 -0.00353 -0.00286 2.05812 R3 2.05546 0.00002 0.00072 -0.00388 -0.00316 2.05230 R4 2.86548 0.00163 0.00142 -0.00252 -0.00110 2.86438 R5 2.06234 0.00018 0.00054 -0.00242 -0.00188 2.06046 R6 2.88722 0.00086 0.00148 -0.00517 -0.00370 2.88352 R7 2.68809 -0.00060 0.00146 -0.00931 -0.00785 2.68024 R8 2.07058 0.00013 0.00056 -0.00270 -0.00213 2.06845 R9 2.79097 0.00246 0.00126 0.00002 0.00128 2.79225 R10 2.75062 -0.00035 0.00187 -0.01105 -0.00918 2.74144 R11 2.04579 -0.00003 0.00065 -0.00360 -0.00296 2.04284 R12 2.80004 0.00089 0.00128 -0.00445 -0.00317 2.79687 R13 2.06075 -0.00009 0.00070 -0.00404 -0.00334 2.05742 R14 2.06288 -0.00006 0.00077 -0.00434 -0.00357 2.05932 R15 2.07390 0.00025 0.00081 -0.00367 -0.00286 2.07104 R16 2.69797 -0.00162 0.00273 -0.01882 -0.01609 2.68187 R17 1.82800 -0.00036 0.00134 -0.00791 -0.00657 1.82143 R18 2.71669 -0.00297 0.00289 -0.02331 -0.02042 2.69627 R19 1.81876 -0.00039 0.00136 -0.00806 -0.00670 1.81206 A1 1.89208 -0.00029 -0.00014 -0.00095 -0.00109 1.89099 A2 1.90224 -0.00044 -0.00022 -0.00068 -0.00091 1.90133 A3 1.93014 0.00069 0.00029 0.00279 0.00308 1.93322 A4 1.89531 -0.00019 -0.00029 -0.00016 -0.00045 1.89485 A5 1.92913 -0.00013 0.00031 -0.00281 -0.00250 1.92663 A6 1.91430 0.00033 0.00004 0.00175 0.00179 1.91609 A7 1.93646 -0.00022 -0.00005 0.00042 0.00038 1.93684 A8 1.94040 0.00079 0.00084 0.00206 0.00290 1.94330 A9 1.84146 0.00075 -0.00017 0.00945 0.00928 1.85074 A10 1.92405 -0.00040 0.00008 -0.00740 -0.00732 1.91673 A11 1.89637 -0.00015 -0.00048 -0.00313 -0.00364 1.89273 A12 1.92306 -0.00075 -0.00028 -0.00082 -0.00114 1.92192 A13 1.88830 -0.00035 -0.00017 -0.00464 -0.00482 1.88348 A14 1.99472 0.00096 0.00082 -0.00023 0.00059 1.99531 A15 1.94027 -0.00122 -0.00042 -0.00164 -0.00205 1.93821 A16 1.93665 -0.00064 -0.00016 -0.00514 -0.00532 1.93134 A17 1.73568 0.00059 -0.00082 0.00992 0.00910 1.74478 A18 1.95028 0.00055 0.00048 0.00259 0.00308 1.95336 A19 2.06702 0.00001 -0.00004 0.00014 0.00010 2.06712 A20 2.12533 0.00000 0.00046 -0.00261 -0.00214 2.12319 A21 2.07522 -0.00001 -0.00037 0.00182 0.00145 2.07667 A22 1.94873 -0.00009 0.00020 -0.00168 -0.00148 1.94725 A23 1.94276 0.00037 0.00011 0.00176 0.00186 1.94462 A24 1.94850 0.00039 0.00045 -0.00030 0.00015 1.94865 A25 1.89640 -0.00011 -0.00027 0.00110 0.00083 1.89723 A26 1.86808 -0.00022 -0.00022 -0.00037 -0.00059 1.86749 A27 1.85516 -0.00039 -0.00032 -0.00048 -0.00081 1.85435 A28 1.90311 0.00450 0.00050 0.01415 0.01465 1.91776 A29 1.75883 0.00428 0.00033 0.02323 0.02356 1.78239 A30 1.88315 0.00545 0.00095 0.01529 0.01624 1.89939 A31 1.74433 0.00451 0.00033 0.02458 0.02491 1.76924 D1 -1.09451 0.00005 -0.00015 0.00167 0.00151 -1.09299 D2 1.05340 -0.00006 0.00053 -0.00609 -0.00558 1.04783 D3 3.13800 -0.00009 0.00054 -0.00028 0.00027 3.13827 D4 3.09325 0.00006 -0.00037 0.00287 0.00251 3.09576 D5 -1.04202 -0.00006 0.00031 -0.00488 -0.00458 -1.04660 D6 1.04257 -0.00008 0.00033 0.00093 0.00127 1.04384 D7 1.00399 0.00016 -0.00022 0.00371 0.00350 1.00749 D8 -3.13129 0.00004 0.00046 -0.00404 -0.00359 -3.13488 D9 -1.04669 0.00002 0.00048 0.00177 0.00226 -1.04443 D10 1.10590 0.00011 -0.00113 -0.01562 -0.01675 1.08915 D11 -1.06102 0.00054 -0.00138 -0.00520 -0.00658 -1.06761 D12 2.99456 0.00004 -0.00238 -0.00717 -0.00955 2.98501 D13 -3.02226 0.00009 -0.00054 -0.01889 -0.01943 -3.04170 D14 1.09400 0.00052 -0.00079 -0.00847 -0.00926 1.08473 D15 -1.13361 0.00002 -0.00178 -0.01043 -0.01223 -1.14583 D16 -0.92932 -0.00082 -0.00126 -0.02801 -0.02926 -0.95858 D17 -3.09624 -0.00039 -0.00151 -0.01759 -0.01909 -3.11533 D18 0.95934 -0.00089 -0.00251 -0.01955 -0.02205 0.93728 D19 2.67449 0.00032 0.00045 0.03820 0.03864 2.71314 D20 0.59696 0.00025 0.00083 0.03419 0.03503 0.63199 D21 -1.51265 0.00130 0.00120 0.04576 0.04697 -1.46569 D22 -0.47868 0.00023 -0.00075 0.01661 0.01586 -0.46282 D23 2.85399 0.00025 -0.00108 0.02032 0.01925 2.87324 D24 -2.61953 0.00048 -0.00102 0.02694 0.02592 -2.59362 D25 0.71314 0.00050 -0.00134 0.03065 0.02930 0.74244 D26 1.74379 -0.00018 -0.00020 0.01640 0.01621 1.76000 D27 -1.20672 -0.00015 -0.00052 0.02011 0.01959 -1.18713 D28 1.25171 0.00015 -0.00059 -0.02247 -0.02306 1.22866 D29 -3.04498 -0.00038 -0.00133 -0.02336 -0.02471 -3.06969 D30 -0.99978 -0.00059 -0.00176 -0.02294 -0.02469 -1.02447 D31 -0.42237 -0.00001 0.00025 -0.00597 -0.00572 -0.42809 D32 -2.54507 -0.00007 0.00038 -0.00745 -0.00706 -2.55214 D33 1.66808 -0.00008 0.00042 -0.00781 -0.00738 1.66070 D34 2.91117 0.00001 -0.00011 -0.00206 -0.00217 2.90900 D35 0.78847 -0.00005 0.00002 -0.00354 -0.00351 0.78495 D36 -1.28156 -0.00006 0.00006 -0.00389 -0.00383 -1.28540 D37 1.27621 0.00178 0.00362 0.21037 0.21399 1.49020 D38 1.88411 0.00025 0.00664 0.00040 0.00704 1.89115 Item Value Threshold Converged? Maximum Force 0.005448 0.000450 NO RMS Force 0.001200 0.000300 NO Maximum Displacement 0.298133 0.001800 NO RMS Displacement 0.044784 0.001200 NO Predicted change in Energy=-5.598218D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.041882 2.615427 0.857895 2 6 0 0.813191 2.235173 0.303991 3 1 0 0.758403 2.615888 -0.714939 4 1 0 1.724362 2.606795 0.763479 5 6 0 0.821062 0.719432 0.301643 6 1 0 0.922286 0.328118 1.314303 7 6 0 -0.441607 0.158524 -0.345970 8 1 0 -0.458905 0.486887 -1.389987 9 6 0 -1.695518 0.534216 0.339480 10 1 0 -1.657058 0.759443 1.396081 11 6 0 -3.014725 0.374767 -0.312281 12 1 0 -2.928693 0.384034 -1.397574 13 1 0 -3.705706 1.161269 -0.009790 14 1 0 -3.489909 -0.573555 -0.036621 15 8 0 1.964230 0.334635 -0.444501 16 8 0 2.381724 -0.963882 -0.052527 17 1 0 1.828699 -1.529243 -0.603484 18 8 0 -0.336879 -1.275921 -0.535580 19 8 0 -0.395884 -1.914381 0.739040 20 1 0 -1.264785 -2.318771 0.707874 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.087452 0.000000 3 H 1.764727 1.089111 0.000000 4 H 1.768787 1.086031 1.766034 0.000000 5 C 2.156127 1.515764 2.152652 2.142750 0.000000 6 H 2.523829 2.160901 3.062446 2.477721 1.090346 7 C 2.765039 2.511860 2.759493 3.452003 1.525894 8 H 3.123709 2.746687 2.543654 3.728012 2.134011 9 C 2.708266 3.031193 3.386279 4.021310 2.523671 10 H 2.518553 3.077753 3.706379 3.904726 2.709331 11 C 3.902264 4.300447 4.406955 5.347724 3.899867 12 H 4.289514 4.508185 4.363696 5.591219 4.130435 13 H 4.036218 4.655336 4.747781 5.672136 4.558930 14 H 4.781072 5.149916 5.355447 6.159821 4.513392 15 O 3.304956 2.344606 2.594469 2.584465 1.418320 16 O 4.417486 3.580692 3.986065 3.721253 2.322638 17 H 4.776294 4.003198 4.282531 4.357325 2.625095 18 O 4.143836 3.788842 4.046973 4.583857 2.454221 19 O 4.545174 4.343954 4.895894 4.993703 2.934152 20 H 5.085696 5.021903 5.519832 5.761882 3.707622 6 7 8 9 10 6 H 0.000000 7 C 2.155335 0.000000 8 H 3.040736 1.094574 0.000000 9 C 2.801009 1.477593 2.126619 0.000000 10 H 2.616437 2.207525 3.045001 1.081023 0.000000 11 C 4.260048 2.582409 2.776011 1.480042 2.215793 12 H 4.710354 2.709672 2.471940 2.135564 3.092329 13 H 4.885250 3.431160 3.591859 2.134488 2.516922 14 H 4.701645 3.150203 3.484698 2.142066 2.681205 15 O 2.044281 2.414285 2.605515 3.748095 4.084352 16 O 2.380640 3.052392 3.458714 4.361407 4.623859 17 H 2.819446 2.840626 3.149047 4.191318 4.624591 18 O 2.753271 1.450707 1.962752 2.426567 3.101111 19 O 2.664076 2.340144 3.209800 2.800772 3.028465 20 H 3.486696 2.815172 3.594743 2.908742 3.178507 11 12 13 14 15 11 C 0.000000 12 H 1.088737 0.000000 13 H 1.089743 1.770252 0.000000 14 H 1.095948 1.756170 1.748400 0.000000 15 O 4.980872 4.985126 5.746344 5.544259 0.000000 16 O 5.566068 5.641503 6.447860 5.884614 1.419187 17 H 5.212371 5.188832 6.182310 5.433439 1.875549 18 O 3.153648 3.196245 4.191103 3.268619 2.810212 19 O 3.633704 4.032735 4.579879 3.460124 3.468283 20 H 3.370186 3.808760 4.310894 2.924248 4.335328 16 17 18 19 20 16 O 0.000000 17 H 0.963859 0.000000 18 O 2.778761 2.181401 0.000000 19 O 3.040581 2.626684 1.426804 0.000000 20 H 3.963705 3.451471 1.869418 0.958901 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 -0.032828 2.620379 0.834285 2 6 0 0.822568 2.234848 0.284544 3 1 0 0.769722 2.607832 -0.737344 4 1 0 1.733538 2.608846 0.742499 5 6 0 0.828556 0.719125 0.293789 6 1 0 0.927833 0.335437 1.309556 7 6 0 -0.433876 0.154841 -0.351349 8 1 0 -0.449262 0.475237 -1.397868 9 6 0 -1.688305 0.537309 0.329392 10 1 0 -1.651087 0.770558 1.384295 11 6 0 -3.006769 0.374511 -0.323045 12 1 0 -2.919162 0.375376 -1.408251 13 1 0 -3.697206 1.164154 -0.027574 14 1 0 -3.483530 -0.571089 -0.040836 15 8 0 1.972317 0.327226 -0.447734 16 8 0 2.387629 -0.968771 -0.045244 17 1 0 1.834695 -1.537644 -0.592666 18 8 0 -0.330661 -1.281138 -0.529840 19 8 0 -0.392297 -1.909765 0.749534 20 1 0 -1.261655 -2.313308 0.720199 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1342290 1.2681069 0.8877643 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 509.4118262719 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 509.4001597515 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-ss-avtz-16ooh-15-p131.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.001979 -0.000785 -0.004767 Ang= 0.60 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.835536740 A.U. after 13 cycles NFock= 13 Conv=0.55D-08 -V/T= 2.0056 = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7548, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000638226 0.000166695 0.000491800 2 6 0.000848211 -0.000404746 -0.000303403 3 1 -0.000015104 0.000656526 -0.000991943 4 1 0.000960258 0.000715854 0.000437338 5 6 -0.000455734 -0.001439663 0.000465677 6 1 0.000046461 -0.000268879 0.001173273 7 6 0.000288066 -0.002427937 -0.000038216 8 1 -0.000086719 0.000221588 -0.000957341 9 6 -0.000490849 0.000671497 0.000545322 10 1 -0.000045448 0.000527806 0.001069824 11 6 -0.000092647 -0.000106553 0.000149305 12 1 -0.000073686 -0.000015540 -0.001145815 13 1 -0.000927647 0.000721375 0.000261408 14 1 -0.000717287 -0.001048644 0.000095670 15 8 0.001853465 0.001423391 -0.001233789 16 8 0.003318141 0.000795209 0.000768677 17 1 -0.002344973 -0.000293517 0.000630633 18 8 -0.001564928 0.000277506 -0.001382278 19 8 0.003235376 0.000912850 0.000155741 20 1 -0.003096733 -0.001084818 -0.000191884 ------------------------------------------------------------------- Cartesian Forces: Max 0.003318141 RMS 0.001112105 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004064344 RMS 0.001106165 Search for a local minimum. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 DE= 8.53D-05 DEPred=-5.60D-04 R=-1.52D-01 Trust test=-1.52D-01 RLast= 2.48D-01 DXMaxT set to 2.52D-01 ITU= -1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.54659. Iteration 1 RMS(Cart)= 0.02362863 RMS(Int)= 0.00147467 Iteration 2 RMS(Cart)= 0.00151410 RMS(Int)= 0.00000317 Iteration 3 RMS(Cart)= 0.00000404 RMS(Int)= 0.00000187 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000187 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05499 0.00081 0.00184 0.00000 0.00184 2.05683 R2 2.05812 0.00116 0.00157 0.00000 0.00157 2.05969 R3 2.05230 0.00124 0.00173 0.00000 0.00173 2.05403 R4 2.86438 0.00113 0.00060 0.00000 0.00060 2.86498 R5 2.06046 0.00119 0.00103 0.00000 0.00103 2.06148 R6 2.88352 0.00406 0.00202 0.00000 0.00202 2.88554 R7 2.68024 0.00167 0.00429 0.00000 0.00429 2.68453 R8 2.06845 0.00098 0.00117 0.00000 0.00117 2.06961 R9 2.79225 0.00263 -0.00070 0.00000 -0.00070 2.79155 R10 2.74144 -0.00002 0.00502 0.00000 0.00502 2.74646 R11 2.04284 0.00115 0.00162 0.00000 0.00162 2.04445 R12 2.79687 0.00195 0.00173 0.00000 0.00173 2.79861 R13 2.05742 0.00114 0.00182 0.00000 0.00182 2.05924 R14 2.05932 0.00118 0.00195 0.00000 0.00195 2.06127 R15 2.07104 0.00124 0.00156 0.00000 0.00156 2.07261 R16 2.68187 0.00021 0.00880 0.00000 0.00880 2.69067 R17 1.82143 0.00116 0.00359 0.00000 0.00359 1.82502 R18 2.69627 0.00004 0.01116 0.00000 0.01116 2.70743 R19 1.81206 0.00327 0.00366 0.00000 0.00366 1.81572 A1 1.89099 -0.00004 0.00060 0.00000 0.00060 1.89158 A2 1.90133 -0.00010 0.00050 0.00000 0.00050 1.90183 A3 1.93322 -0.00033 -0.00168 0.00000 -0.00168 1.93154 A4 1.89485 -0.00033 0.00025 0.00000 0.00025 1.89510 A5 1.92663 0.00036 0.00137 0.00000 0.00136 1.92799 A6 1.91609 0.00042 -0.00098 0.00000 -0.00098 1.91511 A7 1.93684 0.00026 -0.00021 0.00000 -0.00021 1.93663 A8 1.94330 -0.00081 -0.00158 0.00000 -0.00158 1.94172 A9 1.85074 -0.00151 -0.00507 0.00000 -0.00507 1.84567 A10 1.91673 0.00023 0.00400 0.00000 0.00401 1.92073 A11 1.89273 -0.00021 0.00199 0.00000 0.00200 1.89472 A12 1.92192 0.00204 0.00062 0.00000 0.00063 1.92256 A13 1.88348 -0.00024 0.00263 0.00000 0.00264 1.88612 A14 1.99531 -0.00084 -0.00032 0.00000 -0.00032 1.99499 A15 1.93821 0.00256 0.00112 0.00000 0.00112 1.93934 A16 1.93134 0.00035 0.00291 0.00000 0.00291 1.93425 A17 1.74478 -0.00082 -0.00498 0.00000 -0.00498 1.73980 A18 1.95336 -0.00098 -0.00168 0.00000 -0.00168 1.95168 A19 2.06712 0.00011 -0.00005 0.00000 -0.00005 2.06707 A20 2.12319 0.00004 0.00117 0.00000 0.00117 2.12436 A21 2.07667 -0.00015 -0.00079 0.00000 -0.00079 2.07588 A22 1.94725 0.00011 0.00081 0.00000 0.00081 1.94806 A23 1.94462 0.00022 -0.00102 0.00000 -0.00102 1.94360 A24 1.94865 0.00030 -0.00008 0.00000 -0.00008 1.94856 A25 1.89723 -0.00017 -0.00045 0.00000 -0.00045 1.89677 A26 1.86749 -0.00025 0.00032 0.00000 0.00032 1.86781 A27 1.85435 -0.00025 0.00044 0.00000 0.00044 1.85479 A28 1.91776 -0.00133 -0.00801 0.00000 -0.00801 1.90975 A29 1.78239 -0.00091 -0.01288 0.00000 -0.01288 1.76951 A30 1.89939 0.00052 -0.00888 0.00000 -0.00888 1.89052 A31 1.76924 -0.00037 -0.01362 0.00000 -0.01362 1.75563 D1 -1.09299 -0.00028 -0.00083 0.00000 -0.00083 -1.09382 D2 1.04783 -0.00037 0.00305 0.00000 0.00305 1.05088 D3 3.13827 0.00072 -0.00015 0.00000 -0.00015 3.13812 D4 3.09576 -0.00025 -0.00137 0.00000 -0.00137 3.09439 D5 -1.04660 -0.00034 0.00250 0.00000 0.00251 -1.04410 D6 1.04384 0.00075 -0.00069 0.00000 -0.00070 1.04315 D7 1.00749 -0.00034 -0.00191 0.00000 -0.00191 1.00558 D8 -3.13488 -0.00043 0.00196 0.00000 0.00197 -3.13291 D9 -1.04443 0.00066 -0.00123 0.00000 -0.00124 -1.04567 D10 1.08915 -0.00065 0.00916 0.00000 0.00916 1.09831 D11 -1.06761 -0.00035 0.00360 0.00000 0.00360 -1.06401 D12 2.98501 -0.00052 0.00522 0.00000 0.00522 2.99023 D13 -3.04170 -0.00071 0.01062 0.00000 0.01062 -3.03107 D14 1.08473 -0.00041 0.00506 0.00000 0.00507 1.08980 D15 -1.14583 -0.00058 0.00668 0.00000 0.00668 -1.13915 D16 -0.95858 0.00044 0.01599 0.00000 0.01599 -0.94259 D17 -3.11533 0.00073 0.01044 0.00000 0.01043 -3.10490 D18 0.93728 0.00056 0.01205 0.00000 0.01205 0.94934 D19 2.71314 -0.00160 -0.02112 0.00000 -0.02112 2.69202 D20 0.63199 -0.00097 -0.01915 0.00000 -0.01915 0.61284 D21 -1.46569 -0.00234 -0.02567 0.00000 -0.02567 -1.49136 D22 -0.46282 -0.00074 -0.00867 0.00000 -0.00867 -0.47149 D23 2.87324 -0.00069 -0.01052 0.00000 -0.01052 2.86272 D24 -2.59362 -0.00009 -0.01417 0.00000 -0.01416 -2.60778 D25 0.74244 -0.00004 -0.01602 0.00000 -0.01601 0.72643 D26 1.76000 0.00125 -0.00886 0.00000 -0.00886 1.75114 D27 -1.18713 0.00130 -0.01071 0.00000 -0.01071 -1.19784 D28 1.22866 -0.00005 0.01260 0.00000 0.01260 1.24126 D29 -3.06969 0.00019 0.01351 0.00000 0.01351 -3.05618 D30 -1.02447 -0.00024 0.01349 0.00000 0.01349 -1.01098 D31 -0.42809 -0.00004 0.00313 0.00000 0.00313 -0.42496 D32 -2.55214 -0.00006 0.00386 0.00000 0.00386 -2.54828 D33 1.66070 -0.00009 0.00404 0.00000 0.00404 1.66473 D34 2.90900 -0.00002 0.00119 0.00000 0.00119 2.91019 D35 0.78495 -0.00003 0.00192 0.00000 0.00192 0.78688 D36 -1.28540 -0.00006 0.00210 0.00000 0.00210 -1.28330 D37 1.49020 -0.00373 -0.11697 0.00000 -0.11697 1.37324 D38 1.89115 -0.00047 -0.00385 0.00000 -0.00385 1.88730 Item Value Threshold Converged? Maximum Force 0.004064 0.000450 NO RMS Force 0.001106 0.000300 NO Maximum Displacement 0.157096 0.001800 NO RMS Displacement 0.024193 0.001200 NO Predicted change in Energy=-2.149728D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.042806 2.603763 0.865972 2 6 0 0.810821 2.232163 0.302141 3 1 0 0.745913 2.619252 -0.714677 4 1 0 1.724491 2.605676 0.757271 5 6 0 0.826674 0.716196 0.292240 6 1 0 0.939442 0.320500 1.302562 7 6 0 -0.438207 0.153650 -0.352148 8 1 0 -0.460158 0.478788 -1.397732 9 6 0 -1.689611 0.524708 0.339583 10 1 0 -1.648354 0.739440 1.399134 11 6 0 -3.011937 0.376938 -0.310688 12 1 0 -2.929314 0.395361 -1.397097 13 1 0 -3.698215 1.165452 0.000854 14 1 0 -3.491454 -0.571957 -0.041284 15 8 0 1.968769 0.347489 -0.467862 16 8 0 2.411698 -0.943128 -0.061109 17 1 0 1.782591 -1.514100 -0.520352 18 8 0 -0.333057 -1.283012 -0.545047 19 8 0 -0.405377 -1.916134 0.738146 20 1 0 -1.279503 -2.312190 0.690627 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088427 0.000000 3 H 1.766570 1.089940 0.000000 4 H 1.770638 1.086945 1.767606 0.000000 5 C 2.155940 1.516082 2.154536 2.143004 0.000000 6 H 2.523631 2.161444 3.064468 2.477029 1.090891 7 C 2.764636 2.511649 2.759123 3.452609 1.526964 8 H 3.132740 2.753050 2.550051 3.733683 2.137359 9 C 2.703982 3.028030 3.380881 4.020073 2.524004 10 H 2.517488 3.078824 3.705996 3.907801 2.711369 11 C 3.893459 4.293123 4.394612 5.342431 3.900456 12 H 4.281407 4.499985 4.349561 5.584326 4.130888 13 H 4.022335 4.643280 4.730305 5.661462 4.556463 14 H 4.775090 5.146902 5.347201 6.159637 4.518496 15 O 3.303986 2.342166 2.591757 2.580704 1.420592 16 O 4.411860 3.574524 3.986545 3.706212 2.321747 17 H 4.712830 3.956680 4.265802 4.313728 2.558965 18 O 4.145147 3.792445 4.052236 4.588184 2.458222 19 O 4.536217 4.344837 4.899581 4.998347 2.940398 20 H 5.072155 5.017122 5.513284 5.763144 3.710231 6 7 8 9 10 6 H 0.000000 7 C 2.159588 0.000000 8 H 3.045575 1.095191 0.000000 9 C 2.807303 1.477223 2.128833 0.000000 10 H 2.623267 2.207848 3.049953 1.081878 0.000000 11 C 4.268391 2.583730 2.775539 1.480958 2.216813 12 H 4.718161 2.712187 2.470565 2.137675 3.094860 13 H 4.890425 3.431618 3.593406 2.135365 2.517658 14 H 4.715426 3.153642 3.483213 2.143449 2.681713 15 O 2.048082 2.417540 2.604148 3.750616 4.089362 16 O 2.371474 3.067505 3.472170 4.374452 4.631130 17 H 2.720234 2.782378 3.125912 4.117331 4.531474 18 O 2.757565 1.453363 1.961419 2.427068 3.098413 19 O 2.670138 2.339620 3.209459 2.786722 3.005657 20 H 3.497033 2.806336 3.580799 2.887804 3.154438 11 12 13 14 15 11 C 0.000000 12 H 1.089702 0.000000 13 H 1.090775 1.771586 0.000000 14 H 1.096776 1.757822 1.750177 0.000000 15 O 4.983273 4.985678 5.744865 5.553502 0.000000 16 O 5.587547 5.665935 6.463821 5.914843 1.423841 17 H 5.158245 5.159145 6.122981 5.378912 1.871611 18 O 3.160183 3.206786 4.197293 3.276407 2.821860 19 O 3.626622 4.033922 4.569743 3.455169 3.494998 20 H 3.351921 3.796222 4.291847 2.908063 4.355141 16 17 18 19 20 16 O 0.000000 17 H 0.965758 0.000000 18 O 2.807739 2.128375 0.000000 19 O 3.085687 2.555906 1.432710 0.000000 20 H 4.008042 3.388191 1.865973 0.960840 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 -0.020866 2.606700 0.851270 2 6 0 0.831826 2.224339 0.293246 3 1 0 0.774335 2.605635 -0.726203 4 1 0 1.746808 2.592878 0.749793 5 6 0 0.834762 0.708260 0.292788 6 1 0 0.940063 0.317911 1.305992 7 6 0 -0.432267 0.152515 -0.353278 8 1 0 -0.447215 0.471317 -1.400935 9 6 0 -1.683238 0.538518 0.331018 10 1 0 -1.644428 0.759477 1.389380 11 6 0 -3.004141 0.397978 -0.323733 12 1 0 -2.916976 0.408938 -1.409888 13 1 0 -3.684908 1.194234 -0.019886 14 1 0 -3.492834 -0.545103 -0.050429 15 8 0 1.976726 0.325114 -0.460338 16 8 0 2.406963 -0.966674 -0.043800 17 1 0 1.774860 -1.535111 -0.502073 18 8 0 -0.338620 -1.286163 -0.536855 19 8 0 -0.421530 -1.910652 0.749924 20 1 0 -1.298809 -2.299533 0.701279 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1364662 1.2607627 0.8855011 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 508.8401477922 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 508.8284652682 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.81D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Lowest energy guess from the checkpoint file: "23-hp-ss-avtz-16ooh-15-p131.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000912 -0.000374 -0.002141 Ang= 0.27 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.001065 0.000409 0.002627 Ang= -0.33 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.835853690 A.U. after 10 cycles NFock= 10 Conv=0.34D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7548, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000126230 0.000308090 0.000128114 2 6 0.000078162 0.000277611 0.000381159 3 1 -0.000013220 0.000342363 -0.000453637 4 1 0.000388737 0.000491561 0.000171895 5 6 0.000898448 0.000629269 -0.001149845 6 1 0.000040662 -0.000277569 0.000557777 7 6 0.000712595 -0.002917933 -0.001200865 8 1 -0.000002351 0.000768824 -0.000304539 9 6 -0.001037287 0.000877855 0.000615984 10 1 0.000006823 0.000413979 0.000429617 11 6 -0.000170454 0.000016745 0.000057249 12 1 -0.000057942 -0.000030976 -0.000473144 13 1 -0.000547358 0.000179572 0.000088970 14 1 -0.000535759 -0.000548932 -0.000032439 15 8 0.000816656 -0.001358977 0.001625013 16 8 0.000085953 0.001761259 -0.001495922 17 1 -0.000144771 -0.001009867 0.000646682 18 8 -0.000008155 0.000678658 0.002594592 19 8 0.000628822 0.000355272 -0.003302804 20 1 -0.001013330 -0.000956804 0.001116143 ------------------------------------------------------------------- Cartesian Forces: Max 0.003302804 RMS 0.000937264 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003214245 RMS 0.000752900 Search for a local minimum. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 3 2 4 ITU= 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00227 0.00389 0.00479 0.00733 0.00858 Eigenvalues --- 0.00894 0.00947 0.00990 0.02318 0.04066 Eigenvalues --- 0.04251 0.05122 0.05188 0.05626 0.05714 Eigenvalues --- 0.07124 0.07241 0.07508 0.08499 0.13761 Eigenvalues --- 0.15747 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16014 0.16035 0.16670 0.19096 Eigenvalues --- 0.19583 0.21218 0.21949 0.23113 0.25255 Eigenvalues --- 0.29153 0.29689 0.32811 0.33202 0.33304 Eigenvalues --- 0.33651 0.33925 0.34078 0.34116 0.34205 Eigenvalues --- 0.34312 0.34665 0.35188 0.35611 0.36256 Eigenvalues --- 0.38021 0.40337 0.51586 0.52925 RFO step: Lambda=-4.94517149D-04 EMin= 2.26611299D-03 Quartic linear search produced a step of -0.00771. Iteration 1 RMS(Cart)= 0.04904033 RMS(Int)= 0.00091001 Iteration 2 RMS(Cart)= 0.00103203 RMS(Int)= 0.00000875 Iteration 3 RMS(Cart)= 0.00000113 RMS(Int)= 0.00000871 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000871 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05683 0.00027 0.00001 -0.00111 -0.00110 2.05573 R2 2.05969 0.00055 0.00001 -0.00009 -0.00008 2.05961 R3 2.05403 0.00057 0.00001 -0.00020 -0.00019 2.05384 R4 2.86498 0.00142 0.00000 0.00350 0.00350 2.86848 R5 2.06148 0.00062 0.00001 0.00065 0.00066 2.06214 R6 2.88554 0.00228 0.00001 0.00542 0.00544 2.89098 R7 2.68453 0.00035 0.00003 -0.00350 -0.00347 2.68106 R8 2.06961 0.00052 0.00001 0.00025 0.00026 2.06987 R9 2.79155 0.00253 0.00000 0.00737 0.00736 2.79891 R10 2.74646 -0.00016 0.00003 -0.00562 -0.00559 2.74087 R11 2.04445 0.00050 0.00001 -0.00028 -0.00027 2.04418 R12 2.79861 0.00137 0.00001 0.00195 0.00196 2.80057 R13 2.05924 0.00047 0.00001 -0.00055 -0.00053 2.05871 R14 2.06127 0.00050 0.00001 -0.00058 -0.00057 2.06070 R15 2.07261 0.00070 0.00001 0.00035 0.00036 2.07296 R16 2.69067 -0.00094 0.00006 -0.01122 -0.01116 2.67951 R17 1.82502 0.00038 0.00002 -0.00297 -0.00295 1.82207 R18 2.70743 -0.00167 0.00007 -0.01538 -0.01531 2.69212 R19 1.81572 0.00126 0.00002 -0.00142 -0.00139 1.81433 A1 1.89158 -0.00018 0.00000 -0.00164 -0.00163 1.88995 A2 1.90183 -0.00029 0.00000 -0.00188 -0.00188 1.89995 A3 1.93154 0.00023 -0.00001 0.00276 0.00274 1.93428 A4 1.89510 -0.00025 0.00000 -0.00172 -0.00172 1.89338 A5 1.92799 0.00010 0.00001 -0.00079 -0.00078 1.92722 A6 1.91511 0.00037 -0.00001 0.00310 0.00310 1.91821 A7 1.93663 -0.00001 0.00000 -0.00108 -0.00108 1.93556 A8 1.94172 0.00009 -0.00001 0.00255 0.00253 1.94424 A9 1.84567 -0.00018 -0.00003 0.00441 0.00436 1.85003 A10 1.92073 -0.00009 0.00003 -0.00413 -0.00410 1.91663 A11 1.89472 -0.00019 0.00001 -0.00483 -0.00481 1.88992 A12 1.92256 0.00037 0.00000 0.00328 0.00326 1.92582 A13 1.88612 -0.00030 0.00002 -0.00725 -0.00725 1.87887 A14 1.99499 0.00017 0.00000 0.00242 0.00237 1.99736 A15 1.93934 0.00046 0.00001 0.00489 0.00488 1.94421 A16 1.93425 -0.00019 0.00002 -0.00791 -0.00790 1.92635 A17 1.73980 -0.00007 -0.00003 0.00306 0.00305 1.74285 A18 1.95168 -0.00012 -0.00001 0.00412 0.00408 1.95576 A19 2.06707 0.00005 0.00000 0.00020 0.00020 2.06727 A20 2.12436 0.00002 0.00001 -0.00123 -0.00123 2.12313 A21 2.07588 -0.00007 -0.00001 0.00026 0.00025 2.07613 A22 1.94806 0.00000 0.00001 -0.00083 -0.00083 1.94723 A23 1.94360 0.00030 -0.00001 0.00282 0.00281 1.94642 A24 1.94856 0.00035 0.00000 0.00189 0.00189 1.95045 A25 1.89677 -0.00014 0.00000 -0.00014 -0.00014 1.89663 A26 1.86781 -0.00023 0.00000 -0.00187 -0.00186 1.86595 A27 1.85479 -0.00033 0.00000 -0.00213 -0.00213 1.85266 A28 1.90975 0.00165 -0.00005 0.01309 0.01304 1.92279 A29 1.76951 0.00182 -0.00008 0.02198 0.02190 1.79142 A30 1.89052 0.00321 -0.00006 0.01971 0.01965 1.91017 A31 1.75563 0.00229 -0.00009 0.02546 0.02538 1.78100 D1 -1.09382 -0.00009 -0.00001 0.00111 0.00110 -1.09271 D2 1.05088 -0.00015 0.00002 -0.00315 -0.00314 1.04774 D3 3.13812 0.00024 0.00000 0.00486 0.00486 -3.14020 D4 3.09439 -0.00008 -0.00001 0.00188 0.00187 3.09626 D5 -1.04410 -0.00014 0.00002 -0.00239 -0.00237 -1.04647 D6 1.04315 0.00025 0.00000 0.00563 0.00563 1.04878 D7 1.00558 -0.00007 -0.00001 0.00254 0.00253 1.00810 D8 -3.13291 -0.00013 0.00001 -0.00173 -0.00172 -3.13463 D9 -1.04567 0.00026 -0.00001 0.00629 0.00628 -1.03938 D10 1.09831 -0.00023 0.00006 -0.05592 -0.05585 1.04246 D11 -1.06401 0.00013 0.00002 -0.04179 -0.04177 -1.10577 D12 2.99023 -0.00025 0.00003 -0.05376 -0.05374 2.93649 D13 -3.03107 -0.00025 0.00007 -0.05844 -0.05837 -3.08944 D14 1.08980 0.00011 0.00003 -0.04432 -0.04429 1.04551 D15 -1.13915 -0.00026 0.00004 -0.05629 -0.05626 -1.19540 D16 -0.94259 -0.00030 0.00010 -0.06495 -0.06484 -1.00743 D17 -3.10490 0.00006 0.00007 -0.05083 -0.05076 3.12752 D18 0.94934 -0.00031 0.00008 -0.06280 -0.06273 0.88661 D19 2.69202 -0.00056 -0.00014 -0.01854 -0.01868 2.67334 D20 0.61284 -0.00036 -0.00012 -0.01720 -0.01732 0.59552 D21 -1.49136 -0.00036 -0.00016 -0.01111 -0.01127 -1.50263 D22 -0.47149 -0.00021 -0.00006 0.01645 0.01640 -0.45510 D23 2.86272 -0.00017 -0.00007 0.02102 0.02095 2.88367 D24 -2.60778 0.00021 -0.00009 0.03039 0.03029 -2.57749 D25 0.72643 0.00025 -0.00010 0.03495 0.03484 0.76127 D26 1.75114 0.00047 -0.00006 0.02889 0.02884 1.77998 D27 -1.19784 0.00050 -0.00007 0.03346 0.03340 -1.16444 D28 1.24126 0.00007 0.00008 -0.02560 -0.02551 1.21575 D29 -3.05618 -0.00014 0.00009 -0.03053 -0.03044 -3.08662 D30 -1.01098 -0.00044 0.00009 -0.03632 -0.03624 -1.04722 D31 -0.42496 -0.00002 0.00002 -0.00852 -0.00850 -0.43346 D32 -2.54828 -0.00006 0.00002 -0.00974 -0.00972 -2.55799 D33 1.66473 -0.00008 0.00003 -0.01018 -0.01015 1.65458 D34 2.91019 0.00000 0.00001 -0.00392 -0.00391 2.90628 D35 0.78688 -0.00004 0.00001 -0.00515 -0.00513 0.78174 D36 -1.28330 -0.00006 0.00001 -0.00558 -0.00557 -1.28887 D37 1.37324 -0.00100 -0.00075 -0.05856 -0.05931 1.31393 D38 1.88730 -0.00007 -0.00002 -0.01816 -0.01819 1.86912 Item Value Threshold Converged? Maximum Force 0.003214 0.000450 NO RMS Force 0.000753 0.000300 NO Maximum Displacement 0.220031 0.001800 NO RMS Displacement 0.049229 0.001200 NO Predicted change in Energy=-2.578261D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.016892 2.640900 0.829197 2 6 0 0.834703 2.243727 0.281067 3 1 0 0.788086 2.618223 -0.741410 4 1 0 1.749486 2.608982 0.740409 5 6 0 0.822117 0.725871 0.290274 6 1 0 0.914651 0.341979 1.307558 7 6 0 -0.448796 0.174315 -0.358555 8 1 0 -0.478587 0.537035 -1.391651 9 6 0 -1.701125 0.528439 0.348539 10 1 0 -1.653022 0.735989 1.409086 11 6 0 -3.027987 0.365646 -0.291188 12 1 0 -2.955309 0.397275 -1.377721 13 1 0 -3.726490 1.137093 0.034533 14 1 0 -3.490146 -0.594342 -0.030108 15 8 0 1.966457 0.320876 -0.444115 16 8 0 2.400385 -0.956601 -0.007888 17 1 0 1.749224 -1.547217 -0.403917 18 8 0 -0.343819 -1.252141 -0.599129 19 8 0 -0.362950 -1.945608 0.645157 20 1 0 -1.237579 -2.341588 0.640394 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.087845 0.000000 3 H 1.765024 1.089899 0.000000 4 H 1.768896 1.086846 1.766398 0.000000 5 C 2.159099 1.517935 2.155580 2.146798 0.000000 6 H 2.526191 2.162573 3.065221 2.481514 1.091240 7 C 2.771522 2.517727 2.765708 3.459446 1.529841 8 H 3.093796 2.726814 2.521630 3.715233 2.134564 9 C 2.744115 3.062219 3.428025 4.048325 2.531624 10 H 2.577184 3.120012 3.758516 3.941103 2.716276 11 C 3.936844 4.333017 4.454123 5.377824 3.910391 12 H 4.305652 4.530469 4.398921 5.613663 4.142358 13 H 4.080937 4.699989 4.814274 5.714108 4.574313 14 H 4.823764 5.182257 5.397203 6.189405 4.521197 15 O 3.307190 2.346084 2.598989 2.585654 1.418754 16 O 4.414289 3.574486 3.989603 3.700946 2.326057 17 H 4.709571 3.959394 4.288190 4.310855 2.551148 18 O 4.159659 3.792723 4.034993 4.591793 2.462312 19 O 4.603225 4.372352 4.906731 5.021529 2.943999 20 H 5.133313 5.044658 5.532849 5.782794 3.711366 6 7 8 9 10 6 H 0.000000 7 C 2.159406 0.000000 8 H 3.043828 1.095327 0.000000 9 C 2.792270 1.481119 2.126719 0.000000 10 H 2.599711 2.211378 3.043519 1.081736 0.000000 11 C 4.254521 2.587155 2.782055 1.481997 2.217795 12 H 4.710666 2.714962 2.480701 2.137792 3.094669 13 H 4.877807 3.438712 3.597630 2.138029 2.519832 14 H 4.697690 3.154128 3.493322 2.145835 2.686278 15 O 2.043307 2.421208 2.631119 3.757997 4.087457 16 O 2.371521 3.085412 3.526220 4.376615 4.615493 17 H 2.682297 2.792315 3.206691 4.096272 4.480545 18 O 2.785754 1.450405 1.961480 2.431217 3.114418 19 O 2.702609 2.347101 3.213328 2.828357 3.072269 20 H 3.504102 2.819547 3.604406 2.921833 3.199212 11 12 13 14 15 11 C 0.000000 12 H 1.089420 0.000000 13 H 1.090473 1.771020 0.000000 14 H 1.096965 1.756535 1.748687 0.000000 15 O 4.996985 5.010114 5.771045 5.548292 0.000000 16 O 5.594266 5.691474 6.474871 5.901701 1.417934 17 H 5.147183 5.182854 6.114017 5.338418 1.881110 18 O 3.149098 3.185382 4.189562 3.264331 2.799248 19 O 3.649803 4.037507 4.603185 3.472932 3.427769 20 H 3.376762 3.811136 4.320066 2.928566 4.304732 16 17 18 19 20 16 O 0.000000 17 H 0.964197 0.000000 18 O 2.822688 2.122736 0.000000 19 O 3.006762 2.391767 1.424609 0.000000 20 H 3.946294 3.262300 1.876731 0.960103 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 0.001031 2.652756 0.795053 2 6 0 0.848167 2.243258 0.249088 3 1 0 0.797857 2.601473 -0.779033 4 1 0 1.766785 2.612004 0.697866 5 6 0 0.829384 0.725813 0.282773 6 1 0 0.925545 0.357927 1.305620 7 6 0 -0.447093 0.169242 -0.350670 8 1 0 -0.480681 0.515441 -1.389303 9 6 0 -1.694318 0.539931 0.356955 10 1 0 -1.639932 0.764288 1.413770 11 6 0 -3.025096 0.372452 -0.273358 12 1 0 -2.957853 0.386316 -1.360612 13 1 0 -3.718743 1.151956 0.043436 14 1 0 -3.489859 -0.581271 0.005462 15 8 0 1.968273 0.304274 -0.450780 16 8 0 2.399168 -0.967840 0.003742 17 1 0 1.743565 -1.562004 -0.379440 18 8 0 -0.349219 -1.261322 -0.568795 19 8 0 -0.364832 -1.934625 0.686566 20 1 0 -1.241096 -2.326956 0.692593 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1357039 1.2637984 0.8810274 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 508.8442043795 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 508.8325760195 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.88D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-15-p131.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.000147 -0.002744 -0.001900 Ang= -0.38 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.835794100 A.U. after 13 cycles NFock= 13 Conv=0.46D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7548, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000741205 0.000053783 0.000406974 2 6 0.000028321 -0.000692747 -0.000367348 3 1 0.000048342 0.000247617 -0.000574594 4 1 0.000510362 0.000074496 0.000298100 5 6 0.000271238 -0.000823369 0.001556638 6 1 0.000025501 0.000029323 0.000842107 7 6 -0.000254754 -0.000319016 -0.000187932 8 1 -0.000097460 -0.000549649 -0.000702047 9 6 0.000547138 -0.000283595 0.000427691 10 1 0.000054886 0.000561273 0.000688484 11 6 0.000215017 -0.000194109 0.000042702 12 1 -0.000024350 0.000028204 -0.000702988 13 1 -0.000352601 0.000474135 0.000252878 14 1 -0.000181333 -0.000546890 0.000057763 15 8 0.000025923 0.001163029 -0.002152361 16 8 0.002118412 0.000276157 0.002646329 17 1 -0.001385615 -0.000295600 -0.002012846 18 8 -0.000275349 0.000467709 -0.002633363 19 8 0.001611456 0.000676330 0.002978719 20 1 -0.002143927 -0.000347081 -0.000864906 ------------------------------------------------------------------- Cartesian Forces: Max 0.002978719 RMS 0.000982271 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003147020 RMS 0.000785307 Search for a local minimum. Step number 5 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 DE= 5.96D-05 DEPred=-2.58D-04 R=-2.31D-01 Trust test=-2.31D-01 RLast= 2.06D-01 DXMaxT set to 1.26D-01 ITU= -1 0 -1 1 0 Eigenvalues --- 0.00302 0.00389 0.00463 0.00761 0.00848 Eigenvalues --- 0.00872 0.00949 0.01092 0.02910 0.04043 Eigenvalues --- 0.04397 0.05143 0.05215 0.05609 0.05695 Eigenvalues --- 0.07112 0.07220 0.07458 0.08451 0.13701 Eigenvalues --- 0.15735 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16009 0.16017 0.16030 0.17103 0.19172 Eigenvalues --- 0.19511 0.20636 0.21957 0.24504 0.26177 Eigenvalues --- 0.29028 0.29764 0.31113 0.33191 0.33299 Eigenvalues --- 0.33642 0.33912 0.34078 0.34115 0.34174 Eigenvalues --- 0.34322 0.34427 0.34984 0.36009 0.36302 Eigenvalues --- 0.37728 0.40507 0.51831 0.53795 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-1.29871867D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.45577 0.54423 Iteration 1 RMS(Cart)= 0.05493159 RMS(Int)= 0.00081328 Iteration 2 RMS(Cart)= 0.00123922 RMS(Int)= 0.00000630 Iteration 3 RMS(Cart)= 0.00000065 RMS(Int)= 0.00000628 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05573 0.00080 0.00060 0.00048 0.00108 2.05681 R2 2.05961 0.00062 0.00004 0.00105 0.00109 2.06071 R3 2.05384 0.00058 0.00010 0.00093 0.00104 2.05488 R4 2.86848 -0.00032 -0.00191 0.00214 0.00023 2.86872 R5 2.06214 0.00078 -0.00036 0.00175 0.00139 2.06353 R6 2.89098 0.00103 -0.00296 0.00660 0.00364 2.89462 R7 2.68106 0.00107 0.00189 -0.00090 0.00099 2.68205 R8 2.06987 0.00048 -0.00014 0.00106 0.00092 2.07079 R9 2.79891 0.00016 -0.00401 0.00582 0.00181 2.80072 R10 2.74087 -0.00076 0.00304 -0.00482 -0.00178 2.73909 R11 2.04418 0.00078 0.00015 0.00109 0.00124 2.04542 R12 2.80057 0.00048 -0.00107 0.00246 0.00139 2.80196 R13 2.05871 0.00070 0.00029 0.00084 0.00113 2.05983 R14 2.06070 0.00064 0.00031 0.00075 0.00106 2.06175 R15 2.07296 0.00057 -0.00019 0.00131 0.00112 2.07408 R16 2.67951 0.00044 0.00608 -0.00726 -0.00118 2.67832 R17 1.82207 0.00194 0.00161 -0.00018 0.00142 1.82349 R18 2.69212 0.00169 0.00833 -0.00851 -0.00018 2.69194 R19 1.81433 0.00210 0.00076 0.00136 0.00212 1.81645 A1 1.88995 0.00012 0.00089 -0.00077 0.00012 1.89007 A2 1.89995 0.00021 0.00102 -0.00095 0.00007 1.90002 A3 1.93428 -0.00036 -0.00149 0.00048 -0.00102 1.93327 A4 1.89338 0.00003 0.00094 -0.00105 -0.00011 1.89327 A5 1.92722 0.00015 0.00042 0.00026 0.00068 1.92790 A6 1.91821 -0.00014 -0.00168 0.00195 0.00026 1.91847 A7 1.93556 0.00011 0.00059 -0.00265 -0.00206 1.93350 A8 1.94424 -0.00070 -0.00138 -0.00201 -0.00337 1.94087 A9 1.85003 -0.00085 -0.00237 -0.00172 -0.00407 1.84595 A10 1.91663 0.00012 0.00223 -0.00059 0.00162 1.91825 A11 1.88992 0.00033 0.00262 0.00117 0.00377 1.89368 A12 1.92582 0.00101 -0.00178 0.00597 0.00419 1.93001 A13 1.87887 0.00020 0.00394 -0.00346 0.00049 1.87936 A14 1.99736 -0.00098 -0.00129 -0.00099 -0.00226 1.99511 A15 1.94421 0.00144 -0.00265 0.00782 0.00518 1.94939 A16 1.92635 0.00052 0.00430 -0.00428 0.00003 1.92638 A17 1.74285 -0.00027 -0.00166 0.00095 -0.00073 1.74212 A18 1.95576 -0.00077 -0.00222 -0.00021 -0.00242 1.95334 A19 2.06727 0.00018 -0.00011 0.00070 0.00059 2.06786 A20 2.12313 -0.00031 0.00067 -0.00137 -0.00070 2.12243 A21 2.07613 0.00013 -0.00014 0.00047 0.00033 2.07646 A22 1.94723 0.00012 0.00045 -0.00019 0.00026 1.94749 A23 1.94642 -0.00013 -0.00153 0.00168 0.00015 1.94657 A24 1.95045 -0.00002 -0.00103 0.00135 0.00033 1.95078 A25 1.89663 0.00001 0.00008 -0.00015 -0.00007 1.89656 A26 1.86595 -0.00006 0.00101 -0.00159 -0.00058 1.86537 A27 1.85266 0.00008 0.00116 -0.00131 -0.00015 1.85251 A28 1.92279 0.00010 -0.00709 0.00794 0.00085 1.92364 A29 1.79142 -0.00224 -0.01192 0.00759 -0.00433 1.78709 A30 1.91017 -0.00315 -0.01070 0.00770 -0.00300 1.90717 A31 1.78100 -0.00185 -0.01381 0.01153 -0.00228 1.77872 D1 -1.09271 0.00006 -0.00060 -0.00176 -0.00236 -1.09507 D2 1.04774 -0.00020 0.00171 -0.00582 -0.00411 1.04363 D3 -3.14020 0.00010 -0.00265 -0.00078 -0.00342 3.13957 D4 3.09626 0.00005 -0.00102 -0.00127 -0.00229 3.09397 D5 -1.04647 -0.00022 0.00129 -0.00533 -0.00404 -1.05051 D6 1.04878 0.00009 -0.00306 -0.00029 -0.00336 1.04542 D7 1.00810 0.00000 -0.00138 -0.00137 -0.00275 1.00536 D8 -3.13463 -0.00026 0.00093 -0.00543 -0.00449 -3.13912 D9 -1.03938 0.00004 -0.00342 -0.00039 -0.00381 -1.04319 D10 1.04246 0.00014 0.03039 0.02927 0.05966 1.10212 D11 -1.10577 -0.00002 0.02273 0.03805 0.06078 -1.04500 D12 2.93649 0.00061 0.02924 0.03224 0.06148 2.99798 D13 -3.08944 -0.00012 0.03176 0.02410 0.05585 -3.03359 D14 1.04551 -0.00028 0.02410 0.03287 0.05697 1.10248 D15 -1.19540 0.00035 0.03062 0.02706 0.05768 -1.13773 D16 -1.00743 0.00099 0.03529 0.02887 0.06416 -0.94327 D17 3.12752 0.00082 0.02763 0.03765 0.06528 -3.09038 D18 0.88661 0.00145 0.03414 0.03183 0.06599 0.95259 D19 2.67334 0.00038 0.01017 -0.02101 -0.01084 2.66249 D20 0.59552 0.00054 0.00942 -0.01759 -0.00816 0.58737 D21 -1.50263 -0.00041 0.00613 -0.02116 -0.01504 -1.51766 D22 -0.45510 0.00000 -0.00892 0.02111 0.01218 -0.44291 D23 2.88367 -0.00005 -0.01140 0.02225 0.01084 2.89451 D24 -2.57749 0.00003 -0.01648 0.02961 0.01313 -2.56436 D25 0.76127 -0.00002 -0.01896 0.03075 0.01179 0.77306 D26 1.77998 0.00048 -0.01570 0.03102 0.01532 1.79530 D27 -1.16444 0.00043 -0.01818 0.03215 0.01398 -1.15047 D28 1.21575 0.00042 0.01388 0.03076 0.04464 1.26039 D29 -3.08662 0.00103 0.01656 0.03013 0.04670 -3.03992 D30 -1.04722 0.00118 0.01972 0.02564 0.04537 -1.00185 D31 -0.43346 -0.00002 0.00462 -0.00777 -0.00314 -0.43660 D32 -2.55799 -0.00002 0.00529 -0.00863 -0.00334 -2.56134 D33 1.65458 -0.00002 0.00552 -0.00900 -0.00347 1.65111 D34 2.90628 -0.00007 0.00213 -0.00665 -0.00452 2.90176 D35 0.78174 -0.00007 0.00279 -0.00751 -0.00472 0.77703 D36 -1.28887 -0.00008 0.00303 -0.00788 -0.00485 -1.29372 D37 1.31393 0.00155 0.03228 -0.00721 0.02506 1.33899 D38 1.86912 -0.00022 0.00990 -0.04462 -0.03473 1.83439 Item Value Threshold Converged? Maximum Force 0.003147 0.000450 NO RMS Force 0.000785 0.000300 NO Maximum Displacement 0.198516 0.001800 NO RMS Displacement 0.054784 0.001200 NO Predicted change in Energy=-2.517188D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.034784 2.598809 0.874300 2 6 0 0.818536 2.230654 0.307767 3 1 0 0.752421 2.626057 -0.706347 4 1 0 1.731659 2.604699 0.764631 5 6 0 0.835488 0.712853 0.285483 6 1 0 0.950065 0.311816 1.294664 7 6 0 -0.438062 0.153943 -0.356393 8 1 0 -0.459268 0.488394 -1.399708 9 6 0 -1.690414 0.541193 0.335132 10 1 0 -1.643261 0.789691 1.387557 11 6 0 -3.017316 0.360926 -0.301522 12 1 0 -2.942713 0.354400 -1.388963 13 1 0 -3.714125 1.145985 -0.004048 14 1 0 -3.483886 -0.588301 -0.008420 15 8 0 1.977756 0.351100 -0.475249 16 8 0 2.456485 -0.918695 -0.066350 17 1 0 1.826391 -1.520786 -0.480590 18 8 0 -0.352069 -1.278867 -0.557904 19 8 0 -0.447868 -1.937405 0.701616 20 1 0 -1.342629 -2.287611 0.674876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088418 0.000000 3 H 1.766035 1.090479 0.000000 4 H 1.769854 1.087394 1.767241 0.000000 5 C 2.158914 1.518059 2.156612 2.147507 0.000000 6 H 2.525266 2.161759 3.065750 2.479745 1.091974 7 C 2.766696 2.516520 2.766056 3.459853 1.531768 8 H 3.131317 2.753856 2.553143 3.736745 2.136970 9 C 2.695477 3.024874 3.376208 4.019093 2.532215 10 H 2.474578 3.050043 3.673685 3.882316 2.713792 11 C 3.909753 4.310554 4.416516 5.359473 3.913122 12 H 4.314601 4.532794 4.390946 5.617078 4.148139 13 H 4.052128 4.671055 4.757506 5.689927 4.579346 14 H 4.778407 5.153380 5.363348 6.163990 4.520661 15 O 3.305117 2.342996 2.594279 2.583907 1.419280 16 O 4.411811 3.569487 3.984809 3.691911 2.326664 17 H 4.719191 3.963657 4.289602 4.310357 2.560840 18 O 4.145871 3.799531 4.060833 4.601424 2.467496 19 O 4.558256 4.373970 4.924251 5.038355 2.973893 20 H 5.062344 5.021963 5.517349 5.778754 3.728083 6 7 8 9 10 6 H 0.000000 7 C 2.162825 0.000000 8 H 3.045824 1.095816 0.000000 9 C 2.818767 1.482079 2.127952 0.000000 10 H 2.638624 2.213152 3.043265 1.082392 0.000000 11 C 4.276720 2.588128 2.786731 1.482731 2.219201 12 H 4.728361 2.716553 2.487080 2.139077 3.096307 13 H 4.912959 3.441059 3.601997 2.139211 2.520315 14 H 4.708309 3.154213 3.499039 2.147167 2.689891 15 O 2.047018 2.426762 2.610088 3.761426 4.095628 16 O 2.373988 3.100496 3.501337 4.414661 4.673365 17 H 2.697760 2.819200 3.178965 4.157533 4.568015 18 O 2.767279 1.449464 1.960443 2.429259 3.119443 19 O 2.713839 2.343762 3.209392 2.796727 3.055574 20 H 3.521023 2.800525 3.576370 2.870280 3.173024 11 12 13 14 15 11 C 0.000000 12 H 1.090017 0.000000 13 H 1.091032 1.771912 0.000000 14 H 1.097557 1.757116 1.749508 0.000000 15 O 4.998101 5.004588 5.766401 5.561469 0.000000 16 O 5.626298 5.702755 6.507166 5.949834 1.417307 17 H 5.199462 5.204404 6.167340 5.412164 1.878003 18 O 3.139776 3.173272 4.182115 3.253782 2.844592 19 O 3.590359 3.980847 4.546833 3.397299 3.536371 20 H 3.282175 3.714824 4.227826 2.817717 4.394375 16 17 18 19 20 16 O 0.000000 17 H 0.964949 0.000000 18 O 2.873903 2.193215 0.000000 19 O 3.172193 2.596813 1.424514 0.000000 20 H 4.105680 3.459163 1.875772 0.961226 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 0.028800 2.607813 0.844517 2 6 0 0.875824 2.210203 0.288540 3 1 0 0.825549 2.592473 -0.731502 4 1 0 1.795434 2.567741 0.745607 5 6 0 0.854637 0.692292 0.288029 6 1 0 0.953244 0.303102 1.303516 7 6 0 -0.428872 0.156353 -0.353600 8 1 0 -0.435621 0.476147 -1.401692 9 6 0 -1.675034 0.584878 0.324636 10 1 0 -1.627705 0.847268 1.373675 11 6 0 -3.002362 0.428839 -0.317503 12 1 0 -2.921675 0.404755 -1.404263 13 1 0 -3.680865 1.235365 -0.035545 14 1 0 -3.494397 -0.504041 -0.013747 15 8 0 1.991793 0.291020 -0.460444 16 8 0 2.435993 -0.984371 -0.030532 17 1 0 1.793323 -1.576355 -0.439991 18 8 0 -0.377864 -1.280923 -0.534105 19 8 0 -0.497499 -1.918610 0.734076 20 1 0 -1.400635 -2.246575 0.706852 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1404504 1.2438912 0.8756104 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 507.5110572379 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 507.4993272928 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.89D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-15-p131.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999940 0.001516 0.003644 0.010188 Ang= 1.25 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7549 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) = -497.835876332 A.U. after 13 cycles NFock= 13 Conv=0.62D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7548, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000122676 0.000158297 0.000097190 2 6 0.000017608 0.000035877 -0.000163230 3 1 -0.000014324 0.000107991 -0.000226648 4 1 0.000265105 -0.000058688 0.000072076 5 6 -0.000944849 -0.000117696 0.001420779 6 1 0.000035438 -0.000172209 0.000120133 7 6 0.000046380 0.000066541 -0.000094926 8 1 0.000089127 0.000056244 -0.000318365 9 6 0.000256473 -0.000056629 0.000379513 10 1 -0.000126683 0.000260938 0.000084862 11 6 0.000267629 -0.000241181 0.000040214 12 1 0.000012842 0.000022338 -0.000313916 13 1 -0.000076781 0.000187127 0.000143753 14 1 -0.000142982 -0.000293213 0.000018347 15 8 -0.000420151 0.001143939 -0.001703527 16 8 0.000477539 -0.001189082 0.001788674 17 1 -0.001224325 -0.000365200 -0.000918795 18 8 0.000556091 0.000274993 -0.001772814 19 8 0.002098767 0.000227340 0.002069281 20 1 -0.001050229 -0.000047728 -0.000722600 ------------------------------------------------------------------- Cartesian Forces: Max 0.002098767 RMS 0.000702619 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003558314 RMS 0.000832571 Search for a local minimum. Step number 6 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 DE= -8.22D-05 DEPred=-2.52D-04 R= 3.27D-01 Trust test= 3.27D-01 RLast= 2.08D-01 DXMaxT set to 1.26D-01 ITU= 0 -1 0 -1 1 0 Eigenvalues --- 0.00342 0.00390 0.00420 0.00695 0.00861 Eigenvalues --- 0.00872 0.00948 0.01582 0.02857 0.04395 Eigenvalues --- 0.04504 0.05150 0.05314 0.05614 0.05693 Eigenvalues --- 0.07111 0.07217 0.07827 0.08511 0.15714 Eigenvalues --- 0.15806 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16007 0.16019 0.16793 0.17145 0.19271 Eigenvalues --- 0.20163 0.21388 0.24050 0.24788 0.27562 Eigenvalues --- 0.28452 0.30139 0.33088 0.33260 0.33589 Eigenvalues --- 0.33900 0.33912 0.34079 0.34128 0.34209 Eigenvalues --- 0.34307 0.34424 0.34977 0.35738 0.37218 Eigenvalues --- 0.37931 0.41674 0.52008 0.53223 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-1.11669059D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.37236 0.28448 0.34316 Iteration 1 RMS(Cart)= 0.02186878 RMS(Int)= 0.00016823 Iteration 2 RMS(Cart)= 0.00023905 RMS(Int)= 0.00000196 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000196 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05681 0.00020 -0.00030 0.00103 0.00072 2.05754 R2 2.06071 0.00025 -0.00066 0.00132 0.00066 2.06137 R3 2.05488 0.00023 -0.00059 0.00125 0.00067 2.05554 R4 2.86872 0.00024 -0.00135 0.00160 0.00025 2.86897 R5 2.06353 0.00018 -0.00110 0.00160 0.00050 2.06404 R6 2.89462 -0.00157 -0.00415 0.00289 -0.00127 2.89336 R7 2.68205 -0.00039 0.00057 0.00022 0.00079 2.68284 R8 2.07079 0.00032 -0.00067 0.00129 0.00062 2.07141 R9 2.80072 -0.00003 -0.00367 0.00339 -0.00027 2.80045 R10 2.73909 -0.00030 0.00303 -0.00232 0.00072 2.73981 R11 2.04542 0.00014 -0.00069 0.00128 0.00059 2.04602 R12 2.80196 0.00003 -0.00154 0.00198 0.00043 2.80239 R13 2.05983 0.00031 -0.00052 0.00132 0.00080 2.06063 R14 2.06175 0.00022 -0.00047 0.00119 0.00073 2.06248 R15 2.07408 0.00032 -0.00082 0.00154 0.00072 2.07480 R16 2.67832 0.00140 0.00457 -0.00132 0.00325 2.68158 R17 1.82349 0.00142 0.00012 0.00179 0.00191 1.82540 R18 2.69194 0.00104 0.00537 -0.00161 0.00375 2.69569 R19 1.81645 0.00102 -0.00085 0.00248 0.00162 1.81808 A1 1.89007 -0.00006 0.00048 -0.00025 0.00023 1.89031 A2 1.90002 0.00004 0.00060 -0.00032 0.00028 1.90030 A3 1.93327 0.00019 -0.00030 0.00025 -0.00005 1.93322 A4 1.89327 0.00006 0.00066 -0.00060 0.00007 1.89333 A5 1.92790 0.00003 -0.00016 0.00057 0.00041 1.92830 A6 1.91847 -0.00026 -0.00123 0.00031 -0.00092 1.91756 A7 1.93350 -0.00037 0.00166 0.00023 0.00189 1.93538 A8 1.94087 0.00174 0.00125 0.00139 0.00264 1.94351 A9 1.84595 0.00089 0.00106 -0.00060 0.00047 1.84642 A10 1.91825 -0.00025 0.00039 -0.00031 0.00008 1.91833 A11 1.89368 0.00033 -0.00071 0.00064 -0.00008 1.89361 A12 1.93001 -0.00236 -0.00375 -0.00138 -0.00512 1.92489 A13 1.87936 0.00051 0.00218 0.00077 0.00296 1.88232 A14 1.99511 0.00075 0.00060 -0.00030 0.00032 1.99542 A15 1.94939 -0.00251 -0.00492 -0.00004 -0.00496 1.94443 A16 1.92638 -0.00033 0.00269 0.00001 0.00271 1.92909 A17 1.74212 0.00019 -0.00059 -0.00061 -0.00120 1.74092 A18 1.95334 0.00130 0.00012 0.00017 0.00029 1.95363 A19 2.06786 0.00039 -0.00044 0.00112 0.00068 2.06854 A20 2.12243 -0.00046 0.00086 -0.00138 -0.00052 2.12191 A21 2.07646 0.00006 -0.00029 0.00014 -0.00015 2.07631 A22 1.94749 0.00002 0.00012 0.00014 0.00026 1.94775 A23 1.94657 -0.00017 -0.00106 0.00039 -0.00067 1.94591 A24 1.95078 0.00009 -0.00085 0.00101 0.00015 1.95093 A25 1.89656 0.00005 0.00010 -0.00013 -0.00003 1.89653 A26 1.86537 -0.00003 0.00100 -0.00094 0.00006 1.86543 A27 1.85251 0.00004 0.00083 -0.00058 0.00025 1.85276 A28 1.92364 -0.00356 -0.00501 -0.00119 -0.00620 1.91744 A29 1.78709 -0.00122 -0.00480 -0.00138 -0.00618 1.78091 A30 1.90717 -0.00149 -0.00486 0.00006 -0.00480 1.90237 A31 1.77872 -0.00140 -0.00728 0.00065 -0.00663 1.77209 D1 -1.09507 0.00006 0.00110 -0.00116 -0.00006 -1.09513 D2 1.04363 0.00070 0.00365 -0.00044 0.00322 1.04685 D3 3.13957 -0.00065 0.00048 -0.00170 -0.00122 3.13835 D4 3.09397 -0.00001 0.00080 -0.00139 -0.00059 3.09338 D5 -1.05051 0.00063 0.00335 -0.00066 0.00269 -1.04782 D6 1.04542 -0.00072 0.00017 -0.00192 -0.00174 1.04368 D7 1.00536 0.00006 0.00086 -0.00120 -0.00035 1.00501 D8 -3.13912 0.00070 0.00341 -0.00047 0.00294 -3.13619 D9 -1.04319 -0.00065 0.00023 -0.00173 -0.00150 -1.04469 D10 1.10212 0.00015 -0.01828 -0.00329 -0.02157 1.08055 D11 -1.04500 -0.00031 -0.02381 -0.00368 -0.02750 -1.07249 D12 2.99798 -0.00053 -0.02015 -0.00362 -0.02377 2.97421 D13 -3.03359 0.00070 -0.01503 -0.00227 -0.01730 -3.05089 D14 1.10248 0.00024 -0.02056 -0.00266 -0.02322 1.07926 D15 -1.13773 0.00001 -0.01690 -0.00260 -0.01950 -1.15722 D16 -0.94327 -0.00054 -0.01802 -0.00255 -0.02057 -0.96383 D17 -3.09038 -0.00101 -0.02355 -0.00294 -0.02649 -3.11688 D18 0.95259 -0.00123 -0.01989 -0.00288 -0.02276 0.92983 D19 2.66249 0.00046 0.01322 0.00681 0.02002 2.68252 D20 0.58737 0.00025 0.01106 0.00654 0.01760 0.60497 D21 -1.51766 0.00179 0.01331 0.00736 0.02067 -1.49699 D22 -0.44291 0.00098 -0.01327 0.01981 0.00654 -0.43637 D23 2.89451 0.00102 -0.01399 0.02047 0.00647 2.90099 D24 -2.56436 0.00002 -0.01863 0.01900 0.00037 -2.56399 D25 0.77306 0.00006 -0.01936 0.01966 0.00031 0.77337 D26 1.79530 -0.00073 -0.01951 0.01964 0.00013 1.79543 D27 -1.15047 -0.00069 -0.02023 0.02030 0.00007 -1.15040 D28 1.26039 -0.00050 -0.01926 0.00427 -0.01500 1.24539 D29 -3.03992 -0.00074 -0.01886 0.00482 -0.01405 -3.05397 D30 -1.00185 -0.00049 -0.01604 0.00457 -0.01147 -1.01332 D31 -0.43660 -0.00006 0.00489 -0.00607 -0.00118 -0.43778 D32 -2.56134 -0.00003 0.00543 -0.00628 -0.00085 -2.56219 D33 1.65111 -0.00003 0.00566 -0.00648 -0.00082 1.65029 D34 2.90176 -0.00006 0.00418 -0.00551 -0.00133 2.90043 D35 0.77703 -0.00002 0.00472 -0.00572 -0.00100 0.77602 D36 -1.29372 -0.00002 0.00495 -0.00593 -0.00097 -1.29469 D37 1.33899 0.00010 0.00462 -0.00045 0.00418 1.34317 D38 1.83439 -0.00004 0.02804 -0.03608 -0.00804 1.82635 Item Value Threshold Converged? Maximum Force 0.003558 0.000450 NO RMS Force 0.000833 0.000300 NO Maximum Displacement 0.093925 0.001800 NO RMS Displacement 0.021903 0.001200 NO Predicted change in Energy=-1.226090D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.024779 2.618509 0.860021 2 6 0 0.829219 2.237692 0.302208 3 1 0 0.774552 2.626312 -0.715579 4 1 0 1.743153 2.605705 0.763167 5 6 0 0.831693 0.719537 0.291806 6 1 0 0.935344 0.323305 1.304350 7 6 0 -0.438708 0.164359 -0.357902 8 1 0 -0.460785 0.506663 -1.398992 9 6 0 -1.693027 0.536291 0.338142 10 1 0 -1.647251 0.776503 1.392870 11 6 0 -3.019122 0.351104 -0.299314 12 1 0 -2.945601 0.355437 -1.387262 13 1 0 -3.721760 1.128315 0.006352 14 1 0 -3.478083 -0.604794 -0.014575 15 8 0 1.974999 0.340168 -0.459510 16 8 0 2.416883 -0.944438 -0.049425 17 1 0 1.776688 -1.524962 -0.480953 18 8 0 -0.341823 -1.266325 -0.571917 19 8 0 -0.416528 -1.930496 0.688321 20 1 0 -1.312659 -2.280030 0.668723 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088802 0.000000 3 H 1.766779 1.090828 0.000000 4 H 1.770630 1.087747 1.767853 0.000000 5 C 2.159284 1.518193 2.157286 2.147224 0.000000 6 H 2.527296 2.163430 3.067542 2.480884 1.092240 7 C 2.770835 2.518351 2.767878 3.460851 1.531098 8 H 3.123000 2.748572 2.546767 3.733397 2.138834 9 C 2.718646 3.042660 3.401097 4.033666 2.531786 10 H 2.511838 3.075308 3.705737 3.903505 2.713071 11 C 3.930810 4.327905 4.443175 5.375068 3.913303 12 H 4.324694 4.543838 4.409940 5.627831 4.149673 13 H 4.076407 4.693576 4.793955 5.711456 4.580668 14 H 4.804155 5.170389 5.386683 6.178470 4.519058 15 O 3.306223 2.343848 2.594822 2.584831 1.419699 16 O 4.414000 3.573552 3.986386 3.703746 2.323377 17 H 4.712945 3.958359 4.276962 4.314090 2.554985 18 O 4.152457 3.796521 4.052105 4.595889 2.463088 19 O 4.569069 4.367466 4.914683 5.024634 2.956003 20 H 5.068620 5.013161 5.508624 5.763447 3.706442 6 7 8 9 10 6 H 0.000000 7 C 2.162490 0.000000 8 H 3.048090 1.096143 0.000000 9 C 2.808426 1.481934 2.130008 0.000000 10 H 2.623552 2.213708 3.045491 1.082705 0.000000 11 C 4.267354 2.587826 2.789010 1.482960 2.219568 12 H 4.723087 2.716728 2.489442 2.139782 3.097119 13 H 4.901169 3.440977 3.604914 2.139236 2.519879 14 H 4.698858 3.153929 3.500862 2.147768 2.690879 15 O 2.047527 2.422233 2.615987 3.758874 4.091748 16 O 2.373781 3.078797 3.493995 4.385674 4.643172 17 H 2.703934 2.788714 3.158573 4.118083 4.531150 18 O 2.771002 1.449844 1.960024 2.429689 3.120526 19 O 2.699383 2.341686 3.209140 2.799485 3.055964 20 H 3.497841 2.791557 3.573066 2.861054 3.158914 11 12 13 14 15 11 C 0.000000 12 H 1.090438 0.000000 13 H 1.091416 1.772547 0.000000 14 H 1.097936 1.757797 1.750281 0.000000 15 O 4.996701 5.007321 5.769859 5.552209 0.000000 16 O 5.593838 5.677652 6.479379 5.904845 1.419029 17 H 5.152903 5.163073 6.124564 5.355076 1.875766 18 O 3.139796 3.174046 4.182425 3.253365 2.821546 19 O 3.599252 3.991209 4.554774 3.409496 3.491824 20 H 3.282069 3.720116 4.226029 2.821768 4.352820 16 17 18 19 20 16 O 0.000000 17 H 0.965958 0.000000 18 O 2.826140 2.136178 0.000000 19 O 3.089466 2.518304 1.426500 0.000000 20 H 4.026044 3.381708 1.873315 0.962086 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 0.032318 2.630072 0.823035 2 6 0 0.879010 2.222031 0.273394 3 1 0 0.834311 2.594676 -0.750834 4 1 0 1.799746 2.578287 0.730035 5 6 0 0.849364 0.704201 0.288280 6 1 0 0.942884 0.322823 1.307493 7 6 0 -0.431399 0.165231 -0.354697 8 1 0 -0.444456 0.490500 -1.401386 9 6 0 -1.678744 0.575161 0.332482 10 1 0 -1.629686 0.831924 1.383156 11 6 0 -3.007377 0.407430 -0.304521 12 1 0 -2.931933 0.392046 -1.392237 13 1 0 -3.693924 1.204313 -0.013282 14 1 0 -3.486953 -0.533667 -0.004844 15 8 0 1.985658 0.288261 -0.454266 16 8 0 2.399553 -0.998374 -0.021940 17 1 0 1.747946 -1.572359 -0.445053 18 8 0 -0.364457 -1.270554 -0.544657 19 8 0 -0.455346 -1.911868 0.726311 20 1 0 -1.358641 -2.242661 0.710698 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1409212 1.2559483 0.8809138 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 508.4347156154 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 508.4230091267 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.89D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-15-p131.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000572 -0.001224 -0.001617 Ang= 0.24 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.836019835 A.U. after 12 cycles NFock= 12 Conv=0.53D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7548, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000038790 0.000028369 0.000024776 2 6 -0.000061657 -0.000094600 -0.000109048 3 1 0.000005326 -0.000022364 0.000005020 4 1 0.000016384 -0.000057073 0.000015551 5 6 -0.000310583 0.000024273 0.000388333 6 1 -0.000000861 0.000018770 -0.000055951 7 6 0.000111534 0.000027570 -0.000169072 8 1 0.000039783 0.000218383 -0.000007775 9 6 0.000070648 -0.000048968 0.000195064 10 1 -0.000002702 0.000297664 -0.000120882 11 6 0.000093327 -0.000112530 0.000017731 12 1 0.000012230 0.000009551 -0.000027655 13 1 0.000030585 -0.000031537 0.000055644 14 1 -0.000033455 -0.000065373 -0.000053105 15 8 -0.000137723 0.000754809 -0.000491947 16 8 0.000456722 -0.000718650 0.000516469 17 1 -0.000249723 -0.000136323 -0.000250856 18 8 -0.000074918 0.000269822 -0.000541130 19 8 0.000229277 -0.000194423 0.000667626 20 1 -0.000155401 -0.000167371 -0.000058792 ------------------------------------------------------------------- Cartesian Forces: Max 0.000754809 RMS 0.000241118 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000917006 RMS 0.000163100 Search for a local minimum. Step number 7 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 DE= -1.44D-04 DEPred=-1.23D-04 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 8.25D-02 DXNew= 2.1213D-01 2.4758D-01 Trust test= 1.17D+00 RLast= 8.25D-02 DXMaxT set to 2.12D-01 ITU= 1 0 -1 0 -1 1 0 Eigenvalues --- 0.00348 0.00390 0.00492 0.00594 0.00867 Eigenvalues --- 0.00878 0.00948 0.01531 0.02948 0.04379 Eigenvalues --- 0.04462 0.05159 0.05318 0.05612 0.05697 Eigenvalues --- 0.07113 0.07218 0.07818 0.08525 0.15721 Eigenvalues --- 0.15836 0.15967 0.16000 0.16000 0.16001 Eigenvalues --- 0.16002 0.16032 0.16419 0.17132 0.19251 Eigenvalues --- 0.20150 0.21670 0.24308 0.25057 0.27395 Eigenvalues --- 0.29582 0.30871 0.33168 0.33281 0.33605 Eigenvalues --- 0.33705 0.33941 0.34075 0.34116 0.34256 Eigenvalues --- 0.34314 0.34586 0.35235 0.35786 0.37330 Eigenvalues --- 0.38987 0.42140 0.51687 0.52709 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda=-6.17593436D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.94167 -0.06435 0.03283 0.08985 Iteration 1 RMS(Cart)= 0.01056947 RMS(Int)= 0.00008803 Iteration 2 RMS(Cart)= 0.00009559 RMS(Int)= 0.00000026 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05754 0.00005 -0.00008 0.00044 0.00037 2.05790 R2 2.06137 -0.00001 -0.00017 0.00038 0.00022 2.06158 R3 2.05554 0.00000 -0.00015 0.00040 0.00025 2.05579 R4 2.86897 -0.00015 -0.00036 -0.00007 -0.00042 2.86854 R5 2.06404 -0.00006 -0.00026 0.00041 0.00015 2.06418 R6 2.89336 -0.00032 -0.00086 0.00050 -0.00037 2.89299 R7 2.68284 0.00020 0.00014 0.00046 0.00060 2.68345 R8 2.07141 0.00007 -0.00017 0.00064 0.00047 2.07187 R9 2.80045 -0.00010 -0.00087 0.00107 0.00020 2.80065 R10 2.73981 0.00008 0.00068 -0.00102 -0.00035 2.73946 R11 2.04602 -0.00005 -0.00016 0.00028 0.00011 2.04613 R12 2.80239 -0.00006 -0.00037 0.00050 0.00013 2.80252 R13 2.06063 0.00003 -0.00014 0.00049 0.00035 2.06098 R14 2.06248 -0.00003 -0.00012 0.00028 0.00016 2.06263 R15 2.07480 0.00006 -0.00021 0.00066 0.00045 2.07525 R16 2.68158 0.00092 0.00096 0.00109 0.00204 2.68362 R17 1.82540 0.00036 -0.00002 0.00100 0.00098 1.82638 R18 2.69569 0.00070 0.00118 0.00043 0.00161 2.69730 R19 1.81808 0.00021 -0.00023 0.00113 0.00090 1.81898 A1 1.89031 0.00000 0.00012 0.00006 0.00018 1.89049 A2 1.90030 0.00002 0.00014 -0.00003 0.00012 1.90042 A3 1.93322 0.00004 -0.00012 0.00022 0.00010 1.93331 A4 1.89333 0.00004 0.00016 -0.00005 0.00011 1.89344 A5 1.92830 -0.00002 -0.00004 0.00012 0.00008 1.92839 A6 1.91756 -0.00009 -0.00026 -0.00032 -0.00057 1.91698 A7 1.93538 0.00000 0.00024 0.00031 0.00055 1.93593 A8 1.94351 0.00007 0.00003 -0.00016 -0.00012 1.94339 A9 1.84642 0.00008 0.00008 -0.00045 -0.00037 1.84606 A10 1.91833 -0.00001 0.00017 0.00003 0.00019 1.91852 A11 1.89361 0.00003 -0.00003 0.00069 0.00067 1.89427 A12 1.92489 -0.00018 -0.00051 -0.00042 -0.00093 1.92396 A13 1.88232 0.00005 0.00042 0.00027 0.00069 1.88301 A14 1.99542 0.00003 0.00005 -0.00071 -0.00066 1.99476 A15 1.94443 -0.00022 -0.00078 0.00021 -0.00058 1.94385 A16 1.92909 -0.00005 0.00055 -0.00052 0.00002 1.92911 A17 1.74092 0.00008 -0.00011 0.00102 0.00091 1.74182 A18 1.95363 0.00011 -0.00009 -0.00004 -0.00012 1.95351 A19 2.06854 0.00017 -0.00013 0.00132 0.00119 2.06973 A20 2.12191 -0.00026 0.00023 -0.00162 -0.00140 2.12051 A21 2.07631 0.00010 -0.00005 0.00063 0.00058 2.07689 A22 1.94775 -0.00002 0.00003 -0.00014 -0.00011 1.94763 A23 1.94591 -0.00006 -0.00023 -0.00009 -0.00032 1.94558 A24 1.95093 0.00007 -0.00022 0.00082 0.00060 1.95153 A25 1.89653 0.00004 0.00002 0.00021 0.00023 1.89676 A26 1.86543 -0.00003 0.00023 -0.00062 -0.00039 1.86504 A27 1.85276 0.00000 0.00020 -0.00020 -0.00001 1.85275 A28 1.91744 -0.00019 -0.00091 -0.00032 -0.00123 1.91621 A29 1.78091 -0.00019 -0.00108 -0.00116 -0.00223 1.77867 A30 1.90237 0.00016 -0.00112 0.00126 0.00014 1.90251 A31 1.77209 -0.00001 -0.00161 0.00098 -0.00063 1.77146 D1 -1.09513 0.00002 0.00019 -0.00115 -0.00096 -1.09609 D2 1.04685 0.00006 0.00060 -0.00100 -0.00040 1.04645 D3 3.13835 -0.00006 0.00005 -0.00187 -0.00182 3.13653 D4 3.09338 0.00000 0.00015 -0.00144 -0.00130 3.09208 D5 -1.04782 0.00004 0.00055 -0.00130 -0.00074 -1.04856 D6 1.04368 -0.00008 0.00001 -0.00217 -0.00216 1.04152 D7 1.00501 0.00002 0.00013 -0.00125 -0.00112 1.00389 D8 -3.13619 0.00005 0.00053 -0.00111 -0.00057 -3.13676 D9 -1.04469 -0.00007 -0.00001 -0.00198 -0.00199 -1.04668 D10 1.08055 -0.00002 -0.00104 0.00085 -0.00019 1.08036 D11 -1.07249 -0.00001 -0.00210 0.00181 -0.00029 -1.07278 D12 2.97421 0.00000 -0.00133 0.00229 0.00096 2.97517 D13 -3.05089 0.00002 -0.00060 0.00116 0.00056 -3.05032 D14 1.07926 0.00003 -0.00166 0.00212 0.00047 1.07972 D15 -1.15722 0.00004 -0.00088 0.00260 0.00171 -1.15551 D16 -0.96383 -0.00005 -0.00085 0.00177 0.00093 -0.96291 D17 -3.11688 -0.00004 -0.00190 0.00273 0.00083 -3.11605 D18 0.92983 -0.00004 -0.00113 0.00321 0.00208 0.93190 D19 2.68252 0.00013 0.00184 0.00441 0.00625 2.68877 D20 0.60497 0.00007 0.00153 0.00394 0.00547 0.61043 D21 -1.49699 0.00016 0.00165 0.00372 0.00537 -1.49162 D22 -0.43637 0.00021 -0.00335 0.02297 0.01962 -0.41676 D23 2.90099 0.00019 -0.00359 0.02092 0.01733 2.91832 D24 -2.56399 0.00016 -0.00435 0.02353 0.01917 -2.54482 D25 0.77337 0.00015 -0.00459 0.02148 0.01689 0.79025 D26 1.79543 0.00003 -0.00448 0.02261 0.01813 1.81356 D27 -1.15040 0.00002 -0.00472 0.02057 0.01585 -1.13455 D28 1.24539 -0.00009 -0.00231 -0.00279 -0.00510 1.24029 D29 -3.05397 -0.00007 -0.00217 -0.00189 -0.00407 -3.05803 D30 -1.01332 -0.00004 -0.00164 -0.00196 -0.00360 -1.01692 D31 -0.43778 -0.00002 0.00122 -0.00555 -0.00433 -0.44211 D32 -2.56219 -0.00002 0.00133 -0.00566 -0.00433 -2.56651 D33 1.65029 -0.00003 0.00139 -0.00588 -0.00450 1.64579 D34 2.90043 -0.00005 0.00098 -0.00768 -0.00670 2.89373 D35 0.77602 -0.00004 0.00110 -0.00779 -0.00669 0.76933 D36 -1.29469 -0.00005 0.00115 -0.00801 -0.00686 -1.30155 D37 1.34317 0.00011 0.00201 -0.00219 -0.00018 1.34299 D38 1.82635 0.00020 0.00636 0.02471 0.03107 1.85742 Item Value Threshold Converged? Maximum Force 0.000917 0.000450 NO RMS Force 0.000163 0.000300 YES Maximum Displacement 0.049960 0.001800 NO RMS Displacement 0.010569 0.001200 NO Predicted change in Energy=-1.646399D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.021092 2.622057 0.860789 2 6 0 0.833521 2.238867 0.305168 3 1 0 0.783226 2.628220 -0.712689 4 1 0 1.747410 2.603503 0.769204 5 6 0 0.831662 0.720941 0.294088 6 1 0 0.932234 0.323375 1.306503 7 6 0 -0.438630 0.169951 -0.358934 8 1 0 -0.457887 0.512718 -1.400187 9 6 0 -1.693086 0.545484 0.335156 10 1 0 -1.646758 0.802941 1.385845 11 6 0 -3.019005 0.344145 -0.297914 12 1 0 -2.947357 0.337953 -1.386163 13 1 0 -3.726553 1.119498 0.001375 14 1 0 -3.470999 -0.612275 -0.003044 15 8 0 1.975034 0.339053 -0.456454 16 8 0 2.407296 -0.951486 -0.051023 17 1 0 1.763209 -1.524123 -0.488419 18 8 0 -0.345243 -1.260937 -0.571904 19 8 0 -0.418689 -1.924448 0.689718 20 1 0 -1.305888 -2.296583 0.659419 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088996 0.000000 3 H 1.767144 1.090943 0.000000 4 H 1.770969 1.087879 1.768125 0.000000 5 C 2.159301 1.517968 2.157234 2.146712 0.000000 6 H 2.528128 2.163684 3.067841 2.480360 1.092318 7 C 2.770359 2.517899 2.767880 3.460295 1.530905 8 H 3.122837 2.748738 2.547226 3.733761 2.139360 9 C 2.717353 3.041741 3.401160 4.032475 2.531171 10 H 2.495527 3.062928 3.693279 3.891355 2.709469 11 C 3.939411 4.335394 4.454885 5.381650 3.914087 12 H 4.339233 4.557314 4.429010 5.640847 4.153421 13 H 4.089830 4.705268 4.808766 5.723294 4.584959 14 H 4.807178 5.172320 5.394704 6.178138 4.514271 15 O 3.306320 2.343590 2.593520 2.584915 1.420018 16 O 4.415731 3.575192 3.986188 3.707583 2.323518 17 H 4.711146 3.956539 4.272308 4.314993 2.553509 18 O 4.151545 3.795704 4.052012 4.594743 2.462293 19 O 4.567061 4.364527 4.913056 5.020024 2.952623 20 H 5.087658 5.027213 5.522749 5.774559 3.715917 6 7 8 9 10 6 H 0.000000 7 C 2.162519 0.000000 8 H 3.048682 1.096389 0.000000 9 C 2.808052 1.482042 2.130306 0.000000 10 H 2.624401 2.214612 3.042962 1.082764 0.000000 11 C 4.264608 2.586968 2.793341 1.483029 2.220045 12 H 4.722488 2.716088 2.495636 2.139907 3.097063 13 H 4.903210 3.441206 3.607871 2.139132 2.518435 14 H 4.688157 3.151792 3.506631 2.148431 2.694384 15 O 2.048340 2.421545 2.615320 3.758240 4.089821 16 O 2.375701 3.074365 3.489042 4.382144 4.645208 17 H 2.706569 2.781141 3.148541 4.111876 4.533869 18 O 2.769550 1.449661 1.960764 2.429526 3.128309 19 O 2.694091 2.342343 3.210766 2.801851 3.071058 20 H 3.506008 2.805881 3.585144 2.886593 3.201708 11 12 13 14 15 11 C 0.000000 12 H 1.090623 0.000000 13 H 1.091499 1.772913 0.000000 14 H 1.098173 1.757883 1.750533 0.000000 15 O 4.996558 5.009420 5.772936 5.547060 0.000000 16 O 5.584296 5.667235 6.474243 5.888269 1.420111 17 H 5.137732 5.144191 6.112783 5.335165 1.875451 18 O 3.130553 3.160769 4.174731 3.242640 2.820812 19 O 3.589370 3.977675 4.547679 3.393864 3.488130 20 H 3.290091 3.717473 4.238190 2.821960 4.353872 16 17 18 19 20 16 O 0.000000 17 H 0.966477 0.000000 18 O 2.818430 2.126454 0.000000 19 O 3.079211 2.511761 1.427351 0.000000 20 H 4.012698 3.366538 1.873915 0.962562 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 0.042528 2.633788 0.818913 2 6 0 0.888796 2.220872 0.271882 3 1 0 0.848820 2.592524 -0.753025 4 1 0 1.810249 2.572813 0.730732 5 6 0 0.851935 0.703444 0.288620 6 1 0 0.941993 0.322323 1.308324 7 6 0 -0.429878 0.169970 -0.356383 8 1 0 -0.439869 0.493913 -1.403775 9 6 0 -1.676240 0.586990 0.328544 10 1 0 -1.625351 0.862560 1.374417 11 6 0 -3.005626 0.404663 -0.303014 12 1 0 -2.932723 0.376841 -1.390842 13 1 0 -3.695487 1.201478 -0.019206 14 1 0 -3.479946 -0.535512 0.008555 15 8 0 1.987169 0.281596 -0.452824 16 8 0 2.389017 -1.010898 -0.023065 17 1 0 1.732461 -1.576478 -0.451003 18 8 0 -0.369248 -1.266358 -0.542932 19 8 0 -0.459621 -1.904723 0.730510 20 1 0 -1.355129 -2.256811 0.705507 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1418190 1.2579266 0.8820032 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 508.5676070095 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 508.5559054464 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.91D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-15-p131.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000834 -0.000111 0.001430 Ang= 0.19 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.836038546 A.U. after 11 cycles NFock= 11 Conv=0.73D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7548, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000109670 0.000009724 -0.000054421 2 6 -0.000002296 0.000066540 -0.000000311 3 1 0.000000088 -0.000054660 0.000087500 4 1 -0.000068140 -0.000020426 -0.000029210 5 6 -0.000168888 -0.000005256 -0.000048828 6 1 0.000014484 0.000040858 -0.000137995 7 6 -0.000163058 -0.000034070 0.000407627 8 1 0.000094729 0.000053336 0.000072048 9 6 -0.000022749 -0.000105863 0.000089727 10 1 -0.000018032 0.000171719 -0.000205191 11 6 -0.000004315 -0.000114609 0.000062400 12 1 0.000010043 0.000025586 0.000063374 13 1 0.000066028 -0.000087064 -0.000002553 14 1 0.000091801 0.000049381 -0.000050845 15 8 -0.000009717 0.000356034 -0.000013686 16 8 0.000040346 -0.000416851 -0.000044036 17 1 0.000191746 0.000007754 0.000112265 18 8 -0.000175991 0.000030402 -0.000605327 19 8 -0.000261558 -0.000184496 0.000408550 20 1 0.000275808 0.000211961 -0.000111089 ------------------------------------------------------------------- Cartesian Forces: Max 0.000605327 RMS 0.000162920 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000464533 RMS 0.000126819 Search for a local minimum. Step number 8 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 DE= -1.87D-05 DEPred=-1.65D-05 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 5.73D-02 DXNew= 3.5676D-01 1.7192D-01 Trust test= 1.14D+00 RLast= 5.73D-02 DXMaxT set to 2.12D-01 ITU= 1 1 0 -1 0 -1 1 0 Eigenvalues --- 0.00209 0.00372 0.00394 0.00630 0.00867 Eigenvalues --- 0.00872 0.00961 0.01633 0.02944 0.04374 Eigenvalues --- 0.04547 0.05164 0.05532 0.05611 0.05703 Eigenvalues --- 0.07115 0.07216 0.07879 0.08510 0.15401 Eigenvalues --- 0.15728 0.15976 0.16000 0.16000 0.16001 Eigenvalues --- 0.16021 0.16087 0.17002 0.17207 0.19433 Eigenvalues --- 0.20485 0.21511 0.23357 0.24341 0.28377 Eigenvalues --- 0.30067 0.32232 0.33150 0.33320 0.33597 Eigenvalues --- 0.33910 0.34070 0.34093 0.34144 0.34269 Eigenvalues --- 0.34370 0.34886 0.35282 0.37247 0.37518 Eigenvalues --- 0.39245 0.43016 0.52048 0.58715 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-3.87218950D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.38059 -0.03175 -0.13599 -0.10723 -0.10561 Iteration 1 RMS(Cart)= 0.02572720 RMS(Int)= 0.00023912 Iteration 2 RMS(Cart)= 0.00036963 RMS(Int)= 0.00000078 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000078 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05790 -0.00011 0.00051 -0.00031 0.00019 2.05810 R2 2.06158 -0.00010 0.00054 -0.00033 0.00020 2.06179 R3 2.05579 -0.00008 0.00053 -0.00024 0.00029 2.05609 R4 2.86854 0.00000 0.00035 -0.00050 -0.00016 2.86839 R5 2.06418 -0.00014 0.00060 -0.00045 0.00015 2.06433 R6 2.89299 0.00003 0.00077 -0.00032 0.00045 2.89344 R7 2.68345 0.00016 0.00035 0.00037 0.00072 2.68417 R8 2.07187 -0.00005 0.00062 0.00010 0.00071 2.07259 R9 2.80065 -0.00014 0.00115 -0.00021 0.00093 2.80159 R10 2.73946 -0.00002 -0.00085 -0.00142 -0.00227 2.73719 R11 2.04613 -0.00016 0.00048 -0.00064 -0.00015 2.04598 R12 2.80252 -0.00016 0.00070 -0.00072 -0.00002 2.80250 R13 2.06098 -0.00006 0.00059 -0.00010 0.00049 2.06147 R14 2.06263 -0.00010 0.00048 -0.00046 0.00001 2.06265 R15 2.07525 -0.00010 0.00070 -0.00014 0.00055 2.07580 R16 2.68362 0.00046 0.00048 0.00181 0.00230 2.68592 R17 1.82638 -0.00018 0.00103 -0.00006 0.00097 1.82735 R18 2.69730 0.00025 0.00027 0.00048 0.00074 2.69804 R19 1.81898 -0.00033 0.00121 -0.00041 0.00080 1.81978 A1 1.89049 -0.00001 0.00000 0.00007 0.00007 1.89055 A2 1.90042 -0.00004 -0.00004 -0.00017 -0.00021 1.90020 A3 1.93331 0.00008 0.00009 0.00093 0.00102 1.93434 A4 1.89344 0.00001 -0.00014 0.00002 -0.00012 1.89332 A5 1.92839 -0.00004 0.00024 -0.00042 -0.00019 1.92820 A6 1.91698 0.00000 -0.00016 -0.00043 -0.00058 1.91640 A7 1.93593 0.00004 0.00031 0.00038 0.00069 1.93662 A8 1.94339 -0.00005 0.00042 -0.00014 0.00028 1.94367 A9 1.84606 -0.00013 -0.00038 -0.00106 -0.00144 1.84461 A10 1.91852 -0.00001 0.00001 0.00016 0.00017 1.91869 A11 1.89427 -0.00005 0.00052 -0.00024 0.00028 1.89455 A12 1.92396 0.00020 -0.00091 0.00087 -0.00004 1.92392 A13 1.88301 -0.00012 0.00063 -0.00096 -0.00033 1.88267 A14 1.99476 0.00008 -0.00037 0.00043 0.00006 1.99482 A15 1.94385 0.00022 -0.00033 0.00150 0.00117 1.94502 A16 1.92911 0.00005 0.00013 -0.00010 0.00003 1.92914 A17 1.74182 -0.00004 0.00009 -0.00017 -0.00007 1.74175 A18 1.95351 -0.00021 -0.00003 -0.00082 -0.00086 1.95265 A19 2.06973 0.00012 0.00084 0.00180 0.00264 2.07238 A20 2.12051 -0.00017 -0.00099 -0.00258 -0.00357 2.11694 A21 2.07689 0.00005 0.00027 0.00072 0.00099 2.07788 A22 1.94763 -0.00002 0.00002 -0.00041 -0.00039 1.94724 A23 1.94558 0.00001 -0.00003 -0.00002 -0.00004 1.94554 A24 1.95153 -0.00004 0.00055 0.00011 0.00066 1.95219 A25 1.89676 0.00001 0.00005 0.00044 0.00049 1.89725 A26 1.86504 0.00002 -0.00045 -0.00042 -0.00087 1.86417 A27 1.85275 0.00003 -0.00017 0.00033 0.00016 1.85291 A28 1.91621 0.00035 -0.00107 0.00105 -0.00003 1.91618 A29 1.77867 0.00023 -0.00161 0.00082 -0.00080 1.77788 A30 1.90251 -0.00037 -0.00018 -0.00137 -0.00155 1.90096 A31 1.77146 -0.00027 -0.00036 -0.00176 -0.00212 1.76934 D1 -1.09609 -0.00003 -0.00077 -0.00040 -0.00117 -1.09726 D2 1.04645 -0.00005 -0.00024 -0.00002 -0.00026 1.04619 D3 3.13653 0.00008 -0.00133 0.00031 -0.00103 3.13550 D4 3.09208 -0.00004 -0.00099 -0.00081 -0.00180 3.09028 D5 -1.04856 -0.00005 -0.00045 -0.00043 -0.00089 -1.04945 D6 1.04152 0.00007 -0.00155 -0.00011 -0.00166 1.03986 D7 1.00389 -0.00002 -0.00087 -0.00029 -0.00116 1.00273 D8 -3.13676 -0.00004 -0.00033 0.00008 -0.00025 -3.13701 D9 -1.04668 0.00009 -0.00143 0.00041 -0.00102 -1.04770 D10 1.08036 -0.00003 -0.00080 -0.00972 -0.01052 1.06984 D11 -1.07278 -0.00006 -0.00118 -0.00917 -0.01034 -1.08312 D12 2.97517 -0.00003 -0.00052 -0.00971 -0.01023 2.96494 D13 -3.05032 -0.00002 -0.00010 -0.00923 -0.00932 -3.05964 D14 1.07972 -0.00005 -0.00048 -0.00867 -0.00914 1.07058 D15 -1.15551 -0.00002 0.00019 -0.00921 -0.00903 -1.16454 D16 -0.96291 0.00005 -0.00001 -0.00887 -0.00889 -0.97179 D17 -3.11605 0.00002 -0.00039 -0.00832 -0.00871 -3.12475 D18 0.93190 0.00004 0.00027 -0.00886 -0.00860 0.92331 D19 2.68877 -0.00008 0.00508 -0.00166 0.00343 2.69219 D20 0.61043 -0.00003 0.00465 -0.00140 0.00326 0.61369 D21 -1.49162 -0.00011 0.00486 -0.00198 0.00289 -1.48873 D22 -0.41676 0.00001 0.01407 0.03113 0.04520 -0.37156 D23 2.91832 0.00003 0.01337 0.03136 0.04473 2.96305 D24 -2.54482 0.00007 0.01342 0.03216 0.04558 -2.49924 D25 0.79025 0.00009 0.01272 0.03238 0.04511 0.83536 D26 1.81356 0.00020 0.01325 0.03287 0.04612 1.85968 D27 -1.13455 0.00022 0.01256 0.03309 0.04565 -1.08890 D28 1.24029 0.00011 -0.00036 0.00345 0.00309 1.24338 D29 -3.05803 0.00003 0.00028 0.00282 0.00310 -3.05494 D30 -1.01692 -0.00001 0.00046 0.00229 0.00274 -1.01417 D31 -0.44211 -0.00003 -0.00363 -0.01036 -0.01399 -0.45610 D32 -2.56651 -0.00004 -0.00368 -0.01063 -0.01431 -2.58082 D33 1.64579 -0.00005 -0.00381 -0.01111 -0.01492 1.63087 D34 2.89373 -0.00002 -0.00439 -0.01025 -0.01464 2.87910 D35 0.76933 -0.00003 -0.00444 -0.01051 -0.01496 0.75438 D36 -1.30155 -0.00004 -0.00457 -0.01100 -0.01557 -1.31712 D37 1.34299 0.00004 0.00046 0.01099 0.01145 1.35443 D38 1.85742 -0.00006 -0.00029 0.00356 0.00327 1.86069 Item Value Threshold Converged? Maximum Force 0.000465 0.000450 NO RMS Force 0.000127 0.000300 YES Maximum Displacement 0.092623 0.001800 NO RMS Displacement 0.025748 0.001200 NO Predicted change in Energy=-1.867049D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.005872 2.635524 0.857309 2 6 0 0.848556 2.242675 0.307984 3 1 0 0.809445 2.631329 -0.710747 4 1 0 1.763008 2.598587 0.778006 5 6 0 0.832456 0.724907 0.298283 6 1 0 0.923597 0.326661 1.311409 7 6 0 -0.438768 0.184784 -0.362515 8 1 0 -0.453235 0.535885 -1.401464 9 6 0 -1.693861 0.561135 0.331036 10 1 0 -1.645875 0.851955 1.372827 11 6 0 -3.019106 0.317209 -0.288295 12 1 0 -2.954645 0.293092 -1.377005 13 1 0 -3.742728 1.080815 0.002671 14 1 0 -3.446482 -0.644661 0.026003 15 8 0 1.977253 0.333403 -0.445829 16 8 0 2.394186 -0.963552 -0.040561 17 1 0 1.753177 -1.528849 -0.492906 18 8 0 -0.353223 -1.243718 -0.586325 19 8 0 -0.438283 -1.915115 0.670832 20 1 0 -1.327196 -2.283211 0.629818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089099 0.000000 3 H 1.767359 1.091052 0.000000 4 H 1.771043 1.088034 1.768259 0.000000 5 C 2.160037 1.517885 2.157108 2.146332 0.000000 6 H 2.530014 2.164164 3.068166 2.480076 1.092397 7 C 2.771551 2.518271 2.768553 3.460499 1.531143 8 H 3.116195 2.744085 2.542112 3.730491 2.139596 9 C 2.725685 3.048277 3.411386 4.037442 2.531832 10 H 2.477193 3.047979 3.679136 3.876212 2.704239 11 C 3.970714 4.361397 4.493487 5.404656 3.917247 12 H 4.378859 4.593952 4.481029 5.675882 4.163555 13 H 4.136619 4.745843 4.861619 5.763498 4.598518 14 H 4.825814 5.183008 5.421054 6.182472 4.501018 15 O 3.306163 2.342543 2.591220 2.583550 1.420401 16 O 4.418121 3.576359 3.985438 3.709080 2.324803 17 H 4.717980 3.960322 4.271435 4.318685 2.559906 18 O 4.153703 3.794602 4.047625 4.593816 2.462489 19 O 4.574939 4.367474 4.912813 5.023014 2.953520 20 H 5.098195 5.032009 5.524042 5.779556 3.717900 6 7 8 9 10 6 H 0.000000 7 C 2.162913 0.000000 8 H 3.049447 1.096767 0.000000 9 C 2.804853 1.482536 2.131044 0.000000 10 H 2.623336 2.216672 3.036277 1.082685 0.000000 11 C 4.254886 2.584800 2.805470 1.483019 2.220596 12 H 4.719053 2.714877 2.513284 2.139820 3.096253 13 H 4.904706 3.442729 3.617915 2.139100 2.515253 14 H 4.657610 3.144084 3.520068 2.149109 2.701108 15 O 2.048932 2.422022 2.619449 3.759317 4.086987 16 O 2.378046 3.073754 3.494020 4.378914 4.649282 17 H 2.717843 2.785348 3.155449 4.114485 4.550026 18 O 2.774484 1.448457 1.959960 2.428242 3.146597 19 O 2.700114 2.340380 3.209678 2.797097 3.099637 20 H 3.513127 2.804465 3.582906 2.883404 3.237728 11 12 13 14 15 11 C 0.000000 12 H 1.090883 0.000000 13 H 1.091506 1.773440 0.000000 14 H 1.098466 1.757759 1.750878 0.000000 15 O 4.998869 5.019196 5.786015 5.531378 0.000000 16 O 5.568255 5.654665 6.468619 5.849746 1.421326 17 H 5.120985 5.124909 6.104173 5.299765 1.876275 18 O 3.103586 3.123196 4.152002 3.209683 2.817476 19 O 3.544551 3.924524 4.510143 3.328531 3.483903 20 H 3.235379 3.648735 4.188649 2.746054 4.350065 16 17 18 19 20 16 O 0.000000 17 H 0.966990 0.000000 18 O 2.815069 2.127663 0.000000 19 O 3.071552 2.511172 1.427744 0.000000 20 H 4.004946 3.364264 1.873011 0.962986 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 0.092716 2.649963 0.796998 2 6 0 0.932787 2.213874 0.258255 3 1 0 0.906776 2.577620 -0.770048 4 1 0 1.859220 2.549692 0.719520 5 6 0 0.864049 0.697822 0.287141 6 1 0 0.941724 0.322545 1.310110 7 6 0 -0.425407 0.185486 -0.360327 8 1 0 -0.428099 0.510346 -1.407875 9 6 0 -1.666415 0.622657 0.322820 10 1 0 -1.607958 0.938034 1.356903 11 6 0 -2.999569 0.409172 -0.290752 12 1 0 -2.936415 0.355158 -1.378466 13 1 0 -3.696155 1.204569 -0.019647 14 1 0 -3.459925 -0.528993 0.047693 15 8 0 1.994283 0.248053 -0.446220 16 8 0 2.366141 -1.051857 -0.007903 17 1 0 1.705731 -1.605901 -0.446040 18 8 0 -0.389549 -1.250352 -0.547702 19 8 0 -0.497347 -1.886210 0.726078 20 1 0 -1.398508 -2.224177 0.694006 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1509705 1.2591688 0.8828467 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 508.7990108032 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 508.7872781769 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.95D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-15-p131.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999974 0.002355 0.000167 0.006847 Ang= 0.83 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.836061344 A.U. after 13 cycles NFock= 13 Conv=0.40D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7548, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000167721 -0.000035675 -0.000102792 2 6 0.000010078 0.000187252 0.000093412 3 1 -0.000007386 -0.000092226 0.000163886 4 1 -0.000171139 -0.000018931 -0.000064086 5 6 -0.000013564 -0.000257129 -0.000307519 6 1 0.000031798 0.000056346 -0.000218821 7 6 -0.000177699 0.000244642 0.000503653 8 1 0.000085226 0.000031511 0.000094116 9 6 0.000093454 -0.000133468 -0.000110261 10 1 0.000005188 0.000062658 -0.000238003 11 6 -0.000132860 -0.000003627 0.000016801 12 1 -0.000001620 0.000033410 0.000181373 13 1 0.000113506 -0.000169906 -0.000054477 14 1 0.000147862 0.000151933 -0.000047635 15 8 0.000108772 -0.000187964 0.000300912 16 8 -0.000468717 -0.000004372 -0.000547854 17 1 0.000408587 0.000317289 0.000469468 18 8 -0.000093604 0.000019146 -0.000344534 19 8 -0.000800677 -0.000455642 0.000107801 20 1 0.000695071 0.000254753 0.000104562 ------------------------------------------------------------------- Cartesian Forces: Max 0.000800677 RMS 0.000247119 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000743928 RMS 0.000161617 Search for a local minimum. Step number 9 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 DE= -2.28D-05 DEPred=-1.87D-05 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 1.21D-01 DXNew= 3.5676D-01 3.6417D-01 Trust test= 1.22D+00 RLast= 1.21D-01 DXMaxT set to 3.57D-01 ITU= 1 1 1 0 -1 0 -1 1 0 Eigenvalues --- 0.00113 0.00377 0.00401 0.00642 0.00868 Eigenvalues --- 0.00908 0.00962 0.01599 0.03003 0.04370 Eigenvalues --- 0.04584 0.05172 0.05601 0.05636 0.05714 Eigenvalues --- 0.07119 0.07211 0.07861 0.08524 0.15724 Eigenvalues --- 0.15931 0.15983 0.16000 0.16000 0.16037 Eigenvalues --- 0.16071 0.16337 0.16940 0.17138 0.19449 Eigenvalues --- 0.20483 0.21625 0.24387 0.24757 0.28277 Eigenvalues --- 0.30222 0.31376 0.33188 0.33324 0.33593 Eigenvalues --- 0.33837 0.33982 0.34079 0.34121 0.34263 Eigenvalues --- 0.34344 0.34895 0.35575 0.36804 0.39271 Eigenvalues --- 0.39671 0.43165 0.52086 0.61727 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-4.08683481D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.52492 -0.39845 -0.32753 0.14304 0.05803 Iteration 1 RMS(Cart)= 0.02605788 RMS(Int)= 0.00028269 Iteration 2 RMS(Cart)= 0.00045449 RMS(Int)= 0.00000041 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000040 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05810 -0.00020 -0.00006 -0.00034 -0.00040 2.05770 R2 2.06179 -0.00019 -0.00006 -0.00026 -0.00032 2.06147 R3 2.05609 -0.00018 -0.00001 -0.00027 -0.00027 2.05581 R4 2.86839 0.00004 -0.00020 0.00063 0.00043 2.86881 R5 2.06433 -0.00022 -0.00008 -0.00029 -0.00037 2.06396 R6 2.89344 -0.00005 0.00023 -0.00026 -0.00003 2.89341 R7 2.68417 -0.00011 0.00024 -0.00052 -0.00028 2.68389 R8 2.07259 -0.00008 0.00026 0.00027 0.00053 2.07312 R9 2.80159 -0.00033 0.00047 -0.00031 0.00015 2.80174 R10 2.73719 0.00019 -0.00128 -0.00062 -0.00190 2.73529 R11 2.04598 -0.00021 -0.00026 -0.00040 -0.00066 2.04532 R12 2.80250 -0.00015 -0.00016 -0.00009 -0.00025 2.80225 R13 2.06147 -0.00018 0.00008 -0.00018 -0.00011 2.06136 R14 2.06265 -0.00021 -0.00018 -0.00045 -0.00063 2.06201 R15 2.07580 -0.00020 0.00014 -0.00022 -0.00008 2.07572 R16 2.68592 -0.00033 0.00088 -0.00130 -0.00042 2.68550 R17 1.82735 -0.00068 0.00017 -0.00077 -0.00060 1.82675 R18 2.69804 0.00029 -0.00015 0.00094 0.00079 2.69884 R19 1.81978 -0.00074 0.00008 -0.00090 -0.00081 1.81897 A1 1.89055 -0.00001 0.00000 -0.00024 -0.00024 1.89031 A2 1.90020 -0.00005 -0.00016 -0.00037 -0.00053 1.89968 A3 1.93434 0.00005 0.00062 0.00073 0.00135 1.93568 A4 1.89332 0.00000 -0.00006 -0.00006 -0.00012 1.89320 A5 1.92820 -0.00006 -0.00021 -0.00042 -0.00063 1.92757 A6 1.91640 0.00006 -0.00021 0.00035 0.00014 1.91654 A7 1.93662 0.00003 0.00017 0.00008 0.00025 1.93687 A8 1.94367 -0.00016 -0.00020 0.00069 0.00049 1.94416 A9 1.84461 -0.00004 -0.00066 0.00042 -0.00024 1.84437 A10 1.91869 0.00004 0.00001 -0.00018 -0.00018 1.91852 A11 1.89455 -0.00008 0.00003 -0.00058 -0.00055 1.89401 A12 1.92392 0.00021 0.00065 -0.00044 0.00021 1.92413 A13 1.88267 -0.00014 -0.00071 -0.00095 -0.00166 1.88101 A14 1.99482 0.00006 0.00001 0.00100 0.00102 1.99583 A15 1.94502 0.00026 0.00124 0.00055 0.00178 1.94680 A16 1.92914 0.00003 -0.00053 0.00001 -0.00052 1.92861 A17 1.74175 -0.00003 0.00036 -0.00077 -0.00041 1.74134 A18 1.95265 -0.00020 -0.00038 -0.00012 -0.00050 1.95215 A19 2.07238 0.00000 0.00137 0.00089 0.00226 2.07463 A20 2.11694 -0.00002 -0.00191 -0.00135 -0.00326 2.11368 A21 2.07788 0.00001 0.00060 0.00030 0.00090 2.07878 A22 1.94724 -0.00001 -0.00029 -0.00013 -0.00042 1.94682 A23 1.94554 0.00007 0.00006 0.00065 0.00071 1.94625 A24 1.95219 -0.00010 0.00037 -0.00053 -0.00016 1.95202 A25 1.89725 -0.00001 0.00030 0.00016 0.00046 1.89771 A26 1.86417 0.00004 -0.00048 -0.00030 -0.00078 1.86339 A27 1.85291 0.00002 0.00004 0.00013 0.00017 1.85308 A28 1.91618 0.00004 0.00103 -0.00160 -0.00057 1.91561 A29 1.77788 0.00019 0.00079 -0.00007 0.00073 1.77860 A30 1.90096 0.00015 0.00034 -0.00011 0.00023 1.90119 A31 1.76934 0.00014 0.00027 0.00052 0.00079 1.77013 D1 -1.09726 -0.00003 -0.00058 -0.00166 -0.00224 -1.09950 D2 1.04619 -0.00007 -0.00060 -0.00135 -0.00195 1.04424 D3 3.13550 0.00008 -0.00033 -0.00125 -0.00158 3.13392 D4 3.09028 -0.00002 -0.00086 -0.00155 -0.00240 3.08788 D5 -1.04945 -0.00006 -0.00087 -0.00124 -0.00211 -1.05156 D6 1.03986 0.00009 -0.00060 -0.00114 -0.00174 1.03812 D7 1.00273 -0.00002 -0.00052 -0.00143 -0.00195 1.00078 D8 -3.13701 -0.00006 -0.00053 -0.00112 -0.00165 -3.13866 D9 -1.04770 0.00008 -0.00026 -0.00102 -0.00128 -1.04898 D10 1.06984 0.00001 -0.00467 0.00348 -0.00119 1.06865 D11 -1.08312 0.00003 -0.00346 0.00351 0.00005 -1.08308 D12 2.96494 0.00002 -0.00404 0.00233 -0.00170 2.96324 D13 -3.05964 -0.00003 -0.00458 0.00393 -0.00066 -3.06030 D14 1.07058 -0.00001 -0.00338 0.00395 0.00058 1.07116 D15 -1.16454 -0.00003 -0.00395 0.00278 -0.00117 -1.16572 D16 -0.97179 0.00002 -0.00414 0.00282 -0.00132 -0.97311 D17 -3.12475 0.00005 -0.00293 0.00284 -0.00008 -3.12484 D18 0.92331 0.00003 -0.00350 0.00167 -0.00183 0.92148 D19 2.69219 -0.00010 -0.00081 0.00349 0.00269 2.69488 D20 0.61369 -0.00007 -0.00067 0.00347 0.00281 0.61650 D21 -1.48873 -0.00020 -0.00109 0.00433 0.00324 -1.48549 D22 -0.37156 -0.00007 0.02419 0.02107 0.04526 -0.32630 D23 2.96305 -0.00006 0.02374 0.02201 0.04575 3.00880 D24 -2.49924 0.00005 0.02551 0.02160 0.04711 -2.45214 D25 0.83536 0.00006 0.02507 0.02253 0.04760 0.88296 D26 1.85968 0.00018 0.02559 0.02259 0.04818 1.90786 D27 -1.08890 0.00019 0.02514 0.02353 0.04867 -1.04023 D28 1.24338 0.00011 0.00140 0.00550 0.00690 1.25028 D29 -3.05494 0.00003 0.00123 0.00422 0.00545 -3.04949 D30 -1.01417 -0.00003 0.00066 0.00377 0.00443 -1.00975 D31 -0.45610 -0.00001 -0.00747 -0.00860 -0.01607 -0.47218 D32 -2.58082 -0.00004 -0.00769 -0.00918 -0.01688 -2.59770 D33 1.63087 -0.00004 -0.00804 -0.00943 -0.01746 1.61340 D34 2.87910 0.00000 -0.00800 -0.00773 -0.01573 2.86337 D35 0.75438 -0.00003 -0.00822 -0.00831 -0.01653 0.73785 D36 -1.31712 -0.00004 -0.00856 -0.00856 -0.01712 -1.33424 D37 1.35443 -0.00025 0.00369 -0.01505 -0.01136 1.34308 D38 1.86069 0.00000 0.00928 -0.00618 0.00310 1.86378 Item Value Threshold Converged? Maximum Force 0.000744 0.000450 NO RMS Force 0.000162 0.000300 YES Maximum Displacement 0.105210 0.001800 NO RMS Displacement 0.026063 0.001200 NO Predicted change in Energy=-1.132483D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.007773 2.643726 0.860356 2 6 0 0.861635 2.245495 0.314458 3 1 0 0.830424 2.636844 -0.703332 4 1 0 1.776080 2.593832 0.789803 5 6 0 0.835295 0.727682 0.299935 6 1 0 0.920896 0.325483 1.311768 7 6 0 -0.437274 0.197552 -0.366308 8 1 0 -0.445351 0.553710 -1.403901 9 6 0 -1.692953 0.579166 0.323467 10 1 0 -1.644225 0.907630 1.353608 11 6 0 -3.016523 0.290796 -0.279828 12 1 0 -2.959215 0.244758 -1.368174 13 1 0 -3.756362 1.042220 0.000624 14 1 0 -3.417809 -0.674483 0.057423 15 8 0 1.979937 0.331125 -0.441449 16 8 0 2.384152 -0.971113 -0.041045 17 1 0 1.734464 -1.528502 -0.490131 18 8 0 -0.361579 -1.229398 -0.596976 19 8 0 -0.463495 -1.907305 0.655901 20 1 0 -1.353464 -2.270362 0.604334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088886 0.000000 3 H 1.766897 1.090883 0.000000 4 H 1.770417 1.087889 1.767928 0.000000 5 C 2.161038 1.518110 2.156726 2.146523 0.000000 6 H 2.532157 2.164390 3.067769 2.479757 1.092199 7 C 2.772461 2.518864 2.769619 3.460879 1.531127 8 H 3.114538 2.742828 2.541229 3.729503 2.138545 9 C 2.728209 3.050024 3.414057 4.038630 2.532715 10 H 2.446717 3.024739 3.653091 3.854820 2.700116 11 C 3.997832 4.383392 4.525737 5.423755 3.919629 12 H 4.418644 4.629589 4.530503 5.709469 4.173022 13 H 4.180033 4.782495 4.906831 5.799846 4.612140 14 H 4.836302 5.187096 5.439771 6.180189 4.484837 15 O 3.306395 2.342393 2.589653 2.584063 1.420251 16 O 4.418909 3.576452 3.983723 3.710645 2.324034 17 H 4.713042 3.956292 4.267652 4.316666 2.554032 18 O 4.154675 3.794976 4.047222 4.594543 2.463152 19 O 4.579933 4.372448 4.916405 5.029300 2.959177 20 H 5.105563 5.038219 5.528113 5.786953 3.724459 6 7 8 9 10 6 H 0.000000 7 C 2.162622 0.000000 8 H 3.048537 1.097047 0.000000 9 C 2.805940 1.482616 2.130952 0.000000 10 H 2.630682 2.217894 3.027608 1.082337 0.000000 11 C 4.247075 2.582382 2.818437 1.482889 2.220765 12 H 4.716340 2.714065 2.533029 2.139369 3.094624 13 H 4.910148 3.444481 3.629617 2.139230 2.511932 14 H 4.625761 3.134259 3.532623 2.148847 2.707171 15 O 2.048260 2.422064 2.618756 3.759885 4.085234 16 O 2.377474 3.071159 3.491210 4.377102 4.658600 17 H 2.710350 2.776876 3.149949 4.105045 4.555179 18 O 2.775914 1.447454 1.958984 2.427072 3.164940 19 O 2.707775 2.340091 3.209316 2.793675 3.131258 20 H 3.523008 2.805735 3.582326 2.883393 3.278046 11 12 13 14 15 11 C 0.000000 12 H 1.090826 0.000000 13 H 1.091170 1.773414 0.000000 14 H 1.098423 1.757168 1.750689 0.000000 15 O 4.999235 5.026082 5.797086 5.513236 0.000000 16 O 5.551281 5.638367 6.462287 5.810373 1.421104 17 H 5.091753 5.093725 6.082650 5.251198 1.876390 18 O 3.075760 3.084736 4.128187 3.174383 2.818176 19 O 3.496454 3.867412 4.469011 3.256685 3.490717 20 H 3.179157 3.577018 4.136616 2.665982 4.355796 16 17 18 19 20 16 O 0.000000 17 H 0.966673 0.000000 18 O 2.813327 2.119970 0.000000 19 O 3.077546 2.507570 1.428163 0.000000 20 H 4.009281 3.359093 1.873657 0.962556 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 0.144922 2.659701 0.782975 2 6 0 0.978185 2.203317 0.250941 3 1 0 0.965056 2.562503 -0.779029 4 1 0 1.908718 2.522444 0.715449 5 6 0 0.878769 0.688863 0.285627 6 1 0 0.945697 0.316033 1.310038 7 6 0 -0.418377 0.199306 -0.364061 8 1 0 -0.410110 0.521604 -1.412664 9 6 0 -1.653678 0.663117 0.312001 10 1 0 -1.588378 1.022086 1.330986 11 6 0 -2.990074 0.419410 -0.282652 12 1 0 -2.935907 0.335395 -1.368888 13 1 0 -3.692647 1.214290 -0.027290 14 1 0 -3.437115 -0.513979 0.085414 15 8 0 2.002401 0.213808 -0.441618 16 8 0 2.343749 -1.092715 0.001120 17 1 0 1.667619 -1.632440 -0.430158 18 8 0 -0.411671 -1.236363 -0.548273 19 8 0 -0.545130 -1.867589 0.725850 20 1 0 -1.451590 -2.188846 0.685393 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1589395 1.2599291 0.8835092 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 509.0352345940 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 509.0234652788 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.00D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-15-p131.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999968 0.002324 0.000449 0.007699 Ang= 0.92 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.836073751 A.U. after 13 cycles NFock= 13 Conv=0.40D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7548, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000091295 -0.000041714 -0.000049148 2 6 0.000004291 0.000045171 0.000015101 3 1 -0.000009952 -0.000038796 0.000061835 4 1 -0.000075416 -0.000040249 -0.000032757 5 6 -0.000000541 -0.000134323 -0.000150315 6 1 0.000016661 0.000045652 -0.000052193 7 6 -0.000259523 0.000614806 0.000382468 8 1 0.000058551 -0.000020223 0.000000791 9 6 0.000111261 -0.000231952 -0.000169790 10 1 0.000004009 0.000009395 -0.000093538 11 6 -0.000097795 0.000091098 -0.000018996 12 1 -0.000008034 0.000034222 0.000087311 13 1 0.000074635 -0.000087591 -0.000024345 14 1 0.000068712 0.000064814 -0.000007823 15 8 -0.000042363 -0.000181436 0.000163824 16 8 -0.000118912 0.000041979 -0.000206752 17 1 0.000233261 0.000132005 0.000159794 18 8 -0.000147100 -0.000272493 -0.000124880 19 8 -0.000184503 -0.000152335 0.000100012 20 1 0.000281462 0.000121968 -0.000040599 ------------------------------------------------------------------- Cartesian Forces: Max 0.000614806 RMS 0.000148076 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000356503 RMS 0.000097781 Search for a local minimum. Step number 10 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 DE= -1.24D-05 DEPred=-1.13D-05 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 1.24D-01 DXNew= 6.0000D-01 3.7133D-01 Trust test= 1.10D+00 RLast= 1.24D-01 DXMaxT set to 3.71D-01 ITU= 1 1 1 1 0 -1 0 -1 1 0 Eigenvalues --- 0.00127 0.00378 0.00404 0.00649 0.00873 Eigenvalues --- 0.00960 0.01085 0.01592 0.02955 0.04370 Eigenvalues --- 0.04505 0.05174 0.05598 0.05620 0.05716 Eigenvalues --- 0.07117 0.07212 0.07879 0.08534 0.15722 Eigenvalues --- 0.15944 0.15995 0.16000 0.16003 0.16038 Eigenvalues --- 0.16064 0.16401 0.16964 0.17296 0.19506 Eigenvalues --- 0.20382 0.21750 0.24363 0.25356 0.28363 Eigenvalues --- 0.30321 0.31745 0.33190 0.33327 0.33602 Eigenvalues --- 0.33885 0.34048 0.34081 0.34156 0.34272 Eigenvalues --- 0.34345 0.34899 0.35647 0.36281 0.38862 Eigenvalues --- 0.39830 0.43490 0.52027 0.57096 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-1.64403718D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.80372 0.25171 -0.09027 -0.02099 0.05583 Iteration 1 RMS(Cart)= 0.00449967 RMS(Int)= 0.00000847 Iteration 2 RMS(Cart)= 0.00001085 RMS(Int)= 0.00000016 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05770 -0.00011 0.00004 -0.00026 -0.00022 2.05747 R2 2.06147 -0.00007 0.00003 -0.00017 -0.00014 2.06133 R3 2.05581 -0.00009 0.00002 -0.00022 -0.00020 2.05561 R4 2.86881 -0.00007 -0.00009 -0.00009 -0.00019 2.86863 R5 2.06396 -0.00006 0.00005 -0.00016 -0.00011 2.06384 R6 2.89341 -0.00002 0.00011 -0.00032 -0.00021 2.89320 R7 2.68389 0.00000 0.00003 -0.00016 -0.00013 2.68376 R8 2.07312 -0.00001 -0.00011 0.00008 -0.00004 2.07308 R9 2.80174 -0.00027 0.00003 -0.00071 -0.00068 2.80106 R10 2.73529 0.00031 0.00022 0.00044 0.00066 2.73595 R11 2.04532 -0.00009 0.00008 -0.00023 -0.00014 2.04518 R12 2.80225 -0.00007 0.00002 -0.00017 -0.00015 2.80210 R13 2.06136 -0.00009 -0.00001 -0.00019 -0.00020 2.06117 R14 2.06201 -0.00012 0.00008 -0.00032 -0.00024 2.06178 R15 2.07572 -0.00008 -0.00001 -0.00019 -0.00020 2.07551 R16 2.68550 -0.00014 -0.00004 -0.00049 -0.00053 2.68496 R17 1.82675 -0.00031 0.00003 -0.00048 -0.00045 1.82630 R18 2.69884 0.00006 -0.00038 0.00045 0.00007 2.69891 R19 1.81897 -0.00030 0.00008 -0.00052 -0.00043 1.81853 A1 1.89031 0.00001 0.00003 0.00000 0.00003 1.89034 A2 1.89968 0.00000 0.00007 -0.00004 0.00003 1.89970 A3 1.93568 0.00000 -0.00021 0.00012 -0.00009 1.93560 A4 1.89320 0.00002 0.00001 0.00012 0.00013 1.89332 A5 1.92757 -0.00002 0.00009 -0.00013 -0.00004 1.92753 A6 1.91654 -0.00001 0.00001 -0.00006 -0.00005 1.91649 A7 1.93687 0.00003 -0.00013 -0.00018 -0.00031 1.93656 A8 1.94416 -0.00016 -0.00022 -0.00027 -0.00049 1.94367 A9 1.84437 -0.00009 -0.00005 -0.00029 -0.00033 1.84404 A10 1.91852 0.00005 0.00003 0.00042 0.00045 1.91897 A11 1.89401 -0.00005 0.00010 -0.00012 -0.00001 1.89399 A12 1.92413 0.00021 0.00028 0.00042 0.00069 1.92482 A13 1.88101 -0.00006 0.00012 -0.00032 -0.00020 1.88082 A14 1.99583 0.00009 -0.00019 0.00062 0.00043 1.99626 A15 1.94680 0.00002 0.00001 -0.00021 -0.00020 1.94661 A16 1.92861 0.00000 -0.00005 0.00020 0.00016 1.92877 A17 1.74134 0.00000 0.00011 -0.00043 -0.00032 1.74101 A18 1.95215 -0.00006 0.00004 -0.00002 0.00002 1.95218 A19 2.07463 -0.00006 -0.00038 0.00014 -0.00024 2.07439 A20 2.11368 0.00010 0.00052 0.00006 0.00058 2.11427 A21 2.07878 -0.00004 -0.00013 0.00008 -0.00005 2.07873 A22 1.94682 0.00001 0.00005 0.00004 0.00009 1.94691 A23 1.94625 0.00001 -0.00009 0.00014 0.00004 1.94630 A24 1.95202 -0.00006 0.00004 -0.00040 -0.00036 1.95167 A25 1.89771 -0.00001 -0.00007 0.00003 -0.00004 1.89767 A26 1.86339 0.00003 0.00012 0.00009 0.00021 1.86360 A27 1.85308 0.00002 -0.00004 0.00011 0.00007 1.85315 A28 1.91561 0.00036 0.00050 0.00009 0.00059 1.91620 A29 1.77860 0.00010 0.00024 -0.00016 0.00008 1.77868 A30 1.90119 0.00006 0.00013 -0.00022 -0.00009 1.90110 A31 1.77013 -0.00010 0.00012 -0.00077 -0.00065 1.76948 D1 -1.09950 -0.00002 0.00041 -0.00001 0.00040 -1.09910 D2 1.04424 -0.00004 0.00020 0.00020 0.00041 1.04465 D3 3.13392 0.00007 0.00038 0.00038 0.00077 3.13469 D4 3.08788 -0.00002 0.00045 -0.00001 0.00044 3.08832 D5 -1.05156 -0.00004 0.00024 0.00021 0.00045 -1.05111 D6 1.03812 0.00007 0.00042 0.00039 0.00081 1.03893 D7 1.00078 -0.00002 0.00038 -0.00003 0.00035 1.00113 D8 -3.13866 -0.00005 0.00017 0.00019 0.00035 -3.13830 D9 -1.04898 0.00007 0.00035 0.00037 0.00071 -1.04826 D10 1.06865 0.00000 0.00086 -0.00047 0.00039 1.06904 D11 -1.08308 -0.00001 0.00096 -0.00091 0.00005 -1.08303 D12 2.96324 -0.00003 0.00106 -0.00124 -0.00018 2.96306 D13 -3.06030 -0.00003 0.00056 -0.00059 -0.00003 -3.06033 D14 1.07116 -0.00005 0.00066 -0.00104 -0.00038 1.07078 D15 -1.16572 -0.00006 0.00076 -0.00136 -0.00060 -1.16632 D16 -0.97311 0.00007 0.00088 -0.00021 0.00067 -0.97244 D17 -3.12484 0.00006 0.00098 -0.00066 0.00033 -3.12451 D18 0.92148 0.00004 0.00108 -0.00098 0.00010 0.92158 D19 2.69488 -0.00009 -0.00167 -0.00340 -0.00508 2.68980 D20 0.61650 -0.00005 -0.00154 -0.00298 -0.00452 0.61197 D21 -1.48549 -0.00021 -0.00182 -0.00367 -0.00549 -1.49098 D22 -0.32630 -0.00003 -0.00743 0.00434 -0.00308 -0.32938 D23 3.00880 -0.00005 -0.00746 0.00267 -0.00480 3.00400 D24 -2.45214 -0.00001 -0.00741 0.00416 -0.00325 -2.45539 D25 0.88296 -0.00003 -0.00745 0.00248 -0.00497 0.87799 D26 1.90786 0.00003 -0.00754 0.00457 -0.00297 1.90489 D27 -1.04023 0.00000 -0.00758 0.00290 -0.00468 -1.04491 D28 1.25028 0.00000 -0.00017 -0.00511 -0.00528 1.24500 D29 -3.04949 -0.00007 0.00003 -0.00577 -0.00574 -3.05523 D30 -1.00975 -0.00009 0.00005 -0.00577 -0.00572 -1.01547 D31 -0.47218 0.00000 0.00260 -0.00217 0.00042 -0.47175 D32 -2.59770 -0.00001 0.00272 -0.00234 0.00038 -2.59732 D33 1.61340 0.00000 0.00280 -0.00230 0.00050 1.61390 D34 2.86337 -0.00003 0.00258 -0.00386 -0.00128 2.86209 D35 0.73785 -0.00003 0.00270 -0.00402 -0.00132 0.73653 D36 -1.33424 -0.00002 0.00279 -0.00399 -0.00120 -1.33544 D37 1.34308 0.00001 0.00264 0.00151 0.00414 1.34722 D38 1.86378 0.00003 -0.00106 0.00422 0.00316 1.86694 Item Value Threshold Converged? Maximum Force 0.000357 0.000450 YES RMS Force 0.000098 0.000300 YES Maximum Displacement 0.016172 0.001800 NO RMS Displacement 0.004499 0.001200 NO Predicted change in Energy=-2.669721D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.006701 2.641925 0.860340 2 6 0 0.859955 2.244003 0.313505 3 1 0 0.827395 2.635201 -0.704221 4 1 0 1.774775 2.592526 0.787752 5 6 0 0.833991 0.726282 0.299129 6 1 0 0.920500 0.324529 1.310999 7 6 0 -0.439098 0.196519 -0.366155 8 1 0 -0.447526 0.552585 -1.403754 9 6 0 -1.694207 0.577909 0.324012 10 1 0 -1.645166 0.903424 1.354995 11 6 0 -3.018221 0.295358 -0.280860 12 1 0 -2.960702 0.253316 -1.369252 13 1 0 -3.756146 1.047521 0.002154 14 1 0 -3.421862 -0.670068 0.052791 15 8 0 1.978486 0.330416 -0.442723 16 8 0 2.388125 -0.968630 -0.038488 17 1 0 1.742072 -1.530141 -0.487177 18 8 0 -0.363468 -1.230719 -0.597246 19 8 0 -0.457241 -1.908549 0.656354 20 1 0 -1.345955 -2.274551 0.608379 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088767 0.000000 3 H 1.766758 1.090808 0.000000 4 H 1.770253 1.087784 1.767861 0.000000 5 C 2.160801 1.518012 2.156555 2.146321 0.000000 6 H 2.531491 2.164033 3.067406 2.479391 1.092140 7 C 2.771830 2.518267 2.768658 3.460287 1.531015 8 H 3.114127 2.742149 2.540090 3.728630 2.138286 9 C 2.727801 3.049545 3.412945 4.038264 2.532671 10 H 2.448619 3.026134 3.654173 3.856271 2.700454 11 C 3.994855 4.380724 4.521379 5.421414 3.919391 12 H 4.413844 4.625141 4.523862 5.705201 4.172157 13 H 4.175838 4.778797 4.901892 5.796145 4.610938 14 H 4.834922 5.185917 5.436364 6.179783 4.485840 15 O 3.305901 2.341967 2.589483 2.583158 1.420184 16 O 4.417600 3.574943 3.983300 3.706846 2.324229 17 H 4.715236 3.957699 4.270107 4.315425 2.556233 18 O 4.154390 3.794724 4.046595 4.594290 2.463179 19 O 4.578610 4.369925 4.913972 5.025817 2.955880 20 H 5.105380 5.036897 5.527390 5.784425 3.721935 6 7 8 9 10 6 H 0.000000 7 C 2.162807 0.000000 8 H 3.048506 1.097027 0.000000 9 C 2.806249 1.482258 2.130735 0.000000 10 H 2.630531 2.217357 3.027892 1.082262 0.000000 11 C 4.248339 2.582425 2.817008 1.482808 2.220596 12 H 4.717260 2.714391 2.531167 2.139279 3.094318 13 H 4.909868 3.444222 3.628844 2.139093 2.511410 14 H 4.629083 3.134225 3.530309 2.148440 2.707076 15 O 2.048148 2.422500 2.618869 3.760028 4.085460 16 O 2.376405 3.075407 3.495564 4.380482 4.659809 17 H 2.710759 2.784511 3.157879 4.112166 4.559519 18 O 2.776467 1.447802 1.959003 2.427080 3.163631 19 O 2.704324 2.340334 3.209568 2.796964 3.131526 20 H 3.519334 2.806830 3.584489 2.887676 3.278184 11 12 13 14 15 11 C 0.000000 12 H 1.090722 0.000000 13 H 1.091045 1.773203 0.000000 14 H 1.098315 1.757132 1.750549 0.000000 15 O 4.999451 5.025931 5.796392 5.514550 0.000000 16 O 5.557427 5.645710 6.466729 5.818369 1.420821 17 H 5.102490 5.106354 6.092141 5.262842 1.876044 18 O 3.078429 3.089333 4.130366 3.176579 2.818824 19 O 3.506308 3.878667 4.477622 3.269113 3.486217 20 H 3.192437 3.592847 4.148818 2.681871 4.352308 16 17 18 19 20 16 O 0.000000 17 H 0.966437 0.000000 18 O 2.819958 2.129570 0.000000 19 O 3.076096 2.507556 1.428202 0.000000 20 H 4.008394 3.360105 1.873072 0.962326 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 0.135640 2.657750 0.785552 2 6 0 0.969486 2.204824 0.251723 3 1 0 0.953372 2.564886 -0.777819 4 1 0 1.899615 2.526562 0.714994 5 6 0 0.875242 0.690109 0.285117 6 1 0 0.944768 0.316895 1.309151 7 6 0 -0.421172 0.197521 -0.363479 8 1 0 -0.414783 0.520794 -1.411774 9 6 0 -1.657042 0.656536 0.314030 10 1 0 -1.592198 1.011781 1.334269 11 6 0 -2.993134 0.414980 -0.281977 12 1 0 -2.938837 0.336179 -1.368493 13 1 0 -3.696137 1.208124 -0.022960 14 1 0 -3.439415 -0.520327 0.081794 15 8 0 1.999897 0.219994 -0.443624 16 8 0 2.351143 -1.082816 0.001398 17 1 0 1.679954 -1.628513 -0.429556 18 8 0 -0.410108 -1.238235 -0.549517 19 8 0 -0.532820 -1.871393 0.724773 20 1 0 -1.437158 -2.198351 0.688121 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1588597 1.2589432 0.8831315 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 508.9659278665 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 508.9541648656 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.99D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-15-p131.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000392 -0.000277 -0.001729 Ang= -0.21 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.836075827 A.U. after 10 cycles NFock= 10 Conv=0.60D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7548, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000021975 0.000004839 -0.000014470 2 6 -0.000016605 0.000069109 0.000033828 3 1 -0.000002825 -0.000009179 0.000018780 4 1 -0.000019592 -0.000009663 -0.000009449 5 6 0.000012465 0.000009860 -0.000059797 6 1 0.000000833 0.000006327 -0.000055398 7 6 -0.000080309 0.000245935 0.000182561 8 1 0.000030838 -0.000029347 -0.000003183 9 6 0.000071560 -0.000127528 -0.000066502 10 1 -0.000007973 0.000018362 -0.000022589 11 6 -0.000056332 0.000038017 0.000017039 12 1 -0.000001514 0.000013881 0.000021367 13 1 0.000025680 -0.000022649 0.000001395 14 1 0.000041483 0.000013550 -0.000022125 15 8 -0.000006504 -0.000080420 0.000071283 16 8 -0.000128736 0.000006257 -0.000135661 17 1 0.000072864 -0.000013317 0.000073018 18 8 0.000101101 -0.000092344 -0.000127180 19 8 -0.000145855 -0.000066315 0.000069050 20 1 0.000087447 0.000024627 0.000028033 ------------------------------------------------------------------- Cartesian Forces: Max 0.000245935 RMS 0.000068874 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000140084 RMS 0.000043796 Search for a local minimum. Step number 11 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 DE= -2.08D-06 DEPred=-2.67D-06 R= 7.78D-01 TightC=F SS= 1.41D+00 RLast= 1.76D-02 DXNew= 6.2449D-01 5.2807D-02 Trust test= 7.78D-01 RLast= 1.76D-02 DXMaxT set to 3.71D-01 ITU= 1 1 1 1 1 0 -1 0 -1 1 0 Eigenvalues --- 0.00135 0.00380 0.00407 0.00651 0.00809 Eigenvalues --- 0.00956 0.01447 0.01574 0.02883 0.04370 Eigenvalues --- 0.04532 0.05147 0.05541 0.05603 0.05715 Eigenvalues --- 0.07115 0.07219 0.07951 0.08584 0.15727 Eigenvalues --- 0.15936 0.15957 0.16000 0.16006 0.16017 Eigenvalues --- 0.16077 0.16431 0.16828 0.18038 0.19589 Eigenvalues --- 0.19916 0.21593 0.24376 0.26678 0.27958 Eigenvalues --- 0.30508 0.32821 0.33164 0.33333 0.33604 Eigenvalues --- 0.33872 0.34013 0.34085 0.34199 0.34276 Eigenvalues --- 0.34375 0.34895 0.35408 0.35843 0.37990 Eigenvalues --- 0.39658 0.44050 0.51808 0.53797 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-3.62698351D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.92765 0.11498 -0.10801 0.03802 0.02736 Iteration 1 RMS(Cart)= 0.00146882 RMS(Int)= 0.00000195 Iteration 2 RMS(Cart)= 0.00000206 RMS(Int)= 0.00000005 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05747 -0.00002 -0.00002 -0.00007 -0.00010 2.05738 R2 2.06133 -0.00002 -0.00002 -0.00005 -0.00008 2.06125 R3 2.05561 -0.00002 -0.00002 -0.00008 -0.00010 2.05551 R4 2.86863 0.00006 0.00005 0.00004 0.00009 2.86872 R5 2.06384 -0.00005 -0.00002 -0.00013 -0.00015 2.06369 R6 2.89320 -0.00009 -0.00001 -0.00031 -0.00032 2.89288 R7 2.68376 -0.00003 -0.00007 0.00001 -0.00005 2.68371 R8 2.07308 -0.00001 -0.00003 0.00003 -0.00001 2.07307 R9 2.80106 -0.00012 -0.00001 -0.00048 -0.00049 2.80057 R10 2.73595 0.00014 0.00003 0.00052 0.00055 2.73650 R11 2.04518 -0.00002 -0.00001 -0.00005 -0.00006 2.04512 R12 2.80210 -0.00002 0.00000 -0.00009 -0.00009 2.80201 R13 2.06117 -0.00002 -0.00003 -0.00006 -0.00009 2.06108 R14 2.06178 -0.00003 -0.00002 -0.00012 -0.00014 2.06164 R15 2.07551 -0.00003 -0.00004 -0.00008 -0.00012 2.07539 R16 2.68496 -0.00003 -0.00019 0.00005 -0.00013 2.68483 R17 1.82630 -0.00008 -0.00008 -0.00013 -0.00021 1.82609 R18 2.69891 0.00011 -0.00006 0.00041 0.00035 2.69926 R19 1.81853 -0.00009 -0.00008 -0.00014 -0.00022 1.81831 A1 1.89034 -0.00001 -0.00002 0.00000 -0.00003 1.89032 A2 1.89970 -0.00001 -0.00001 0.00001 -0.00001 1.89970 A3 1.93560 0.00002 -0.00001 0.00007 0.00007 1.93566 A4 1.89332 0.00000 -0.00001 0.00006 0.00005 1.89338 A5 1.92753 -0.00001 -0.00001 -0.00001 -0.00003 1.92750 A6 1.91649 0.00000 0.00006 -0.00012 -0.00006 1.91643 A7 1.93656 -0.00002 -0.00003 0.00003 0.00000 1.93656 A8 1.94367 0.00005 0.00004 0.00005 0.00009 1.94376 A9 1.84404 0.00007 0.00012 0.00018 0.00030 1.84434 A10 1.91897 0.00000 -0.00006 0.00010 0.00004 1.91901 A11 1.89399 0.00000 -0.00006 -0.00004 -0.00010 1.89389 A12 1.92482 -0.00011 -0.00001 -0.00033 -0.00034 1.92448 A13 1.88082 -0.00004 -0.00005 -0.00022 -0.00027 1.88054 A14 1.99626 0.00010 0.00003 0.00055 0.00058 1.99684 A15 1.94661 -0.00006 0.00003 -0.00040 -0.00037 1.94624 A16 1.92877 0.00001 -0.00004 0.00045 0.00041 1.92918 A17 1.74101 0.00001 -0.00001 -0.00029 -0.00030 1.74071 A18 1.95218 -0.00003 0.00004 -0.00020 -0.00016 1.95202 A19 2.07439 -0.00001 -0.00009 0.00005 -0.00004 2.07435 A20 2.11427 0.00003 0.00009 0.00020 0.00029 2.11456 A21 2.07873 -0.00002 -0.00004 -0.00002 -0.00005 2.07867 A22 1.94691 0.00000 0.00000 0.00000 0.00001 1.94692 A23 1.94630 0.00000 0.00004 -0.00002 0.00002 1.94632 A24 1.95167 -0.00003 -0.00004 -0.00021 -0.00025 1.95142 A25 1.89767 0.00000 -0.00002 0.00004 0.00003 1.89770 A26 1.86360 0.00000 0.00002 0.00000 0.00002 1.86362 A27 1.85315 0.00002 -0.00001 0.00018 0.00018 1.85333 A28 1.91620 0.00002 -0.00003 0.00032 0.00029 1.91649 A29 1.77868 0.00013 0.00014 0.00048 0.00062 1.77930 A30 1.90110 -0.00005 0.00011 -0.00036 -0.00024 1.90086 A31 1.76948 0.00005 0.00024 -0.00027 -0.00003 1.76945 D1 -1.09910 0.00000 -0.00002 0.00019 0.00017 -1.09893 D2 1.04465 0.00002 -0.00008 0.00038 0.00029 1.04494 D3 3.13469 -0.00003 -0.00001 0.00012 0.00011 3.13481 D4 3.08832 0.00001 0.00002 0.00016 0.00018 3.08850 D5 -1.05111 0.00002 -0.00004 0.00034 0.00030 -1.05081 D6 1.03893 -0.00003 0.00003 0.00009 0.00012 1.03905 D7 1.00113 0.00001 0.00000 0.00017 0.00017 1.00129 D8 -3.13830 0.00003 -0.00006 0.00035 0.00029 -3.13801 D9 -1.04826 -0.00003 0.00001 0.00010 0.00011 -1.04815 D10 1.06904 0.00004 0.00061 -0.00036 0.00025 1.06930 D11 -1.08303 0.00000 0.00068 -0.00115 -0.00047 -1.08350 D12 2.96306 0.00000 0.00058 -0.00100 -0.00042 2.96264 D13 -3.06033 0.00005 0.00057 -0.00022 0.00035 -3.05998 D14 1.07078 0.00000 0.00064 -0.00101 -0.00037 1.07041 D15 -1.16632 0.00001 0.00054 -0.00086 -0.00032 -1.16664 D16 -0.97244 -0.00001 0.00045 -0.00041 0.00004 -0.97240 D17 -3.12451 -0.00006 0.00052 -0.00120 -0.00068 -3.12519 D18 0.92158 -0.00005 0.00042 -0.00105 -0.00063 0.92094 D19 2.68980 0.00001 0.00009 -0.00029 -0.00020 2.68960 D20 0.61197 0.00000 0.00008 -0.00040 -0.00031 0.61166 D21 -1.49098 0.00006 0.00020 -0.00030 -0.00010 -1.49108 D22 -0.32938 0.00001 -0.00134 0.00053 -0.00081 -0.33019 D23 3.00400 0.00001 -0.00110 -0.00089 -0.00199 3.00201 D24 -2.45539 -0.00001 -0.00126 0.00008 -0.00118 -2.45657 D25 0.87799 -0.00002 -0.00102 -0.00134 -0.00236 0.87563 D26 1.90489 -0.00001 -0.00124 0.00029 -0.00096 1.90394 D27 -1.04491 -0.00002 -0.00100 -0.00113 -0.00214 -1.04705 D28 1.24500 0.00007 0.00061 0.00152 0.00214 1.24714 D29 -3.05523 0.00000 0.00056 0.00098 0.00154 -3.05369 D30 -1.01547 0.00001 0.00052 0.00126 0.00179 -1.01368 D31 -0.47175 -0.00001 0.00032 -0.00157 -0.00125 -0.47300 D32 -2.59732 -0.00001 0.00031 -0.00162 -0.00131 -2.59862 D33 1.61390 -0.00002 0.00032 -0.00170 -0.00138 1.61252 D34 2.86209 -0.00001 0.00056 -0.00300 -0.00244 2.85965 D35 0.73653 -0.00002 0.00055 -0.00305 -0.00250 0.73403 D36 -1.33544 -0.00003 0.00056 -0.00313 -0.00257 -1.33801 D37 1.34722 -0.00002 -0.00153 -0.00029 -0.00181 1.34541 D38 1.86694 0.00000 -0.00116 0.00322 0.00206 1.86900 Item Value Threshold Converged? Maximum Force 0.000140 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.006873 0.001800 NO RMS Displacement 0.001469 0.001200 NO Predicted change in Energy=-5.704093D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.007018 2.642515 0.860097 2 6 0 0.859894 2.244444 0.312881 3 1 0 0.826630 2.635258 -0.704926 4 1 0 1.774960 2.593134 0.786409 5 6 0 0.834067 0.726667 0.299025 6 1 0 0.921090 0.325288 1.310912 7 6 0 -0.439027 0.196489 -0.365534 8 1 0 -0.447494 0.552084 -1.403290 9 6 0 -1.694157 0.576903 0.324572 10 1 0 -1.645355 0.901672 1.355766 11 6 0 -3.018101 0.295885 -0.281054 12 1 0 -2.960612 0.256953 -1.369516 13 1 0 -3.756115 1.047032 0.004133 14 1 0 -3.421283 -0.670593 0.049882 15 8 0 1.978077 0.330261 -0.443233 16 8 0 2.388174 -0.968465 -0.038676 17 1 0 1.741188 -1.530610 -0.484982 18 8 0 -0.362504 -1.231025 -0.596454 19 8 0 -0.458173 -1.908590 0.657355 20 1 0 -1.345872 -2.276447 0.607165 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088716 0.000000 3 H 1.766668 1.090768 0.000000 4 H 1.770165 1.087731 1.767819 0.000000 5 C 2.160853 1.518060 2.156547 2.146281 0.000000 6 H 2.531462 2.164017 3.067326 2.479379 1.092059 7 C 2.772033 2.518246 2.768514 3.460147 1.530848 8 H 3.114386 2.742004 2.539826 3.728266 2.137932 9 C 2.729018 3.050247 3.413365 4.038967 2.532785 10 H 2.450828 3.027692 3.655473 3.857948 2.700900 11 C 3.995027 4.380466 4.520431 5.421279 3.919345 12 H 4.412359 4.623510 4.521197 5.703630 4.171840 13 H 4.176052 4.778772 4.901712 5.796135 4.610788 14 H 4.835947 5.186048 5.435362 6.180237 4.485802 15 O 3.306094 2.342250 2.589850 2.583384 1.420156 16 O 4.417790 3.575194 3.983608 3.706992 2.324385 17 H 4.715035 3.957814 4.270743 4.315419 2.555941 18 O 4.154805 3.794738 4.046475 4.594046 2.462971 19 O 4.579309 4.370773 4.914579 5.026834 2.956834 20 H 5.107883 5.038894 5.528670 5.786582 3.723678 6 7 8 9 10 6 H 0.000000 7 C 2.162632 0.000000 8 H 3.048171 1.097022 0.000000 9 C 2.806367 1.481996 2.130796 0.000000 10 H 2.630754 2.217066 3.028114 1.082228 0.000000 11 C 4.248817 2.582370 2.816571 1.482761 2.220493 12 H 4.717730 2.714779 2.530614 2.139208 3.093983 13 H 4.909668 3.444292 3.629434 2.139012 2.510648 14 H 4.630139 3.133409 3.528466 2.148178 2.707632 15 O 2.047991 2.422050 2.618073 3.759742 4.085604 16 O 2.376451 3.075227 3.495033 4.380130 4.659532 17 H 2.709641 2.783968 3.157726 4.110789 4.557743 18 O 2.776288 1.448095 1.959001 2.426972 3.163110 19 O 2.705498 2.340519 3.209562 2.795725 3.129657 20 H 3.521846 2.807832 3.584634 2.888385 3.278800 11 12 13 14 15 11 C 0.000000 12 H 1.090675 0.000000 13 H 1.090972 1.773123 0.000000 14 H 1.098251 1.757057 1.750555 0.000000 15 O 4.998927 5.025338 5.796107 5.513435 0.000000 16 O 5.557440 5.646441 6.466557 5.817763 1.420752 17 H 5.101814 5.107319 6.091290 5.260877 1.876353 18 O 3.079468 3.092227 4.131204 3.176155 2.817696 19 O 3.506216 3.880719 4.476475 3.268284 3.486985 20 H 3.194084 3.596216 4.149510 2.682660 4.352803 16 17 18 19 20 16 O 0.000000 17 H 0.966326 0.000000 18 O 2.818916 2.127839 0.000000 19 O 3.077335 2.506989 1.428385 0.000000 20 H 4.008868 3.358422 1.873130 0.962209 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 0.136194 2.658012 0.786185 2 6 0 0.969683 2.205043 0.251941 3 1 0 0.953052 2.565140 -0.777539 4 1 0 1.900031 2.526630 0.714752 5 6 0 0.875387 0.690282 0.285273 6 1 0 0.945240 0.317027 1.309184 7 6 0 -0.421007 0.197701 -0.362972 8 1 0 -0.414476 0.520892 -1.411286 9 6 0 -1.656993 0.655634 0.314486 10 1 0 -1.592538 1.009760 1.335102 11 6 0 -2.992882 0.415965 -0.282622 12 1 0 -2.938315 0.340669 -1.369325 13 1 0 -3.695963 1.208153 -0.021213 14 1 0 -3.438925 -0.520581 0.078048 15 8 0 1.999591 0.219774 -0.443857 16 8 0 2.351083 -1.082935 0.001043 17 1 0 1.678939 -1.628907 -0.427819 18 8 0 -0.409206 -1.238299 -0.549366 19 8 0 -0.534074 -1.871562 0.724866 20 1 0 -1.437516 -2.200365 0.685795 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1584417 1.2590347 0.8831264 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 508.9666727772 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 508.9549113097 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.99D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-15-p131.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000095 0.000044 0.000056 Ang= -0.01 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.836076527 A.U. after 8 cycles NFock= 8 Conv=0.80D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7548, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000013525 -0.000000352 0.000006974 2 6 0.000005113 0.000002756 0.000009338 3 1 0.000001643 0.000001327 -0.000005356 4 1 0.000010164 0.000006214 0.000002830 5 6 0.000016243 0.000002821 -0.000019097 6 1 0.000002116 -0.000004635 0.000008427 7 6 -0.000044117 0.000080909 0.000033786 8 1 -0.000003351 -0.000008800 -0.000001141 9 6 0.000031492 -0.000001316 -0.000033529 10 1 0.000001208 0.000016261 0.000000981 11 6 -0.000018656 0.000020551 0.000026690 12 1 -0.000001239 0.000006035 -0.000014890 13 1 0.000000322 -0.000001199 0.000012652 14 1 0.000008219 -0.000019084 -0.000020745 15 8 0.000011145 -0.000049033 0.000001957 16 8 0.000002105 0.000051697 0.000017479 17 1 -0.000036035 -0.000013582 -0.000029019 18 8 0.000036470 -0.000080095 -0.000009629 19 8 0.000006851 -0.000006533 0.000001669 20 1 -0.000016167 -0.000003944 0.000010620 ------------------------------------------------------------------- Cartesian Forces: Max 0.000080909 RMS 0.000023203 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000091191 RMS 0.000018079 Search for a local minimum. Step number 12 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 DE= -6.99D-07 DEPred=-5.70D-07 R= 1.23D+00 Trust test= 1.23D+00 RLast= 7.98D-03 DXMaxT set to 3.71D-01 ITU= 0 1 1 1 1 1 0 -1 0 -1 1 0 Eigenvalues --- 0.00134 0.00377 0.00423 0.00519 0.00686 Eigenvalues --- 0.01004 0.01457 0.01609 0.02985 0.04379 Eigenvalues --- 0.04530 0.05214 0.05536 0.05604 0.05720 Eigenvalues --- 0.07106 0.07203 0.07979 0.08597 0.15719 Eigenvalues --- 0.15885 0.15961 0.16002 0.16014 0.16017 Eigenvalues --- 0.16083 0.16429 0.17395 0.18246 0.19551 Eigenvalues --- 0.20217 0.21440 0.24203 0.25634 0.28599 Eigenvalues --- 0.30315 0.31607 0.33155 0.33346 0.33628 Eigenvalues --- 0.33727 0.33967 0.34087 0.34118 0.34285 Eigenvalues --- 0.34359 0.34842 0.35058 0.36951 0.37720 Eigenvalues --- 0.40107 0.44097 0.52249 0.57319 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-6.94991694D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.21182 -0.19652 0.00892 -0.04777 0.02355 Iteration 1 RMS(Cart)= 0.00132185 RMS(Int)= 0.00000132 Iteration 2 RMS(Cart)= 0.00000140 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05738 0.00002 -0.00004 0.00002 -0.00002 2.05736 R2 2.06125 0.00001 -0.00003 0.00000 -0.00003 2.06122 R3 2.05551 0.00001 -0.00004 0.00002 -0.00002 2.05549 R4 2.86872 0.00001 0.00003 0.00003 0.00006 2.86877 R5 2.06369 0.00001 -0.00005 0.00000 -0.00004 2.06365 R6 2.89288 0.00000 -0.00008 -0.00001 -0.00010 2.89279 R7 2.68371 -0.00001 -0.00004 0.00002 -0.00002 2.68368 R8 2.07307 0.00000 -0.00001 0.00001 0.00000 2.07307 R9 2.80057 -0.00003 -0.00013 -0.00022 -0.00035 2.80022 R10 2.73650 0.00009 0.00013 0.00044 0.00058 2.73708 R11 2.04512 0.00001 -0.00003 -0.00001 -0.00004 2.04508 R12 2.80201 0.00001 -0.00003 0.00001 -0.00002 2.80199 R13 2.06108 0.00002 -0.00004 0.00003 0.00000 2.06108 R14 2.06164 0.00000 -0.00005 -0.00004 -0.00009 2.06155 R15 2.07539 0.00001 -0.00004 0.00001 -0.00003 2.07536 R16 2.68483 -0.00005 -0.00010 -0.00008 -0.00018 2.68465 R17 1.82609 0.00004 -0.00009 0.00006 -0.00003 1.82606 R18 2.69926 0.00002 0.00008 0.00015 0.00023 2.69948 R19 1.81831 0.00001 -0.00009 -0.00001 -0.00010 1.81821 A1 1.89032 0.00000 -0.00001 0.00001 -0.00001 1.89031 A2 1.89970 0.00000 -0.00001 0.00002 0.00001 1.89971 A3 1.93566 -0.00001 0.00002 -0.00006 -0.00004 1.93562 A4 1.89338 0.00000 0.00001 0.00001 0.00003 1.89340 A5 1.92750 0.00000 -0.00002 -0.00001 -0.00002 1.92748 A6 1.91643 0.00001 0.00000 0.00003 0.00004 1.91647 A7 1.93656 -0.00001 -0.00001 -0.00008 -0.00010 1.93646 A8 1.94376 0.00002 0.00002 0.00007 0.00009 1.94385 A9 1.84434 0.00002 0.00009 0.00013 0.00022 1.84455 A10 1.91901 0.00000 0.00001 -0.00003 -0.00002 1.91899 A11 1.89389 0.00000 -0.00004 -0.00005 -0.00009 1.89381 A12 1.92448 -0.00003 -0.00006 -0.00005 -0.00010 1.92438 A13 1.88054 0.00001 -0.00009 -0.00002 -0.00011 1.88043 A14 1.99684 0.00002 0.00015 0.00022 0.00038 1.99722 A15 1.94624 -0.00004 -0.00006 -0.00021 -0.00028 1.94596 A16 1.92918 -0.00001 0.00008 0.00005 0.00013 1.92931 A17 1.74071 0.00001 -0.00008 -0.00007 -0.00015 1.74056 A18 1.95202 0.00001 -0.00003 -0.00001 -0.00003 1.95198 A19 2.07435 -0.00001 -0.00002 -0.00002 -0.00004 2.07431 A20 2.11456 0.00000 0.00008 0.00004 0.00012 2.11468 A21 2.07867 0.00000 -0.00001 0.00000 -0.00002 2.07866 A22 1.94692 0.00000 0.00000 -0.00004 -0.00004 1.94688 A23 1.94632 0.00000 0.00002 0.00001 0.00003 1.94635 A24 1.95142 0.00000 -0.00008 -0.00003 -0.00011 1.95131 A25 1.89770 0.00000 0.00001 0.00005 0.00006 1.89775 A26 1.86362 -0.00001 0.00001 -0.00013 -0.00012 1.86350 A27 1.85333 0.00001 0.00004 0.00015 0.00018 1.85351 A28 1.91649 -0.00005 0.00006 0.00001 0.00006 1.91655 A29 1.77930 -0.00003 0.00017 -0.00010 0.00007 1.77937 A30 1.90086 0.00000 -0.00001 -0.00004 -0.00005 1.90080 A31 1.76945 0.00002 0.00005 -0.00005 0.00000 1.76946 D1 -1.09893 0.00000 0.00002 0.00001 0.00003 -1.09890 D2 1.04494 0.00000 0.00003 -0.00003 0.00000 1.04495 D3 3.13481 -0.00001 0.00002 0.00004 0.00006 3.13486 D4 3.08850 0.00000 0.00003 0.00005 0.00008 3.08858 D5 -1.05081 0.00001 0.00004 0.00001 0.00005 -1.05075 D6 1.03905 -0.00001 0.00004 0.00007 0.00011 1.03916 D7 1.00129 0.00000 0.00002 0.00002 0.00004 1.00133 D8 -3.13801 0.00000 0.00003 -0.00002 0.00001 -3.13800 D9 -1.04815 -0.00001 0.00003 0.00004 0.00007 -1.04809 D10 1.06930 0.00001 0.00028 0.00100 0.00128 1.07057 D11 -1.08350 0.00001 0.00015 0.00080 0.00094 -1.08256 D12 2.96264 0.00001 0.00011 0.00081 0.00091 2.96355 D13 -3.05998 0.00001 0.00028 0.00093 0.00121 -3.05878 D14 1.07041 0.00001 0.00014 0.00072 0.00087 1.07128 D15 -1.16664 0.00001 0.00011 0.00073 0.00084 -1.16580 D16 -0.97240 -0.00001 0.00020 0.00083 0.00102 -0.97138 D17 -3.12519 -0.00001 0.00006 0.00062 0.00068 -3.12451 D18 0.92094 -0.00001 0.00003 0.00063 0.00066 0.92160 D19 2.68960 0.00001 -0.00014 0.00019 0.00005 2.68966 D20 0.61166 0.00001 -0.00014 0.00024 0.00010 0.61175 D21 -1.49108 0.00003 -0.00009 0.00033 0.00023 -1.49084 D22 -0.33019 0.00001 -0.00019 0.00018 0.00000 -0.33019 D23 3.00201 0.00001 -0.00044 0.00009 -0.00035 3.00166 D24 -2.45657 -0.00001 -0.00023 0.00001 -0.00022 -2.45679 D25 0.87563 0.00000 -0.00049 -0.00009 -0.00057 0.87505 D26 1.90394 -0.00002 -0.00017 0.00007 -0.00010 1.90384 D27 -1.04705 -0.00001 -0.00042 -0.00003 -0.00045 -1.04750 D28 1.24714 0.00000 0.00047 -0.00067 -0.00021 1.24693 D29 -3.05369 0.00000 0.00030 -0.00081 -0.00051 -3.05420 D30 -1.01368 0.00000 0.00033 -0.00079 -0.00046 -1.01414 D31 -0.47300 -0.00001 -0.00032 -0.00261 -0.00293 -0.47593 D32 -2.59862 -0.00001 -0.00034 -0.00266 -0.00300 -2.60162 D33 1.61252 -0.00002 -0.00036 -0.00282 -0.00318 1.60934 D34 2.85965 -0.00001 -0.00057 -0.00270 -0.00328 2.85638 D35 0.73403 -0.00001 -0.00060 -0.00275 -0.00335 0.73069 D36 -1.33801 -0.00002 -0.00061 -0.00291 -0.00353 -1.34153 D37 1.34541 0.00000 -0.00087 0.00012 -0.00075 1.34466 D38 1.86900 -0.00001 0.00048 -0.00154 -0.00106 1.86794 Item Value Threshold Converged? Maximum Force 0.000091 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.005663 0.001800 NO RMS Displacement 0.001322 0.001200 NO Predicted change in Energy=-2.337638D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.007062 2.642097 0.860856 2 6 0 0.859783 2.244357 0.313177 3 1 0 0.826018 2.635460 -0.704486 4 1 0 1.774971 2.593052 0.786438 5 6 0 0.834147 0.726551 0.298851 6 1 0 0.921592 0.324972 1.310597 7 6 0 -0.439051 0.196305 -0.365336 8 1 0 -0.447230 0.551141 -1.403355 9 6 0 -1.694201 0.576993 0.324183 10 1 0 -1.645615 0.902251 1.355212 11 6 0 -3.018050 0.296135 -0.281697 12 1 0 -2.960834 0.259909 -1.370267 13 1 0 -3.756726 1.045770 0.005573 14 1 0 -3.419951 -0.671660 0.046885 15 8 0 1.977877 0.330235 -0.443864 16 8 0 2.388039 -0.968531 -0.039840 17 1 0 1.740495 -1.530531 -0.485482 18 8 0 -0.362425 -1.231643 -0.595454 19 8 0 -0.457751 -1.908443 0.658930 20 1 0 -1.345743 -2.275566 0.609613 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088707 0.000000 3 H 1.766643 1.090752 0.000000 4 H 1.770154 1.087719 1.767814 0.000000 5 C 2.160841 1.518089 2.156544 2.146326 0.000000 6 H 2.531343 2.163956 3.067254 2.479352 1.092036 7 C 2.772086 2.518306 2.768555 3.460184 1.530797 8 H 3.115305 2.742579 2.540465 3.728642 2.137802 9 C 2.728912 3.050091 3.412762 4.038976 2.532894 10 H 2.450059 3.027227 3.654495 3.857813 2.701110 11 C 3.995030 4.380301 4.519740 5.421235 3.919403 12 H 4.411477 4.622675 4.519596 5.702875 4.172001 13 H 4.176825 4.779476 4.902330 5.796853 4.611294 14 H 4.836108 5.185575 5.434137 6.180007 4.485067 15 O 3.306223 2.342457 2.590128 2.583632 1.420145 16 O 4.417798 3.575309 3.983769 3.707218 2.324348 17 H 4.714683 3.957687 4.270797 4.315426 2.555595 18 O 4.154903 3.794994 4.047069 4.594168 2.462944 19 O 4.578672 4.370490 4.914673 5.026407 2.956663 20 H 5.106526 5.038047 5.528252 5.785634 3.723064 6 7 8 9 10 6 H 0.000000 7 C 2.162558 0.000000 8 H 3.048009 1.097022 0.000000 9 C 2.806938 1.481810 2.130726 0.000000 10 H 2.631691 2.216854 3.028052 1.082208 0.000000 11 C 4.249355 2.582285 2.816427 1.482751 2.220456 12 H 4.718527 2.715385 2.530635 2.139173 3.093645 13 H 4.910122 3.444725 3.630772 2.138989 2.509763 14 H 4.630252 3.131940 3.526401 2.148079 2.708723 15 O 2.047902 2.421910 2.617359 3.759647 4.085778 16 O 2.376405 3.074936 3.493898 4.380164 4.660082 17 H 2.709131 2.783311 3.156262 4.110274 4.557667 18 O 2.775749 1.448399 1.959136 2.427040 3.163097 19 O 2.704700 2.340819 3.209779 2.796114 3.129829 20 H 3.520651 2.807626 3.584639 2.887904 3.277860 11 12 13 14 15 11 C 0.000000 12 H 1.090674 0.000000 13 H 1.090926 1.773121 0.000000 14 H 1.098234 1.756966 1.750626 0.000000 15 O 4.998675 5.025339 5.796522 5.511912 0.000000 16 O 5.557308 5.647082 6.466654 5.816218 1.420656 17 H 5.101176 5.107936 6.090805 5.258448 1.876308 18 O 3.079756 3.094639 4.131480 3.174058 2.817704 19 O 3.507146 3.883917 4.476325 3.267852 3.487136 20 H 3.194479 3.599594 4.148371 2.681700 4.352754 16 17 18 19 20 16 O 0.000000 17 H 0.966308 0.000000 18 O 2.818330 2.126900 0.000000 19 O 3.077374 2.506947 1.428504 0.000000 20 H 4.008897 3.358448 1.873199 0.962154 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 0.135602 2.657519 0.787553 2 6 0 0.969094 2.205163 0.252811 3 1 0 0.952001 2.565808 -0.776452 4 1 0 1.899454 2.526820 0.715519 5 6 0 0.875286 0.690323 0.285317 6 1 0 0.945528 0.316623 1.309015 7 6 0 -0.421054 0.197580 -0.362792 8 1 0 -0.414234 0.520235 -1.411270 9 6 0 -1.657204 0.655367 0.314059 10 1 0 -1.593113 1.009765 1.334582 11 6 0 -2.992887 0.415716 -0.283492 12 1 0 -2.938352 0.343392 -1.370398 13 1 0 -3.696879 1.206287 -0.019840 14 1 0 -3.437557 -0.522447 0.074609 15 8 0 1.999378 0.220297 -0.444274 16 8 0 2.351150 -1.082504 -0.000170 17 1 0 1.678606 -1.628322 -0.428562 18 8 0 -0.408864 -1.238787 -0.548699 19 8 0 -0.533350 -1.871602 0.725928 20 1 0 -1.436982 -2.199803 0.687544 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1581048 1.2590631 0.8831778 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 508.9658926241 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 508.9541310856 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.99D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-15-p131.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000026 -0.000009 -0.000101 Ang= -0.01 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.836076817 A.U. after 8 cycles NFock= 8 Conv=0.45D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7548, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000014690 0.000001601 0.000010668 2 6 0.000009904 -0.000027765 -0.000013624 3 1 0.000002973 0.000010290 -0.000014692 4 1 0.000017574 0.000005268 0.000004904 5 6 0.000009715 0.000010841 0.000024035 6 1 -0.000004351 -0.000010278 0.000025451 7 6 0.000030028 -0.000052130 -0.000058738 8 1 -0.000016557 -0.000007892 -0.000002288 9 6 -0.000012999 0.000038512 0.000017038 10 1 -0.000000107 0.000013025 0.000017128 11 6 0.000004670 0.000015208 0.000024409 12 1 -0.000002513 0.000001448 -0.000025540 13 1 -0.000006844 0.000004245 0.000016149 14 1 -0.000007966 -0.000029406 -0.000022094 15 8 -0.000001280 0.000021647 -0.000031403 16 8 0.000044044 0.000018710 0.000055758 17 1 -0.000051109 -0.000024563 -0.000042043 18 8 0.000006008 -0.000018654 0.000074723 19 8 0.000060110 0.000058723 -0.000063507 20 1 -0.000066612 -0.000028827 0.000003663 ------------------------------------------------------------------- Cartesian Forces: Max 0.000074723 RMS 0.000029123 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000071218 RMS 0.000017815 Search for a local minimum. Step number 13 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 DE= -2.91D-07 DEPred=-2.34D-07 R= 1.24D+00 Trust test= 1.24D+00 RLast= 8.62D-03 DXMaxT set to 3.71D-01 ITU= 0 0 1 1 1 1 1 0 -1 0 -1 1 0 Eigenvalues --- 0.00123 0.00209 0.00389 0.00470 0.00687 Eigenvalues --- 0.01018 0.01469 0.01634 0.02957 0.04380 Eigenvalues --- 0.04531 0.05229 0.05602 0.05665 0.05734 Eigenvalues --- 0.07096 0.07176 0.07993 0.08672 0.15730 Eigenvalues --- 0.15950 0.15979 0.16002 0.16017 0.16073 Eigenvalues --- 0.16135 0.16792 0.17265 0.18305 0.19804 Eigenvalues --- 0.20309 0.21982 0.24360 0.26882 0.29273 Eigenvalues --- 0.30945 0.33082 0.33241 0.33404 0.33688 Eigenvalues --- 0.33774 0.34073 0.34096 0.34284 0.34346 Eigenvalues --- 0.34408 0.34863 0.35131 0.37099 0.39994 Eigenvalues --- 0.42104 0.44351 0.52168 0.63044 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-5.31486803D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.60530 -0.44675 -0.17209 0.01075 0.00279 Iteration 1 RMS(Cart)= 0.00212211 RMS(Int)= 0.00000547 Iteration 2 RMS(Cart)= 0.00000566 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05736 0.00002 -0.00002 0.00001 -0.00001 2.05735 R2 2.06122 0.00002 -0.00003 0.00002 0.00000 2.06122 R3 2.05549 0.00002 -0.00003 0.00002 -0.00001 2.05548 R4 2.86877 -0.00001 0.00005 -0.00002 0.00003 2.86880 R5 2.06365 0.00003 -0.00005 0.00005 0.00000 2.06365 R6 2.89279 0.00002 -0.00011 0.00004 -0.00007 2.89272 R7 2.68368 0.00000 -0.00002 -0.00003 -0.00005 2.68363 R8 2.07307 0.00000 0.00000 0.00001 0.00000 2.07308 R9 2.80022 0.00004 -0.00028 -0.00003 -0.00031 2.79990 R10 2.73708 -0.00001 0.00043 0.00016 0.00059 2.73767 R11 2.04508 0.00002 -0.00003 0.00002 -0.00001 2.04507 R12 2.80199 0.00002 -0.00002 0.00003 0.00001 2.80200 R13 2.06108 0.00003 -0.00001 0.00006 0.00005 2.06112 R14 2.06155 0.00001 -0.00007 -0.00004 -0.00011 2.06144 R15 2.07536 0.00002 -0.00004 0.00004 0.00001 2.07537 R16 2.68465 0.00001 -0.00012 -0.00008 -0.00020 2.68445 R17 1.82606 0.00007 -0.00005 0.00006 0.00001 1.82607 R18 2.69948 -0.00007 0.00019 -0.00014 0.00004 2.69953 R19 1.81821 0.00007 -0.00009 0.00006 -0.00003 1.81818 A1 1.89031 0.00000 -0.00001 0.00001 0.00000 1.89031 A2 1.89971 0.00000 0.00001 0.00000 0.00000 1.89971 A3 1.93562 -0.00001 -0.00002 -0.00004 -0.00006 1.93556 A4 1.89340 0.00000 0.00002 -0.00001 0.00001 1.89341 A5 1.92748 0.00001 -0.00002 0.00005 0.00004 1.92752 A6 1.91647 0.00000 0.00001 0.00000 0.00001 1.91648 A7 1.93646 0.00000 -0.00006 0.00001 -0.00005 1.93641 A8 1.94385 0.00001 0.00007 0.00003 0.00011 1.94396 A9 1.84455 -0.00001 0.00018 -0.00009 0.00009 1.84465 A10 1.91899 -0.00001 -0.00001 0.00002 0.00001 1.91900 A11 1.89381 0.00001 -0.00007 0.00005 -0.00001 1.89379 A12 1.92438 -0.00001 -0.00013 -0.00002 -0.00015 1.92423 A13 1.88043 0.00001 -0.00011 0.00008 -0.00003 1.88040 A14 1.99722 -0.00001 0.00031 0.00012 0.00043 1.99765 A15 1.94596 0.00000 -0.00023 -0.00009 -0.00032 1.94564 A16 1.92931 0.00000 0.00014 0.00006 0.00020 1.92951 A17 1.74056 0.00000 -0.00013 -0.00006 -0.00020 1.74036 A18 1.95198 0.00000 -0.00005 -0.00012 -0.00016 1.95182 A19 2.07431 0.00001 -0.00004 0.00002 -0.00001 2.07430 A20 2.11468 -0.00002 0.00012 -0.00011 0.00001 2.11469 A21 2.07866 0.00001 -0.00002 0.00003 0.00001 2.07866 A22 1.94688 0.00000 -0.00002 -0.00004 -0.00006 1.94682 A23 1.94635 -0.00001 0.00002 0.00001 0.00003 1.94638 A24 1.95131 0.00002 -0.00010 0.00007 -0.00003 1.95128 A25 1.89775 0.00000 0.00004 0.00006 0.00010 1.89786 A26 1.86350 -0.00002 -0.00007 -0.00023 -0.00030 1.86320 A27 1.85351 0.00000 0.00014 0.00013 0.00027 1.85378 A28 1.91655 -0.00004 0.00008 -0.00005 0.00002 1.91658 A29 1.77937 -0.00003 0.00014 -0.00008 0.00005 1.77943 A30 1.90080 0.00000 -0.00007 0.00000 -0.00007 1.90074 A31 1.76946 0.00001 0.00000 0.00009 0.00010 1.76955 D1 -1.09890 0.00000 0.00005 0.00015 0.00020 -1.09871 D2 1.04495 0.00000 0.00005 0.00020 0.00025 1.04519 D3 3.13486 0.00000 0.00005 0.00014 0.00018 3.13505 D4 3.08858 0.00000 0.00008 0.00014 0.00021 3.08880 D5 -1.05075 0.00000 0.00008 0.00019 0.00027 -1.05049 D6 1.03916 0.00000 0.00008 0.00012 0.00020 1.03936 D7 1.00133 0.00000 0.00005 0.00012 0.00017 1.00150 D8 -3.13800 0.00000 0.00005 0.00017 0.00022 -3.13778 D9 -1.04809 0.00000 0.00005 0.00010 0.00016 -1.04793 D10 1.07057 -0.00001 0.00081 -0.00005 0.00076 1.07133 D11 -1.08256 -0.00001 0.00049 -0.00027 0.00022 -1.08233 D12 2.96355 0.00000 0.00049 -0.00013 0.00036 2.96391 D13 -3.05878 0.00000 0.00079 -0.00001 0.00078 -3.05800 D14 1.07128 0.00000 0.00047 -0.00023 0.00024 1.07152 D15 -1.16580 0.00001 0.00047 -0.00009 0.00038 -1.16542 D16 -0.97138 0.00000 0.00062 0.00005 0.00067 -0.97071 D17 -3.12451 0.00000 0.00030 -0.00017 0.00014 -3.12437 D18 0.92160 0.00001 0.00030 -0.00003 0.00027 0.92187 D19 2.68966 0.00000 0.00006 -0.00023 -0.00017 2.68949 D20 0.61175 0.00000 0.00006 -0.00022 -0.00016 0.61160 D21 -1.49084 0.00001 0.00019 -0.00026 -0.00007 -1.49091 D22 -0.33019 0.00000 -0.00021 -0.00014 -0.00036 -0.33055 D23 3.00166 0.00000 -0.00059 0.00020 -0.00039 3.00126 D24 -2.45679 -0.00001 -0.00041 -0.00038 -0.00079 -2.45758 D25 0.87505 0.00000 -0.00079 -0.00004 -0.00083 0.87423 D26 1.90384 -0.00001 -0.00031 -0.00027 -0.00058 1.90326 D27 -1.04750 0.00000 -0.00068 0.00007 -0.00061 -1.04811 D28 1.24693 -0.00001 0.00026 0.00021 0.00048 1.24741 D29 -3.05420 0.00001 0.00000 0.00023 0.00023 -3.05397 D30 -1.01414 0.00001 0.00007 0.00022 0.00029 -1.01385 D31 -0.47593 -0.00001 -0.00193 -0.00361 -0.00554 -0.48147 D32 -2.60162 -0.00001 -0.00198 -0.00367 -0.00565 -2.60727 D33 1.60934 -0.00002 -0.00210 -0.00389 -0.00599 1.60335 D34 2.85638 -0.00001 -0.00231 -0.00327 -0.00557 2.85080 D35 0.73069 -0.00001 -0.00236 -0.00332 -0.00568 0.72501 D36 -1.34153 -0.00002 -0.00248 -0.00354 -0.00602 -1.34756 D37 1.34466 0.00001 -0.00076 0.00052 -0.00025 1.34441 D38 1.86794 0.00000 -0.00037 0.00046 0.00009 1.86803 Item Value Threshold Converged? Maximum Force 0.000071 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.010694 0.001800 NO RMS Displacement 0.002122 0.001200 NO Predicted change in Energy=-2.519230D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.007639 2.642313 0.860911 2 6 0 0.860056 2.244458 0.312849 3 1 0 0.825814 2.635466 -0.704832 4 1 0 1.775503 2.593116 0.785628 5 6 0 0.834227 0.726640 0.298742 6 1 0 0.921930 0.325240 1.310537 7 6 0 -0.439124 0.196320 -0.365011 8 1 0 -0.447135 0.550325 -1.403317 9 6 0 -1.694306 0.577063 0.324065 10 1 0 -1.645980 0.902362 1.355088 11 6 0 -3.018010 0.296289 -0.282183 12 1 0 -2.961487 0.265568 -1.370984 13 1 0 -3.758114 1.042758 0.009396 14 1 0 -3.417303 -0.674206 0.041594 15 8 0 1.977620 0.329961 -0.444248 16 8 0 2.387777 -0.968621 -0.040006 17 1 0 1.739890 -1.530729 -0.485027 18 8 0 -0.362350 -1.232072 -0.594302 19 8 0 -0.458167 -1.908060 0.660509 20 1 0 -1.346074 -2.275335 0.611124 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088703 0.000000 3 H 1.766637 1.090750 0.000000 4 H 1.770150 1.087716 1.767816 0.000000 5 C 2.160806 1.518103 2.156582 2.146344 0.000000 6 H 2.531190 2.163933 3.067262 2.479391 1.092037 7 C 2.772248 2.518379 2.768569 3.460227 1.530761 8 H 3.116081 2.743003 2.540884 3.728887 2.137751 9 C 2.729483 3.050426 3.412720 4.039442 2.533080 10 H 2.450733 3.027821 3.654679 3.858689 2.701513 11 C 3.995627 4.380504 4.519442 5.421568 3.919490 12 H 4.409759 4.621200 4.517059 5.701537 4.172291 13 H 4.179060 4.781596 4.905021 5.798884 4.612293 14 H 4.837438 5.185362 5.432782 6.180147 4.483749 15 O 3.306242 2.342530 2.590350 2.583664 1.420118 16 O 4.417641 3.575236 3.983863 3.707091 2.324259 17 H 4.714501 3.957619 4.270951 4.315313 2.555432 18 O 4.155164 3.795189 4.047443 4.594201 2.462900 19 O 4.578540 4.370582 4.914915 5.026482 2.956823 20 H 5.106681 5.038304 5.528544 5.785889 3.723325 6 7 8 9 10 6 H 0.000000 7 C 2.162533 0.000000 8 H 3.047952 1.097025 0.000000 9 C 2.807354 1.481646 2.130728 0.000000 10 H 2.632341 2.216695 3.028194 1.082203 0.000000 11 C 4.249791 2.582151 2.816180 1.482755 2.220461 12 H 4.719645 2.716448 2.530632 2.139151 3.093143 13 H 4.910256 3.445625 3.633295 2.138969 2.508328 14 H 4.630125 3.129328 3.522662 2.148065 2.710797 15 O 2.047871 2.421733 2.616832 3.759575 4.086041 16 O 2.376289 3.074749 3.493213 4.380078 4.660264 17 H 2.708824 2.783021 3.155490 4.109881 4.557420 18 O 2.775429 1.448714 1.959242 2.427030 3.162853 19 O 2.704595 2.341040 3.209853 2.795902 3.129187 20 H 3.520797 2.807931 3.584748 2.887879 3.277375 11 12 13 14 15 11 C 0.000000 12 H 1.090700 0.000000 13 H 1.090866 1.773158 0.000000 14 H 1.098239 1.756793 1.750758 0.000000 15 O 4.998371 5.025710 5.797630 5.509046 0.000000 16 O 5.557083 5.648836 6.466843 5.813114 1.420547 17 H 5.100662 5.110240 6.090594 5.254294 1.876257 18 O 3.079908 3.098657 4.131648 3.169909 2.817431 19 O 3.507223 3.888217 4.474474 3.265262 3.487446 20 H 3.194780 3.604789 4.146053 2.679174 4.352966 16 17 18 19 20 16 O 0.000000 17 H 0.966315 0.000000 18 O 2.817773 2.126158 0.000000 19 O 3.077769 2.507208 1.428528 0.000000 20 H 4.009128 3.358446 1.873276 0.962137 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 0.136384 2.657371 0.788572 2 6 0 0.969565 2.205075 0.253303 3 1 0 0.952066 2.566083 -0.775824 4 1 0 1.900180 2.526415 0.715712 5 6 0 0.875467 0.690231 0.285381 6 1 0 0.945900 0.316261 1.308969 7 6 0 -0.421027 0.197791 -0.362565 8 1 0 -0.414004 0.520042 -1.411168 9 6 0 -1.657213 0.655411 0.313972 10 1 0 -1.593407 1.009426 1.334642 11 6 0 -2.992732 0.416164 -0.284117 12 1 0 -2.938592 0.349817 -1.371450 13 1 0 -3.698252 1.203702 -0.015763 14 1 0 -3.435001 -0.525082 0.068845 15 8 0 1.999212 0.220086 -0.444616 16 8 0 2.350884 -1.082734 -0.000833 17 1 0 1.677981 -1.628401 -0.428868 18 8 0 -0.408789 -1.238923 -0.548240 19 8 0 -0.533834 -1.871424 0.726514 20 1 0 -1.437406 -2.199710 0.687883 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1579378 1.2590725 0.8832121 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 508.9667318275 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 508.9549699421 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.99D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-15-p131.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000067 0.000002 0.000058 Ang= -0.01 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.836077166 A.U. after 8 cycles NFock= 8 Conv=0.58D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7548, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000019140 0.000004475 0.000012754 2 6 0.000000839 -0.000041007 -0.000021414 3 1 0.000003869 0.000009837 -0.000015983 4 1 0.000019610 0.000003704 0.000006136 5 6 -0.000005361 0.000027154 0.000049517 6 1 -0.000006632 -0.000010602 0.000026836 7 6 0.000085872 -0.000203780 -0.000138882 8 1 -0.000027402 0.000003689 0.000005630 9 6 -0.000056280 0.000093679 0.000060492 10 1 0.000004699 0.000008306 0.000020086 11 6 0.000027735 0.000010472 0.000018750 12 1 -0.000003780 0.000000849 -0.000028881 13 1 -0.000011401 0.000005747 0.000015197 14 1 -0.000016370 -0.000032046 -0.000018731 15 8 -0.000003103 0.000078137 -0.000053924 16 8 0.000073758 -0.000039861 0.000075717 17 1 -0.000052300 -0.000019882 -0.000040849 18 8 -0.000026948 0.000057696 0.000110983 19 8 0.000094667 0.000073255 -0.000075860 20 1 -0.000082334 -0.000029821 -0.000007575 ------------------------------------------------------------------- Cartesian Forces: Max 0.000203780 RMS 0.000052845 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000104005 RMS 0.000028112 Search for a local minimum. Step number 14 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 DE= -3.49D-07 DEPred=-2.52D-07 R= 1.38D+00 Trust test= 1.38D+00 RLast= 1.43D-02 DXMaxT set to 3.71D-01 ITU= 0 0 0 1 1 1 1 1 0 -1 0 -1 1 0 Eigenvalues --- 0.00082 0.00146 0.00388 0.00483 0.00695 Eigenvalues --- 0.01006 0.01491 0.01665 0.02940 0.04394 Eigenvalues --- 0.04527 0.05308 0.05609 0.05705 0.05806 Eigenvalues --- 0.07095 0.07165 0.07983 0.08692 0.15732 Eigenvalues --- 0.15951 0.15983 0.16006 0.16016 0.16080 Eigenvalues --- 0.16115 0.16731 0.17219 0.18436 0.19781 Eigenvalues --- 0.20851 0.22203 0.24586 0.27356 0.29262 Eigenvalues --- 0.31352 0.33144 0.33335 0.33545 0.33738 Eigenvalues --- 0.33834 0.34084 0.34117 0.34306 0.34362 Eigenvalues --- 0.34765 0.34993 0.35580 0.36748 0.39778 Eigenvalues --- 0.43328 0.50652 0.52040 0.64449 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-9.85044056D-08. DidBck=F Rises=F RFO-DIIS coefs: 2.07657 -0.95807 -0.33386 0.19907 0.01628 Iteration 1 RMS(Cart)= 0.00383680 RMS(Int)= 0.00001729 Iteration 2 RMS(Cart)= 0.00001796 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05735 0.00002 0.00001 0.00004 0.00005 2.05740 R2 2.06122 0.00002 0.00001 0.00002 0.00003 2.06125 R3 2.05548 0.00002 0.00001 0.00001 0.00003 2.05551 R4 2.86880 -0.00002 0.00002 0.00001 0.00003 2.86882 R5 2.06365 0.00003 0.00003 0.00001 0.00004 2.06369 R6 2.89272 0.00003 -0.00001 -0.00002 -0.00004 2.89268 R7 2.68363 0.00002 -0.00004 0.00003 -0.00001 2.68362 R8 2.07308 0.00000 0.00001 -0.00003 -0.00002 2.07306 R9 2.79990 0.00010 -0.00026 0.00009 -0.00017 2.79973 R10 2.73767 -0.00010 0.00058 0.00000 0.00057 2.73825 R11 2.04507 0.00002 0.00000 0.00003 0.00003 2.04510 R12 2.80200 0.00001 0.00003 0.00000 0.00003 2.80203 R13 2.06112 0.00003 0.00007 0.00006 0.00013 2.06126 R14 2.06144 0.00001 -0.00010 -0.00005 -0.00014 2.06130 R15 2.07537 0.00003 0.00004 0.00004 0.00008 2.07545 R16 2.68445 0.00007 -0.00021 0.00011 -0.00010 2.68435 R17 1.82607 0.00006 0.00006 0.00001 0.00007 1.82614 R18 2.69953 -0.00009 0.00000 -0.00015 -0.00015 2.69938 R19 1.81818 0.00009 0.00001 0.00005 0.00006 1.81823 A1 1.89031 0.00000 0.00000 -0.00001 0.00000 1.89030 A2 1.89971 0.00000 0.00001 0.00001 0.00002 1.89973 A3 1.93556 -0.00001 -0.00008 0.00000 -0.00008 1.93548 A4 1.89341 0.00000 0.00000 -0.00001 0.00000 1.89341 A5 1.92752 0.00001 0.00004 0.00003 0.00008 1.92759 A6 1.91648 0.00000 0.00003 -0.00003 0.00000 1.91648 A7 1.93641 0.00001 -0.00006 0.00000 -0.00006 1.93635 A8 1.94396 -0.00001 0.00011 -0.00008 0.00003 1.94399 A9 1.84465 -0.00001 0.00007 0.00014 0.00020 1.84485 A10 1.91900 0.00000 -0.00001 -0.00005 -0.00006 1.91894 A11 1.89379 0.00000 0.00000 0.00003 0.00003 1.89382 A12 1.92423 0.00002 -0.00011 -0.00002 -0.00013 1.92409 A13 1.88040 0.00003 0.00002 0.00009 0.00011 1.88051 A14 1.99765 -0.00006 0.00038 -0.00014 0.00024 1.99789 A15 1.94564 0.00003 -0.00030 -0.00003 -0.00033 1.94531 A16 1.92951 0.00000 0.00014 -0.00001 0.00013 1.92964 A17 1.74036 -0.00001 -0.00016 0.00005 -0.00011 1.74026 A18 1.95182 0.00002 -0.00014 0.00007 -0.00008 1.95174 A19 2.07430 0.00001 0.00000 -0.00004 -0.00005 2.07425 A20 2.11469 -0.00004 -0.00005 -0.00009 -0.00014 2.11455 A21 2.07866 0.00002 0.00002 0.00008 0.00010 2.07876 A22 1.94682 0.00000 -0.00008 -0.00002 -0.00010 1.94672 A23 1.94638 0.00000 0.00003 0.00003 0.00006 1.94644 A24 1.95128 0.00003 0.00001 0.00005 0.00006 1.95134 A25 1.89786 0.00000 0.00011 0.00003 0.00014 1.89800 A26 1.86320 -0.00002 -0.00035 -0.00023 -0.00057 1.86262 A27 1.85378 -0.00001 0.00027 0.00014 0.00041 1.85419 A28 1.91658 -0.00003 -0.00004 0.00010 0.00007 1.91664 A29 1.77943 -0.00004 -0.00007 0.00015 0.00008 1.77950 A30 1.90074 0.00001 -0.00002 -0.00001 -0.00004 1.90070 A31 1.76955 -0.00001 0.00012 0.00000 0.00012 1.76968 D1 -1.09871 0.00000 0.00017 0.00008 0.00026 -1.09845 D2 1.04519 0.00000 0.00020 -0.00004 0.00016 1.04535 D3 3.13505 0.00000 0.00017 -0.00003 0.00014 3.13518 D4 3.08880 0.00000 0.00019 0.00007 0.00027 3.08906 D5 -1.05049 -0.00001 0.00022 -0.00005 0.00017 -1.05032 D6 1.03936 0.00000 0.00019 -0.00004 0.00015 1.03951 D7 1.00150 0.00000 0.00015 0.00008 0.00022 1.00172 D8 -3.13778 -0.00001 0.00017 -0.00005 0.00012 -3.13766 D9 -1.04793 0.00000 0.00014 -0.00004 0.00010 -1.04783 D10 1.07133 -0.00002 0.00091 0.00034 0.00124 1.07258 D11 -1.08233 0.00000 0.00045 0.00038 0.00083 -1.08151 D12 2.96391 0.00000 0.00059 0.00043 0.00102 2.96493 D13 -3.05800 -0.00002 0.00090 0.00024 0.00115 -3.05685 D14 1.07152 0.00000 0.00045 0.00029 0.00073 1.07225 D15 -1.16542 0.00000 0.00059 0.00034 0.00093 -1.16450 D16 -0.97071 0.00000 0.00083 0.00023 0.00106 -0.96965 D17 -3.12437 0.00002 0.00037 0.00027 0.00064 -3.12373 D18 0.92187 0.00002 0.00051 0.00033 0.00084 0.92271 D19 2.68949 0.00001 -0.00005 -0.00002 -0.00007 2.68942 D20 0.61160 0.00000 -0.00001 -0.00011 -0.00012 0.61147 D21 -1.49091 -0.00001 0.00006 -0.00005 0.00002 -1.49089 D22 -0.33055 -0.00001 -0.00016 -0.00168 -0.00184 -0.33239 D23 3.00126 0.00000 0.00004 -0.00139 -0.00135 2.99992 D24 -2.45758 0.00000 -0.00057 -0.00169 -0.00226 -2.45984 D25 0.87423 0.00000 -0.00037 -0.00140 -0.00177 0.87246 D26 1.90326 -0.00001 -0.00038 -0.00178 -0.00216 1.90110 D27 -1.04811 0.00000 -0.00018 -0.00149 -0.00167 -1.04978 D28 1.24741 -0.00003 0.00012 -0.00032 -0.00020 1.24720 D29 -3.05397 0.00001 -0.00005 -0.00019 -0.00025 -3.05421 D30 -1.01385 0.00001 -0.00003 -0.00016 -0.00019 -1.01403 D31 -0.48147 -0.00001 -0.00605 -0.00377 -0.00982 -0.49129 D32 -2.60727 -0.00001 -0.00616 -0.00382 -0.00998 -2.61725 D33 1.60335 -0.00002 -0.00653 -0.00404 -0.01057 1.59278 D34 2.85080 -0.00001 -0.00584 -0.00347 -0.00931 2.84150 D35 0.72501 -0.00001 -0.00595 -0.00351 -0.00947 0.71554 D36 -1.34756 -0.00001 -0.00633 -0.00374 -0.01006 -1.35762 D37 1.34441 0.00000 -0.00003 -0.00038 -0.00041 1.34401 D38 1.86803 0.00000 -0.00052 -0.00065 -0.00117 1.86686 Item Value Threshold Converged? Maximum Force 0.000104 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.020789 0.001800 NO RMS Displacement 0.003837 0.001200 NO Predicted change in Energy=-2.979771D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.007636 2.642072 0.860719 2 6 0 0.859871 2.244329 0.312242 3 1 0 0.824992 2.635202 -0.705485 4 1 0 1.775513 2.593250 0.784481 5 6 0 0.834301 0.726490 0.298464 6 1 0 0.922376 0.325371 1.310361 7 6 0 -0.439186 0.195768 -0.364662 8 1 0 -0.447144 0.548406 -1.403422 9 6 0 -1.694347 0.577133 0.323911 10 1 0 -1.646270 0.901710 1.355191 11 6 0 -3.017889 0.297275 -0.283155 12 1 0 -2.962576 0.276569 -1.372326 13 1 0 -3.760197 1.038368 0.016150 14 1 0 -3.413155 -0.677824 0.031752 15 8 0 1.977382 0.329582 -0.444871 16 8 0 2.387826 -0.968780 -0.040397 17 1 0 1.739562 -1.531156 -0.484611 18 8 0 -0.362309 -1.233195 -0.592274 19 8 0 -0.457839 -1.907580 0.663332 20 1 0 -1.346140 -2.274135 0.615136 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088729 0.000000 3 H 1.766668 1.090765 0.000000 4 H 1.770194 1.087730 1.767838 0.000000 5 C 2.160778 1.518117 2.156660 2.146366 0.000000 6 H 2.531014 2.163919 3.067318 2.479449 1.092057 7 C 2.772294 2.518402 2.768600 3.460252 1.530742 8 H 3.117146 2.743710 2.541685 3.729412 2.137810 9 C 2.729264 3.050198 3.412093 4.039404 2.533183 10 H 2.451279 3.028384 3.654931 3.859484 2.701964 11 C 3.995037 4.379787 4.517964 5.421074 3.919422 12 H 4.405025 4.617461 4.511485 5.698097 4.172558 13 H 4.181115 4.784040 4.908625 5.801041 4.613716 14 H 4.838461 5.184245 5.429692 6.179709 4.481530 15 O 3.306369 2.342714 2.590716 2.583844 1.420112 16 O 4.417643 3.575342 3.984153 3.707210 2.324265 17 H 4.714373 3.957666 4.271272 4.315393 2.555322 18 O 4.155207 3.795398 4.048086 4.594281 2.462855 19 O 4.577659 4.370122 4.914894 5.025934 2.956532 20 H 5.105107 5.037335 5.528060 5.784880 3.722681 6 7 8 9 10 6 H 0.000000 7 C 2.162487 0.000000 8 H 3.047942 1.097014 0.000000 9 C 2.807795 1.481554 2.130732 0.000000 10 H 2.632892 2.216597 3.028642 1.082220 0.000000 11 C 4.250385 2.581987 2.815456 1.482771 2.220553 12 H 4.721445 2.718347 2.530268 2.139149 3.092379 13 H 4.910177 3.447334 3.637522 2.138969 2.506071 14 H 4.630126 3.124868 3.515763 2.148156 2.714461 15 O 2.047899 2.421598 2.616301 3.759508 4.086369 16 O 2.376324 3.074624 3.492384 4.380263 4.660507 17 H 2.708581 2.782731 3.154437 4.109784 4.557145 18 O 2.774809 1.449018 1.959403 2.427140 3.162119 19 O 2.703648 2.341194 3.209900 2.796061 3.127802 20 H 3.519508 2.807666 3.584622 2.887177 3.274714 11 12 13 14 15 11 C 0.000000 12 H 1.090771 0.000000 13 H 1.090791 1.773246 0.000000 14 H 1.098280 1.756509 1.750999 0.000000 15 O 4.997992 5.026546 5.799546 5.504537 0.000000 16 O 5.557299 5.652585 6.467613 5.808721 1.420495 17 H 5.100694 5.115271 6.091023 5.248361 1.876295 18 O 3.080583 3.106325 4.132290 3.163148 2.817473 19 O 3.508715 3.897193 4.472474 3.262681 3.487593 20 H 3.195907 3.615101 4.142358 2.676022 4.353017 16 17 18 19 20 16 O 0.000000 17 H 0.966354 0.000000 18 O 2.817397 2.125614 0.000000 19 O 3.078049 2.507596 1.428450 0.000000 20 H 4.009511 3.359020 1.873318 0.962167 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 0.135005 2.656646 0.790282 2 6 0 0.968266 2.205299 0.254285 3 1 0 0.950017 2.567020 -0.774594 4 1 0 1.898898 2.526961 0.716469 5 6 0 0.875169 0.690360 0.285467 6 1 0 0.946102 0.315868 1.308850 7 6 0 -0.421193 0.197428 -0.362325 8 1 0 -0.414267 0.519148 -1.411081 9 6 0 -1.657600 0.654501 0.313976 10 1 0 -1.594318 1.007022 1.335213 11 6 0 -2.992760 0.415963 -0.285240 12 1 0 -2.939278 0.360563 -1.373289 13 1 0 -3.701120 1.197896 -0.008418 14 1 0 -3.430778 -0.530824 0.058207 15 8 0 1.998872 0.221132 -0.445172 16 8 0 2.351451 -1.081658 -0.002192 17 1 0 1.678455 -1.627539 -0.429896 18 8 0 -0.408158 -1.239655 -0.547463 19 8 0 -0.532617 -1.871633 0.727520 20 1 0 -1.436387 -2.199560 0.689730 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1575552 1.2590633 0.8832656 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 508.9626027797 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 508.9508400037 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.99D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-15-p131.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000149 -0.000015 -0.000222 Ang= -0.03 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.836077628 A.U. after 9 cycles NFock= 9 Conv=0.53D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7548, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000004410 -0.000000277 0.000004894 2 6 0.000008510 -0.000042212 -0.000027872 3 1 0.000003840 0.000003790 -0.000007963 4 1 0.000011835 0.000001635 0.000002584 5 6 -0.000033233 0.000025067 0.000066126 6 1 -0.000005075 -0.000006028 0.000015238 7 6 0.000132541 -0.000325590 -0.000180436 8 1 -0.000030618 0.000015985 0.000015838 9 6 -0.000095900 0.000114540 0.000090906 10 1 0.000008072 -0.000001192 0.000008135 11 6 0.000039028 0.000004782 0.000011713 12 1 -0.000003903 0.000002470 -0.000017275 13 1 -0.000008801 -0.000000304 0.000008582 14 1 -0.000015895 -0.000020925 -0.000015606 15 8 -0.000004189 0.000120180 -0.000066230 16 8 0.000070679 -0.000084558 0.000080024 17 1 -0.000035292 0.000005966 -0.000026992 18 8 -0.000051956 0.000158679 0.000101794 19 8 0.000069316 0.000050437 -0.000055098 20 1 -0.000054551 -0.000022444 -0.000008360 ------------------------------------------------------------------- Cartesian Forces: Max 0.000325590 RMS 0.000069794 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000191264 RMS 0.000035038 Search for a local minimum. Step number 15 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 DE= -4.62D-07 DEPred=-2.98D-07 R= 1.55D+00 Trust test= 1.55D+00 RLast= 2.49D-02 DXMaxT set to 3.71D-01 ITU= 0 0 0 0 1 1 1 1 1 0 -1 0 -1 1 0 Eigenvalues --- 0.00042 0.00141 0.00387 0.00495 0.00703 Eigenvalues --- 0.00993 0.01512 0.01681 0.02962 0.04429 Eigenvalues --- 0.04561 0.05335 0.05611 0.05708 0.05780 Eigenvalues --- 0.07096 0.07158 0.07942 0.08672 0.15728 Eigenvalues --- 0.15940 0.15988 0.16004 0.16022 0.16069 Eigenvalues --- 0.16112 0.16703 0.17328 0.18476 0.19912 Eigenvalues --- 0.20639 0.22031 0.24736 0.27427 0.29317 Eigenvalues --- 0.31520 0.33137 0.33325 0.33541 0.33692 Eigenvalues --- 0.33847 0.34073 0.34110 0.34251 0.34331 Eigenvalues --- 0.34467 0.34962 0.35670 0.37633 0.39907 Eigenvalues --- 0.43637 0.51557 0.53540 0.64617 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-1.60734549D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.49484 -1.17061 -1.13985 0.66269 0.15292 Iteration 1 RMS(Cart)= 0.00701503 RMS(Int)= 0.00006053 Iteration 2 RMS(Cart)= 0.00006282 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 2.05740 0.00001 0.00010 -0.00005 0.00005 2.05745 R2 2.06125 0.00001 0.00008 -0.00004 0.00003 2.06128 R3 2.05551 0.00001 0.00007 -0.00002 0.00005 2.05556 R4 2.86882 -0.00003 -0.00001 -0.00002 -0.00003 2.86879 R5 2.06369 0.00002 0.00012 -0.00006 0.00005 2.06374 R6 2.89268 0.00004 0.00005 0.00000 0.00005 2.89273 R7 2.68362 0.00002 -0.00001 0.00000 -0.00001 2.68362 R8 2.07306 -0.00001 -0.00003 -0.00004 -0.00007 2.07299 R9 2.79973 0.00013 0.00000 0.00009 0.00009 2.79982 R10 2.73825 -0.00019 0.00050 -0.00020 0.00029 2.73854 R11 2.04510 0.00001 0.00009 -0.00006 0.00003 2.04513 R12 2.80203 0.00000 0.00008 -0.00006 0.00002 2.80205 R13 2.06126 0.00002 0.00023 0.00001 0.00024 2.06150 R14 2.06130 0.00001 -0.00016 -0.00010 -0.00026 2.06104 R15 2.07545 0.00002 0.00017 -0.00001 0.00015 2.07560 R16 2.68435 0.00010 -0.00005 0.00005 0.00000 2.68435 R17 1.82614 0.00003 0.00017 -0.00007 0.00010 1.82624 R18 2.69938 -0.00007 -0.00044 0.00017 -0.00027 2.69910 R19 1.81823 0.00006 0.00019 -0.00009 0.00010 1.81834 A1 1.89030 0.00000 0.00000 0.00000 0.00000 1.89031 A2 1.89973 0.00000 0.00002 0.00000 0.00002 1.89975 A3 1.93548 0.00000 -0.00012 0.00000 -0.00012 1.93536 A4 1.89341 0.00000 -0.00003 0.00001 -0.00002 1.89339 A5 1.92759 0.00000 0.00015 -0.00006 0.00009 1.92768 A6 1.91648 0.00000 -0.00002 0.00005 0.00003 1.91651 A7 1.93635 0.00002 -0.00002 0.00001 -0.00002 1.93634 A8 1.94399 -0.00002 -0.00001 0.00005 0.00004 1.94403 A9 1.84485 -0.00004 0.00011 -0.00007 0.00004 1.84489 A10 1.91894 -0.00001 -0.00008 0.00000 -0.00009 1.91886 A11 1.89382 0.00000 0.00012 -0.00007 0.00005 1.89387 A12 1.92409 0.00004 -0.00011 0.00008 -0.00003 1.92406 A13 1.88051 0.00003 0.00029 -0.00009 0.00020 1.88071 A14 1.99789 -0.00008 0.00010 -0.00010 0.00001 1.99790 A15 1.94531 0.00005 -0.00031 0.00014 -0.00017 1.94514 A16 1.92964 0.00000 0.00009 -0.00014 -0.00005 1.92960 A17 1.74026 -0.00001 -0.00005 0.00013 0.00008 1.74033 A18 1.95174 0.00002 -0.00012 0.00007 -0.00005 1.95169 A19 2.07425 0.00001 -0.00003 -0.00006 -0.00009 2.07416 A20 2.11455 -0.00005 -0.00034 -0.00013 -0.00048 2.11407 A21 2.07876 0.00003 0.00017 0.00014 0.00031 2.07908 A22 1.94672 0.00000 -0.00014 -0.00006 -0.00021 1.94651 A23 1.94644 0.00000 0.00007 0.00011 0.00018 1.94662 A24 1.95134 0.00002 0.00021 -0.00002 0.00019 1.95154 A25 1.89800 0.00000 0.00020 0.00001 0.00021 1.89821 A26 1.86262 -0.00002 -0.00086 -0.00020 -0.00106 1.86156 A27 1.85419 -0.00001 0.00052 0.00016 0.00068 1.85487 A28 1.91664 -0.00004 0.00001 -0.00009 -0.00008 1.91657 A29 1.77950 -0.00006 -0.00002 -0.00017 -0.00018 1.77932 A30 1.90070 0.00002 0.00001 0.00004 0.00005 1.90075 A31 1.76968 -0.00001 0.00022 0.00006 0.00028 1.76995 D1 -1.09845 0.00000 0.00040 -0.00007 0.00033 -1.09813 D2 1.04535 -0.00001 0.00027 -0.00004 0.00023 1.04559 D3 3.13518 0.00001 0.00020 0.00005 0.00025 3.13543 D4 3.08906 0.00000 0.00037 -0.00003 0.00034 3.08940 D5 -1.05032 -0.00001 0.00025 0.00000 0.00025 -1.05007 D6 1.03951 0.00001 0.00018 0.00009 0.00026 1.03977 D7 1.00172 0.00000 0.00033 -0.00004 0.00029 1.00202 D8 -3.13766 -0.00001 0.00020 0.00000 0.00020 -3.13745 D9 -1.04783 0.00001 0.00013 0.00008 0.00022 -1.04761 D10 1.07258 -0.00004 0.00102 -0.00048 0.00054 1.07311 D11 -1.08151 0.00000 0.00061 -0.00017 0.00044 -1.08107 D12 2.96493 -0.00001 0.00096 -0.00031 0.00065 2.96559 D13 -3.05685 -0.00003 0.00093 -0.00044 0.00049 -3.05637 D14 1.07225 0.00000 0.00052 -0.00013 0.00039 1.07263 D15 -1.16450 0.00000 0.00087 -0.00027 0.00060 -1.16389 D16 -0.96965 0.00000 0.00096 -0.00048 0.00048 -0.96917 D17 -3.12373 0.00003 0.00055 -0.00017 0.00038 -3.12335 D18 0.92271 0.00003 0.00090 -0.00031 0.00060 0.92331 D19 2.68942 0.00000 -0.00017 0.00012 -0.00006 2.68936 D20 0.61147 0.00000 -0.00027 0.00018 -0.00009 0.61139 D21 -1.49089 -0.00002 -0.00018 0.00018 0.00000 -1.49089 D22 -0.33239 -0.00002 -0.00274 -0.00111 -0.00386 -0.33624 D23 2.99992 -0.00001 -0.00155 -0.00081 -0.00236 2.99755 D24 -2.45984 0.00000 -0.00327 -0.00082 -0.00410 -2.46394 D25 0.87246 0.00001 -0.00208 -0.00052 -0.00260 0.86986 D26 1.90110 0.00000 -0.00319 -0.00094 -0.00414 1.89696 D27 -1.04978 0.00000 -0.00200 -0.00064 -0.00264 -1.05243 D28 1.24720 -0.00004 -0.00030 -0.00024 -0.00054 1.24667 D29 -3.05421 0.00001 -0.00011 -0.00022 -0.00033 -3.05454 D30 -1.01403 0.00001 -0.00008 -0.00028 -0.00036 -1.01439 D31 -0.49129 -0.00001 -0.01389 -0.00429 -0.01818 -0.50947 D32 -2.61725 -0.00001 -0.01410 -0.00434 -0.01844 -2.63568 D33 1.59278 -0.00002 -0.01495 -0.00460 -0.01955 1.57323 D34 2.84150 0.00000 -0.01268 -0.00396 -0.01664 2.82486 D35 0.71554 0.00000 -0.01288 -0.00401 -0.01690 0.69864 D36 -1.35762 -0.00001 -0.01373 -0.00428 -0.01801 -1.37563 D37 1.34401 0.00000 0.00020 -0.00025 -0.00005 1.34396 D38 1.86686 0.00001 -0.00117 0.00054 -0.00064 1.86622 Item Value Threshold Converged? Maximum Force 0.000191 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.038837 0.001800 NO RMS Displacement 0.007016 0.001200 NO Predicted change in Energy=-3.607447D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.007733 2.642302 0.858948 2 6 0 0.859770 2.244173 0.310391 3 1 0 0.824338 2.634139 -0.707685 4 1 0 1.775633 2.593644 0.781854 5 6 0 0.834270 0.726336 0.298123 6 1 0 0.922556 0.326232 1.310432 7 6 0 -0.439373 0.194824 -0.364125 8 1 0 -0.447570 0.545833 -1.403397 9 6 0 -1.694457 0.577270 0.324095 10 1 0 -1.646571 0.899794 1.356043 11 6 0 -3.017723 0.299081 -0.284356 12 1 0 -2.964841 0.297121 -1.373969 13 1 0 -3.764132 1.029860 0.029270 14 1 0 -3.405456 -0.684349 0.013849 15 8 0 1.977158 0.328692 -0.445110 16 8 0 2.387691 -0.969227 -0.039306 17 1 0 1.739171 -1.531970 -0.482796 18 8 0 -0.362552 -1.234663 -0.589442 19 8 0 -0.457345 -1.906967 0.667171 20 1 0 -1.345894 -2.273269 0.620543 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088756 0.000000 3 H 1.766706 1.090783 0.000000 4 H 1.770250 1.087756 1.767859 0.000000 5 C 2.160698 1.518100 2.156724 2.146392 0.000000 6 H 2.530795 2.163913 3.067389 2.479575 1.092084 7 C 2.772356 2.518446 2.768620 3.460326 1.530766 8 H 3.117802 2.744187 2.542201 3.729810 2.137958 9 C 2.729080 3.050053 3.411687 4.039410 2.533250 10 H 2.453601 3.030262 3.656818 3.861386 2.702565 11 C 3.993897 4.378591 4.515877 5.420156 3.919143 12 H 4.395679 4.610394 4.501497 5.691545 4.172932 13 H 4.185129 4.788951 4.916389 5.805240 4.616245 14 H 4.840523 5.182309 5.424402 6.178896 4.477290 15 O 3.306357 2.342734 2.590950 2.583807 1.420108 16 O 4.417488 3.575299 3.984350 3.707150 2.324200 17 H 4.714096 3.957492 4.271294 4.315247 2.555117 18 O 4.155214 3.795532 4.048496 4.594368 2.462858 19 O 4.576999 4.369673 4.914731 5.025419 2.956138 20 H 5.104115 5.036708 5.527816 5.784185 3.722190 6 7 8 9 10 6 H 0.000000 7 C 2.162466 0.000000 8 H 3.048005 1.096978 0.000000 9 C 2.807959 1.481603 2.130715 0.000000 10 H 2.632768 2.216593 3.029422 1.082234 0.000000 11 C 4.250869 2.581690 2.814042 1.482780 2.220771 12 H 4.724269 2.721808 2.529700 2.139108 3.090957 13 H 4.909330 3.450517 3.645052 2.138999 2.502261 14 H 4.629696 3.116642 3.503003 2.148361 2.721152 15 O 2.047955 2.421590 2.616251 3.759551 4.086774 16 O 2.376263 3.074542 3.492113 4.380370 4.659990 17 H 2.708402 2.782437 3.153824 4.109716 4.556101 18 O 2.774422 1.449173 1.959571 2.427266 3.160621 19 O 2.702792 2.341243 3.209918 2.796351 3.125173 20 H 3.518411 2.807639 3.584781 2.887032 3.271040 11 12 13 14 15 11 C 0.000000 12 H 1.090897 0.000000 13 H 1.090654 1.773373 0.000000 14 H 1.098361 1.755979 1.751400 0.000000 15 O 4.997555 5.028631 5.803369 5.496310 0.000000 16 O 5.557621 5.659908 6.468847 5.800391 1.420495 17 H 5.100997 5.125182 6.091923 5.237585 1.876199 18 O 3.081458 3.119897 4.132992 3.150567 2.817650 19 O 3.511066 3.913028 4.468412 3.257757 3.487426 20 H 3.198568 3.634002 4.136199 2.671056 4.352986 16 17 18 19 20 16 O 0.000000 17 H 0.966407 0.000000 18 O 2.817257 2.125324 0.000000 19 O 3.077775 2.507534 1.428304 0.000000 20 H 4.009437 3.359241 1.873426 0.962222 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 0.133047 2.655907 0.791876 2 6 0 0.966424 2.205646 0.255092 3 1 0 0.947225 2.567979 -0.773573 4 1 0 1.897070 2.527895 0.716902 5 6 0 0.874626 0.690630 0.285552 6 1 0 0.946181 0.315700 1.308760 7 6 0 -0.421568 0.196849 -0.361987 8 1 0 -0.415278 0.518492 -1.410733 9 6 0 -1.658177 0.652989 0.314683 10 1 0 -1.595396 1.002030 1.337160 11 6 0 -2.992835 0.415872 -0.286234 12 1 0 -2.940987 0.380937 -1.375338 13 1 0 -3.706346 1.187105 0.006390 14 1 0 -3.422917 -0.540894 0.039383 15 8 0 1.998436 0.222666 -0.445726 16 8 0 2.352206 -1.080015 -0.003375 17 1 0 1.679354 -1.626143 -0.431108 18 8 0 -0.407459 -1.240404 -0.546937 19 8 0 -0.530499 -1.872289 0.728067 20 1 0 -1.434241 -2.200584 0.691408 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1570665 1.2591151 0.8833291 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 508.9598376829 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 508.9480735395 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.98D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-15-p131.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000312 -0.000044 -0.000342 Ang= -0.05 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.836078342 A.U. after 10 cycles NFock= 10 Conv=0.38D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7548, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000006276 -0.000001092 -0.000003351 2 6 -0.000000400 -0.000022451 -0.000020745 3 1 0.000002932 -0.000004368 0.000002029 4 1 -0.000002642 -0.000006192 -0.000002420 5 6 -0.000047880 0.000022635 0.000057591 6 1 0.000000662 0.000001229 -0.000001857 7 6 0.000129904 -0.000357717 -0.000148996 8 1 -0.000022381 0.000020967 0.000015828 9 6 -0.000099985 0.000100139 0.000090363 10 1 0.000013742 -0.000007015 -0.000005409 11 6 0.000032715 -0.000002721 0.000004209 12 1 -0.000003957 0.000006470 -0.000001489 13 1 -0.000001483 -0.000005171 -0.000003011 14 1 -0.000004809 -0.000000544 -0.000007745 15 8 -0.000001147 0.000128884 -0.000048424 16 8 0.000033456 -0.000117635 0.000036785 17 1 0.000007809 0.000014204 0.000006458 18 8 -0.000062489 0.000221606 0.000037325 19 8 0.000025914 0.000005987 0.000011929 20 1 -0.000006237 0.000002783 -0.000019069 ------------------------------------------------------------------- Cartesian Forces: Max 0.000357717 RMS 0.000070285 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000233438 RMS 0.000036089 Search for a local minimum. Step number 16 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 DE= -7.14D-07 DEPred=-3.61D-07 R= 1.98D+00 Trust test= 1.98D+00 RLast= 4.49D-02 DXMaxT set to 3.71D-01 ITU= 0 0 0 0 0 1 1 1 1 1 0 -1 0 -1 1 0 Eigenvalues --- 0.00028 0.00139 0.00387 0.00490 0.00714 Eigenvalues --- 0.00975 0.01523 0.01670 0.02944 0.04433 Eigenvalues --- 0.04590 0.05324 0.05612 0.05674 0.05722 Eigenvalues --- 0.07103 0.07151 0.07933 0.08635 0.15731 Eigenvalues --- 0.15909 0.15987 0.15997 0.16030 0.16044 Eigenvalues --- 0.16127 0.16628 0.17356 0.18577 0.19792 Eigenvalues --- 0.20699 0.21772 0.24935 0.27094 0.28547 Eigenvalues --- 0.31044 0.33138 0.33177 0.33402 0.33615 Eigenvalues --- 0.33848 0.33999 0.34094 0.34265 0.34327 Eigenvalues --- 0.34397 0.34956 0.35595 0.38070 0.39983 Eigenvalues --- 0.43041 0.48843 0.52673 0.66457 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-1.70965108D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.34925 -1.78847 -0.62120 1.22465 -0.16423 Iteration 1 RMS(Cart)= 0.00688142 RMS(Int)= 0.00005660 Iteration 2 RMS(Cart)= 0.00005901 RMS(Int)= 0.00000019 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05745 -0.00001 0.00005 -0.00003 0.00002 2.05747 R2 2.06128 0.00000 0.00003 -0.00002 0.00001 2.06129 R3 2.05556 -0.00001 0.00006 -0.00005 0.00001 2.05557 R4 2.86879 -0.00003 -0.00007 -0.00001 -0.00008 2.86872 R5 2.06374 0.00000 0.00004 -0.00003 0.00002 2.06376 R6 2.89273 0.00002 0.00013 -0.00007 0.00006 2.89279 R7 2.68362 0.00003 0.00005 0.00001 0.00006 2.68367 R8 2.07299 -0.00001 -0.00009 0.00001 -0.00008 2.07291 R9 2.79982 0.00011 0.00047 -0.00002 0.00046 2.80028 R10 2.73854 -0.00023 -0.00039 -0.00022 -0.00061 2.73793 R11 2.04513 -0.00001 0.00002 -0.00003 -0.00001 2.04512 R12 2.80205 -0.00001 0.00000 -0.00003 -0.00004 2.80201 R13 2.06150 0.00000 0.00021 0.00000 0.00021 2.06171 R14 2.06104 0.00000 -0.00018 -0.00007 -0.00025 2.06078 R15 2.07560 0.00000 0.00016 -0.00005 0.00011 2.07571 R16 2.68435 0.00012 0.00023 0.00006 0.00030 2.68464 R17 1.82624 -0.00002 0.00008 -0.00007 0.00001 1.82626 R18 2.69910 -0.00001 -0.00032 0.00018 -0.00014 2.69897 R19 1.81834 0.00000 0.00013 -0.00008 0.00005 1.81838 A1 1.89031 0.00000 0.00001 0.00000 0.00001 1.89031 A2 1.89975 0.00000 0.00002 0.00001 0.00003 1.89978 A3 1.93536 0.00000 -0.00007 0.00002 -0.00005 1.93530 A4 1.89339 0.00000 -0.00004 0.00002 -0.00001 1.89338 A5 1.92768 0.00000 0.00004 -0.00003 0.00002 1.92770 A6 1.91651 0.00000 0.00003 -0.00003 0.00001 1.91651 A7 1.93634 0.00002 0.00004 0.00002 0.00005 1.93639 A8 1.94403 -0.00004 -0.00005 -0.00010 -0.00015 1.94388 A9 1.84489 -0.00003 -0.00010 0.00000 -0.00009 1.84479 A10 1.91886 0.00000 -0.00010 0.00010 0.00000 1.91886 A11 1.89387 -0.00001 0.00006 -0.00002 0.00004 1.89391 A12 1.92406 0.00005 0.00016 0.00000 0.00016 1.92423 A13 1.88071 0.00002 0.00024 -0.00007 0.00017 1.88089 A14 1.99790 -0.00009 -0.00049 -0.00005 -0.00054 1.99736 A15 1.94514 0.00006 0.00021 0.00007 0.00027 1.94541 A16 1.92960 0.00001 -0.00031 -0.00001 -0.00032 1.92927 A17 1.74033 -0.00001 0.00034 -0.00001 0.00032 1.74066 A18 1.95169 0.00002 0.00013 0.00007 0.00020 1.95189 A19 2.07416 0.00000 -0.00010 -0.00010 -0.00020 2.07396 A20 2.11407 -0.00004 -0.00057 -0.00001 -0.00059 2.11349 A21 2.07908 0.00003 0.00037 0.00012 0.00049 2.07957 A22 1.94651 0.00000 -0.00017 -0.00004 -0.00021 1.94630 A23 1.94662 0.00001 0.00019 0.00007 0.00026 1.94688 A24 1.95154 0.00001 0.00025 -0.00005 0.00019 1.95173 A25 1.89821 -0.00001 0.00013 -0.00004 0.00009 1.89830 A26 1.86156 -0.00001 -0.00088 -0.00008 -0.00097 1.86059 A27 1.85487 -0.00001 0.00048 0.00015 0.00063 1.85549 A28 1.91657 0.00000 -0.00015 0.00005 -0.00010 1.91647 A29 1.77932 -0.00001 -0.00033 0.00030 -0.00003 1.77929 A30 1.90075 0.00001 0.00014 -0.00012 0.00002 1.90077 A31 1.76995 -0.00003 0.00022 -0.00022 -0.00001 1.76995 D1 -1.09813 0.00000 0.00012 -0.00019 -0.00006 -1.09819 D2 1.04559 -0.00001 -0.00002 -0.00012 -0.00014 1.04545 D3 3.13543 0.00001 0.00009 -0.00017 -0.00008 3.13535 D4 3.08940 0.00000 0.00013 -0.00018 -0.00005 3.08935 D5 -1.05007 -0.00001 -0.00001 -0.00011 -0.00012 -1.05019 D6 1.03977 0.00001 0.00010 -0.00016 -0.00007 1.03971 D7 1.00202 0.00000 0.00012 -0.00018 -0.00005 1.00197 D8 -3.13745 -0.00001 -0.00002 -0.00011 -0.00012 -3.13758 D9 -1.04761 0.00001 0.00009 -0.00016 -0.00007 -1.04768 D10 1.07311 -0.00003 -0.00041 -0.00014 -0.00055 1.07256 D11 -1.08107 0.00000 0.00015 -0.00004 0.00011 -1.08097 D12 2.96559 -0.00001 0.00020 -0.00016 0.00004 2.96563 D13 -3.05637 -0.00003 -0.00047 -0.00012 -0.00059 -3.05696 D14 1.07263 0.00000 0.00009 -0.00002 0.00007 1.07270 D15 -1.16389 0.00000 0.00014 -0.00014 0.00001 -1.16389 D16 -0.96917 -0.00001 -0.00036 -0.00008 -0.00045 -0.96962 D17 -3.12335 0.00003 0.00020 0.00002 0.00021 -3.12314 D18 0.92331 0.00002 0.00025 -0.00010 0.00015 0.92346 D19 2.68936 0.00000 0.00014 0.00009 0.00023 2.68960 D20 0.61139 0.00000 0.00012 0.00008 0.00020 0.61159 D21 -1.49089 -0.00003 0.00011 -0.00003 0.00008 -1.49081 D22 -0.33624 -0.00003 -0.00402 -0.00092 -0.00494 -0.34118 D23 2.99755 -0.00002 -0.00224 -0.00100 -0.00324 2.99432 D24 -2.46394 0.00001 -0.00373 -0.00079 -0.00452 -2.46846 D25 0.86986 0.00001 -0.00195 -0.00087 -0.00282 0.86704 D26 1.89696 0.00000 -0.00403 -0.00081 -0.00484 1.89212 D27 -1.05243 0.00001 -0.00226 -0.00089 -0.00314 -1.05557 D28 1.24667 -0.00004 -0.00118 0.00014 -0.00103 1.24563 D29 -3.05454 0.00000 -0.00066 0.00008 -0.00058 -3.05512 D30 -1.01439 0.00001 -0.00079 0.00009 -0.00069 -1.01509 D31 -0.50947 -0.00001 -0.01483 -0.00230 -0.01713 -0.52660 D32 -2.63568 0.00000 -0.01500 -0.00228 -0.01728 -2.65296 D33 1.57323 -0.00001 -0.01590 -0.00248 -0.01838 1.55485 D34 2.82486 0.00000 -0.01299 -0.00236 -0.01535 2.80950 D35 0.69864 0.00000 -0.01316 -0.00233 -0.01550 0.68315 D36 -1.37563 0.00000 -0.01407 -0.00253 -0.01660 -1.39223 D37 1.34396 0.00000 0.00025 -0.00010 0.00015 1.34411 D38 1.86622 0.00001 -0.00061 0.00089 0.00028 1.86650 Item Value Threshold Converged? Maximum Force 0.000233 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.039611 0.001800 NO RMS Displacement 0.006883 0.001200 NO Predicted change in Energy=-1.670850D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.006865 2.642415 0.856023 2 6 0 0.859096 2.243847 0.308062 3 1 0 0.823611 2.632430 -0.710548 4 1 0 1.774821 2.594255 0.779109 5 6 0 0.834068 0.726028 0.297869 6 1 0 0.922461 0.327278 1.310714 7 6 0 -0.439547 0.193426 -0.363631 8 1 0 -0.448311 0.543463 -1.403182 9 6 0 -1.694446 0.577124 0.324749 10 1 0 -1.646390 0.896643 1.357618 11 6 0 -3.017544 0.301610 -0.285237 12 1 0 -2.966985 0.318082 -1.374948 13 1 0 -3.767434 1.022553 0.042085 14 1 0 -3.398674 -0.689335 -0.003644 15 8 0 1.977134 0.327843 -0.444856 16 8 0 2.387931 -0.969654 -0.037428 17 1 0 1.739640 -1.533043 -0.480449 18 8 0 -0.362895 -1.236027 -0.587157 19 8 0 -0.456246 -1.906718 0.670342 20 1 0 -1.344749 -2.273367 0.625042 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088768 0.000000 3 H 1.766725 1.090789 0.000000 4 H 1.770283 1.087761 1.767861 0.000000 5 C 2.160634 1.518060 2.156706 2.146364 0.000000 6 H 2.530794 2.163923 3.067408 2.479578 1.092094 7 C 2.772073 2.518308 2.768513 3.460240 1.530798 8 H 3.117178 2.743898 2.541911 3.729673 2.138084 9 C 2.728028 3.049396 3.411265 4.038697 2.533037 10 H 2.456130 3.032159 3.659395 3.862803 2.702749 11 C 3.991102 4.376371 4.513101 5.418101 3.918553 12 H 4.384466 4.602172 4.490685 5.683806 4.172857 13 H 4.187098 4.792399 4.922993 5.807758 4.618136 14 H 4.841207 5.179702 5.418627 6.177355 4.473284 15 O 3.306280 2.342641 2.590816 2.583726 1.420137 16 O 4.417553 3.575373 3.984369 3.707302 2.324274 17 H 4.714140 3.957525 4.271208 4.315358 2.555238 18 O 4.154733 3.795287 4.048207 4.594298 2.462854 19 O 4.576414 4.369046 4.914138 5.024764 2.955504 20 H 5.103443 5.036132 5.527425 5.783528 3.721647 6 7 8 9 10 6 H 0.000000 7 C 2.162501 0.000000 8 H 3.048112 1.096937 0.000000 9 C 2.807624 1.481844 2.130664 0.000000 10 H 2.631611 2.216683 3.030206 1.082229 0.000000 11 C 4.251042 2.581456 2.812339 1.482760 2.221058 12 H 4.726590 2.725113 2.528895 2.139025 3.089598 13 H 4.907947 3.453533 3.651699 2.139062 2.499061 14 H 4.629605 3.108904 3.490435 2.148524 2.727427 15 O 2.048013 2.421779 2.616804 3.759645 4.086854 16 O 2.376367 3.074702 3.492717 4.380582 4.658859 17 H 2.708660 2.782660 3.154432 4.110242 4.554894 18 O 2.774523 1.448852 1.959535 2.427368 3.158764 19 O 2.702157 2.340936 3.209821 2.796792 3.122119 20 H 3.517633 2.807477 3.584944 2.887518 3.267509 11 12 13 14 15 11 C 0.000000 12 H 1.091008 0.000000 13 H 1.090520 1.773410 0.000000 14 H 1.098419 1.755482 1.751752 0.000000 15 O 4.997296 5.030852 5.806875 5.488955 0.000000 16 O 5.558478 5.667657 6.470219 5.793489 1.420652 17 H 5.102436 5.136059 6.093601 5.228905 1.876318 18 O 3.082636 3.133233 4.133765 3.139317 2.818097 19 O 3.514269 3.928963 4.465344 3.254867 3.486871 20 H 3.202710 3.653384 4.131867 2.668896 4.352687 16 17 18 19 20 16 O 0.000000 17 H 0.966414 0.000000 18 O 2.817836 2.126089 0.000000 19 O 3.077072 2.507163 1.428232 0.000000 20 H 4.008919 3.359114 1.873377 0.962248 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 0.128901 2.655132 0.792384 2 6 0 0.962948 2.206313 0.255410 3 1 0 0.943034 2.568787 -0.773198 4 1 0 1.893150 2.529971 0.717139 5 6 0 0.873548 0.691190 0.285659 6 1 0 0.945886 0.316162 1.308787 7 6 0 -0.422127 0.195679 -0.361673 8 1 0 -0.416998 0.517965 -1.410184 9 6 0 -1.658980 0.650472 0.315983 10 1 0 -1.596456 0.995056 1.339982 11 6 0 -2.993140 0.415197 -0.286713 12 1 0 -2.942938 0.400484 -1.376467 13 1 0 -3.711469 1.175769 0.021130 14 1 0 -3.415701 -0.550833 0.021105 15 8 0 1.998004 0.225226 -0.445960 16 8 0 2.353770 -1.077222 -0.004021 17 1 0 1.681753 -1.624195 -0.432004 18 8 0 -0.406388 -1.241184 -0.547016 19 8 0 -0.526939 -1.873585 0.727888 20 1 0 -1.430237 -2.203281 0.692194 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1566012 1.2592008 0.8833695 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 508.9570347832 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 508.9452697899 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.98D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-15-p131.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000365 -0.000056 -0.000586 Ang= -0.08 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.836078830 A.U. after 10 cycles NFock= 10 Conv=0.39D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7548, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000010357 -0.000001841 -0.000006114 2 6 0.000003277 0.000003402 -0.000004595 3 1 0.000001698 -0.000007150 0.000005320 4 1 -0.000005505 -0.000003672 -0.000003053 5 6 -0.000028960 0.000005307 0.000015178 6 1 0.000004153 0.000004247 -0.000009647 7 6 0.000051581 -0.000178232 -0.000045595 8 1 -0.000003023 0.000014630 0.000005379 9 6 -0.000047397 0.000031789 0.000035912 10 1 0.000008405 -0.000004353 -0.000008348 11 6 0.000007003 -0.000005692 0.000003571 12 1 -0.000001413 0.000007142 0.000005447 13 1 0.000003443 -0.000001814 -0.000006521 14 1 0.000004533 0.000009624 -0.000000371 15 8 0.000002254 0.000034566 -0.000009462 16 8 -0.000000494 -0.000047720 0.000001115 17 1 0.000016348 0.000021096 0.000010043 18 8 -0.000027826 0.000137311 -0.000029761 19 8 -0.000017702 -0.000028145 0.000048559 20 1 0.000019269 0.000009504 -0.000007058 ------------------------------------------------------------------- Cartesian Forces: Max 0.000178232 RMS 0.000034698 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000119548 RMS 0.000017838 Search for a local minimum. Step number 17 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 DE= -4.88D-07 DEPred=-1.67D-07 R= 2.92D+00 Trust test= 2.92D+00 RLast= 4.22D-02 DXMaxT set to 3.71D-01 ITU= 0 0 0 0 0 0 1 1 1 1 1 0 -1 0 -1 1 0 Eigenvalues --- 0.00028 0.00139 0.00385 0.00482 0.00723 Eigenvalues --- 0.00969 0.01524 0.01631 0.02943 0.04406 Eigenvalues --- 0.04585 0.05179 0.05512 0.05615 0.05718 Eigenvalues --- 0.07108 0.07143 0.07952 0.08610 0.15632 Eigenvalues --- 0.15873 0.15984 0.15997 0.16030 0.16045 Eigenvalues --- 0.16162 0.16552 0.17502 0.18588 0.19244 Eigenvalues --- 0.20207 0.21425 0.24718 0.25381 0.28058 Eigenvalues --- 0.30463 0.32583 0.33153 0.33365 0.33566 Eigenvalues --- 0.33838 0.33856 0.34089 0.34176 0.34326 Eigenvalues --- 0.34379 0.34907 0.35391 0.38152 0.39410 Eigenvalues --- 0.40856 0.45317 0.52367 0.60092 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-4.75666884D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.73550 -1.03947 -0.23961 0.97241 -0.42882 Iteration 1 RMS(Cart)= 0.00203579 RMS(Int)= 0.00000429 Iteration 2 RMS(Cart)= 0.00000455 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 2.05747 -0.00001 -0.00003 0.00001 -0.00002 2.05745 R2 2.06129 -0.00001 -0.00002 0.00000 -0.00002 2.06127 R3 2.05557 -0.00001 -0.00003 0.00000 -0.00002 2.05555 R4 2.86872 -0.00001 -0.00005 0.00004 -0.00001 2.86871 R5 2.06376 -0.00001 -0.00002 -0.00001 -0.00003 2.06373 R6 2.89279 0.00001 0.00002 0.00001 0.00004 2.89283 R7 2.68367 0.00001 0.00003 0.00001 0.00004 2.68371 R8 2.07291 0.00000 -0.00002 0.00001 -0.00001 2.07290 R9 2.80028 0.00004 0.00027 0.00001 0.00028 2.80056 R10 2.73793 -0.00012 -0.00059 -0.00003 -0.00063 2.73731 R11 2.04512 -0.00001 -0.00004 0.00001 -0.00003 2.04509 R12 2.80201 -0.00001 -0.00005 -0.00001 -0.00005 2.80196 R13 2.06171 0.00000 0.00003 0.00001 0.00004 2.06175 R14 2.06078 -0.00001 -0.00008 0.00000 -0.00008 2.06071 R15 2.07571 -0.00001 0.00000 -0.00001 -0.00001 2.07570 R16 2.68464 0.00003 0.00018 -0.00006 0.00012 2.68477 R17 1.82626 -0.00003 -0.00005 -0.00001 -0.00007 1.82619 R18 2.69897 0.00005 0.00008 0.00010 0.00018 2.69915 R19 1.81838 -0.00002 -0.00004 0.00000 -0.00004 1.81834 A1 1.89031 0.00000 0.00001 0.00000 0.00000 1.89032 A2 1.89978 0.00000 0.00001 0.00000 0.00001 1.89979 A3 1.93530 0.00000 0.00002 0.00001 0.00003 1.93533 A4 1.89338 0.00000 0.00001 0.00000 0.00000 1.89338 A5 1.92770 -0.00001 -0.00004 -0.00003 -0.00007 1.92763 A6 1.91651 0.00000 0.00000 0.00002 0.00002 1.91654 A7 1.93639 0.00001 0.00005 -0.00002 0.00003 1.93642 A8 1.94388 -0.00001 -0.00010 0.00001 -0.00009 1.94379 A9 1.84479 -0.00002 -0.00015 0.00002 -0.00013 1.84467 A10 1.91886 0.00000 0.00006 -0.00001 0.00006 1.91891 A11 1.89391 0.00000 -0.00001 -0.00003 -0.00004 1.89387 A12 1.92423 0.00003 0.00014 0.00003 0.00016 1.92439 A13 1.88089 0.00000 -0.00001 -0.00008 -0.00009 1.88080 A14 1.99736 -0.00003 -0.00035 -0.00003 -0.00038 1.99698 A15 1.94541 0.00004 0.00029 0.00005 0.00034 1.94576 A16 1.92927 0.00001 -0.00021 0.00000 -0.00021 1.92906 A17 1.74066 0.00000 0.00019 0.00003 0.00022 1.74087 A18 1.95189 0.00000 0.00014 0.00004 0.00018 1.95207 A19 2.07396 0.00000 -0.00010 -0.00003 -0.00012 2.07384 A20 2.11349 -0.00001 -0.00021 0.00003 -0.00018 2.11331 A21 2.07957 0.00001 0.00021 0.00001 0.00023 2.07979 A22 1.94630 0.00000 -0.00007 -0.00002 -0.00008 1.94621 A23 1.94688 0.00001 0.00012 -0.00001 0.00011 1.94699 A24 1.95173 0.00000 0.00004 -0.00001 0.00003 1.95175 A25 1.89830 -0.00001 -0.00004 -0.00003 -0.00006 1.89824 A26 1.86059 0.00000 -0.00021 0.00001 -0.00019 1.86040 A27 1.85549 0.00000 0.00015 0.00005 0.00020 1.85570 A28 1.91647 0.00001 -0.00007 0.00005 -0.00002 1.91646 A29 1.77929 -0.00001 0.00001 -0.00013 -0.00011 1.77918 A30 1.90077 0.00000 -0.00001 -0.00001 -0.00002 1.90074 A31 1.76995 -0.00001 -0.00011 0.00000 -0.00011 1.76983 D1 -1.09819 0.00000 -0.00020 -0.00011 -0.00031 -1.09850 D2 1.04545 -0.00001 -0.00015 -0.00013 -0.00028 1.04517 D3 3.13535 0.00001 -0.00013 -0.00008 -0.00021 3.13514 D4 3.08935 0.00000 -0.00019 -0.00009 -0.00029 3.08906 D5 -1.05019 -0.00001 -0.00014 -0.00011 -0.00026 -1.05045 D6 1.03971 0.00001 -0.00012 -0.00006 -0.00019 1.03952 D7 1.00197 0.00000 -0.00018 -0.00009 -0.00026 1.00170 D8 -3.13758 0.00000 -0.00013 -0.00011 -0.00023 -3.13781 D9 -1.04768 0.00001 -0.00011 -0.00006 -0.00016 -1.04784 D10 1.07256 -0.00002 -0.00092 0.00003 -0.00089 1.07167 D11 -1.08097 0.00000 -0.00041 0.00011 -0.00030 -1.08126 D12 2.96563 0.00000 -0.00057 0.00004 -0.00053 2.96511 D13 -3.05696 -0.00001 -0.00087 0.00000 -0.00087 -3.05784 D14 1.07270 0.00000 -0.00036 0.00008 -0.00028 1.07242 D15 -1.16389 0.00000 -0.00052 0.00001 -0.00051 -1.16440 D16 -0.96962 0.00000 -0.00076 -0.00002 -0.00078 -0.97040 D17 -3.12314 0.00001 -0.00025 0.00006 -0.00019 -3.12333 D18 0.92346 0.00001 -0.00041 -0.00001 -0.00041 0.92305 D19 2.68960 0.00000 0.00015 0.00006 0.00022 2.68981 D20 0.61159 0.00000 0.00018 0.00009 0.00027 0.61186 D21 -1.49081 -0.00001 0.00002 0.00010 0.00012 -1.49069 D22 -0.34118 -0.00002 -0.00161 -0.00036 -0.00197 -0.34315 D23 2.99432 -0.00002 -0.00110 -0.00046 -0.00156 2.99275 D24 -2.46846 0.00001 -0.00119 -0.00023 -0.00142 -2.46987 D25 0.86704 0.00000 -0.00068 -0.00034 -0.00101 0.86602 D26 1.89212 0.00001 -0.00138 -0.00028 -0.00165 1.89047 D27 -1.05557 0.00000 -0.00086 -0.00039 -0.00125 -1.05682 D28 1.24563 -0.00001 -0.00028 0.00001 -0.00028 1.24536 D29 -3.05512 0.00000 -0.00009 -0.00005 -0.00015 -3.05527 D30 -1.01509 0.00001 -0.00017 -0.00003 -0.00020 -1.01529 D31 -0.52660 0.00000 -0.00411 -0.00020 -0.00431 -0.53091 D32 -2.65296 0.00000 -0.00410 -0.00015 -0.00425 -2.65721 D33 1.55485 0.00000 -0.00439 -0.00020 -0.00459 1.55026 D34 2.80950 0.00000 -0.00356 -0.00030 -0.00387 2.80564 D35 0.68315 0.00000 -0.00355 -0.00025 -0.00380 0.67934 D36 -1.39223 0.00000 -0.00385 -0.00030 -0.00415 -1.39638 D37 1.34411 0.00000 0.00024 0.00014 0.00039 1.34450 D38 1.86650 0.00001 0.00107 -0.00025 0.00083 1.86732 Item Value Threshold Converged? Maximum Force 0.000120 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.011987 0.001800 NO RMS Displacement 0.002036 0.001200 NO Predicted change in Energy=-5.551901D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.006207 2.642569 0.854393 2 6 0 0.858691 2.243740 0.307041 3 1 0 0.823502 2.631544 -0.711864 4 1 0 1.774186 2.594642 0.778142 5 6 0 0.833916 0.725916 0.297880 6 1 0 0.922303 0.327842 1.310973 7 6 0 -0.439606 0.192779 -0.363413 8 1 0 -0.448669 0.542966 -1.402906 9 6 0 -1.694414 0.576796 0.325274 10 1 0 -1.646137 0.894951 1.358537 11 6 0 -3.017513 0.302695 -0.285277 12 1 0 -2.967486 0.324425 -1.374943 13 1 0 -3.768075 1.021180 0.045752 14 1 0 -3.397259 -0.690112 -0.008441 15 8 0 1.977232 0.327582 -0.444419 16 8 0 2.388142 -0.969732 -0.036294 17 1 0 1.740233 -1.533329 -0.479532 18 8 0 -0.363003 -1.236360 -0.586811 19 8 0 -0.455815 -1.906977 0.670878 20 1 0 -1.344029 -2.274263 0.625561 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088755 0.000000 3 H 1.766707 1.090778 0.000000 4 H 1.770271 1.087749 1.767846 0.000000 5 C 2.160640 1.518054 2.156643 2.146368 0.000000 6 H 2.530940 2.163930 3.067356 2.479515 1.092077 7 C 2.771872 2.518239 2.768471 3.460198 1.530817 8 H 3.116191 2.743309 2.541282 3.729267 2.138029 9 C 2.727544 3.049160 3.411384 4.038313 2.532871 10 H 2.457350 3.032992 3.660796 3.863213 2.702634 11 C 3.989579 4.375324 4.512085 5.417034 3.918251 12 H 4.380249 4.599181 4.487099 5.680943 4.172551 13 H 4.186646 4.792691 4.924411 5.807652 4.618340 14 H 4.840953 5.178815 5.416920 6.176743 4.472338 15 O 3.306208 2.342539 2.590532 2.583688 1.420158 16 O 4.417652 3.575402 3.984178 3.707426 2.324330 17 H 4.714268 3.957533 4.270894 4.315442 2.555380 18 O 4.154452 3.795076 4.047729 4.594262 2.462888 19 O 4.576626 4.369068 4.913939 5.024836 2.955445 20 H 5.103993 5.036446 5.527552 5.783838 3.721813 6 7 8 9 10 6 H 0.000000 7 C 2.162547 0.000000 8 H 3.048111 1.096931 0.000000 9 C 2.807274 1.481992 2.130640 0.000000 10 H 2.630734 2.216726 3.030411 1.082214 0.000000 11 C 4.250977 2.581432 2.811723 1.482733 2.221163 12 H 4.727009 2.725931 2.528434 2.138958 3.089236 13 H 4.907254 3.454325 3.653184 2.139084 2.498391 14 H 4.629870 3.106961 3.487004 2.148512 2.729007 15 O 2.047993 2.421950 2.617267 3.759723 4.086730 16 O 2.376449 3.074833 3.493334 4.380609 4.658112 17 H 2.709036 2.782918 3.155141 4.110613 4.554399 18 O 2.774946 1.448521 1.959426 2.427362 3.158053 19 O 2.702470 2.340726 3.209805 2.796908 3.120985 20 H 3.518097 2.807552 3.585126 2.888162 3.266871 11 12 13 14 15 11 C 0.000000 12 H 1.091030 0.000000 13 H 1.090479 1.773354 0.000000 14 H 1.098413 1.755368 1.751845 0.000000 15 O 4.997342 5.031513 5.807744 5.487343 0.000000 16 O 5.558972 5.670059 6.470662 5.792221 1.420717 17 H 5.103417 5.139614 6.094497 5.227501 1.876271 18 O 3.083186 3.136963 4.134143 3.136815 2.818313 19 O 3.515563 3.933577 4.464969 3.254893 3.486669 20 H 3.204823 3.659345 4.131842 2.669690 4.352612 16 17 18 19 20 16 O 0.000000 17 H 0.966379 0.000000 18 O 2.818325 2.126805 0.000000 19 O 3.076785 2.507126 1.428328 0.000000 20 H 4.008610 3.359001 1.873366 0.962226 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 0.126962 2.655044 0.791804 2 6 0 0.961432 2.206648 0.255159 3 1 0 0.941511 2.568810 -0.773548 4 1 0 1.891301 2.531055 0.717007 5 6 0 0.873049 0.691477 0.285716 6 1 0 0.945685 0.316674 1.308887 7 6 0 -0.422361 0.195095 -0.361525 8 1 0 -0.417775 0.518053 -1.409826 9 6 0 -1.659280 0.649262 0.316754 10 1 0 -1.596678 0.992023 1.341343 11 6 0 -2.993315 0.415005 -0.286546 12 1 0 -2.943510 0.406118 -1.376402 13 1 0 -3.712770 1.172738 0.025495 14 1 0 -3.414065 -0.553428 0.016137 15 8 0 1.997922 0.226284 -0.445793 16 8 0 2.354501 -1.076002 -0.003820 17 1 0 1.683095 -1.623336 -0.432223 18 8 0 -0.405951 -1.241351 -0.547442 19 8 0 -0.525534 -1.874371 0.727355 20 1 0 -1.428408 -2.205153 0.691577 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1564112 1.2592339 0.8833433 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 508.9527648288 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 508.9410000993 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.98D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-15-p131.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000143 -0.000017 -0.000244 Ang= -0.03 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.836078888 A.U. after 9 cycles NFock= 9 Conv=0.36D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7548, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000001857 -0.000001119 -0.000000862 2 6 0.000002216 0.000000527 0.000000087 3 1 0.000001461 -0.000001429 -0.000001001 4 1 0.000000886 -0.000001632 -0.000000594 5 6 0.000001310 -0.000003505 0.000001550 6 1 0.000002094 -0.000000207 0.000001181 7 6 -0.000001637 -0.000015288 0.000002290 8 1 0.000000211 0.000001254 -0.000002180 9 6 0.000000752 0.000002242 -0.000001960 10 1 0.000001741 0.000000293 0.000000143 11 6 -0.000002397 0.000000629 0.000000247 12 1 -0.000000285 0.000001650 0.000001494 13 1 0.000000726 0.000001655 0.000000983 14 1 -0.000000506 0.000002336 0.000001262 15 8 0.000002372 0.000002941 0.000001471 16 8 -0.000010358 0.000002957 -0.000006619 17 1 0.000002749 -0.000006860 0.000002815 18 8 -0.000002420 0.000015989 -0.000010164 19 8 -0.000000602 -0.000004487 0.000012701 20 1 -0.000000170 0.000002054 -0.000002844 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015989 RMS 0.000004326 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000013985 RMS 0.000002587 Search for a local minimum. Step number 18 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 DE= -5.81D-08 DEPred=-5.55D-08 R= 1.05D+00 Trust test= 1.05D+00 RLast= 1.11D-02 DXMaxT set to 3.71D-01 ITU= 0 0 0 0 0 0 0 1 1 1 1 1 0 -1 0 -1 1 0 Eigenvalues --- 0.00027 0.00140 0.00375 0.00475 0.00715 Eigenvalues --- 0.00989 0.01518 0.01595 0.02896 0.04237 Eigenvalues --- 0.04505 0.05131 0.05516 0.05618 0.05722 Eigenvalues --- 0.07097 0.07140 0.07979 0.08618 0.15241 Eigenvalues --- 0.15900 0.15987 0.15999 0.16020 0.16056 Eigenvalues --- 0.16134 0.16599 0.17238 0.18501 0.18993 Eigenvalues --- 0.20058 0.21485 0.23418 0.25407 0.27900 Eigenvalues --- 0.29874 0.31524 0.33161 0.33341 0.33549 Eigenvalues --- 0.33652 0.33854 0.34089 0.34121 0.34332 Eigenvalues --- 0.34373 0.34685 0.34972 0.36508 0.38978 Eigenvalues --- 0.40889 0.45168 0.52254 0.57413 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-1.21941815D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.95516 0.11840 -0.15474 0.06482 0.01636 Iteration 1 RMS(Cart)= 0.00023283 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05745 0.00000 0.00000 0.00000 0.00000 2.05744 R2 2.06127 0.00000 0.00000 0.00000 0.00000 2.06127 R3 2.05555 0.00000 0.00000 0.00000 0.00000 2.05555 R4 2.86871 0.00000 0.00000 0.00000 0.00000 2.86870 R5 2.06373 0.00000 0.00000 0.00001 0.00000 2.06373 R6 2.89283 0.00000 0.00000 0.00001 0.00001 2.89284 R7 2.68371 0.00000 0.00000 -0.00001 -0.00001 2.68370 R8 2.07290 0.00000 0.00000 0.00001 0.00001 2.07291 R9 2.80056 0.00000 0.00002 -0.00001 0.00001 2.80057 R10 2.73731 -0.00001 -0.00005 -0.00002 -0.00007 2.73724 R11 2.04509 0.00000 0.00000 0.00000 0.00000 2.04509 R12 2.80196 0.00000 0.00000 0.00001 0.00000 2.80196 R13 2.06175 0.00000 -0.00001 0.00000 -0.00001 2.06174 R14 2.06071 0.00000 0.00001 0.00000 0.00001 2.06071 R15 2.07570 0.00000 -0.00001 0.00000 0.00000 2.07570 R16 2.68477 0.00000 0.00002 -0.00002 0.00000 2.68477 R17 1.82619 0.00000 -0.00001 0.00000 0.00000 1.82619 R18 2.69915 0.00001 0.00001 0.00003 0.00004 2.69919 R19 1.81834 0.00000 0.00000 0.00000 0.00000 1.81834 A1 1.89032 0.00000 0.00000 0.00000 0.00000 1.89032 A2 1.89979 0.00000 0.00000 0.00000 0.00000 1.89980 A3 1.93533 0.00000 0.00001 0.00000 0.00000 1.93533 A4 1.89338 0.00000 0.00000 0.00000 0.00000 1.89338 A5 1.92763 0.00000 0.00000 -0.00001 -0.00001 1.92762 A6 1.91654 0.00000 0.00000 0.00001 0.00000 1.91654 A7 1.93642 0.00000 0.00000 0.00000 0.00000 1.93643 A8 1.94379 0.00000 -0.00001 0.00000 -0.00001 1.94378 A9 1.84467 0.00000 -0.00001 -0.00002 -0.00003 1.84463 A10 1.91891 0.00000 0.00001 0.00002 0.00003 1.91894 A11 1.89387 0.00000 0.00000 0.00000 0.00000 1.89388 A12 1.92439 0.00000 0.00001 -0.00001 0.00000 1.92439 A13 1.88080 0.00000 0.00000 -0.00001 -0.00002 1.88078 A14 1.99698 0.00000 -0.00003 0.00001 -0.00002 1.99697 A15 1.94576 0.00000 0.00002 0.00000 0.00002 1.94578 A16 1.92906 0.00000 -0.00001 0.00000 -0.00001 1.92905 A17 1.74087 0.00000 0.00001 -0.00001 0.00000 1.74088 A18 1.95207 0.00000 0.00001 0.00000 0.00002 1.95208 A19 2.07384 0.00000 0.00000 -0.00001 -0.00001 2.07383 A20 2.11331 0.00000 0.00001 0.00000 0.00001 2.11332 A21 2.07979 0.00000 0.00000 0.00000 0.00000 2.07979 A22 1.94621 0.00000 0.00001 0.00000 0.00000 1.94622 A23 1.94699 0.00000 0.00000 0.00000 0.00000 1.94699 A24 1.95175 0.00000 0.00000 0.00000 0.00000 1.95175 A25 1.89824 0.00000 -0.00001 0.00000 -0.00001 1.89823 A26 1.86040 0.00000 0.00003 -0.00001 0.00003 1.86043 A27 1.85570 0.00000 -0.00002 0.00001 -0.00002 1.85568 A28 1.91646 0.00000 0.00000 -0.00002 -0.00002 1.91644 A29 1.77918 0.00001 0.00002 0.00005 0.00007 1.77925 A30 1.90074 0.00000 0.00000 -0.00001 -0.00001 1.90073 A31 1.76983 -0.00001 -0.00002 -0.00002 -0.00004 1.76979 D1 -1.09850 0.00000 -0.00002 -0.00008 -0.00010 -1.09860 D2 1.04517 0.00000 -0.00002 -0.00005 -0.00007 1.04510 D3 3.13514 0.00000 -0.00002 -0.00007 -0.00009 3.13505 D4 3.08906 0.00000 -0.00002 -0.00007 -0.00010 3.08897 D5 -1.05045 0.00000 -0.00002 -0.00004 -0.00007 -1.05051 D6 1.03952 0.00000 -0.00002 -0.00007 -0.00009 1.03943 D7 1.00170 0.00000 -0.00002 -0.00007 -0.00009 1.00161 D8 -3.13781 0.00000 -0.00002 -0.00004 -0.00006 -3.13787 D9 -1.04784 0.00000 -0.00002 -0.00007 -0.00008 -1.04793 D10 1.07167 0.00000 -0.00006 -0.00005 -0.00011 1.07155 D11 -1.08126 0.00000 -0.00003 -0.00005 -0.00008 -1.08134 D12 2.96511 0.00000 -0.00004 -0.00006 -0.00011 2.96500 D13 -3.05784 0.00000 -0.00006 -0.00003 -0.00009 -3.05793 D14 1.07242 0.00000 -0.00003 -0.00003 -0.00006 1.07236 D15 -1.16440 0.00000 -0.00004 -0.00005 -0.00009 -1.16448 D16 -0.97040 0.00000 -0.00005 -0.00002 -0.00007 -0.97047 D17 -3.12333 0.00000 -0.00002 -0.00002 -0.00003 -3.12336 D18 0.92305 0.00000 -0.00003 -0.00003 -0.00007 0.92298 D19 2.68981 0.00000 0.00001 0.00003 0.00004 2.68986 D20 0.61186 0.00000 0.00001 0.00004 0.00005 0.61191 D21 -1.49069 0.00000 0.00000 0.00001 0.00001 -1.49067 D22 -0.34315 0.00000 0.00007 0.00017 0.00024 -0.34291 D23 2.99275 0.00000 0.00005 0.00019 0.00024 2.99299 D24 -2.46987 0.00000 0.00010 0.00018 0.00028 -2.46960 D25 0.86602 0.00000 0.00008 0.00020 0.00028 0.86630 D26 1.89047 0.00000 0.00009 0.00018 0.00027 1.89074 D27 -1.05682 0.00000 0.00007 0.00020 0.00027 -1.05655 D28 1.24536 0.00000 -0.00002 0.00002 0.00001 1.24537 D29 -3.05527 0.00000 -0.00001 0.00000 0.00000 -3.05527 D30 -1.01529 0.00000 -0.00001 0.00001 0.00000 -1.01529 D31 -0.53091 0.00000 0.00057 -0.00019 0.00038 -0.53053 D32 -2.65721 0.00000 0.00058 -0.00019 0.00039 -2.65682 D33 1.55026 0.00000 0.00061 -0.00020 0.00042 1.55068 D34 2.80564 0.00000 0.00055 -0.00017 0.00038 2.80602 D35 0.67934 0.00000 0.00056 -0.00017 0.00039 0.67973 D36 -1.39638 0.00000 0.00059 -0.00018 0.00042 -1.39596 D37 1.34450 0.00000 0.00000 0.00003 0.00003 1.34453 D38 1.86732 0.00000 0.00005 0.00016 0.00021 1.86753 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001239 0.001800 YES RMS Displacement 0.000233 0.001200 YES Predicted change in Energy=-2.099537D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0888 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0908 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0877 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5181 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0921 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5308 -DE/DX = 0.0 ! ! R7 R(5,15) 1.4202 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0969 -DE/DX = 0.0 ! ! R9 R(7,9) 1.482 -DE/DX = 0.0 ! ! R10 R(7,18) 1.4485 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0822 -DE/DX = 0.0 ! ! R12 R(9,11) 1.4827 -DE/DX = 0.0 ! ! R13 R(11,12) 1.091 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0905 -DE/DX = 0.0 ! ! R15 R(11,14) 1.0984 -DE/DX = 0.0 ! ! R16 R(15,16) 1.4207 -DE/DX = 0.0 ! ! R17 R(16,17) 0.9664 -DE/DX = 0.0 ! ! R18 R(18,19) 1.4283 -DE/DX = 0.0 ! ! R19 R(19,20) 0.9622 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.3071 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.8501 -DE/DX = 0.0 ! ! A3 A(1,2,5) 110.8864 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.4828 -DE/DX = 0.0 ! ! A5 A(3,2,5) 110.4452 -DE/DX = 0.0 ! ! A6 A(4,2,5) 109.8095 -DE/DX = 0.0 ! ! A7 A(2,5,6) 110.949 -DE/DX = 0.0 ! ! A8 A(2,5,7) 111.3707 -DE/DX = 0.0 ! ! A9 A(2,5,15) 105.6915 -DE/DX = 0.0 ! ! A10 A(6,5,7) 109.9456 -DE/DX = 0.0 ! ! A11 A(6,5,15) 108.511 -DE/DX = 0.0 ! ! A12 A(7,5,15) 110.2594 -DE/DX = 0.0 ! ! A13 A(5,7,8) 107.7616 -DE/DX = 0.0 ! ! A14 A(5,7,9) 114.4187 -DE/DX = 0.0 ! ! A15 A(5,7,18) 111.4837 -DE/DX = 0.0 ! ! A16 A(8,7,9) 110.5272 -DE/DX = 0.0 ! ! A17 A(8,7,18) 99.7447 -DE/DX = 0.0 ! ! A18 A(9,7,18) 111.8452 -DE/DX = 0.0 ! ! A19 A(7,9,10) 118.8221 -DE/DX = 0.0 ! ! A20 A(7,9,11) 121.0838 -DE/DX = 0.0 ! ! A21 A(10,9,11) 119.1634 -DE/DX = 0.0 ! ! A22 A(9,11,12) 111.5098 -DE/DX = 0.0 ! ! A23 A(9,11,13) 111.5544 -DE/DX = 0.0 ! ! A24 A(9,11,14) 111.8272 -DE/DX = 0.0 ! ! A25 A(12,11,13) 108.761 -DE/DX = 0.0 ! ! A26 A(12,11,14) 106.5931 -DE/DX = 0.0 ! ! A27 A(13,11,14) 106.3235 -DE/DX = 0.0 ! ! A28 A(5,15,16) 109.8048 -DE/DX = 0.0 ! ! A29 A(15,16,17) 101.9395 -DE/DX = 0.0 ! ! A30 A(7,18,19) 108.9046 -DE/DX = 0.0 ! ! A31 A(18,19,20) 101.404 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) -62.9395 -DE/DX = 0.0 ! ! D2 D(1,2,5,7) 59.8839 -DE/DX = 0.0 ! ! D3 D(1,2,5,15) 179.6302 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) 176.9903 -DE/DX = 0.0 ! ! D5 D(3,2,5,7) -60.1863 -DE/DX = 0.0 ! ! D6 D(3,2,5,15) 59.56 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 57.3932 -DE/DX = 0.0 ! ! D8 D(4,2,5,7) -179.7834 -DE/DX = 0.0 ! ! D9 D(4,2,5,15) -60.0371 -DE/DX = 0.0 ! ! D10 D(2,5,7,8) 61.4019 -DE/DX = 0.0 ! ! D11 D(2,5,7,9) -61.9519 -DE/DX = 0.0 ! ! D12 D(2,5,7,18) 169.8881 -DE/DX = 0.0 ! ! D13 D(6,5,7,8) -175.2011 -DE/DX = 0.0 ! ! D14 D(6,5,7,9) 61.4451 -DE/DX = 0.0 ! ! D15 D(6,5,7,18) -66.7149 -DE/DX = 0.0 ! ! D16 D(15,5,7,8) -55.5996 -DE/DX = 0.0 ! ! D17 D(15,5,7,9) -178.9534 -DE/DX = 0.0 ! ! D18 D(15,5,7,18) 52.8866 -DE/DX = 0.0 ! ! D19 D(2,5,15,16) 154.115 -DE/DX = 0.0 ! ! D20 D(6,5,15,16) 35.0569 -DE/DX = 0.0 ! ! D21 D(7,5,15,16) -85.4101 -DE/DX = 0.0 ! ! D22 D(5,7,9,10) -19.6608 -DE/DX = 0.0 ! ! D23 D(5,7,9,11) 171.472 -DE/DX = 0.0 ! ! D24 D(8,7,9,10) -141.5134 -DE/DX = 0.0 ! ! D25 D(8,7,9,11) 49.6195 -DE/DX = 0.0 ! ! D26 D(18,7,9,10) 108.3158 -DE/DX = 0.0 ! ! D27 D(18,7,9,11) -60.5513 -DE/DX = 0.0 ! ! D28 D(5,7,18,19) 71.3538 -DE/DX = 0.0 ! ! D29 D(8,7,18,19) -175.0539 -DE/DX = 0.0 ! ! D30 D(9,7,18,19) -58.1717 -DE/DX = 0.0 ! ! D31 D(7,9,11,12) -30.419 -DE/DX = 0.0 ! ! D32 D(7,9,11,13) -152.2467 -DE/DX = 0.0 ! ! D33 D(7,9,11,14) 88.8233 -DE/DX = 0.0 ! ! D34 D(10,9,11,12) 160.7511 -DE/DX = 0.0 ! ! D35 D(10,9,11,13) 38.9235 -DE/DX = 0.0 ! ! D36 D(10,9,11,14) -80.0065 -DE/DX = 0.0 ! ! D37 D(5,15,16,17) 77.0342 -DE/DX = 0.0 ! ! D38 D(7,18,19,20) 106.9898 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.006207 2.642569 0.854393 2 6 0 0.858691 2.243740 0.307041 3 1 0 0.823502 2.631544 -0.711864 4 1 0 1.774186 2.594642 0.778142 5 6 0 0.833916 0.725916 0.297880 6 1 0 0.922303 0.327842 1.310973 7 6 0 -0.439606 0.192779 -0.363413 8 1 0 -0.448669 0.542966 -1.402906 9 6 0 -1.694414 0.576796 0.325274 10 1 0 -1.646137 0.894951 1.358537 11 6 0 -3.017513 0.302695 -0.285277 12 1 0 -2.967486 0.324425 -1.374943 13 1 0 -3.768075 1.021180 0.045752 14 1 0 -3.397259 -0.690112 -0.008441 15 8 0 1.977232 0.327582 -0.444419 16 8 0 2.388142 -0.969732 -0.036294 17 1 0 1.740233 -1.533329 -0.479532 18 8 0 -0.363003 -1.236360 -0.586811 19 8 0 -0.455815 -1.906977 0.670878 20 1 0 -1.344029 -2.274263 0.625561 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088755 0.000000 3 H 1.766707 1.090778 0.000000 4 H 1.770271 1.087749 1.767846 0.000000 5 C 2.160640 1.518054 2.156643 2.146368 0.000000 6 H 2.530940 2.163930 3.067356 2.479515 1.092077 7 C 2.771872 2.518239 2.768471 3.460198 1.530817 8 H 3.116191 2.743309 2.541282 3.729267 2.138029 9 C 2.727544 3.049160 3.411384 4.038313 2.532871 10 H 2.457350 3.032992 3.660796 3.863213 2.702634 11 C 3.989579 4.375324 4.512085 5.417034 3.918251 12 H 4.380249 4.599181 4.487099 5.680943 4.172551 13 H 4.186646 4.792691 4.924411 5.807652 4.618340 14 H 4.840953 5.178815 5.416920 6.176743 4.472338 15 O 3.306208 2.342539 2.590532 2.583688 1.420158 16 O 4.417652 3.575402 3.984178 3.707426 2.324330 17 H 4.714268 3.957533 4.270894 4.315442 2.555380 18 O 4.154452 3.795076 4.047729 4.594262 2.462888 19 O 4.576626 4.369068 4.913939 5.024836 2.955445 20 H 5.103993 5.036446 5.527552 5.783838 3.721813 6 7 8 9 10 6 H 0.000000 7 C 2.162547 0.000000 8 H 3.048111 1.096931 0.000000 9 C 2.807274 1.481992 2.130640 0.000000 10 H 2.630734 2.216726 3.030411 1.082214 0.000000 11 C 4.250977 2.581432 2.811723 1.482733 2.221163 12 H 4.727009 2.725931 2.528434 2.138958 3.089236 13 H 4.907254 3.454325 3.653184 2.139084 2.498391 14 H 4.629870 3.106961 3.487004 2.148512 2.729007 15 O 2.047993 2.421950 2.617267 3.759723 4.086730 16 O 2.376449 3.074833 3.493334 4.380609 4.658112 17 H 2.709036 2.782918 3.155141 4.110613 4.554399 18 O 2.774946 1.448521 1.959426 2.427362 3.158053 19 O 2.702470 2.340726 3.209805 2.796908 3.120985 20 H 3.518097 2.807552 3.585126 2.888162 3.266871 11 12 13 14 15 11 C 0.000000 12 H 1.091030 0.000000 13 H 1.090479 1.773354 0.000000 14 H 1.098413 1.755368 1.751845 0.000000 15 O 4.997342 5.031513 5.807744 5.487343 0.000000 16 O 5.558972 5.670059 6.470662 5.792221 1.420717 17 H 5.103417 5.139614 6.094497 5.227501 1.876271 18 O 3.083186 3.136963 4.134143 3.136815 2.818313 19 O 3.515563 3.933577 4.464969 3.254893 3.486669 20 H 3.204823 3.659345 4.131842 2.669690 4.352612 16 17 18 19 20 16 O 0.000000 17 H 0.966379 0.000000 18 O 2.818325 2.126805 0.000000 19 O 3.076785 2.507126 1.428328 0.000000 20 H 4.008610 3.359001 1.873366 0.962226 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 0.126962 2.655044 0.791804 2 6 0 0.961432 2.206648 0.255159 3 1 0 0.941511 2.568810 -0.773548 4 1 0 1.891301 2.531055 0.717007 5 6 0 0.873049 0.691477 0.285716 6 1 0 0.945685 0.316674 1.308887 7 6 0 -0.422361 0.195095 -0.361525 8 1 0 -0.417775 0.518053 -1.409826 9 6 0 -1.659280 0.649262 0.316754 10 1 0 -1.596678 0.992023 1.341343 11 6 0 -2.993315 0.415005 -0.286546 12 1 0 -2.943510 0.406118 -1.376402 13 1 0 -3.712770 1.172738 0.025495 14 1 0 -3.414065 -0.553428 0.016137 15 8 0 1.997922 0.226284 -0.445793 16 8 0 2.354501 -1.076002 -0.003820 17 1 0 1.683095 -1.623336 -0.432223 18 8 0 -0.405951 -1.241351 -0.547442 19 8 0 -0.525534 -1.874371 0.727355 20 1 0 -1.428408 -2.205153 0.691577 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1564112 1.2592339 0.8833433 ********************************************************************** 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 -- -19.32955 -19.32201 -19.30301 -19.29155 -10.35348 Alpha occ. eigenvalues -- -10.34318 -10.31518 -10.29828 -10.28462 -1.24985 Alpha occ. eigenvalues -- -1.22364 -1.03439 -1.00527 -0.90529 -0.85544 Alpha occ. eigenvalues -- -0.79279 -0.71902 -0.69502 -0.63121 -0.62212 Alpha occ. eigenvalues -- -0.59076 -0.58453 -0.55846 -0.53944 -0.52198 Alpha occ. eigenvalues -- -0.51455 -0.49478 -0.49271 -0.48117 -0.46531 Alpha occ. eigenvalues -- -0.45328 -0.43437 -0.40785 -0.39209 -0.36637 Alpha occ. eigenvalues -- -0.34430 -0.30137 Alpha virt. eigenvalues -- 0.02254 0.03337 0.03501 0.04132 0.05153 Alpha virt. eigenvalues -- 0.05546 0.05880 0.06102 0.06412 0.07728 Alpha virt. eigenvalues -- 0.07952 0.09172 0.10139 0.10354 0.10789 Alpha virt. eigenvalues -- 0.11470 0.11662 0.11917 0.12725 0.12857 Alpha virt. eigenvalues -- 0.13385 0.13687 0.14060 0.14456 0.15023 Alpha virt. eigenvalues -- 0.15645 0.15908 0.16009 0.16383 0.18237 Alpha virt. eigenvalues -- 0.18651 0.18824 0.19268 0.20179 0.20308 Alpha virt. eigenvalues -- 0.21334 0.21430 0.21793 0.22574 0.22664 Alpha virt. eigenvalues -- 0.23012 0.23671 0.24468 0.25202 0.25300 Alpha virt. eigenvalues -- 0.26515 0.26899 0.27054 0.27282 0.27917 Alpha virt. eigenvalues -- 0.28678 0.29206 0.29332 0.29904 0.30921 Alpha virt. eigenvalues -- 0.31033 0.31402 0.31818 0.32561 0.32863 Alpha virt. eigenvalues -- 0.33492 0.33582 0.33838 0.34817 0.35127 Alpha virt. eigenvalues -- 0.35680 0.36201 0.36878 0.37363 0.37998 Alpha virt. eigenvalues -- 0.38574 0.39139 0.39587 0.40155 0.40251 Alpha virt. eigenvalues -- 0.40727 0.41307 0.41961 0.42365 0.42641 Alpha virt. eigenvalues -- 0.42884 0.43153 0.43738 0.44007 0.44488 Alpha virt. eigenvalues -- 0.44999 0.45579 0.45946 0.46413 0.47246 Alpha virt. eigenvalues -- 0.47302 0.48690 0.48998 0.49336 0.49779 Alpha virt. eigenvalues -- 0.50353 0.50837 0.51076 0.51693 0.52002 Alpha virt. eigenvalues -- 0.52605 0.52942 0.54052 0.54382 0.55421 Alpha virt. eigenvalues -- 0.55456 0.55749 0.56305 0.57200 0.57823 Alpha virt. eigenvalues -- 0.58762 0.59079 0.59853 0.60244 0.61064 Alpha virt. eigenvalues -- 0.61591 0.62215 0.63352 0.64210 0.65464 Alpha virt. eigenvalues -- 0.65872 0.66541 0.67316 0.68533 0.69216 Alpha virt. eigenvalues -- 0.69680 0.71322 0.72132 0.72555 0.73283 Alpha virt. eigenvalues -- 0.73472 0.73914 0.74326 0.75226 0.76371 Alpha virt. eigenvalues -- 0.76755 0.77574 0.78021 0.78307 0.79169 Alpha virt. eigenvalues -- 0.79630 0.80314 0.82131 0.82330 0.82720 Alpha virt. eigenvalues -- 0.83608 0.84271 0.84562 0.85558 0.86194 Alpha virt. eigenvalues -- 0.86507 0.86845 0.87217 0.88112 0.88520 Alpha virt. eigenvalues -- 0.88916 0.90089 0.90741 0.91352 0.91507 Alpha virt. eigenvalues -- 0.92772 0.93380 0.93728 0.95018 0.95141 Alpha virt. eigenvalues -- 0.95741 0.96675 0.97257 0.97890 0.98292 Alpha virt. eigenvalues -- 0.98607 0.98907 0.99171 1.00517 1.01487 Alpha virt. eigenvalues -- 1.02624 1.03430 1.03985 1.04658 1.04936 Alpha virt. eigenvalues -- 1.05757 1.07013 1.07040 1.07182 1.07733 Alpha virt. eigenvalues -- 1.08000 1.09112 1.09771 1.10077 1.10255 Alpha virt. eigenvalues -- 1.11555 1.11899 1.12611 1.13091 1.13575 Alpha virt. eigenvalues -- 1.14766 1.15170 1.15826 1.17141 1.17513 Alpha virt. eigenvalues -- 1.18609 1.19410 1.20260 1.20591 1.21782 Alpha virt. eigenvalues -- 1.22374 1.22806 1.23843 1.24506 1.24994 Alpha virt. eigenvalues -- 1.25879 1.26142 1.27500 1.27827 1.28709 Alpha virt. eigenvalues -- 1.29666 1.31174 1.31595 1.32522 1.33740 Alpha virt. eigenvalues -- 1.34309 1.34724 1.36275 1.36718 1.36959 Alpha virt. eigenvalues -- 1.37856 1.38963 1.40369 1.40830 1.40978 Alpha virt. eigenvalues -- 1.41859 1.42103 1.43429 1.44697 1.45512 Alpha virt. eigenvalues -- 1.46017 1.46652 1.47392 1.48409 1.48909 Alpha virt. eigenvalues -- 1.50165 1.50702 1.51622 1.52827 1.53393 Alpha virt. eigenvalues -- 1.54207 1.54594 1.55601 1.56229 1.56655 Alpha virt. eigenvalues -- 1.57724 1.58247 1.58900 1.59102 1.59397 Alpha virt. eigenvalues -- 1.59961 1.61038 1.61703 1.61997 1.63268 Alpha virt. eigenvalues -- 1.65137 1.65415 1.66296 1.67255 1.68171 Alpha virt. eigenvalues -- 1.68756 1.69738 1.70354 1.70998 1.71849 Alpha virt. eigenvalues -- 1.73061 1.73403 1.74693 1.74835 1.75201 Alpha virt. eigenvalues -- 1.76075 1.77185 1.77920 1.78153 1.79088 Alpha virt. eigenvalues -- 1.80919 1.82485 1.82545 1.82972 1.84692 Alpha virt. eigenvalues -- 1.85526 1.86310 1.87687 1.88196 1.89485 Alpha virt. eigenvalues -- 1.90714 1.91326 1.91840 1.93352 1.93637 Alpha virt. eigenvalues -- 1.94316 1.94862 1.96115 1.98351 1.99066 Alpha virt. eigenvalues -- 1.99577 2.00893 2.03289 2.03618 2.04784 Alpha virt. eigenvalues -- 2.05357 2.06810 2.07812 2.08463 2.10142 Alpha virt. eigenvalues -- 2.10423 2.11374 2.12342 2.13764 2.14508 Alpha virt. eigenvalues -- 2.15531 2.17036 2.17638 2.18826 2.18999 Alpha virt. eigenvalues -- 2.21133 2.22371 2.23739 2.24617 2.25557 Alpha virt. eigenvalues -- 2.25848 2.26258 2.27619 2.29548 2.31533 Alpha virt. eigenvalues -- 2.31764 2.33614 2.33763 2.35476 2.37302 Alpha virt. eigenvalues -- 2.38008 2.38822 2.40342 2.42610 2.44729 Alpha virt. eigenvalues -- 2.45067 2.46441 2.48520 2.49710 2.51894 Alpha virt. eigenvalues -- 2.53888 2.54244 2.55277 2.58543 2.59472 Alpha virt. eigenvalues -- 2.61321 2.61720 2.64318 2.67001 2.68042 Alpha virt. eigenvalues -- 2.69475 2.70005 2.73598 2.76100 2.76324 Alpha virt. eigenvalues -- 2.77960 2.81269 2.81615 2.82637 2.84170 Alpha virt. eigenvalues -- 2.87840 2.88365 2.90002 2.91630 2.93390 Alpha virt. eigenvalues -- 2.95068 2.97657 2.97787 2.99690 3.02809 Alpha virt. eigenvalues -- 3.04372 3.04777 3.05977 3.08355 3.09986 Alpha virt. eigenvalues -- 3.12843 3.15310 3.16215 3.17497 3.17763 Alpha virt. eigenvalues -- 3.21205 3.22176 3.22583 3.23664 3.24435 Alpha virt. eigenvalues -- 3.25599 3.26664 3.30613 3.32004 3.32233 Alpha virt. eigenvalues -- 3.34314 3.36832 3.37580 3.38402 3.41636 Alpha virt. eigenvalues -- 3.42234 3.42649 3.43403 3.44651 3.45925 Alpha virt. eigenvalues -- 3.46559 3.47695 3.48970 3.50512 3.51925 Alpha virt. eigenvalues -- 3.52662 3.55518 3.56255 3.57505 3.59626 Alpha virt. eigenvalues -- 3.60069 3.62027 3.64651 3.65341 3.66885 Alpha virt. eigenvalues -- 3.68287 3.68743 3.70127 3.70419 3.72097 Alpha virt. eigenvalues -- 3.73760 3.74549 3.76013 3.76946 3.78498 Alpha virt. eigenvalues -- 3.80257 3.80645 3.82187 3.83780 3.85568 Alpha virt. eigenvalues -- 3.86261 3.86867 3.89251 3.90985 3.91314 Alpha virt. eigenvalues -- 3.93634 3.95790 3.96386 3.97831 3.99895 Alpha virt. eigenvalues -- 4.01172 4.02221 4.02847 4.04118 4.06931 Alpha virt. eigenvalues -- 4.07591 4.08395 4.08913 4.10875 4.11481 Alpha virt. eigenvalues -- 4.13783 4.15449 4.15590 4.16503 4.17385 Alpha virt. eigenvalues -- 4.19779 4.21263 4.22443 4.23192 4.24267 Alpha virt. eigenvalues -- 4.25823 4.27590 4.29810 4.31188 4.33574 Alpha virt. eigenvalues -- 4.35304 4.35474 4.37583 4.38214 4.39471 Alpha virt. eigenvalues -- 4.43045 4.43863 4.44774 4.46024 4.46863 Alpha virt. eigenvalues -- 4.48142 4.49415 4.50108 4.52221 4.52930 Alpha virt. eigenvalues -- 4.54910 4.56022 4.58565 4.59308 4.61028 Alpha virt. eigenvalues -- 4.61902 4.62847 4.63196 4.64231 4.65885 Alpha virt. eigenvalues -- 4.68731 4.70660 4.72517 4.73739 4.74069 Alpha virt. eigenvalues -- 4.75772 4.77530 4.78850 4.81959 4.85512 Alpha virt. eigenvalues -- 4.87096 4.88340 4.88980 4.90259 4.93659 Alpha virt. eigenvalues -- 4.95500 4.96865 4.98215 4.99277 5.00599 Alpha virt. eigenvalues -- 5.00974 5.04754 5.06466 5.07949 5.08820 Alpha virt. eigenvalues -- 5.10189 5.11932 5.13740 5.15628 5.16588 Alpha virt. eigenvalues -- 5.18648 5.19267 5.20727 5.21911 5.23721 Alpha virt. eigenvalues -- 5.26144 5.26263 5.26956 5.28184 5.30117 Alpha virt. eigenvalues -- 5.31492 5.33089 5.37240 5.39022 5.42367 Alpha virt. eigenvalues -- 5.43228 5.46369 5.47725 5.51221 5.53707 Alpha virt. eigenvalues -- 5.57968 5.59160 5.61621 5.64511 5.69650 Alpha virt. eigenvalues -- 5.72703 5.74941 5.77835 5.83629 5.85120 Alpha virt. eigenvalues -- 5.86697 5.92353 5.94680 5.95961 5.99634 Alpha virt. eigenvalues -- 6.00332 6.01906 6.07070 6.08164 6.16953 Alpha virt. eigenvalues -- 6.18686 6.25594 6.30557 6.35742 6.37590 Alpha virt. eigenvalues -- 6.38715 6.41417 6.44784 6.48711 6.49698 Alpha virt. eigenvalues -- 6.49867 6.53345 6.54530 6.55476 6.57966 Alpha virt. eigenvalues -- 6.62356 6.64781 6.66632 6.67612 6.74803 Alpha virt. eigenvalues -- 6.76032 6.79527 6.80551 6.81326 6.89685 Alpha virt. eigenvalues -- 6.91446 6.93848 6.96746 6.98932 6.99647 Alpha virt. eigenvalues -- 7.01067 7.03145 7.03352 7.07535 7.09158 Alpha virt. eigenvalues -- 7.11407 7.12146 7.13676 7.18085 7.20800 Alpha virt. eigenvalues -- 7.27272 7.31323 7.36112 7.40501 7.45766 Alpha virt. eigenvalues -- 7.50463 7.60836 7.67142 7.73800 7.77265 Alpha virt. eigenvalues -- 7.81821 7.86900 8.19845 8.24101 8.33374 Alpha virt. eigenvalues -- 8.38814 15.00516 15.34580 15.57259 15.77258 Alpha virt. eigenvalues -- 16.31971 17.15017 17.74202 18.46623 19.51547 Beta occ. eigenvalues -- -19.32790 -19.32196 -19.30300 -19.29154 -10.35424 Beta occ. eigenvalues -- -10.34316 -10.30412 -10.29898 -10.28451 -1.24769 Beta occ. eigenvalues -- -1.22349 -1.03190 -1.00480 -0.88813 -0.85204 Beta occ. eigenvalues -- -0.78978 -0.71205 -0.68341 -0.62818 -0.61950 Beta occ. eigenvalues -- -0.58562 -0.57935 -0.55185 -0.53767 -0.52165 Beta occ. eigenvalues -- -0.50227 -0.49154 -0.48705 -0.47991 -0.46396 Beta occ. eigenvalues -- -0.44974 -0.43284 -0.40676 -0.38925 -0.36503 Beta occ. eigenvalues -- -0.34330 Beta virt. eigenvalues -- -0.00865 0.02478 0.03510 0.03681 0.04241 Beta virt. eigenvalues -- 0.05395 0.05648 0.06026 0.06227 0.06615 Beta virt. eigenvalues -- 0.07880 0.08105 0.09310 0.10230 0.10506 Beta virt. eigenvalues -- 0.10948 0.11506 0.11806 0.12021 0.12859 Beta virt. eigenvalues -- 0.12996 0.13521 0.13897 0.14163 0.14623 Beta virt. eigenvalues -- 0.15111 0.15771 0.15989 0.16172 0.16508 Beta virt. eigenvalues -- 0.18288 0.18848 0.19029 0.19375 0.20251 Beta virt. eigenvalues -- 0.20407 0.21427 0.21697 0.21919 0.22694 Beta virt. eigenvalues -- 0.22809 0.23441 0.23846 0.24644 0.25338 Beta virt. eigenvalues -- 0.25417 0.26648 0.26979 0.27159 0.27415 Beta virt. eigenvalues -- 0.28002 0.28849 0.29311 0.29579 0.30020 Beta virt. eigenvalues -- 0.31013 0.31424 0.31552 0.31938 0.32646 Beta virt. eigenvalues -- 0.32982 0.33590 0.33633 0.34027 0.35060 Beta virt. eigenvalues -- 0.35551 0.35821 0.36338 0.36942 0.37480 Beta virt. eigenvalues -- 0.38186 0.38748 0.39246 0.39849 0.40383 Beta virt. eigenvalues -- 0.40446 0.40864 0.41454 0.42011 0.42543 Beta virt. eigenvalues -- 0.42795 0.42994 0.43547 0.43893 0.44083 Beta virt. eigenvalues -- 0.44566 0.45175 0.45611 0.46072 0.46581 Beta virt. eigenvalues -- 0.47275 0.47504 0.48775 0.49006 0.49425 Beta virt. eigenvalues -- 0.49815 0.50422 0.50861 0.51321 0.51748 Beta virt. eigenvalues -- 0.52044 0.52638 0.52999 0.54309 0.54438 Beta virt. eigenvalues -- 0.55471 0.55498 0.55910 0.56428 0.57274 Beta virt. eigenvalues -- 0.57838 0.58834 0.59271 0.60141 0.60323 Beta virt. eigenvalues -- 0.61172 0.61768 0.62202 0.63442 0.64234 Beta virt. eigenvalues -- 0.65555 0.66021 0.66743 0.67316 0.68635 Beta virt. eigenvalues -- 0.69260 0.69671 0.71438 0.72146 0.72534 Beta virt. eigenvalues -- 0.73262 0.73495 0.73997 0.74354 0.75336 Beta virt. eigenvalues -- 0.76414 0.76821 0.77606 0.78121 0.78256 Beta virt. eigenvalues -- 0.79225 0.79637 0.80505 0.82349 0.82408 Beta virt. eigenvalues -- 0.82832 0.83697 0.84369 0.84640 0.85672 Beta virt. eigenvalues -- 0.86237 0.86628 0.86937 0.87352 0.88111 Beta virt. eigenvalues -- 0.88550 0.89134 0.90141 0.90949 0.91446 Beta virt. eigenvalues -- 0.91534 0.92824 0.93417 0.93831 0.95067 Beta virt. eigenvalues -- 0.95221 0.95830 0.96770 0.97311 0.97961 Beta virt. eigenvalues -- 0.98316 0.98529 0.99035 0.99176 1.00514 Beta virt. eigenvalues -- 1.01650 1.02751 1.03439 1.04076 1.04778 Beta virt. eigenvalues -- 1.04933 1.05768 1.07050 1.07160 1.07224 Beta virt. eigenvalues -- 1.07809 1.07994 1.09138 1.09788 1.10225 Beta virt. eigenvalues -- 1.10254 1.11639 1.11890 1.12788 1.13232 Beta virt. eigenvalues -- 1.13663 1.14711 1.15251 1.15813 1.17237 Beta virt. eigenvalues -- 1.17496 1.18641 1.19434 1.20382 1.20625 Beta virt. eigenvalues -- 1.21783 1.22357 1.22842 1.23876 1.24742 Beta virt. eigenvalues -- 1.24952 1.25944 1.26163 1.27576 1.27889 Beta virt. eigenvalues -- 1.28646 1.29794 1.31245 1.31612 1.32603 Beta virt. eigenvalues -- 1.33741 1.34362 1.34959 1.36340 1.36732 Beta virt. eigenvalues -- 1.37027 1.38009 1.38999 1.40488 1.40847 Beta virt. eigenvalues -- 1.41048 1.41868 1.42237 1.43543 1.44761 Beta virt. eigenvalues -- 1.45537 1.46208 1.46724 1.47487 1.48462 Beta virt. eigenvalues -- 1.49152 1.50309 1.50830 1.51776 1.52898 Beta virt. eigenvalues -- 1.53421 1.54383 1.54657 1.55778 1.56208 Beta virt. eigenvalues -- 1.56693 1.57808 1.58401 1.58979 1.59159 Beta virt. eigenvalues -- 1.59461 1.60016 1.61087 1.61783 1.62096 Beta virt. eigenvalues -- 1.63646 1.65210 1.65650 1.66401 1.67651 Beta virt. eigenvalues -- 1.68244 1.68958 1.69891 1.70567 1.71194 Beta virt. eigenvalues -- 1.72016 1.73195 1.73595 1.74757 1.74953 Beta virt. eigenvalues -- 1.75410 1.76178 1.77259 1.77986 1.78263 Beta virt. eigenvalues -- 1.79219 1.81146 1.82651 1.82954 1.83084 Beta virt. eigenvalues -- 1.84806 1.85667 1.86404 1.87934 1.88259 Beta virt. eigenvalues -- 1.89671 1.90818 1.91429 1.91985 1.93497 Beta virt. eigenvalues -- 1.93791 1.94429 1.95081 1.96278 1.98529 Beta virt. eigenvalues -- 1.99264 1.99638 2.01243 2.03355 2.03809 Beta virt. eigenvalues -- 2.05043 2.05557 2.06977 2.07963 2.08598 Beta virt. eigenvalues -- 2.10288 2.10593 2.11476 2.12813 2.13842 Beta virt. eigenvalues -- 2.14609 2.15801 2.17223 2.17778 2.18915 Beta virt. eigenvalues -- 2.19189 2.21212 2.22551 2.23985 2.24751 Beta virt. eigenvalues -- 2.25832 2.25941 2.26392 2.27740 2.29881 Beta virt. eigenvalues -- 2.31658 2.31962 2.33690 2.33827 2.35667 Beta virt. eigenvalues -- 2.37458 2.38100 2.38990 2.40482 2.42897 Beta virt. eigenvalues -- 2.44975 2.45151 2.46591 2.48635 2.49967 Beta virt. eigenvalues -- 2.52005 2.54022 2.54378 2.55396 2.58727 Beta virt. eigenvalues -- 2.59549 2.61502 2.61921 2.64517 2.67103 Beta virt. eigenvalues -- 2.68146 2.69615 2.70136 2.73850 2.76337 Beta virt. eigenvalues -- 2.76412 2.78226 2.81418 2.81851 2.82785 Beta virt. eigenvalues -- 2.84404 2.88019 2.88569 2.90219 2.91890 Beta virt. eigenvalues -- 2.93530 2.95525 2.97732 2.98136 2.99974 Beta virt. eigenvalues -- 3.02926 3.04899 3.04951 3.06202 3.08502 Beta virt. eigenvalues -- 3.10057 3.13255 3.15817 3.16433 3.17616 Beta virt. eigenvalues -- 3.17970 3.21689 3.22467 3.23030 3.23943 Beta virt. eigenvalues -- 3.25057 3.26035 3.27565 3.31013 3.32124 Beta virt. eigenvalues -- 3.32632 3.34831 3.37177 3.38268 3.38886 Beta virt. eigenvalues -- 3.42109 3.42880 3.43283 3.44119 3.45128 Beta virt. eigenvalues -- 3.46157 3.46849 3.47862 3.49195 3.51133 Beta virt. eigenvalues -- 3.52303 3.53065 3.55926 3.57587 3.57978 Beta virt. eigenvalues -- 3.59957 3.60484 3.62972 3.64933 3.65779 Beta virt. eigenvalues -- 3.67235 3.68885 3.69117 3.70378 3.71137 Beta virt. eigenvalues -- 3.72788 3.74294 3.74728 3.76640 3.77700 Beta virt. eigenvalues -- 3.79150 3.80625 3.81092 3.82741 3.84718 Beta virt. eigenvalues -- 3.86094 3.86707 3.87255 3.89945 3.91293 Beta virt. eigenvalues -- 3.92229 3.94546 3.96063 3.96596 3.98273 Beta virt. eigenvalues -- 4.00113 4.01860 4.02395 4.03428 4.04360 Beta virt. eigenvalues -- 4.07094 4.07854 4.08606 4.09255 4.11079 Beta virt. eigenvalues -- 4.11838 4.14064 4.15755 4.16030 4.16757 Beta virt. eigenvalues -- 4.17628 4.19963 4.21468 4.22941 4.23795 Beta virt. eigenvalues -- 4.24572 4.25963 4.27857 4.30065 4.31557 Beta virt. eigenvalues -- 4.34023 4.35603 4.35618 4.37963 4.38580 Beta virt. eigenvalues -- 4.39689 4.43324 4.44240 4.45188 4.46200 Beta virt. eigenvalues -- 4.47048 4.48533 4.49804 4.50244 4.52540 Beta virt. eigenvalues -- 4.53452 4.55080 4.56371 4.58871 4.59445 Beta virt. eigenvalues -- 4.61441 4.62052 4.63158 4.63588 4.64427 Beta virt. eigenvalues -- 4.66317 4.68945 4.70867 4.72778 4.73918 Beta virt. eigenvalues -- 4.74405 4.76032 4.77781 4.79038 4.82127 Beta virt. eigenvalues -- 4.85773 4.87285 4.88712 4.89233 4.90524 Beta virt. eigenvalues -- 4.93882 4.95796 4.97085 4.98462 4.99759 Beta virt. eigenvalues -- 5.00787 5.01138 5.05013 5.06902 5.08098 Beta virt. eigenvalues -- 5.09226 5.10590 5.12121 5.13999 5.15663 Beta virt. eigenvalues -- 5.16673 5.18897 5.19714 5.20996 5.22353 Beta virt. eigenvalues -- 5.23870 5.26380 5.26419 5.27137 5.28406 Beta virt. eigenvalues -- 5.30232 5.31583 5.33325 5.37485 5.39232 Beta virt. eigenvalues -- 5.42704 5.43436 5.46577 5.48011 5.51529 Beta virt. eigenvalues -- 5.53837 5.58169 5.59302 5.61706 5.64851 Beta virt. eigenvalues -- 5.69718 5.72860 5.75084 5.78275 5.83882 Beta virt. eigenvalues -- 5.85522 5.86767 5.92505 5.94997 5.96015 Beta virt. eigenvalues -- 5.99853 6.00611 6.02129 6.07358 6.08287 Beta virt. eigenvalues -- 6.16989 6.18797 6.25757 6.30570 6.35956 Beta virt. eigenvalues -- 6.37752 6.38775 6.41538 6.44914 6.48760 Beta virt. eigenvalues -- 6.49818 6.49977 6.53415 6.54653 6.55550 Beta virt. eigenvalues -- 6.57991 6.62410 6.64815 6.66829 6.67706 Beta virt. eigenvalues -- 6.74874 6.76070 6.79705 6.80677 6.81364 Beta virt. eigenvalues -- 6.89797 6.91512 6.93881 6.96816 6.98992 Beta virt. eigenvalues -- 6.99758 7.01149 7.03191 7.03393 7.07590 Beta virt. eigenvalues -- 7.09278 7.11471 7.12172 7.13805 7.18157 Beta virt. eigenvalues -- 7.20849 7.27420 7.31436 7.36351 7.40516 Beta virt. eigenvalues -- 7.45839 7.50706 7.61009 7.67175 7.73949 Beta virt. eigenvalues -- 7.77271 7.81962 7.87032 8.19919 8.24122 Beta virt. eigenvalues -- 8.33494 8.38825 15.00561 15.34627 15.57337 Beta virt. eigenvalues -- 15.77402 16.33435 17.15072 17.74217 18.46682 Beta virt. eigenvalues -- 19.51961 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.358161 0.322960 -0.007908 -0.031065 0.013359 0.023821 2 C 0.322960 6.300615 0.424777 0.480810 -0.338342 -0.151337 3 H -0.007908 0.424777 0.409116 0.000156 -0.025259 -0.010655 4 H -0.031065 0.480810 0.000156 0.421520 -0.078653 -0.042414 5 C 0.013359 -0.338342 -0.025259 -0.078653 5.916348 0.397889 6 H 0.023821 -0.151337 -0.010655 -0.042414 0.397889 0.682389 7 C 0.005374 0.096575 -0.049301 0.011574 -0.383166 -0.116976 8 H 0.017349 -0.054631 -0.029502 -0.005648 -0.104101 0.004993 9 C -0.024609 -0.024356 0.006048 0.013587 0.133915 -0.051328 10 H 0.000142 -0.018805 0.001608 -0.000897 -0.017415 -0.012200 11 C -0.000830 0.006580 0.003050 -0.001419 0.013147 0.010726 12 H -0.000488 0.001715 0.000514 0.000064 0.004804 0.001226 13 H 0.000103 0.001991 0.000516 0.000016 0.000109 -0.000789 14 H -0.000673 -0.001480 0.000117 -0.000074 0.003966 0.000778 15 O -0.007342 0.057161 0.016121 0.027898 -0.191544 -0.114829 16 O 0.001318 -0.010868 -0.004569 -0.002713 -0.059876 -0.025402 17 H 0.000663 0.010123 -0.000168 -0.000322 0.016767 0.012202 18 O 0.002092 0.000402 0.006848 -0.004053 -0.030902 0.005719 19 O -0.000379 0.006668 -0.000386 0.001534 0.044986 -0.018916 20 H 0.000085 -0.000476 0.000161 -0.000068 0.000402 -0.003351 7 8 9 10 11 12 1 H 0.005374 0.017349 -0.024609 0.000142 -0.000830 -0.000488 2 C 0.096575 -0.054631 -0.024356 -0.018805 0.006580 0.001715 3 H -0.049301 -0.029502 0.006048 0.001608 0.003050 0.000514 4 H 0.011574 -0.005648 0.013587 -0.000897 -0.001419 0.000064 5 C -0.383166 -0.104101 0.133915 -0.017415 0.013147 0.004804 6 H -0.116976 0.004993 -0.051328 -0.012200 0.010726 0.001226 7 C 6.146058 0.325812 -0.279808 -0.020202 -0.042254 -0.018117 8 H 0.325812 0.807783 -0.340614 0.043034 -0.039839 -0.025235 9 C -0.279808 -0.340614 7.218414 0.144695 -0.156150 0.015161 10 H -0.020202 0.043034 0.144695 0.629287 -0.153823 -0.017742 11 C -0.042254 -0.039839 -0.156150 -0.153823 6.107528 0.410892 12 H -0.018117 -0.025235 0.015161 -0.017742 0.410892 0.379274 13 H 0.002014 -0.002789 -0.038820 -0.016156 0.453882 -0.001428 14 H -0.019524 -0.000849 -0.019121 -0.001459 0.385771 0.001417 15 O 0.054620 0.056516 0.018692 0.003192 -0.007312 -0.000799 16 O 0.020975 -0.003913 -0.006683 -0.000212 0.002343 0.000164 17 H -0.032508 -0.006080 -0.002488 -0.001184 0.001587 0.000211 18 O -0.159454 -0.003584 0.002458 0.009574 -0.004078 -0.002787 19 O -0.170593 0.004749 -0.016265 0.025201 0.003534 -0.003467 20 H 0.007788 0.005685 0.009040 0.006092 -0.009373 -0.003580 13 14 15 16 17 18 1 H 0.000103 -0.000673 -0.007342 0.001318 0.000663 0.002092 2 C 0.001991 -0.001480 0.057161 -0.010868 0.010123 0.000402 3 H 0.000516 0.000117 0.016121 -0.004569 -0.000168 0.006848 4 H 0.000016 -0.000074 0.027898 -0.002713 -0.000322 -0.004053 5 C 0.000109 0.003966 -0.191544 -0.059876 0.016767 -0.030902 6 H -0.000789 0.000778 -0.114829 -0.025402 0.012202 0.005719 7 C 0.002014 -0.019524 0.054620 0.020975 -0.032508 -0.159454 8 H -0.002789 -0.000849 0.056516 -0.003913 -0.006080 -0.003584 9 C -0.038820 -0.019121 0.018692 -0.006683 -0.002488 0.002458 10 H -0.016156 -0.001459 0.003192 -0.000212 -0.001184 0.009574 11 C 0.453882 0.385771 -0.007312 0.002343 0.001587 -0.004078 12 H -0.001428 0.001417 -0.000799 0.000164 0.000211 -0.002787 13 H 0.367650 -0.000579 -0.000422 0.000134 0.000087 -0.000434 14 H -0.000579 0.354675 -0.000669 0.000220 0.000143 -0.001719 15 O -0.000422 -0.000669 8.784017 -0.201360 0.018058 0.008949 16 O 0.000134 0.000220 -0.201360 8.534094 0.170669 -0.000381 17 H 0.000087 0.000143 0.018058 0.170669 0.567797 0.006477 18 O -0.000434 -0.001719 0.008949 -0.000381 0.006477 8.836551 19 O 0.001193 0.006742 -0.003093 0.008597 0.011497 -0.236399 20 H -0.000590 0.003595 0.001883 -0.002248 -0.003306 0.029912 19 20 1 H -0.000379 0.000085 2 C 0.006668 -0.000476 3 H -0.000386 0.000161 4 H 0.001534 -0.000068 5 C 0.044986 0.000402 6 H -0.018916 -0.003351 7 C -0.170593 0.007788 8 H 0.004749 0.005685 9 C -0.016265 0.009040 10 H 0.025201 0.006092 11 C 0.003534 -0.009373 12 H -0.003467 -0.003580 13 H 0.001193 -0.000590 14 H 0.006742 0.003595 15 O -0.003093 0.001883 16 O 0.008597 -0.002248 17 H 0.011497 -0.003306 18 O -0.236399 0.029912 19 O 8.500936 0.149281 20 H 0.149281 0.661633 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H -0.000150 0.005795 -0.001532 -0.002407 -0.000343 -0.001874 2 C 0.005795 0.022121 0.001635 -0.008110 -0.014093 0.000389 3 H -0.001532 0.001635 -0.003564 0.000883 0.002388 -0.000700 4 H -0.002407 -0.008110 0.000883 0.010074 -0.000624 0.001159 5 C -0.000343 -0.014093 0.002388 -0.000624 0.033797 0.004220 6 H -0.001874 0.000389 -0.000700 0.001159 0.004220 -0.008650 7 C 0.006488 0.022920 0.001485 -0.006960 -0.034211 0.002642 8 H 0.000271 0.007016 -0.002030 -0.000767 -0.018599 -0.001595 9 C -0.004130 -0.025375 0.001339 0.009389 0.008037 0.004946 10 H 0.000009 -0.000510 -0.000373 -0.000039 -0.000528 -0.000122 11 C 0.000396 0.000893 -0.000529 -0.000627 -0.001835 -0.001461 12 H 0.000043 -0.000407 -0.000032 0.000026 0.000336 0.000012 13 H 0.000453 0.000707 -0.000038 -0.000040 -0.000635 -0.000098 14 H -0.000428 -0.000537 0.000003 0.000007 0.000591 0.000041 15 O -0.000519 -0.001334 -0.000489 0.001287 0.003674 0.000353 16 O 0.000228 0.000570 0.000092 -0.000383 -0.002726 -0.000185 17 H -0.000077 -0.000447 -0.000017 0.000066 0.002201 0.000311 18 O -0.000529 -0.002084 0.000236 -0.000044 0.014237 0.000163 19 O -0.000271 -0.000722 -0.000119 0.000156 0.000892 -0.000525 20 H -0.000022 0.000016 -0.000005 0.000027 -0.000538 0.000015 7 8 9 10 11 12 1 H 0.006488 0.000271 -0.004130 0.000009 0.000396 0.000043 2 C 0.022920 0.007016 -0.025375 -0.000510 0.000893 -0.000407 3 H 0.001485 -0.002030 0.001339 -0.000373 -0.000529 -0.000032 4 H -0.006960 -0.000767 0.009389 -0.000039 -0.000627 0.000026 5 C -0.034211 -0.018599 0.008037 -0.000528 -0.001835 0.000336 6 H 0.002642 -0.001595 0.004946 -0.000122 -0.001461 0.000012 7 C 0.023494 0.046116 -0.118772 0.028447 0.031371 0.007733 8 H 0.046116 0.040079 -0.040709 0.005605 0.001867 0.000540 9 C -0.118772 -0.040709 1.443052 -0.070751 -0.112129 -0.020383 10 H 0.028447 0.005605 -0.070751 -0.053921 0.007206 -0.000215 11 C 0.031371 0.001867 -0.112129 0.007206 -0.038911 0.006300 12 H 0.007733 0.000540 -0.020383 -0.000215 0.006300 -0.004679 13 H 0.008371 0.000048 -0.011746 0.000267 0.009590 0.004586 14 H -0.012880 -0.001172 -0.003923 -0.001145 0.019689 0.000357 15 O -0.007083 -0.002561 0.004542 -0.000491 -0.000184 -0.000020 16 O 0.003587 0.000513 -0.000824 -0.000024 0.000017 -0.000023 17 H -0.003603 -0.000578 0.000342 0.000149 0.000088 0.000039 18 O -0.032610 -0.013547 -0.004072 -0.007755 0.003958 0.000250 19 O -0.000369 0.000569 -0.001653 0.001798 -0.001954 -0.000049 20 H -0.000167 0.000023 0.001677 0.000282 0.000736 0.000070 13 14 15 16 17 18 1 H 0.000453 -0.000428 -0.000519 0.000228 -0.000077 -0.000529 2 C 0.000707 -0.000537 -0.001334 0.000570 -0.000447 -0.002084 3 H -0.000038 0.000003 -0.000489 0.000092 -0.000017 0.000236 4 H -0.000040 0.000007 0.001287 -0.000383 0.000066 -0.000044 5 C -0.000635 0.000591 0.003674 -0.002726 0.002201 0.014237 6 H -0.000098 0.000041 0.000353 -0.000185 0.000311 0.000163 7 C 0.008371 -0.012880 -0.007083 0.003587 -0.003603 -0.032610 8 H 0.000048 -0.001172 -0.002561 0.000513 -0.000578 -0.013547 9 C -0.011746 -0.003923 0.004542 -0.000824 0.000342 -0.004072 10 H 0.000267 -0.001145 -0.000491 -0.000024 0.000149 -0.007755 11 C 0.009590 0.019689 -0.000184 0.000017 0.000088 0.003958 12 H 0.004586 0.000357 -0.000020 -0.000023 0.000039 0.000250 13 H 0.017775 -0.009394 -0.000027 0.000011 0.000007 -0.000116 14 H -0.009394 0.053297 0.000063 -0.000017 -0.000027 0.001923 15 O -0.000027 0.000063 0.001040 -0.000257 0.000565 0.000491 16 O 0.000011 -0.000017 -0.000257 0.000655 -0.000141 -0.000179 17 H 0.000007 -0.000027 0.000565 -0.000141 0.000561 -0.001281 18 O -0.000116 0.001923 0.000491 -0.000179 -0.001281 0.092211 19 O -0.000175 -0.000293 0.000320 -0.000295 0.000980 0.000259 20 H -0.000043 0.000118 0.000017 -0.000002 -0.000037 0.000127 19 20 1 H -0.000271 -0.000022 2 C -0.000722 0.000016 3 H -0.000119 -0.000005 4 H 0.000156 0.000027 5 C 0.000892 -0.000538 6 H -0.000525 0.000015 7 C -0.000369 -0.000167 8 H 0.000569 0.000023 9 C -0.001653 0.001677 10 H 0.001798 0.000282 11 C -0.001954 0.000736 12 H -0.000049 0.000070 13 H -0.000175 -0.000043 14 H -0.000293 0.000118 15 O 0.000320 0.000017 16 O -0.000295 -0.000002 17 H 0.000980 -0.000037 18 O 0.000259 0.000127 19 O 0.003554 -0.000414 20 H -0.000414 0.000274 Mulliken charges and spin densities: 1 2 1 H 0.327868 0.001400 2 C -1.110083 0.008443 3 H 0.258715 -0.001364 4 H 0.210166 0.003073 5 C 0.683563 -0.003759 6 H 0.408451 -0.000957 7 C 0.621111 -0.034000 8 H 0.350866 0.021091 9 C -0.601767 1.058857 10 H 0.397268 -0.092110 11 C -0.983962 -0.075517 12 H 0.258201 -0.005518 13 H 0.234313 0.019504 14 H 0.288723 0.046271 15 O -0.519739 -0.000614 16 O -0.420289 0.000620 17 H 0.229774 -0.000900 18 O -0.465192 0.051638 19 O -0.315420 0.001689 20 H 0.147432 0.002153 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.313334 0.011551 5 C 1.092014 -0.004715 7 C 0.971977 -0.012909 9 C -0.204498 0.966747 11 C -0.202725 -0.015260 15 O -0.519739 -0.000614 16 O -0.190515 -0.000280 18 O -0.465192 0.051638 19 O -0.167988 0.003843 Electronic spatial extent (au): = 1357.0144 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.4463 Y= 1.0314 Z= 0.4542 Tot= 4.5868 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.9060 YY= -51.6496 ZZ= -54.4055 XY= 3.7185 XZ= -0.3250 YZ= 0.5993 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.2523 YY= 3.0041 ZZ= 0.2482 XY= 3.7185 XZ= -0.3250 YZ= 0.5993 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -25.2809 YYY= -23.5068 ZZZ= -1.4066 XYY= -0.8931 XXY= -6.1430 XXZ= 4.8690 XZZ= 1.9869 YZZ= -2.4568 YYZ= 1.4445 XYZ= 5.6287 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1040.5583 YYYY= -551.2073 ZZZZ= -139.1628 XXXY= 21.7943 XXXZ= -2.8776 YYYX= 19.1994 YYYZ= -5.0809 ZZZX= -2.2349 ZZZY= -4.2670 XXYY= -239.7757 XXZZ= -191.0599 YYZZ= -117.1616 XXYZ= 1.0669 YYXZ= -14.1167 ZZXY= 0.2031 N-N= 5.089410000993D+02 E-N=-2.185186748214D+03 KE= 4.949961031219D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00112 4.99933 1.78388 1.66760 2 C(13) 0.00491 5.52470 1.97135 1.84284 3 H(1) -0.00006 -0.24763 -0.08836 -0.08260 4 H(1) 0.00097 4.33247 1.54593 1.44516 5 C(13) -0.00065 -0.72864 -0.26000 -0.24305 6 H(1) 0.00001 0.02561 0.00914 0.00854 7 C(13) -0.01560 -17.53311 -6.25625 -5.84842 8 H(1) 0.01010 45.13500 16.10529 15.05542 9 C(13) 0.03611 40.59306 14.48461 13.54039 10 H(1) -0.01299 -58.07116 -20.72123 -19.37046 11 C(13) -0.02666 -29.97147 -10.69456 -9.99741 12 H(1) 0.00527 23.57049 8.41054 7.86227 13 H(1) 0.00979 43.77123 15.61866 14.60051 14 H(1) 0.02924 130.68844 46.63288 43.59297 15 O(17) 0.00046 -0.27924 -0.09964 -0.09314 16 O(17) 0.00007 -0.04451 -0.01588 -0.01485 17 H(1) 0.00002 0.07747 0.02764 0.02584 18 O(17) 0.05616 -34.04493 -12.14808 -11.35617 19 O(17) 0.00276 -1.67195 -0.59659 -0.55770 20 H(1) -0.00004 -0.16597 -0.05922 -0.05536 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.004936 0.001836 -0.006772 2 Atom 0.012835 -0.005713 -0.007122 3 Atom 0.003248 -0.001057 -0.002190 4 Atom 0.003073 -0.001196 -0.001878 5 Atom 0.012805 -0.005661 -0.007144 6 Atom 0.008015 -0.004622 -0.003393 7 Atom 0.008095 -0.007446 -0.000649 8 Atom 0.000096 -0.005940 0.005844 9 Atom -0.550233 0.874382 -0.324148 10 Atom -0.073075 0.007343 0.065733 11 Atom 0.004383 0.007146 -0.011530 12 Atom 0.001105 -0.006982 0.005877 13 Atom 0.016136 -0.008664 -0.007472 14 Atom 0.008448 -0.000507 -0.007941 15 Atom 0.000686 -0.002104 0.001418 16 Atom 0.001025 0.001147 -0.002172 17 Atom 0.003254 -0.000921 -0.002333 18 Atom -0.061557 0.132492 -0.070935 19 Atom -0.004969 0.008498 -0.003529 20 Atom -0.005239 0.011365 -0.006126 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.008860 0.002606 0.004192 2 Atom 0.005324 -0.004037 0.000032 3 Atom 0.004612 -0.002800 -0.001804 4 Atom 0.002612 0.001142 0.000574 5 Atom -0.001167 -0.000024 -0.001894 6 Atom -0.001210 0.005162 -0.000847 7 Atom -0.001964 -0.010082 0.008587 8 Atom -0.002805 -0.014572 0.001823 9 Atom 0.096736 -0.038891 -0.571712 10 Atom 0.007135 0.004385 0.021040 11 Atom 0.006448 0.008764 -0.003999 12 Atom 0.001819 0.012017 0.003833 13 Atom -0.005150 0.002309 -0.000558 14 Atom 0.011444 0.003336 0.000283 15 Atom -0.000059 0.004308 0.001897 16 Atom -0.000777 -0.000463 0.000411 17 Atom -0.002459 -0.000540 0.000451 18 Atom -0.131400 -0.067678 0.108824 19 Atom -0.012700 -0.003857 0.006577 20 Atom -0.000880 -0.000417 -0.002368 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0086 -4.591 -1.638 -1.532 0.1378 -0.4675 0.8732 1 H(1) Bbb -0.0049 -2.598 -0.927 -0.867 0.6653 -0.6094 -0.4313 Bcc 0.0135 7.189 2.565 2.398 0.7338 0.6404 0.2270 Baa -0.0086 -1.151 -0.411 -0.384 0.2831 -0.5348 0.7962 2 C(13) Bbb -0.0064 -0.854 -0.305 -0.285 -0.1024 0.8085 0.5795 Bcc 0.0149 2.005 0.715 0.669 0.9536 0.2455 -0.1741 Baa -0.0040 -2.132 -0.761 -0.711 -0.5303 0.8475 0.0242 3 H(1) Bbb -0.0034 -1.789 -0.638 -0.597 0.2917 0.1555 0.9438 Bcc 0.0073 3.920 1.399 1.308 0.7961 0.5076 -0.3297 Baa -0.0024 -1.300 -0.464 -0.434 -0.4109 0.9070 -0.0917 4 H(1) Bbb -0.0021 -1.136 -0.405 -0.379 -0.2151 0.0013 0.9766 Bcc 0.0046 2.436 0.869 0.812 0.8859 0.4210 0.1946 Baa -0.0085 -1.135 -0.405 -0.379 0.0322 0.5696 0.8213 5 C(13) Bbb -0.0044 -0.593 -0.212 -0.198 0.0547 0.8195 -0.5705 Bcc 0.0129 1.728 0.617 0.576 0.9980 -0.0633 0.0048 Baa -0.0055 -2.957 -1.055 -0.986 -0.2921 0.4111 0.8635 6 H(1) Bbb -0.0046 -2.455 -0.876 -0.819 0.2315 0.9065 -0.3532 Bcc 0.0101 5.412 1.931 1.805 0.9279 -0.0967 0.3599 Baa -0.0142 -1.906 -0.680 -0.636 -0.2214 0.7410 -0.6340 7 C(13) Bbb -0.0023 -0.310 -0.111 -0.103 0.6061 0.6138 0.5058 Bcc 0.0165 2.216 0.791 0.739 0.7640 -0.2723 -0.5850 Baa -0.0121 -6.434 -2.296 -2.146 0.7725 0.1720 0.6113 8 H(1) Bbb -0.0062 -3.300 -1.178 -1.101 -0.0512 0.9764 -0.2100 Bcc 0.0182 9.734 3.473 3.247 -0.6329 0.1309 0.7631 Baa -0.5568 -74.715 -26.660 -24.922 0.9973 -0.0442 0.0581 9 C(13) Bbb -0.5531 -74.223 -26.484 -24.758 -0.0374 0.3737 0.9268 Bcc 1.1099 148.938 53.145 49.680 0.0627 0.9265 -0.3711 Baa -0.0738 -39.350 -14.041 -13.126 0.9964 -0.0828 -0.0188 10 H(1) Bbb 0.0009 0.506 0.181 0.169 0.0728 0.9471 -0.3125 Bcc 0.0728 38.844 13.861 12.957 0.0437 0.3100 0.9497 Baa -0.0171 -2.292 -0.818 -0.765 -0.4306 0.2574 0.8651 11 C(13) Bbb 0.0044 0.590 0.211 0.197 -0.5795 0.6560 -0.4836 Bcc 0.0127 1.702 0.607 0.568 0.6920 0.7095 0.1333 Baa -0.0094 -5.002 -1.785 -1.668 0.6080 0.5111 -0.6076 12 H(1) Bbb -0.0071 -3.784 -1.350 -1.262 -0.4966 0.8419 0.2113 Bcc 0.0165 8.786 3.135 2.931 0.6195 0.1732 0.7657 Baa -0.0097 -5.173 -1.846 -1.726 0.1912 0.9804 0.0477 13 H(1) Bbb -0.0077 -4.105 -1.465 -1.369 -0.1025 -0.0284 0.9943 Bcc 0.0174 9.278 3.311 3.095 0.9762 -0.1950 0.0950 Baa -0.0099 -5.303 -1.892 -1.769 -0.4649 0.5430 0.6993 14 H(1) Bbb -0.0067 -3.558 -1.269 -1.187 0.3226 -0.6316 0.7049 Bcc 0.0166 8.861 3.162 2.956 0.8245 0.5533 0.1184 Baa -0.0042 0.304 0.108 0.101 -0.5473 -0.5703 0.6126 15 O(17) Bbb -0.0014 0.103 0.037 0.034 -0.5320 0.8021 0.2714 Bcc 0.0056 -0.407 -0.145 -0.136 0.6461 0.1774 0.7424 Baa -0.0023 0.164 0.058 0.055 0.1174 -0.0925 0.9888 16 O(17) Bbb 0.0003 -0.022 -0.008 -0.007 0.7279 0.6853 -0.0224 Bcc 0.0020 -0.142 -0.051 -0.047 -0.6755 0.7224 0.1478 Baa -0.0025 -1.323 -0.472 -0.441 -0.0847 -0.3980 0.9135 17 H(1) Bbb -0.0020 -1.057 -0.377 -0.353 0.4237 0.8153 0.3945 Bcc 0.0045 2.380 0.849 0.794 0.9018 -0.4205 -0.0996 Baa -0.1359 9.831 3.508 3.279 0.8104 0.1693 0.5609 18 O(17) Bbb -0.1138 8.236 2.939 2.747 -0.3996 -0.5403 0.7405 Bcc 0.2497 -18.067 -6.447 -6.026 -0.4285 0.8242 0.3702 Baa -0.0126 0.912 0.326 0.304 0.8551 0.5183 -0.0121 19 O(17) Bbb -0.0061 0.444 0.158 0.148 0.1777 -0.2710 0.9460 Bcc 0.0187 -1.357 -0.484 -0.453 -0.4870 0.8111 0.3238 Baa -0.0066 -3.546 -1.265 -1.183 0.3604 0.1389 0.9224 20 H(1) Bbb -0.0051 -2.707 -0.966 -0.903 0.9316 -0.0025 -0.3636 Bcc 0.0117 6.253 2.231 2.086 -0.0482 0.9903 -0.1303 --------------------------------------------------------------------------------- 1\1\GINC-NODE225\FOpt\UwB97XD\Aug-CC-pVTZ\C5H11O4(2)\ROOT\26-Nov-2017\ 0\\#opt freq int=ultrafine wb97xd/aug-cc-pvtz\\Titel\\0,2\H,0.00620727 62,2.6425688062,0.8543932136\C,0.8586908409,2.2437404504,0.307040935\H ,0.8235017916,2.6315435551,-0.7118636917\H,1.7741855525,2.5946419444,0 .7781423295\C,0.8339156042,0.7259158344,0.2978800094\H,0.9223031749,0. 3278422528,1.310973147\C,-0.4396064318,0.1927790377,-0.3634131831\H,-0 .4486691736,0.5429658023,-1.4029058507\C,-1.6944135777,0.5767958862,0. 3252736842\H,-1.6461370621,0.8949513982,1.3585373887\C,-3.017513282,0. 3026949731,-0.2852772385\H,-2.9674859394,0.3244249732,-1.3749427792\H, -3.7680745082,1.0211801469,0.0457518684\H,-3.3972588876,-0.6901116703, -0.0084407824\O,1.9772320785,0.3275824057,-0.4444187189\O,2.3881419664 ,-0.9697317252,-0.0362935382\H,1.740233056,-1.5333290766,-0.4795323144 \O,-0.3630028296,-1.2363600021,-0.5868105898\O,-0.455814544,-1.9069767 915,0.6708781902\H,-1.3440291053,-2.2742632008,0.6255609211\\Version=E M64L-G09RevD.01\State=2-A\HF=-497.8360789\S2=0.754795\S2-1=0.\S2A=0.75 0017\RMSD=3.628e-09\RMSF=4.326e-06\Dipole=-1.7647469,0.3272723,0.18748 \Quadrupole=-2.6415026,2.4326282,0.2088743,2.5659872,-0.1927584,0.4936 582\PG=C01 [X(C5H11O4)]\\@ ... UNTIL SCIENCE IS MIXED WITH EMOTION AND APPEALS TO THE HEART AND IMAGINATION , IT IS LIKE DEAD INORGANIC MATTER; AND WHEN IT IS SO MIXED AND SO TRANSFORMED IT IS LITERATURE. -- JOHN BURROUGHS Job cpu time: 4 days 18 hours 19 minutes 40.8 seconds. File lengths (MBytes): RWF= 472 Int= 0 D2E= 0 Chk= 39 Scr= 1 Normal termination of Gaussian 09 at Sun Nov 26 12:48:07 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-ss-avtz-16ooh-15-p131.chk" ----- Titel ----- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. H,0,0.0062072762,2.6425688062,0.8543932136 C,0,0.8586908409,2.2437404504,0.307040935 H,0,0.8235017916,2.6315435551,-0.7118636917 H,0,1.7741855525,2.5946419444,0.7781423295 C,0,0.8339156042,0.7259158344,0.2978800094 H,0,0.9223031749,0.3278422528,1.310973147 C,0,-0.4396064318,0.1927790377,-0.3634131831 H,0,-0.4486691736,0.5429658023,-1.4029058507 C,0,-1.6944135777,0.5767958862,0.3252736842 H,0,-1.6461370621,0.8949513982,1.3585373887 C,0,-3.017513282,0.3026949731,-0.2852772385 H,0,-2.9674859394,0.3244249732,-1.3749427792 H,0,-3.7680745082,1.0211801469,0.0457518684 H,0,-3.3972588876,-0.6901116703,-0.0084407824 O,0,1.9772320785,0.3275824057,-0.4444187189 O,0,2.3881419664,-0.9697317252,-0.0362935382 H,0,1.740233056,-1.5333290766,-0.4795323144 O,0,-0.3630028296,-1.2363600021,-0.5868105898 O,0,-0.455814544,-1.9069767915,0.6708781902 H,0,-1.3440291053,-2.2742632008,0.6255609211 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0888 calculate D2E/DX2 analytically ! ! R2 R(2,3) 1.0908 calculate D2E/DX2 analytically ! ! R3 R(2,4) 1.0877 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.5181 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.0921 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.5308 calculate D2E/DX2 analytically ! ! R7 R(5,15) 1.4202 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0969 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.482 calculate D2E/DX2 analytically ! ! R10 R(7,18) 1.4485 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.0822 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.4827 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.091 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.0905 calculate D2E/DX2 analytically ! ! R15 R(11,14) 1.0984 calculate D2E/DX2 analytically ! ! R16 R(15,16) 1.4207 calculate D2E/DX2 analytically ! ! R17 R(16,17) 0.9664 calculate D2E/DX2 analytically ! ! R18 R(18,19) 1.4283 calculate D2E/DX2 analytically ! ! R19 R(19,20) 0.9622 calculate D2E/DX2 analytically ! ! A1 A(1,2,3) 108.3071 calculate D2E/DX2 analytically ! ! A2 A(1,2,4) 108.8501 calculate D2E/DX2 analytically ! ! A3 A(1,2,5) 110.8864 calculate D2E/DX2 analytically ! ! A4 A(3,2,4) 108.4828 calculate D2E/DX2 analytically ! ! A5 A(3,2,5) 110.4452 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 109.8095 calculate D2E/DX2 analytically ! ! A7 A(2,5,6) 110.949 calculate D2E/DX2 analytically ! ! A8 A(2,5,7) 111.3707 calculate D2E/DX2 analytically ! ! A9 A(2,5,15) 105.6915 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 109.9456 calculate D2E/DX2 analytically ! ! A11 A(6,5,15) 108.511 calculate D2E/DX2 analytically ! ! A12 A(7,5,15) 110.2594 calculate D2E/DX2 analytically ! ! A13 A(5,7,8) 107.7616 calculate D2E/DX2 analytically ! ! A14 A(5,7,9) 114.4187 calculate D2E/DX2 analytically ! ! A15 A(5,7,18) 111.4837 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 110.5272 calculate D2E/DX2 analytically ! ! A17 A(8,7,18) 99.7447 calculate D2E/DX2 analytically ! ! A18 A(9,7,18) 111.8452 calculate D2E/DX2 analytically ! ! A19 A(7,9,10) 118.8221 calculate D2E/DX2 analytically ! ! A20 A(7,9,11) 121.0838 calculate D2E/DX2 analytically ! ! A21 A(10,9,11) 119.1634 calculate D2E/DX2 analytically ! ! A22 A(9,11,12) 111.5098 calculate D2E/DX2 analytically ! ! A23 A(9,11,13) 111.5544 calculate D2E/DX2 analytically ! ! A24 A(9,11,14) 111.8272 calculate D2E/DX2 analytically ! ! A25 A(12,11,13) 108.761 calculate D2E/DX2 analytically ! ! A26 A(12,11,14) 106.5931 calculate D2E/DX2 analytically ! ! A27 A(13,11,14) 106.3235 calculate D2E/DX2 analytically ! ! A28 A(5,15,16) 109.8048 calculate D2E/DX2 analytically ! ! A29 A(15,16,17) 101.9395 calculate D2E/DX2 analytically ! ! A30 A(7,18,19) 108.9046 calculate D2E/DX2 analytically ! ! A31 A(18,19,20) 101.404 calculate D2E/DX2 analytically ! ! D1 D(1,2,5,6) -62.9395 calculate D2E/DX2 analytically ! ! D2 D(1,2,5,7) 59.8839 calculate D2E/DX2 analytically ! ! D3 D(1,2,5,15) 179.6302 calculate D2E/DX2 analytically ! ! D4 D(3,2,5,6) 176.9903 calculate D2E/DX2 analytically ! ! D5 D(3,2,5,7) -60.1863 calculate D2E/DX2 analytically ! ! D6 D(3,2,5,15) 59.56 calculate D2E/DX2 analytically ! ! D7 D(4,2,5,6) 57.3932 calculate D2E/DX2 analytically ! ! D8 D(4,2,5,7) -179.7834 calculate D2E/DX2 analytically ! ! D9 D(4,2,5,15) -60.0371 calculate D2E/DX2 analytically ! ! D10 D(2,5,7,8) 61.4019 calculate D2E/DX2 analytically ! ! D11 D(2,5,7,9) -61.9519 calculate D2E/DX2 analytically ! ! D12 D(2,5,7,18) 169.8881 calculate D2E/DX2 analytically ! ! D13 D(6,5,7,8) -175.2011 calculate D2E/DX2 analytically ! ! D14 D(6,5,7,9) 61.4451 calculate D2E/DX2 analytically ! ! D15 D(6,5,7,18) -66.7149 calculate D2E/DX2 analytically ! ! D16 D(15,5,7,8) -55.5996 calculate D2E/DX2 analytically ! ! D17 D(15,5,7,9) -178.9534 calculate D2E/DX2 analytically ! ! D18 D(15,5,7,18) 52.8866 calculate D2E/DX2 analytically ! ! D19 D(2,5,15,16) 154.115 calculate D2E/DX2 analytically ! ! D20 D(6,5,15,16) 35.0569 calculate D2E/DX2 analytically ! ! D21 D(7,5,15,16) -85.4101 calculate D2E/DX2 analytically ! ! D22 D(5,7,9,10) -19.6608 calculate D2E/DX2 analytically ! ! D23 D(5,7,9,11) 171.472 calculate D2E/DX2 analytically ! ! D24 D(8,7,9,10) -141.5134 calculate D2E/DX2 analytically ! ! D25 D(8,7,9,11) 49.6195 calculate D2E/DX2 analytically ! ! D26 D(18,7,9,10) 108.3158 calculate D2E/DX2 analytically ! ! D27 D(18,7,9,11) -60.5513 calculate D2E/DX2 analytically ! ! D28 D(5,7,18,19) 71.3538 calculate D2E/DX2 analytically ! ! D29 D(8,7,18,19) -175.0539 calculate D2E/DX2 analytically ! ! D30 D(9,7,18,19) -58.1717 calculate D2E/DX2 analytically ! ! D31 D(7,9,11,12) -30.419 calculate D2E/DX2 analytically ! ! D32 D(7,9,11,13) -152.2467 calculate D2E/DX2 analytically ! ! D33 D(7,9,11,14) 88.8233 calculate D2E/DX2 analytically ! ! D34 D(10,9,11,12) 160.7511 calculate D2E/DX2 analytically ! ! D35 D(10,9,11,13) 38.9235 calculate D2E/DX2 analytically ! ! D36 D(10,9,11,14) -80.0065 calculate D2E/DX2 analytically ! ! D37 D(5,15,16,17) 77.0342 calculate D2E/DX2 analytically ! ! D38 D(7,18,19,20) 106.9898 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 0.006207 2.642569 0.854393 2 6 0 0.858691 2.243740 0.307041 3 1 0 0.823502 2.631544 -0.711864 4 1 0 1.774186 2.594642 0.778142 5 6 0 0.833916 0.725916 0.297880 6 1 0 0.922303 0.327842 1.310973 7 6 0 -0.439606 0.192779 -0.363413 8 1 0 -0.448669 0.542966 -1.402906 9 6 0 -1.694414 0.576796 0.325274 10 1 0 -1.646137 0.894951 1.358537 11 6 0 -3.017513 0.302695 -0.285277 12 1 0 -2.967486 0.324425 -1.374943 13 1 0 -3.768075 1.021180 0.045752 14 1 0 -3.397259 -0.690112 -0.008441 15 8 0 1.977232 0.327582 -0.444419 16 8 0 2.388142 -0.969732 -0.036294 17 1 0 1.740233 -1.533329 -0.479532 18 8 0 -0.363003 -1.236360 -0.586811 19 8 0 -0.455815 -1.906977 0.670878 20 1 0 -1.344029 -2.274263 0.625561 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088755 0.000000 3 H 1.766707 1.090778 0.000000 4 H 1.770271 1.087749 1.767846 0.000000 5 C 2.160640 1.518054 2.156643 2.146368 0.000000 6 H 2.530940 2.163930 3.067356 2.479515 1.092077 7 C 2.771872 2.518239 2.768471 3.460198 1.530817 8 H 3.116191 2.743309 2.541282 3.729267 2.138029 9 C 2.727544 3.049160 3.411384 4.038313 2.532871 10 H 2.457350 3.032992 3.660796 3.863213 2.702634 11 C 3.989579 4.375324 4.512085 5.417034 3.918251 12 H 4.380249 4.599181 4.487099 5.680943 4.172551 13 H 4.186646 4.792691 4.924411 5.807652 4.618340 14 H 4.840953 5.178815 5.416920 6.176743 4.472338 15 O 3.306208 2.342539 2.590532 2.583688 1.420158 16 O 4.417652 3.575402 3.984178 3.707426 2.324330 17 H 4.714268 3.957533 4.270894 4.315442 2.555380 18 O 4.154452 3.795076 4.047729 4.594262 2.462888 19 O 4.576626 4.369068 4.913939 5.024836 2.955445 20 H 5.103993 5.036446 5.527552 5.783838 3.721813 6 7 8 9 10 6 H 0.000000 7 C 2.162547 0.000000 8 H 3.048111 1.096931 0.000000 9 C 2.807274 1.481992 2.130640 0.000000 10 H 2.630734 2.216726 3.030411 1.082214 0.000000 11 C 4.250977 2.581432 2.811723 1.482733 2.221163 12 H 4.727009 2.725931 2.528434 2.138958 3.089236 13 H 4.907254 3.454325 3.653184 2.139084 2.498391 14 H 4.629870 3.106961 3.487004 2.148512 2.729007 15 O 2.047993 2.421950 2.617267 3.759723 4.086730 16 O 2.376449 3.074833 3.493334 4.380609 4.658112 17 H 2.709036 2.782918 3.155141 4.110613 4.554399 18 O 2.774946 1.448521 1.959426 2.427362 3.158053 19 O 2.702470 2.340726 3.209805 2.796908 3.120985 20 H 3.518097 2.807552 3.585126 2.888162 3.266871 11 12 13 14 15 11 C 0.000000 12 H 1.091030 0.000000 13 H 1.090479 1.773354 0.000000 14 H 1.098413 1.755368 1.751845 0.000000 15 O 4.997342 5.031513 5.807744 5.487343 0.000000 16 O 5.558972 5.670059 6.470662 5.792221 1.420717 17 H 5.103417 5.139614 6.094497 5.227501 1.876271 18 O 3.083186 3.136963 4.134143 3.136815 2.818313 19 O 3.515563 3.933577 4.464969 3.254893 3.486669 20 H 3.204823 3.659345 4.131842 2.669690 4.352612 16 17 18 19 20 16 O 0.000000 17 H 0.966379 0.000000 18 O 2.818325 2.126805 0.000000 19 O 3.076785 2.507126 1.428328 0.000000 20 H 4.008610 3.359001 1.873366 0.962226 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 0.126962 2.655044 0.791804 2 6 0 0.961432 2.206648 0.255159 3 1 0 0.941511 2.568810 -0.773548 4 1 0 1.891301 2.531055 0.717007 5 6 0 0.873049 0.691477 0.285716 6 1 0 0.945685 0.316674 1.308887 7 6 0 -0.422361 0.195095 -0.361525 8 1 0 -0.417775 0.518053 -1.409826 9 6 0 -1.659280 0.649262 0.316754 10 1 0 -1.596678 0.992023 1.341343 11 6 0 -2.993315 0.415005 -0.286546 12 1 0 -2.943510 0.406118 -1.376402 13 1 0 -3.712770 1.172738 0.025495 14 1 0 -3.414065 -0.553428 0.016137 15 8 0 1.997922 0.226284 -0.445793 16 8 0 2.354501 -1.076002 -0.003820 17 1 0 1.683095 -1.623336 -0.432223 18 8 0 -0.405951 -1.241351 -0.547442 19 8 0 -0.525534 -1.874371 0.727355 20 1 0 -1.428408 -2.205153 0.691577 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1564112 1.2592339 0.8833433 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 508.9527648288 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 508.9410000993 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.98D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-15-p131.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.836078888 A.U. after 1 cycles NFock= 1 Conv=0.30D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7548, after 0.7500 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 0.99561129D+02 **** Warning!!: The largest beta MO coefficient is 0.96995381D+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 1.54D+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= 9.33D+00 2.48D-01. 60 vectors produced by pass 2 Test12= 7.31D-14 1.59D-09 XBig12= 6.29D-01 1.26D-01. 60 vectors produced by pass 3 Test12= 7.31D-14 1.59D-09 XBig12= 1.45D-02 2.06D-02. 60 vectors produced by pass 4 Test12= 7.31D-14 1.59D-09 XBig12= 2.05D-04 1.68D-03. 60 vectors produced by pass 5 Test12= 7.31D-14 1.59D-09 XBig12= 2.22D-06 1.62D-04. 60 vectors produced by pass 6 Test12= 7.31D-14 1.59D-09 XBig12= 2.57D-08 1.13D-05. 49 vectors produced by pass 7 Test12= 7.31D-14 1.59D-09 XBig12= 2.60D-10 9.78D-07. 4 vectors produced by pass 8 Test12= 7.31D-14 1.59D-09 XBig12= 2.62D-12 1.35D-07. 3 vectors produced by pass 9 Test12= 7.31D-14 1.59D-09 XBig12= 3.02D-14 1.06D-08. 3 vectors produced by pass 10 Test12= 7.31D-14 1.59D-09 XBig12= 2.71D-15 2.60D-09. 3 vectors produced by pass 11 Test12= 7.31D-14 1.59D-09 XBig12= 3.77D-15 4.76D-09. 3 vectors produced by pass 12 Test12= 7.31D-14 1.59D-09 XBig12= 2.53D-15 3.71D-09. 3 vectors produced by pass 13 Test12= 7.31D-14 1.59D-09 XBig12= 3.18D-15 4.09D-09. 3 vectors produced by pass 14 Test12= 7.31D-14 1.59D-09 XBig12= 6.10D-15 5.60D-09. 3 vectors produced by pass 15 Test12= 7.31D-14 1.59D-09 XBig12= 4.67D-15 4.14D-09. 3 vectors produced by pass 16 Test12= 7.31D-14 1.59D-09 XBig12= 4.91D-15 5.46D-09. 3 vectors produced by pass 17 Test12= 7.31D-14 1.59D-09 XBig12= 5.61D-15 4.98D-09. 1 vectors produced by pass 18 Test12= 7.31D-14 1.59D-09 XBig12= 9.98D-16 2.22D-09. InvSVY: IOpt=1 It= 1 EMax= 9.77D-15 Solved reduced A of dimension 501 with 63 vectors. Isotropic polarizability for W= 0.000000 83.50 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 -- -19.32955 -19.32201 -19.30301 -19.29155 -10.35348 Alpha occ. eigenvalues -- -10.34318 -10.31518 -10.29828 -10.28462 -1.24985 Alpha occ. eigenvalues -- -1.22364 -1.03439 -1.00527 -0.90529 -0.85544 Alpha occ. eigenvalues -- -0.79279 -0.71902 -0.69502 -0.63121 -0.62212 Alpha occ. eigenvalues -- -0.59076 -0.58453 -0.55846 -0.53944 -0.52198 Alpha occ. eigenvalues -- -0.51455 -0.49478 -0.49271 -0.48117 -0.46531 Alpha occ. eigenvalues -- -0.45328 -0.43437 -0.40785 -0.39209 -0.36637 Alpha occ. eigenvalues -- -0.34430 -0.30137 Alpha virt. eigenvalues -- 0.02254 0.03337 0.03501 0.04132 0.05153 Alpha virt. eigenvalues -- 0.05546 0.05880 0.06102 0.06412 0.07728 Alpha virt. eigenvalues -- 0.07952 0.09172 0.10139 0.10354 0.10789 Alpha virt. eigenvalues -- 0.11470 0.11662 0.11917 0.12725 0.12857 Alpha virt. eigenvalues -- 0.13385 0.13687 0.14060 0.14456 0.15023 Alpha virt. eigenvalues -- 0.15645 0.15908 0.16009 0.16383 0.18237 Alpha virt. eigenvalues -- 0.18651 0.18824 0.19268 0.20179 0.20308 Alpha virt. eigenvalues -- 0.21334 0.21430 0.21793 0.22574 0.22664 Alpha virt. eigenvalues -- 0.23012 0.23671 0.24468 0.25202 0.25300 Alpha virt. eigenvalues -- 0.26515 0.26899 0.27054 0.27282 0.27917 Alpha virt. eigenvalues -- 0.28678 0.29206 0.29332 0.29904 0.30921 Alpha virt. eigenvalues -- 0.31033 0.31402 0.31818 0.32561 0.32863 Alpha virt. eigenvalues -- 0.33492 0.33582 0.33838 0.34817 0.35127 Alpha virt. eigenvalues -- 0.35680 0.36201 0.36878 0.37363 0.37998 Alpha virt. eigenvalues -- 0.38574 0.39139 0.39587 0.40155 0.40251 Alpha virt. eigenvalues -- 0.40727 0.41307 0.41961 0.42365 0.42641 Alpha virt. eigenvalues -- 0.42884 0.43153 0.43738 0.44007 0.44488 Alpha virt. eigenvalues -- 0.44999 0.45579 0.45946 0.46413 0.47246 Alpha virt. eigenvalues -- 0.47302 0.48690 0.48998 0.49336 0.49779 Alpha virt. eigenvalues -- 0.50353 0.50837 0.51076 0.51693 0.52002 Alpha virt. eigenvalues -- 0.52605 0.52942 0.54052 0.54382 0.55421 Alpha virt. eigenvalues -- 0.55456 0.55749 0.56305 0.57200 0.57823 Alpha virt. eigenvalues -- 0.58762 0.59079 0.59853 0.60244 0.61064 Alpha virt. eigenvalues -- 0.61591 0.62215 0.63352 0.64210 0.65464 Alpha virt. eigenvalues -- 0.65872 0.66541 0.67316 0.68533 0.69216 Alpha virt. eigenvalues -- 0.69680 0.71322 0.72132 0.72555 0.73283 Alpha virt. eigenvalues -- 0.73472 0.73914 0.74326 0.75226 0.76371 Alpha virt. eigenvalues -- 0.76755 0.77574 0.78021 0.78307 0.79169 Alpha virt. eigenvalues -- 0.79630 0.80314 0.82131 0.82330 0.82720 Alpha virt. eigenvalues -- 0.83608 0.84271 0.84562 0.85558 0.86194 Alpha virt. eigenvalues -- 0.86507 0.86845 0.87217 0.88112 0.88520 Alpha virt. eigenvalues -- 0.88916 0.90089 0.90741 0.91352 0.91507 Alpha virt. eigenvalues -- 0.92772 0.93380 0.93728 0.95018 0.95141 Alpha virt. eigenvalues -- 0.95741 0.96675 0.97257 0.97890 0.98292 Alpha virt. eigenvalues -- 0.98607 0.98907 0.99171 1.00517 1.01487 Alpha virt. eigenvalues -- 1.02624 1.03430 1.03985 1.04658 1.04936 Alpha virt. eigenvalues -- 1.05757 1.07013 1.07040 1.07182 1.07733 Alpha virt. eigenvalues -- 1.08000 1.09112 1.09771 1.10077 1.10255 Alpha virt. eigenvalues -- 1.11555 1.11899 1.12611 1.13091 1.13575 Alpha virt. eigenvalues -- 1.14766 1.15170 1.15826 1.17141 1.17513 Alpha virt. eigenvalues -- 1.18609 1.19410 1.20260 1.20591 1.21782 Alpha virt. eigenvalues -- 1.22374 1.22806 1.23843 1.24505 1.24994 Alpha virt. eigenvalues -- 1.25879 1.26142 1.27500 1.27827 1.28709 Alpha virt. eigenvalues -- 1.29666 1.31174 1.31595 1.32522 1.33740 Alpha virt. eigenvalues -- 1.34309 1.34724 1.36275 1.36718 1.36959 Alpha virt. eigenvalues -- 1.37856 1.38963 1.40369 1.40830 1.40978 Alpha virt. eigenvalues -- 1.41859 1.42103 1.43429 1.44697 1.45512 Alpha virt. eigenvalues -- 1.46017 1.46652 1.47392 1.48409 1.48909 Alpha virt. eigenvalues -- 1.50165 1.50702 1.51622 1.52827 1.53393 Alpha virt. eigenvalues -- 1.54207 1.54594 1.55601 1.56229 1.56655 Alpha virt. eigenvalues -- 1.57724 1.58247 1.58900 1.59102 1.59397 Alpha virt. eigenvalues -- 1.59961 1.61038 1.61703 1.61997 1.63268 Alpha virt. eigenvalues -- 1.65137 1.65415 1.66296 1.67255 1.68171 Alpha virt. eigenvalues -- 1.68756 1.69738 1.70354 1.70998 1.71849 Alpha virt. eigenvalues -- 1.73061 1.73403 1.74693 1.74835 1.75201 Alpha virt. eigenvalues -- 1.76075 1.77185 1.77920 1.78153 1.79088 Alpha virt. eigenvalues -- 1.80919 1.82485 1.82545 1.82972 1.84692 Alpha virt. eigenvalues -- 1.85526 1.86310 1.87687 1.88196 1.89485 Alpha virt. eigenvalues -- 1.90714 1.91326 1.91840 1.93352 1.93637 Alpha virt. eigenvalues -- 1.94316 1.94862 1.96115 1.98351 1.99066 Alpha virt. eigenvalues -- 1.99577 2.00893 2.03289 2.03618 2.04784 Alpha virt. eigenvalues -- 2.05357 2.06810 2.07812 2.08463 2.10142 Alpha virt. eigenvalues -- 2.10423 2.11374 2.12342 2.13764 2.14508 Alpha virt. eigenvalues -- 2.15531 2.17036 2.17638 2.18826 2.18999 Alpha virt. eigenvalues -- 2.21133 2.22371 2.23739 2.24617 2.25557 Alpha virt. eigenvalues -- 2.25848 2.26258 2.27619 2.29548 2.31533 Alpha virt. eigenvalues -- 2.31764 2.33614 2.33763 2.35476 2.37302 Alpha virt. eigenvalues -- 2.38008 2.38822 2.40342 2.42610 2.44729 Alpha virt. eigenvalues -- 2.45067 2.46441 2.48520 2.49710 2.51894 Alpha virt. eigenvalues -- 2.53888 2.54244 2.55277 2.58543 2.59472 Alpha virt. eigenvalues -- 2.61321 2.61720 2.64318 2.67001 2.68042 Alpha virt. eigenvalues -- 2.69475 2.70005 2.73598 2.76100 2.76324 Alpha virt. eigenvalues -- 2.77960 2.81269 2.81615 2.82637 2.84170 Alpha virt. eigenvalues -- 2.87840 2.88365 2.90002 2.91630 2.93390 Alpha virt. eigenvalues -- 2.95068 2.97657 2.97787 2.99690 3.02809 Alpha virt. eigenvalues -- 3.04372 3.04777 3.05977 3.08355 3.09986 Alpha virt. eigenvalues -- 3.12843 3.15310 3.16215 3.17497 3.17763 Alpha virt. eigenvalues -- 3.21205 3.22176 3.22583 3.23664 3.24435 Alpha virt. eigenvalues -- 3.25599 3.26664 3.30613 3.32004 3.32233 Alpha virt. eigenvalues -- 3.34314 3.36832 3.37580 3.38402 3.41636 Alpha virt. eigenvalues -- 3.42234 3.42649 3.43403 3.44651 3.45925 Alpha virt. eigenvalues -- 3.46559 3.47695 3.48970 3.50512 3.51925 Alpha virt. eigenvalues -- 3.52662 3.55518 3.56255 3.57505 3.59626 Alpha virt. eigenvalues -- 3.60069 3.62027 3.64651 3.65341 3.66885 Alpha virt. eigenvalues -- 3.68287 3.68743 3.70127 3.70419 3.72097 Alpha virt. eigenvalues -- 3.73760 3.74549 3.76013 3.76946 3.78498 Alpha virt. eigenvalues -- 3.80257 3.80645 3.82187 3.83780 3.85568 Alpha virt. eigenvalues -- 3.86261 3.86867 3.89251 3.90985 3.91314 Alpha virt. eigenvalues -- 3.93634 3.95790 3.96386 3.97831 3.99895 Alpha virt. eigenvalues -- 4.01172 4.02221 4.02847 4.04118 4.06931 Alpha virt. eigenvalues -- 4.07591 4.08395 4.08913 4.10875 4.11481 Alpha virt. eigenvalues -- 4.13783 4.15449 4.15590 4.16503 4.17385 Alpha virt. eigenvalues -- 4.19779 4.21263 4.22443 4.23192 4.24267 Alpha virt. eigenvalues -- 4.25823 4.27590 4.29810 4.31188 4.33574 Alpha virt. eigenvalues -- 4.35304 4.35474 4.37583 4.38214 4.39471 Alpha virt. eigenvalues -- 4.43045 4.43863 4.44774 4.46024 4.46863 Alpha virt. eigenvalues -- 4.48142 4.49415 4.50108 4.52221 4.52930 Alpha virt. eigenvalues -- 4.54910 4.56022 4.58565 4.59308 4.61028 Alpha virt. eigenvalues -- 4.61902 4.62847 4.63196 4.64231 4.65885 Alpha virt. eigenvalues -- 4.68731 4.70660 4.72517 4.73739 4.74069 Alpha virt. eigenvalues -- 4.75772 4.77530 4.78850 4.81959 4.85512 Alpha virt. eigenvalues -- 4.87096 4.88340 4.88980 4.90259 4.93659 Alpha virt. eigenvalues -- 4.95500 4.96865 4.98215 4.99277 5.00599 Alpha virt. eigenvalues -- 5.00974 5.04754 5.06466 5.07949 5.08820 Alpha virt. eigenvalues -- 5.10189 5.11932 5.13740 5.15628 5.16588 Alpha virt. eigenvalues -- 5.18648 5.19267 5.20727 5.21911 5.23721 Alpha virt. eigenvalues -- 5.26144 5.26263 5.26956 5.28184 5.30117 Alpha virt. eigenvalues -- 5.31492 5.33089 5.37240 5.39022 5.42367 Alpha virt. eigenvalues -- 5.43228 5.46369 5.47725 5.51221 5.53707 Alpha virt. eigenvalues -- 5.57968 5.59160 5.61621 5.64511 5.69650 Alpha virt. eigenvalues -- 5.72703 5.74941 5.77835 5.83629 5.85120 Alpha virt. eigenvalues -- 5.86697 5.92353 5.94680 5.95961 5.99634 Alpha virt. eigenvalues -- 6.00332 6.01906 6.07070 6.08164 6.16953 Alpha virt. eigenvalues -- 6.18686 6.25594 6.30557 6.35742 6.37590 Alpha virt. eigenvalues -- 6.38715 6.41417 6.44784 6.48711 6.49698 Alpha virt. eigenvalues -- 6.49867 6.53345 6.54530 6.55476 6.57966 Alpha virt. eigenvalues -- 6.62356 6.64781 6.66632 6.67612 6.74803 Alpha virt. eigenvalues -- 6.76032 6.79527 6.80551 6.81326 6.89685 Alpha virt. eigenvalues -- 6.91446 6.93848 6.96746 6.98932 6.99647 Alpha virt. eigenvalues -- 7.01067 7.03145 7.03352 7.07535 7.09158 Alpha virt. eigenvalues -- 7.11407 7.12146 7.13676 7.18085 7.20800 Alpha virt. eigenvalues -- 7.27272 7.31323 7.36112 7.40501 7.45766 Alpha virt. eigenvalues -- 7.50463 7.60836 7.67142 7.73800 7.77265 Alpha virt. eigenvalues -- 7.81821 7.86900 8.19845 8.24101 8.33374 Alpha virt. eigenvalues -- 8.38814 15.00516 15.34580 15.57259 15.77258 Alpha virt. eigenvalues -- 16.31971 17.15017 17.74202 18.46623 19.51547 Beta occ. eigenvalues -- -19.32791 -19.32196 -19.30300 -19.29154 -10.35424 Beta occ. eigenvalues -- -10.34316 -10.30412 -10.29898 -10.28451 -1.24769 Beta occ. eigenvalues -- -1.22349 -1.03190 -1.00480 -0.88813 -0.85204 Beta occ. eigenvalues -- -0.78978 -0.71205 -0.68341 -0.62818 -0.61950 Beta occ. eigenvalues -- -0.58562 -0.57935 -0.55185 -0.53767 -0.52165 Beta occ. eigenvalues -- -0.50227 -0.49154 -0.48705 -0.47991 -0.46396 Beta occ. eigenvalues -- -0.44974 -0.43284 -0.40676 -0.38925 -0.36503 Beta occ. eigenvalues -- -0.34330 Beta virt. eigenvalues -- -0.00865 0.02478 0.03510 0.03681 0.04241 Beta virt. eigenvalues -- 0.05395 0.05648 0.06026 0.06227 0.06615 Beta virt. eigenvalues -- 0.07880 0.08105 0.09310 0.10230 0.10506 Beta virt. eigenvalues -- 0.10948 0.11506 0.11806 0.12021 0.12859 Beta virt. eigenvalues -- 0.12996 0.13521 0.13897 0.14163 0.14623 Beta virt. eigenvalues -- 0.15111 0.15771 0.15989 0.16172 0.16508 Beta virt. eigenvalues -- 0.18288 0.18848 0.19029 0.19375 0.20251 Beta virt. eigenvalues -- 0.20407 0.21427 0.21697 0.21919 0.22694 Beta virt. eigenvalues -- 0.22809 0.23441 0.23846 0.24644 0.25338 Beta virt. eigenvalues -- 0.25417 0.26648 0.26979 0.27159 0.27415 Beta virt. eigenvalues -- 0.28002 0.28849 0.29311 0.29579 0.30020 Beta virt. eigenvalues -- 0.31013 0.31424 0.31552 0.31938 0.32646 Beta virt. eigenvalues -- 0.32982 0.33590 0.33633 0.34027 0.35060 Beta virt. eigenvalues -- 0.35551 0.35821 0.36338 0.36942 0.37480 Beta virt. eigenvalues -- 0.38186 0.38748 0.39246 0.39849 0.40383 Beta virt. eigenvalues -- 0.40446 0.40864 0.41454 0.42011 0.42543 Beta virt. eigenvalues -- 0.42795 0.42994 0.43547 0.43893 0.44083 Beta virt. eigenvalues -- 0.44566 0.45175 0.45611 0.46072 0.46581 Beta virt. eigenvalues -- 0.47275 0.47504 0.48775 0.49006 0.49425 Beta virt. eigenvalues -- 0.49815 0.50422 0.50861 0.51321 0.51748 Beta virt. eigenvalues -- 0.52044 0.52638 0.52999 0.54309 0.54438 Beta virt. eigenvalues -- 0.55471 0.55498 0.55910 0.56428 0.57274 Beta virt. eigenvalues -- 0.57838 0.58834 0.59271 0.60141 0.60323 Beta virt. eigenvalues -- 0.61172 0.61768 0.62202 0.63442 0.64234 Beta virt. eigenvalues -- 0.65555 0.66021 0.66743 0.67316 0.68635 Beta virt. eigenvalues -- 0.69260 0.69671 0.71438 0.72146 0.72534 Beta virt. eigenvalues -- 0.73262 0.73495 0.73997 0.74354 0.75336 Beta virt. eigenvalues -- 0.76414 0.76821 0.77606 0.78121 0.78256 Beta virt. eigenvalues -- 0.79225 0.79637 0.80505 0.82349 0.82408 Beta virt. eigenvalues -- 0.82832 0.83697 0.84369 0.84640 0.85672 Beta virt. eigenvalues -- 0.86237 0.86628 0.86937 0.87352 0.88111 Beta virt. eigenvalues -- 0.88550 0.89134 0.90141 0.90949 0.91446 Beta virt. eigenvalues -- 0.91534 0.92824 0.93417 0.93831 0.95067 Beta virt. eigenvalues -- 0.95221 0.95830 0.96770 0.97311 0.97961 Beta virt. eigenvalues -- 0.98316 0.98529 0.99035 0.99176 1.00514 Beta virt. eigenvalues -- 1.01650 1.02751 1.03439 1.04076 1.04778 Beta virt. eigenvalues -- 1.04933 1.05768 1.07050 1.07160 1.07224 Beta virt. eigenvalues -- 1.07809 1.07994 1.09138 1.09788 1.10225 Beta virt. eigenvalues -- 1.10254 1.11639 1.11890 1.12788 1.13232 Beta virt. eigenvalues -- 1.13663 1.14711 1.15251 1.15813 1.17237 Beta virt. eigenvalues -- 1.17496 1.18641 1.19434 1.20382 1.20625 Beta virt. eigenvalues -- 1.21783 1.22357 1.22842 1.23876 1.24742 Beta virt. eigenvalues -- 1.24952 1.25944 1.26163 1.27576 1.27889 Beta virt. eigenvalues -- 1.28646 1.29794 1.31245 1.31612 1.32603 Beta virt. eigenvalues -- 1.33741 1.34362 1.34959 1.36340 1.36732 Beta virt. eigenvalues -- 1.37027 1.38009 1.38999 1.40488 1.40847 Beta virt. eigenvalues -- 1.41048 1.41868 1.42237 1.43543 1.44761 Beta virt. eigenvalues -- 1.45537 1.46208 1.46724 1.47487 1.48462 Beta virt. eigenvalues -- 1.49152 1.50309 1.50830 1.51776 1.52898 Beta virt. eigenvalues -- 1.53421 1.54383 1.54657 1.55778 1.56208 Beta virt. eigenvalues -- 1.56693 1.57808 1.58401 1.58979 1.59159 Beta virt. eigenvalues -- 1.59461 1.60016 1.61087 1.61783 1.62096 Beta virt. eigenvalues -- 1.63646 1.65210 1.65650 1.66401 1.67651 Beta virt. eigenvalues -- 1.68244 1.68958 1.69891 1.70567 1.71194 Beta virt. eigenvalues -- 1.72016 1.73195 1.73595 1.74757 1.74953 Beta virt. eigenvalues -- 1.75410 1.76178 1.77259 1.77986 1.78263 Beta virt. eigenvalues -- 1.79219 1.81146 1.82651 1.82954 1.83084 Beta virt. eigenvalues -- 1.84806 1.85667 1.86404 1.87934 1.88259 Beta virt. eigenvalues -- 1.89671 1.90818 1.91429 1.91985 1.93497 Beta virt. eigenvalues -- 1.93791 1.94429 1.95081 1.96278 1.98529 Beta virt. eigenvalues -- 1.99264 1.99638 2.01243 2.03355 2.03809 Beta virt. eigenvalues -- 2.05043 2.05557 2.06977 2.07963 2.08598 Beta virt. eigenvalues -- 2.10288 2.10593 2.11476 2.12813 2.13842 Beta virt. eigenvalues -- 2.14609 2.15801 2.17223 2.17778 2.18915 Beta virt. eigenvalues -- 2.19189 2.21212 2.22551 2.23985 2.24751 Beta virt. eigenvalues -- 2.25832 2.25941 2.26392 2.27740 2.29881 Beta virt. eigenvalues -- 2.31658 2.31962 2.33690 2.33827 2.35667 Beta virt. eigenvalues -- 2.37458 2.38100 2.38990 2.40482 2.42897 Beta virt. eigenvalues -- 2.44975 2.45151 2.46591 2.48635 2.49967 Beta virt. eigenvalues -- 2.52005 2.54022 2.54378 2.55396 2.58727 Beta virt. eigenvalues -- 2.59549 2.61502 2.61921 2.64517 2.67103 Beta virt. eigenvalues -- 2.68146 2.69615 2.70136 2.73850 2.76337 Beta virt. eigenvalues -- 2.76412 2.78226 2.81418 2.81851 2.82785 Beta virt. eigenvalues -- 2.84404 2.88019 2.88569 2.90219 2.91890 Beta virt. eigenvalues -- 2.93530 2.95525 2.97732 2.98136 2.99974 Beta virt. eigenvalues -- 3.02926 3.04899 3.04951 3.06202 3.08502 Beta virt. eigenvalues -- 3.10057 3.13255 3.15817 3.16433 3.17616 Beta virt. eigenvalues -- 3.17970 3.21688 3.22467 3.23030 3.23943 Beta virt. eigenvalues -- 3.25057 3.26035 3.27565 3.31013 3.32124 Beta virt. eigenvalues -- 3.32632 3.34831 3.37177 3.38268 3.38886 Beta virt. eigenvalues -- 3.42109 3.42880 3.43283 3.44119 3.45128 Beta virt. eigenvalues -- 3.46157 3.46849 3.47862 3.49195 3.51133 Beta virt. eigenvalues -- 3.52303 3.53065 3.55926 3.57587 3.57978 Beta virt. eigenvalues -- 3.59957 3.60484 3.62972 3.64933 3.65779 Beta virt. eigenvalues -- 3.67235 3.68885 3.69117 3.70378 3.71137 Beta virt. eigenvalues -- 3.72788 3.74294 3.74728 3.76640 3.77700 Beta virt. eigenvalues -- 3.79150 3.80625 3.81092 3.82741 3.84718 Beta virt. eigenvalues -- 3.86094 3.86707 3.87255 3.89945 3.91293 Beta virt. eigenvalues -- 3.92229 3.94546 3.96063 3.96596 3.98273 Beta virt. eigenvalues -- 4.00113 4.01860 4.02395 4.03428 4.04360 Beta virt. eigenvalues -- 4.07094 4.07854 4.08606 4.09255 4.11079 Beta virt. eigenvalues -- 4.11838 4.14064 4.15755 4.16030 4.16757 Beta virt. eigenvalues -- 4.17628 4.19963 4.21468 4.22941 4.23795 Beta virt. eigenvalues -- 4.24572 4.25963 4.27857 4.30065 4.31557 Beta virt. eigenvalues -- 4.34023 4.35603 4.35618 4.37963 4.38580 Beta virt. eigenvalues -- 4.39689 4.43324 4.44240 4.45188 4.46200 Beta virt. eigenvalues -- 4.47048 4.48533 4.49804 4.50244 4.52540 Beta virt. eigenvalues -- 4.53452 4.55080 4.56371 4.58871 4.59445 Beta virt. eigenvalues -- 4.61441 4.62052 4.63158 4.63588 4.64427 Beta virt. eigenvalues -- 4.66317 4.68945 4.70867 4.72778 4.73918 Beta virt. eigenvalues -- 4.74405 4.76032 4.77781 4.79038 4.82127 Beta virt. eigenvalues -- 4.85773 4.87285 4.88712 4.89233 4.90524 Beta virt. eigenvalues -- 4.93882 4.95796 4.97085 4.98462 4.99759 Beta virt. eigenvalues -- 5.00787 5.01138 5.05013 5.06902 5.08098 Beta virt. eigenvalues -- 5.09226 5.10590 5.12121 5.13999 5.15663 Beta virt. eigenvalues -- 5.16673 5.18897 5.19714 5.20996 5.22353 Beta virt. eigenvalues -- 5.23870 5.26380 5.26419 5.27137 5.28406 Beta virt. eigenvalues -- 5.30232 5.31583 5.33325 5.37485 5.39232 Beta virt. eigenvalues -- 5.42704 5.43436 5.46577 5.48011 5.51529 Beta virt. eigenvalues -- 5.53837 5.58169 5.59302 5.61706 5.64851 Beta virt. eigenvalues -- 5.69718 5.72860 5.75084 5.78275 5.83882 Beta virt. eigenvalues -- 5.85522 5.86767 5.92505 5.94997 5.96015 Beta virt. eigenvalues -- 5.99853 6.00611 6.02129 6.07358 6.08287 Beta virt. eigenvalues -- 6.16989 6.18797 6.25757 6.30570 6.35956 Beta virt. eigenvalues -- 6.37752 6.38775 6.41538 6.44914 6.48760 Beta virt. eigenvalues -- 6.49818 6.49977 6.53415 6.54653 6.55550 Beta virt. eigenvalues -- 6.57991 6.62409 6.64815 6.66829 6.67706 Beta virt. eigenvalues -- 6.74874 6.76070 6.79705 6.80677 6.81364 Beta virt. eigenvalues -- 6.89797 6.91512 6.93881 6.96816 6.98992 Beta virt. eigenvalues -- 6.99758 7.01149 7.03191 7.03393 7.07590 Beta virt. eigenvalues -- 7.09278 7.11471 7.12172 7.13805 7.18157 Beta virt. eigenvalues -- 7.20849 7.27420 7.31436 7.36351 7.40516 Beta virt. eigenvalues -- 7.45839 7.50706 7.61009 7.67175 7.73949 Beta virt. eigenvalues -- 7.77271 7.81962 7.87032 8.19919 8.24122 Beta virt. eigenvalues -- 8.33494 8.38825 15.00561 15.34627 15.57337 Beta virt. eigenvalues -- 15.77402 16.33435 17.15072 17.74217 18.46682 Beta virt. eigenvalues -- 19.51961 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.358161 0.322960 -0.007908 -0.031065 0.013359 0.023821 2 C 0.322960 6.300615 0.424777 0.480809 -0.338342 -0.151337 3 H -0.007908 0.424777 0.409116 0.000156 -0.025259 -0.010655 4 H -0.031065 0.480809 0.000156 0.421520 -0.078653 -0.042414 5 C 0.013359 -0.338342 -0.025259 -0.078653 5.916348 0.397889 6 H 0.023821 -0.151337 -0.010655 -0.042414 0.397889 0.682389 7 C 0.005374 0.096575 -0.049301 0.011574 -0.383165 -0.116976 8 H 0.017349 -0.054631 -0.029502 -0.005648 -0.104101 0.004993 9 C -0.024609 -0.024355 0.006048 0.013587 0.133915 -0.051328 10 H 0.000142 -0.018805 0.001608 -0.000897 -0.017415 -0.012200 11 C -0.000830 0.006580 0.003050 -0.001419 0.013147 0.010726 12 H -0.000488 0.001715 0.000514 0.000064 0.004804 0.001226 13 H 0.000103 0.001991 0.000516 0.000016 0.000109 -0.000789 14 H -0.000673 -0.001480 0.000117 -0.000074 0.003966 0.000778 15 O -0.007342 0.057161 0.016121 0.027898 -0.191544 -0.114829 16 O 0.001318 -0.010868 -0.004569 -0.002713 -0.059876 -0.025402 17 H 0.000663 0.010123 -0.000168 -0.000322 0.016767 0.012202 18 O 0.002092 0.000402 0.006848 -0.004053 -0.030902 0.005719 19 O -0.000379 0.006668 -0.000386 0.001534 0.044986 -0.018916 20 H 0.000085 -0.000476 0.000161 -0.000068 0.000402 -0.003351 7 8 9 10 11 12 1 H 0.005374 0.017349 -0.024609 0.000142 -0.000830 -0.000488 2 C 0.096575 -0.054631 -0.024355 -0.018805 0.006580 0.001715 3 H -0.049301 -0.029502 0.006048 0.001608 0.003050 0.000514 4 H 0.011574 -0.005648 0.013587 -0.000897 -0.001419 0.000064 5 C -0.383165 -0.104101 0.133915 -0.017415 0.013147 0.004804 6 H -0.116976 0.004993 -0.051328 -0.012200 0.010726 0.001226 7 C 6.146058 0.325812 -0.279808 -0.020201 -0.042254 -0.018117 8 H 0.325812 0.807784 -0.340615 0.043034 -0.039839 -0.025235 9 C -0.279808 -0.340615 7.218415 0.144695 -0.156150 0.015161 10 H -0.020201 0.043034 0.144695 0.629287 -0.153823 -0.017742 11 C -0.042254 -0.039839 -0.156150 -0.153823 6.107527 0.410892 12 H -0.018117 -0.025235 0.015161 -0.017742 0.410892 0.379274 13 H 0.002014 -0.002789 -0.038820 -0.016156 0.453882 -0.001428 14 H -0.019524 -0.000849 -0.019121 -0.001459 0.385771 0.001417 15 O 0.054620 0.056516 0.018692 0.003192 -0.007312 -0.000799 16 O 0.020975 -0.003913 -0.006683 -0.000212 0.002343 0.000164 17 H -0.032508 -0.006080 -0.002488 -0.001184 0.001587 0.000211 18 O -0.159454 -0.003584 0.002458 0.009574 -0.004078 -0.002787 19 O -0.170593 0.004749 -0.016265 0.025201 0.003534 -0.003467 20 H 0.007788 0.005685 0.009040 0.006092 -0.009373 -0.003580 13 14 15 16 17 18 1 H 0.000103 -0.000673 -0.007342 0.001318 0.000663 0.002092 2 C 0.001991 -0.001480 0.057161 -0.010868 0.010123 0.000402 3 H 0.000516 0.000117 0.016121 -0.004569 -0.000168 0.006848 4 H 0.000016 -0.000074 0.027898 -0.002713 -0.000322 -0.004053 5 C 0.000109 0.003966 -0.191544 -0.059876 0.016767 -0.030902 6 H -0.000789 0.000778 -0.114829 -0.025402 0.012202 0.005719 7 C 0.002014 -0.019524 0.054620 0.020975 -0.032508 -0.159454 8 H -0.002789 -0.000849 0.056516 -0.003913 -0.006080 -0.003584 9 C -0.038820 -0.019121 0.018692 -0.006683 -0.002488 0.002458 10 H -0.016156 -0.001459 0.003192 -0.000212 -0.001184 0.009574 11 C 0.453882 0.385771 -0.007312 0.002343 0.001587 -0.004078 12 H -0.001428 0.001417 -0.000799 0.000164 0.000211 -0.002787 13 H 0.367650 -0.000579 -0.000422 0.000134 0.000087 -0.000434 14 H -0.000579 0.354675 -0.000669 0.000220 0.000143 -0.001719 15 O -0.000422 -0.000669 8.784017 -0.201360 0.018058 0.008949 16 O 0.000134 0.000220 -0.201360 8.534094 0.170669 -0.000381 17 H 0.000087 0.000143 0.018058 0.170669 0.567797 0.006477 18 O -0.000434 -0.001719 0.008949 -0.000381 0.006477 8.836552 19 O 0.001193 0.006742 -0.003093 0.008597 0.011497 -0.236399 20 H -0.000590 0.003595 0.001883 -0.002248 -0.003306 0.029912 19 20 1 H -0.000379 0.000085 2 C 0.006668 -0.000476 3 H -0.000386 0.000161 4 H 0.001534 -0.000068 5 C 0.044986 0.000402 6 H -0.018916 -0.003351 7 C -0.170593 0.007788 8 H 0.004749 0.005685 9 C -0.016265 0.009040 10 H 0.025201 0.006092 11 C 0.003534 -0.009373 12 H -0.003467 -0.003580 13 H 0.001193 -0.000590 14 H 0.006742 0.003595 15 O -0.003093 0.001883 16 O 0.008597 -0.002248 17 H 0.011497 -0.003306 18 O -0.236399 0.029912 19 O 8.500936 0.149281 20 H 0.149281 0.661634 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H -0.000150 0.005795 -0.001532 -0.002407 -0.000343 -0.001874 2 C 0.005795 0.022121 0.001635 -0.008110 -0.014093 0.000389 3 H -0.001532 0.001635 -0.003564 0.000883 0.002388 -0.000700 4 H -0.002407 -0.008110 0.000883 0.010074 -0.000624 0.001159 5 C -0.000343 -0.014093 0.002388 -0.000624 0.033797 0.004220 6 H -0.001874 0.000389 -0.000700 0.001159 0.004220 -0.008649 7 C 0.006488 0.022920 0.001485 -0.006960 -0.034211 0.002642 8 H 0.000271 0.007016 -0.002030 -0.000767 -0.018599 -0.001595 9 C -0.004130 -0.025375 0.001339 0.009389 0.008037 0.004946 10 H 0.000009 -0.000510 -0.000373 -0.000039 -0.000528 -0.000122 11 C 0.000396 0.000893 -0.000529 -0.000627 -0.001835 -0.001461 12 H 0.000043 -0.000407 -0.000032 0.000026 0.000336 0.000012 13 H 0.000453 0.000707 -0.000038 -0.000040 -0.000635 -0.000098 14 H -0.000428 -0.000537 0.000003 0.000007 0.000591 0.000041 15 O -0.000519 -0.001334 -0.000489 0.001287 0.003674 0.000353 16 O 0.000228 0.000570 0.000092 -0.000383 -0.002726 -0.000185 17 H -0.000077 -0.000447 -0.000017 0.000066 0.002201 0.000311 18 O -0.000529 -0.002084 0.000236 -0.000044 0.014237 0.000163 19 O -0.000271 -0.000722 -0.000119 0.000156 0.000892 -0.000525 20 H -0.000022 0.000016 -0.000005 0.000027 -0.000538 0.000015 7 8 9 10 11 12 1 H 0.006488 0.000271 -0.004130 0.000009 0.000396 0.000043 2 C 0.022920 0.007016 -0.025375 -0.000510 0.000893 -0.000407 3 H 0.001485 -0.002030 0.001339 -0.000373 -0.000529 -0.000032 4 H -0.006960 -0.000767 0.009389 -0.000039 -0.000627 0.000026 5 C -0.034211 -0.018599 0.008037 -0.000528 -0.001835 0.000336 6 H 0.002642 -0.001595 0.004946 -0.000122 -0.001461 0.000012 7 C 0.023494 0.046116 -0.118772 0.028447 0.031371 0.007733 8 H 0.046116 0.040079 -0.040709 0.005605 0.001867 0.000540 9 C -0.118772 -0.040709 1.443052 -0.070751 -0.112129 -0.020383 10 H 0.028447 0.005605 -0.070751 -0.053920 0.007206 -0.000215 11 C 0.031371 0.001867 -0.112129 0.007206 -0.038911 0.006300 12 H 0.007733 0.000540 -0.020383 -0.000215 0.006300 -0.004679 13 H 0.008371 0.000048 -0.011746 0.000267 0.009590 0.004586 14 H -0.012880 -0.001172 -0.003923 -0.001145 0.019689 0.000357 15 O -0.007083 -0.002561 0.004542 -0.000491 -0.000184 -0.000020 16 O 0.003587 0.000513 -0.000824 -0.000024 0.000017 -0.000023 17 H -0.003603 -0.000578 0.000342 0.000149 0.000088 0.000039 18 O -0.032610 -0.013547 -0.004072 -0.007755 0.003958 0.000250 19 O -0.000369 0.000569 -0.001653 0.001798 -0.001954 -0.000049 20 H -0.000167 0.000023 0.001677 0.000282 0.000736 0.000070 13 14 15 16 17 18 1 H 0.000453 -0.000428 -0.000519 0.000228 -0.000077 -0.000529 2 C 0.000707 -0.000537 -0.001334 0.000570 -0.000447 -0.002084 3 H -0.000038 0.000003 -0.000489 0.000092 -0.000017 0.000236 4 H -0.000040 0.000007 0.001287 -0.000383 0.000066 -0.000044 5 C -0.000635 0.000591 0.003674 -0.002726 0.002201 0.014237 6 H -0.000098 0.000041 0.000353 -0.000185 0.000311 0.000163 7 C 0.008371 -0.012880 -0.007083 0.003587 -0.003603 -0.032610 8 H 0.000048 -0.001172 -0.002561 0.000513 -0.000578 -0.013547 9 C -0.011746 -0.003923 0.004542 -0.000824 0.000342 -0.004072 10 H 0.000267 -0.001145 -0.000491 -0.000024 0.000149 -0.007755 11 C 0.009590 0.019689 -0.000184 0.000017 0.000088 0.003958 12 H 0.004586 0.000357 -0.000020 -0.000023 0.000039 0.000250 13 H 0.017775 -0.009394 -0.000027 0.000011 0.000007 -0.000116 14 H -0.009394 0.053297 0.000063 -0.000017 -0.000027 0.001923 15 O -0.000027 0.000063 0.001040 -0.000257 0.000565 0.000491 16 O 0.000011 -0.000017 -0.000257 0.000655 -0.000141 -0.000179 17 H 0.000007 -0.000027 0.000565 -0.000141 0.000561 -0.001281 18 O -0.000116 0.001923 0.000491 -0.000179 -0.001281 0.092211 19 O -0.000175 -0.000293 0.000320 -0.000295 0.000980 0.000259 20 H -0.000043 0.000118 0.000017 -0.000002 -0.000037 0.000127 19 20 1 H -0.000271 -0.000022 2 C -0.000722 0.000016 3 H -0.000119 -0.000005 4 H 0.000156 0.000027 5 C 0.000892 -0.000538 6 H -0.000525 0.000015 7 C -0.000369 -0.000167 8 H 0.000569 0.000023 9 C -0.001653 0.001677 10 H 0.001798 0.000282 11 C -0.001954 0.000736 12 H -0.000049 0.000070 13 H -0.000175 -0.000043 14 H -0.000293 0.000118 15 O 0.000320 0.000017 16 O -0.000295 -0.000002 17 H 0.000980 -0.000037 18 O 0.000259 0.000127 19 O 0.003554 -0.000414 20 H -0.000414 0.000274 Mulliken charges and spin densities: 1 2 1 H 0.327868 0.001400 2 C -1.110084 0.008443 3 H 0.258715 -0.001364 4 H 0.210166 0.003073 5 C 0.683563 -0.003759 6 H 0.408451 -0.000957 7 C 0.621111 -0.034000 8 H 0.350866 0.021091 9 C -0.601767 1.058857 10 H 0.397268 -0.092110 11 C -0.983961 -0.075517 12 H 0.258201 -0.005518 13 H 0.234313 0.019504 14 H 0.288723 0.046271 15 O -0.519739 -0.000614 16 O -0.420289 0.000620 17 H 0.229774 -0.000900 18 O -0.465192 0.051638 19 O -0.315419 0.001689 20 H 0.147431 0.002153 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.313334 0.011551 5 C 1.092014 -0.004716 7 C 0.971977 -0.012909 9 C -0.204499 0.966747 11 C -0.202724 -0.015260 15 O -0.519739 -0.000614 16 O -0.190515 -0.000280 18 O -0.465192 0.051638 19 O -0.167988 0.003842 APT charges: 1 1 H 0.005636 2 C 0.008777 3 H 0.003510 4 H 0.001374 5 C 0.395571 6 H -0.017828 7 C 0.399776 8 H -0.025463 9 C -0.024852 10 H 0.009682 11 C 0.034745 12 H 0.000677 13 H -0.002709 14 H -0.015785 15 O -0.344095 16 O -0.295841 17 H 0.279533 18 O -0.377392 19 O -0.282744 20 H 0.247427 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 2 C 0.019297 5 C 0.377743 7 C 0.374313 9 C -0.015170 11 C 0.016928 15 O -0.344095 16 O -0.016308 18 O -0.377392 19 O -0.035317 Electronic spatial extent (au): = 1357.0144 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.4463 Y= 1.0314 Z= 0.4542 Tot= 4.5868 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.9060 YY= -51.6496 ZZ= -54.4055 XY= 3.7185 XZ= -0.3250 YZ= 0.5993 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.2523 YY= 3.0041 ZZ= 0.2482 XY= 3.7185 XZ= -0.3250 YZ= 0.5993 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -25.2810 YYY= -23.5068 ZZZ= -1.4066 XYY= -0.8931 XXY= -6.1430 XXZ= 4.8690 XZZ= 1.9869 YZZ= -2.4568 YYZ= 1.4445 XYZ= 5.6287 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1040.5582 YYYY= -551.2072 ZZZZ= -139.1628 XXXY= 21.7943 XXXZ= -2.8776 YYYX= 19.1994 YYYZ= -5.0809 ZZZX= -2.2349 ZZZY= -4.2670 XXYY= -239.7757 XXZZ= -191.0599 YYZZ= -117.1616 XXYZ= 1.0669 YYXZ= -14.1167 ZZXY= 0.2031 N-N= 5.089410000993D+02 E-N=-2.185186751123D+03 KE= 4.949961035349D+02 Exact polarizability: 90.817 -0.863 88.173 -0.224 -1.161 71.502 Approx polarizability: 86.004 -1.236 91.886 -1.115 -3.233 85.691 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00112 4.99932 1.78388 1.66759 2 C(13) 0.00491 5.52470 1.97135 1.84284 3 H(1) -0.00006 -0.24763 -0.08836 -0.08260 4 H(1) 0.00097 4.33244 1.54592 1.44515 5 C(13) -0.00065 -0.72865 -0.26000 -0.24305 6 H(1) 0.00001 0.02563 0.00915 0.00855 7 C(13) -0.01560 -17.53307 -6.25624 -5.84840 8 H(1) 0.01010 45.13494 16.10527 15.05540 9 C(13) 0.03611 40.59305 14.48461 13.54038 10 H(1) -0.01299 -58.07119 -20.72124 -19.37046 11 C(13) -0.02666 -29.97146 -10.69456 -9.99740 12 H(1) 0.00527 23.57028 8.41046 7.86220 13 H(1) 0.00979 43.77138 15.61872 14.60056 14 H(1) 0.02924 130.68854 46.63292 43.59300 15 O(17) 0.00046 -0.27924 -0.09964 -0.09314 16 O(17) 0.00007 -0.04450 -0.01588 -0.01484 17 H(1) 0.00002 0.07748 0.02765 0.02584 18 O(17) 0.05616 -34.04493 -12.14808 -11.35617 19 O(17) 0.00276 -1.67201 -0.59661 -0.55772 20 H(1) -0.00004 -0.16595 -0.05922 -0.05536 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.004936 0.001836 -0.006772 2 Atom 0.012835 -0.005713 -0.007122 3 Atom 0.003248 -0.001057 -0.002190 4 Atom 0.003073 -0.001196 -0.001878 5 Atom 0.012805 -0.005661 -0.007144 6 Atom 0.008015 -0.004622 -0.003393 7 Atom 0.008095 -0.007446 -0.000649 8 Atom 0.000096 -0.005940 0.005844 9 Atom -0.550233 0.874382 -0.324149 10 Atom -0.073075 0.007342 0.065733 11 Atom 0.004383 0.007146 -0.011530 12 Atom 0.001105 -0.006982 0.005877 13 Atom 0.016136 -0.008664 -0.007472 14 Atom 0.008448 -0.000507 -0.007941 15 Atom 0.000686 -0.002104 0.001418 16 Atom 0.001025 0.001147 -0.002172 17 Atom 0.003254 -0.000921 -0.002333 18 Atom -0.061558 0.132492 -0.070934 19 Atom -0.004968 0.008498 -0.003530 20 Atom -0.005239 0.011365 -0.006126 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.008860 0.002606 0.004192 2 Atom 0.005324 -0.004037 0.000032 3 Atom 0.004612 -0.002800 -0.001804 4 Atom 0.002612 0.001142 0.000574 5 Atom -0.001167 -0.000024 -0.001894 6 Atom -0.001210 0.005162 -0.000847 7 Atom -0.001964 -0.010082 0.008587 8 Atom -0.002805 -0.014572 0.001823 9 Atom 0.096736 -0.038891 -0.571712 10 Atom 0.007135 0.004385 0.021040 11 Atom 0.006448 0.008764 -0.003999 12 Atom 0.001819 0.012017 0.003833 13 Atom -0.005150 0.002309 -0.000558 14 Atom 0.011444 0.003336 0.000283 15 Atom -0.000059 0.004308 0.001897 16 Atom -0.000777 -0.000464 0.000411 17 Atom -0.002459 -0.000540 0.000451 18 Atom -0.131400 -0.067678 0.108824 19 Atom -0.012700 -0.003857 0.006577 20 Atom -0.000880 -0.000417 -0.002368 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0086 -4.591 -1.638 -1.532 0.1378 -0.4675 0.8732 1 H(1) Bbb -0.0049 -2.598 -0.927 -0.867 0.6653 -0.6094 -0.4313 Bcc 0.0135 7.189 2.565 2.398 0.7338 0.6404 0.2270 Baa -0.0086 -1.151 -0.411 -0.384 0.2831 -0.5348 0.7962 2 C(13) Bbb -0.0064 -0.854 -0.305 -0.285 -0.1024 0.8085 0.5795 Bcc 0.0149 2.005 0.715 0.669 0.9536 0.2455 -0.1741 Baa -0.0040 -2.132 -0.761 -0.711 -0.5303 0.8475 0.0242 3 H(1) Bbb -0.0034 -1.789 -0.638 -0.597 0.2917 0.1555 0.9438 Bcc 0.0073 3.920 1.399 1.308 0.7961 0.5076 -0.3297 Baa -0.0024 -1.300 -0.464 -0.434 -0.4109 0.9070 -0.0917 4 H(1) Bbb -0.0021 -1.136 -0.405 -0.379 -0.2151 0.0013 0.9766 Bcc 0.0046 2.436 0.869 0.812 0.8859 0.4210 0.1946 Baa -0.0085 -1.135 -0.405 -0.379 0.0322 0.5696 0.8213 5 C(13) Bbb -0.0044 -0.593 -0.212 -0.198 0.0547 0.8195 -0.5705 Bcc 0.0129 1.728 0.617 0.576 0.9980 -0.0633 0.0048 Baa -0.0055 -2.957 -1.055 -0.986 -0.2921 0.4111 0.8635 6 H(1) Bbb -0.0046 -2.455 -0.876 -0.819 0.2315 0.9065 -0.3532 Bcc 0.0101 5.412 1.931 1.805 0.9279 -0.0967 0.3599 Baa -0.0142 -1.906 -0.680 -0.636 -0.2214 0.7410 -0.6340 7 C(13) Bbb -0.0023 -0.310 -0.111 -0.103 0.6061 0.6138 0.5058 Bcc 0.0165 2.216 0.791 0.739 0.7640 -0.2723 -0.5850 Baa -0.0121 -6.434 -2.296 -2.146 0.7725 0.1720 0.6113 8 H(1) Bbb -0.0062 -3.300 -1.178 -1.101 -0.0512 0.9764 -0.2100 Bcc 0.0182 9.734 3.473 3.247 -0.6329 0.1309 0.7631 Baa -0.5568 -74.715 -26.660 -24.922 0.9973 -0.0442 0.0581 9 C(13) Bbb -0.5531 -74.223 -26.484 -24.758 -0.0374 0.3737 0.9268 Bcc 1.1099 148.938 53.145 49.680 0.0627 0.9265 -0.3711 Baa -0.0738 -39.350 -14.041 -13.126 0.9964 -0.0828 -0.0188 10 H(1) Bbb 0.0009 0.506 0.181 0.169 0.0728 0.9471 -0.3125 Bcc 0.0728 38.844 13.861 12.957 0.0437 0.3100 0.9497 Baa -0.0171 -2.292 -0.818 -0.765 -0.4306 0.2574 0.8651 11 C(13) Bbb 0.0044 0.590 0.211 0.197 -0.5795 0.6560 -0.4836 Bcc 0.0127 1.702 0.607 0.568 0.6920 0.7095 0.1333 Baa -0.0094 -5.002 -1.785 -1.668 0.6080 0.5111 -0.6076 12 H(1) Bbb -0.0071 -3.784 -1.350 -1.262 -0.4966 0.8419 0.2113 Bcc 0.0165 8.786 3.135 2.931 0.6195 0.1732 0.7657 Baa -0.0097 -5.173 -1.846 -1.726 0.1912 0.9804 0.0477 13 H(1) Bbb -0.0077 -4.105 -1.465 -1.369 -0.1025 -0.0284 0.9943 Bcc 0.0174 9.278 3.311 3.095 0.9762 -0.1950 0.0950 Baa -0.0099 -5.303 -1.892 -1.769 -0.4649 0.5430 0.6993 14 H(1) Bbb -0.0067 -3.558 -1.269 -1.187 0.3226 -0.6316 0.7049 Bcc 0.0166 8.861 3.162 2.956 0.8245 0.5533 0.1184 Baa -0.0042 0.304 0.108 0.101 -0.5473 -0.5703 0.6126 15 O(17) Bbb -0.0014 0.103 0.037 0.034 -0.5320 0.8021 0.2714 Bcc 0.0056 -0.407 -0.145 -0.136 0.6461 0.1774 0.7424 Baa -0.0023 0.164 0.058 0.055 0.1174 -0.0925 0.9888 16 O(17) Bbb 0.0003 -0.022 -0.008 -0.007 0.7279 0.6853 -0.0224 Bcc 0.0020 -0.142 -0.051 -0.047 -0.6755 0.7224 0.1478 Baa -0.0025 -1.323 -0.472 -0.441 -0.0847 -0.3980 0.9135 17 H(1) Bbb -0.0020 -1.057 -0.377 -0.353 0.4237 0.8153 0.3945 Bcc 0.0045 2.380 0.849 0.794 0.9018 -0.4205 -0.0996 Baa -0.1359 9.831 3.508 3.279 0.8104 0.1694 0.5609 18 O(17) Bbb -0.1138 8.236 2.939 2.747 -0.3996 -0.5403 0.7405 Bcc 0.2497 -18.067 -6.447 -6.026 -0.4285 0.8242 0.3702 Baa -0.0126 0.912 0.326 0.304 0.8551 0.5183 -0.0121 19 O(17) Bbb -0.0061 0.444 0.158 0.148 0.1776 -0.2710 0.9460 Bcc 0.0187 -1.357 -0.484 -0.453 -0.4870 0.8111 0.3238 Baa -0.0066 -3.546 -1.265 -1.183 0.3604 0.1389 0.9224 20 H(1) Bbb -0.0051 -2.707 -0.966 -0.903 0.9316 -0.0025 -0.3636 Bcc 0.0117 6.253 2.231 2.086 -0.0482 0.9903 -0.1303 --------------------------------------------------------------------------------- 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 --- -2.2092 -0.0005 0.0006 0.0009 7.8327 9.7141 Low frequencies --- 48.3951 69.3917 84.4639 Diagonal vibrational polarizability: 26.0303467 52.9410066 21.8857936 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 -- 48.3395 69.3827 84.4587 Red. masses -- 2.1029 2.3727 1.5355 Frc consts -- 0.0029 0.0067 0.0065 IR Inten -- 0.3467 0.3552 0.1615 Atom AN X Y Z X Y Z X Y Z 1 1 -0.06 -0.06 0.08 0.04 -0.07 0.25 -0.06 -0.01 -0.06 2 6 -0.06 -0.02 0.03 0.00 -0.03 0.15 -0.05 0.00 -0.04 3 1 -0.12 0.00 0.04 -0.07 0.06 0.18 -0.05 -0.03 -0.05 4 1 -0.06 0.00 0.00 0.03 -0.07 0.11 -0.06 0.03 -0.04 5 6 -0.01 -0.03 0.00 0.01 -0.03 0.03 -0.02 0.00 -0.01 6 1 0.02 -0.04 -0.01 0.04 -0.11 0.00 -0.01 0.02 0.00 7 6 -0.01 -0.05 0.02 0.02 -0.01 0.01 -0.01 -0.03 0.01 8 1 -0.02 -0.08 0.02 0.07 -0.06 0.00 -0.04 -0.02 0.01 9 6 -0.02 -0.05 0.01 -0.01 0.04 -0.08 0.00 -0.05 0.04 10 1 -0.04 -0.22 0.07 -0.06 0.16 -0.11 0.02 -0.15 0.07 11 6 0.00 0.18 -0.12 0.01 -0.05 -0.10 -0.02 0.14 0.01 12 1 0.03 0.65 -0.12 0.11 -0.51 -0.09 0.06 -0.28 0.02 13 1 -0.02 0.03 0.19 0.08 0.17 -0.48 0.19 0.49 -0.33 14 1 0.03 0.03 -0.56 -0.14 0.13 0.28 -0.37 0.40 0.36 15 8 -0.02 0.02 -0.03 0.00 0.04 -0.04 -0.01 0.00 0.01 16 8 0.03 0.02 -0.07 0.02 0.00 -0.17 0.02 0.02 0.04 17 1 0.03 0.01 -0.05 -0.03 0.04 -0.14 0.05 0.00 0.04 18 8 0.01 -0.06 0.06 -0.01 -0.02 0.08 0.02 -0.03 -0.02 19 8 0.07 -0.02 0.09 -0.04 0.05 0.11 0.05 -0.06 -0.04 20 1 0.06 -0.01 0.15 -0.05 0.09 0.13 0.05 -0.06 -0.02 4 5 6 A A A Frequencies -- 131.3505 158.1927 194.6886 Red. masses -- 6.1238 4.5730 1.1132 Frc consts -- 0.0622 0.0674 0.0249 IR Inten -- 1.6399 7.4348 0.2449 Atom AN X Y Z X Y Z X Y Z 1 1 -0.05 -0.02 0.00 0.12 -0.12 0.29 -0.29 0.02 -0.48 2 6 -0.07 0.03 -0.07 0.04 -0.09 0.14 0.01 -0.02 0.01 3 1 -0.21 -0.01 -0.08 -0.03 0.09 0.21 0.58 -0.08 -0.02 4 1 -0.04 0.12 -0.18 0.11 -0.22 0.12 -0.24 0.00 0.50 5 6 0.06 0.02 -0.01 -0.03 -0.08 -0.08 -0.01 -0.01 0.00 6 1 0.12 0.05 0.00 0.00 -0.21 -0.14 -0.05 -0.04 -0.01 7 6 0.07 -0.07 0.03 -0.06 0.00 -0.08 -0.01 -0.01 -0.03 8 1 0.05 -0.09 0.02 -0.06 -0.01 -0.08 -0.01 -0.02 -0.03 9 6 0.09 -0.06 0.05 -0.03 0.06 -0.06 0.00 -0.01 -0.01 10 1 0.11 -0.16 0.08 0.02 0.12 -0.08 0.02 -0.04 0.00 11 6 0.07 0.02 0.06 -0.08 0.02 0.05 -0.02 0.01 0.03 12 1 0.05 0.13 0.06 -0.17 0.03 0.05 -0.06 0.02 0.02 13 1 0.10 0.01 0.14 -0.07 -0.01 0.12 0.00 0.02 0.06 14 1 0.05 0.01 -0.02 -0.02 0.00 0.07 -0.03 0.01 0.04 15 8 0.07 0.09 -0.03 -0.09 -0.09 -0.18 0.01 0.02 0.02 16 8 0.16 0.12 -0.03 0.27 0.13 0.19 0.03 0.01 -0.03 17 1 0.12 0.09 0.07 0.43 -0.18 0.33 0.04 0.01 -0.04 18 8 0.09 -0.08 0.05 -0.08 0.00 -0.04 0.00 -0.02 0.00 19 8 -0.48 -0.09 -0.01 0.00 0.06 -0.01 -0.01 0.03 0.02 20 1 -0.46 -0.07 -0.42 -0.02 0.10 0.10 -0.02 0.05 0.03 7 8 9 A A A Frequencies -- 205.9243 237.5729 258.6137 Red. masses -- 3.1371 2.4351 1.3462 Frc consts -- 0.0784 0.0810 0.0530 IR Inten -- 1.7126 31.9190 59.6501 Atom AN X Y Z X Y Z X Y Z 1 1 0.09 0.13 -0.19 -0.03 0.05 -0.17 0.01 -0.03 0.08 2 6 0.16 0.04 -0.02 0.00 -0.01 -0.08 0.00 0.01 0.02 3 1 0.37 -0.01 -0.04 0.03 -0.14 -0.13 -0.05 0.06 0.04 4 1 0.11 -0.01 0.12 -0.02 0.06 -0.09 0.01 0.00 0.00 5 6 0.03 0.05 0.03 0.02 -0.02 0.06 0.01 0.01 -0.03 6 1 0.14 0.06 0.02 0.06 0.04 0.08 -0.01 -0.01 -0.03 7 6 -0.03 0.07 0.14 -0.01 0.00 0.10 0.02 0.01 -0.04 8 1 -0.10 0.13 0.16 0.01 0.02 0.11 -0.03 0.04 -0.02 9 6 -0.09 -0.09 0.14 -0.02 0.09 0.04 0.01 -0.11 0.04 10 1 -0.23 -0.25 0.20 -0.08 0.32 -0.03 0.01 -0.30 0.10 11 6 0.02 -0.06 -0.14 0.04 -0.02 -0.05 0.01 -0.02 0.00 12 1 0.27 -0.09 -0.12 0.14 -0.05 -0.05 0.03 0.00 0.01 13 1 -0.03 -0.03 -0.32 -0.05 -0.07 -0.14 0.05 0.02 0.00 14 1 -0.08 -0.03 -0.20 0.08 -0.05 -0.09 -0.09 0.01 -0.03 15 8 -0.12 -0.06 -0.14 0.02 0.02 0.04 0.01 -0.01 -0.01 16 8 0.00 0.03 0.01 0.10 0.03 -0.02 -0.04 -0.01 0.02 17 1 -0.05 -0.06 0.21 0.19 -0.01 -0.12 -0.02 -0.01 -0.02 18 8 0.06 0.08 0.05 -0.16 0.02 0.01 0.04 0.00 -0.02 19 8 -0.03 -0.03 -0.01 0.03 -0.15 -0.07 -0.01 0.07 -0.01 20 1 0.03 -0.18 -0.19 -0.26 0.58 0.40 -0.30 0.79 0.35 10 11 12 A A A Frequencies -- 286.5654 305.3120 349.9347 Red. masses -- 3.3735 3.2025 3.4451 Frc consts -- 0.1632 0.1759 0.2486 IR Inten -- 34.5987 2.5862 9.5887 Atom AN X Y Z X Y Z X Y Z 1 1 0.11 0.12 0.05 -0.39 -0.20 -0.07 0.30 0.14 0.14 2 6 0.10 0.07 0.08 -0.18 0.01 0.07 0.19 0.05 0.03 3 1 0.22 0.17 0.11 -0.04 0.12 0.11 0.22 0.20 0.09 4 1 0.10 -0.07 0.18 -0.35 0.17 0.31 0.28 -0.22 0.04 5 6 -0.01 0.07 -0.03 0.04 0.00 -0.07 0.00 0.05 -0.11 6 1 0.01 0.03 -0.05 0.12 -0.04 -0.09 -0.06 0.03 -0.11 7 6 0.02 -0.03 -0.02 0.06 0.00 0.00 -0.03 -0.03 -0.08 8 1 0.05 -0.17 -0.06 0.01 -0.01 0.00 -0.13 -0.11 -0.10 9 6 0.01 0.07 -0.12 0.15 0.08 0.05 0.03 -0.08 0.02 10 1 0.08 0.47 -0.26 0.14 -0.01 0.08 0.03 -0.47 0.16 11 6 -0.06 0.04 0.04 0.22 -0.01 -0.01 0.04 -0.03 -0.02 12 1 -0.21 0.07 0.03 0.34 -0.08 -0.01 0.09 -0.04 -0.02 13 1 -0.03 0.01 0.17 0.13 -0.05 -0.13 0.05 0.00 -0.06 14 1 0.01 0.02 0.06 0.27 -0.03 0.00 0.00 -0.01 -0.02 15 8 -0.07 0.03 -0.08 -0.03 -0.03 -0.14 0.10 0.12 0.03 16 8 -0.13 0.05 0.04 -0.12 0.01 0.09 -0.08 0.09 0.05 17 1 -0.21 0.06 0.14 -0.15 -0.01 0.18 0.01 0.13 -0.14 18 8 0.15 -0.08 0.07 -0.08 0.00 -0.01 -0.23 -0.09 -0.01 19 8 0.01 -0.23 -0.02 0.01 -0.02 0.00 -0.01 -0.06 0.04 20 1 -0.20 0.34 0.13 0.04 -0.09 0.02 0.08 -0.29 0.09 13 14 15 A A A Frequencies -- 434.2089 467.5898 473.7960 Red. masses -- 3.4504 1.1434 1.6572 Frc consts -- 0.3833 0.1473 0.2192 IR Inten -- 8.2776 134.5112 6.5029 Atom AN X Y Z X Y Z X Y Z 1 1 0.22 0.22 -0.07 -0.03 -0.04 0.01 -0.02 -0.05 0.01 2 6 0.06 -0.11 -0.04 -0.01 0.01 0.01 0.00 -0.01 0.01 3 1 0.13 -0.27 -0.10 -0.01 0.06 0.02 0.01 0.03 0.02 4 1 0.19 -0.31 -0.16 -0.03 0.02 0.04 -0.03 0.02 0.05 5 6 -0.17 -0.07 0.09 0.00 0.01 -0.03 0.06 -0.01 -0.02 6 1 -0.21 -0.08 0.09 0.02 0.00 -0.04 0.13 -0.01 -0.03 7 6 -0.01 -0.07 -0.03 -0.01 0.00 0.01 0.00 -0.05 0.04 8 1 0.01 0.00 -0.01 -0.04 -0.01 0.01 -0.06 0.03 0.06 9 6 0.12 -0.03 0.05 -0.02 0.01 0.01 -0.03 -0.14 0.08 10 1 0.22 0.35 -0.09 -0.03 0.04 0.00 0.01 0.86 -0.27 11 6 0.18 0.01 0.02 -0.01 0.00 0.00 -0.03 0.00 -0.01 12 1 0.28 0.01 0.02 0.01 0.00 0.00 0.07 0.10 -0.01 13 1 0.15 0.01 -0.05 -0.02 -0.01 -0.02 0.05 0.08 -0.02 14 1 0.14 0.00 -0.04 0.00 0.00 -0.01 -0.20 0.03 -0.17 15 8 -0.21 0.05 0.06 0.01 -0.02 -0.02 0.08 0.03 -0.03 16 8 -0.04 0.12 -0.02 -0.04 -0.01 0.05 -0.03 0.01 0.03 17 1 0.18 0.01 -0.23 0.58 -0.10 -0.79 -0.08 0.05 0.04 18 8 0.05 -0.06 -0.06 0.04 0.02 0.03 -0.03 -0.02 -0.04 19 8 0.00 0.09 0.00 -0.01 -0.01 0.01 -0.01 0.06 0.00 20 1 0.01 0.04 -0.02 0.00 -0.03 -0.06 0.04 -0.05 -0.02 16 17 18 A A A Frequencies -- 524.0237 554.1093 684.1746 Red. masses -- 2.9868 4.0206 5.0677 Frc consts -- 0.4832 0.7273 1.3976 IR Inten -- 23.6793 17.7670 4.9209 Atom AN X Y Z X Y Z X Y Z 1 1 -0.02 -0.06 -0.13 -0.02 0.26 0.03 0.03 0.14 0.03 2 6 0.02 -0.10 -0.02 0.00 0.28 0.04 0.03 0.14 0.02 3 1 -0.02 -0.35 -0.11 0.00 0.27 0.04 0.06 0.19 0.03 4 1 0.01 0.09 -0.12 -0.02 0.32 0.06 0.02 0.11 0.06 5 6 0.14 -0.06 0.17 0.00 0.14 0.13 0.05 0.03 0.05 6 1 0.36 -0.09 0.14 0.01 0.28 0.18 0.23 0.17 0.09 7 6 0.14 -0.05 0.09 0.09 -0.03 -0.01 -0.07 -0.22 0.13 8 1 0.40 0.05 0.12 0.27 -0.03 -0.01 -0.11 -0.04 0.19 9 6 0.01 -0.02 -0.13 0.09 -0.16 -0.10 -0.09 0.24 0.09 10 1 -0.08 -0.36 -0.01 0.13 0.08 -0.19 -0.16 -0.19 0.25 11 6 -0.09 0.00 0.00 0.03 -0.01 0.01 -0.04 0.04 0.00 12 1 -0.34 0.01 -0.01 -0.14 0.07 0.01 0.13 -0.14 0.01 13 1 0.03 0.03 0.18 0.21 0.10 0.18 -0.36 -0.17 -0.22 14 1 -0.07 0.03 0.12 -0.10 0.05 0.02 0.27 -0.08 0.06 15 8 -0.02 0.05 -0.09 -0.15 -0.11 0.01 0.02 -0.01 -0.02 16 8 -0.11 0.11 0.05 0.09 -0.09 -0.04 0.00 -0.03 0.00 17 1 0.04 0.07 -0.13 0.23 -0.20 -0.12 -0.01 -0.01 0.01 18 8 -0.06 0.00 -0.03 -0.13 -0.05 -0.04 0.07 -0.29 -0.19 19 8 0.00 0.04 -0.01 -0.01 0.01 0.01 0.00 0.14 -0.04 20 1 0.03 -0.02 0.02 0.04 -0.12 0.07 0.01 0.09 0.07 19 20 21 A A A Frequencies -- 846.2122 896.4751 941.1969 Red. masses -- 2.8013 2.1023 1.8971 Frc consts -- 1.1819 0.9954 0.9901 IR Inten -- 15.7753 9.5561 30.6892 Atom AN X Y Z X Y Z X Y Z 1 1 -0.09 0.07 -0.16 0.12 0.70 -0.15 -0.01 0.00 -0.02 2 6 0.03 0.02 0.05 -0.07 0.08 0.08 0.02 0.03 0.01 3 1 -0.15 -0.42 -0.10 0.11 -0.40 -0.10 -0.02 -0.01 0.00 4 1 -0.01 0.46 -0.19 0.13 -0.06 -0.22 0.00 0.11 -0.01 5 6 0.07 -0.01 0.10 -0.11 -0.02 0.08 0.03 -0.02 0.01 6 1 -0.06 -0.33 -0.01 0.00 -0.34 -0.06 -0.02 -0.04 0.01 7 6 -0.02 0.23 -0.17 -0.05 -0.06 -0.01 0.07 -0.12 -0.10 8 1 0.01 0.21 -0.17 -0.03 -0.07 -0.01 0.22 -0.27 -0.14 9 6 -0.03 0.01 0.07 0.00 -0.01 -0.02 0.03 0.04 0.05 10 1 0.13 0.11 0.03 0.04 -0.05 -0.01 0.38 -0.06 0.06 11 6 -0.04 0.00 0.02 0.03 0.00 0.00 -0.12 -0.02 0.05 12 1 0.23 0.01 0.03 0.00 0.00 0.00 0.44 0.06 0.07 13 1 -0.15 -0.02 -0.18 0.04 0.00 0.03 -0.30 -0.01 -0.39 14 1 -0.05 -0.04 -0.13 0.03 0.01 0.02 -0.23 -0.09 -0.34 15 8 0.00 -0.01 -0.02 0.11 0.05 -0.12 -0.03 -0.02 0.02 16 8 -0.01 0.01 0.01 0.01 -0.09 0.04 -0.01 0.03 -0.01 17 1 0.04 0.01 -0.07 -0.04 0.01 0.00 0.00 -0.02 0.03 18 8 0.02 -0.12 -0.09 0.00 0.04 0.04 -0.02 0.05 0.10 19 8 -0.01 -0.07 0.10 0.01 0.01 -0.03 0.01 0.03 -0.07 20 1 -0.02 -0.06 0.08 0.00 0.02 -0.03 0.02 -0.01 -0.06 22 23 24 A A A Frequencies -- 958.9315 995.8566 1008.0201 Red. masses -- 2.1223 1.6153 4.4181 Frc consts -- 1.1498 0.9438 2.6450 IR Inten -- 8.5946 2.7220 9.5821 Atom AN X Y Z X Y Z X Y Z 1 1 0.14 0.22 0.11 0.00 0.02 0.00 -0.06 0.01 -0.08 2 6 -0.10 -0.03 -0.04 0.00 0.01 0.00 0.06 0.09 0.03 3 1 0.21 0.20 0.04 0.00 0.01 0.00 -0.10 -0.03 -0.02 4 1 0.05 -0.60 0.08 0.00 0.01 0.00 -0.01 0.43 -0.06 5 6 -0.07 0.02 -0.01 0.01 -0.01 0.00 0.03 -0.09 -0.02 6 1 0.03 0.21 0.05 0.00 -0.01 0.00 0.02 -0.23 -0.07 7 6 0.14 0.04 0.02 0.02 -0.06 -0.03 -0.11 -0.23 0.01 8 1 0.35 0.20 0.07 0.04 0.01 -0.01 -0.29 0.01 0.06 9 6 0.03 0.05 0.04 0.01 -0.10 0.03 -0.01 0.07 -0.07 10 1 0.09 -0.02 0.06 0.12 0.05 -0.03 0.04 -0.12 -0.01 11 6 -0.08 -0.04 0.01 -0.03 0.14 -0.03 0.05 -0.08 0.04 12 1 0.14 0.08 0.02 -0.10 -0.33 -0.03 0.12 0.20 0.03 13 1 -0.07 0.04 -0.14 -0.51 -0.29 -0.13 0.32 0.18 0.06 14 1 -0.23 -0.02 -0.19 0.62 -0.08 0.25 -0.35 0.04 -0.16 15 8 0.01 0.03 -0.04 0.00 -0.01 0.00 0.01 -0.06 0.05 16 8 0.01 -0.05 0.02 0.00 0.01 0.00 -0.03 0.07 -0.03 17 1 0.00 -0.01 -0.02 0.00 -0.01 0.01 0.00 0.00 0.05 18 8 0.00 0.02 -0.12 0.00 0.08 -0.04 0.04 0.22 -0.19 19 8 -0.01 -0.06 0.12 0.00 -0.03 0.06 -0.01 -0.10 0.20 20 1 -0.03 0.00 0.01 -0.03 0.03 -0.02 -0.08 0.11 -0.12 25 26 27 A A A Frequencies -- 1033.4005 1076.9751 1126.2296 Red. masses -- 4.6433 3.2426 2.6133 Frc consts -- 2.9216 2.2159 1.9529 IR Inten -- 1.2961 11.0846 3.8113 Atom AN X Y Z X Y Z X Y Z 1 1 -0.13 -0.57 0.00 -0.04 0.11 -0.10 -0.09 -0.10 -0.12 2 6 0.11 -0.11 -0.01 0.02 0.08 0.03 0.02 -0.13 0.10 3 1 -0.18 -0.07 0.01 -0.04 -0.07 -0.04 -0.12 -0.53 -0.05 4 1 -0.07 0.25 0.07 0.03 0.24 -0.11 0.03 0.09 -0.10 5 6 0.02 0.11 0.05 0.04 -0.14 -0.15 -0.06 0.26 0.00 6 1 0.16 0.26 0.09 -0.13 -0.45 -0.25 -0.26 0.37 0.06 7 6 -0.11 -0.06 -0.03 0.16 -0.01 0.02 0.04 -0.07 0.00 8 1 -0.02 -0.07 -0.04 -0.14 0.00 0.03 -0.36 -0.14 -0.03 9 6 -0.02 -0.01 -0.07 0.11 0.06 0.14 0.11 0.05 0.08 10 1 0.20 -0.07 -0.07 -0.13 0.10 0.16 0.11 0.04 0.09 11 6 0.03 0.01 0.06 -0.09 -0.04 -0.13 -0.06 -0.04 -0.08 12 1 0.30 0.02 0.07 -0.53 0.00 -0.14 -0.32 0.01 -0.10 13 1 -0.04 0.02 -0.12 0.04 -0.02 0.14 0.02 -0.01 0.05 14 1 0.01 -0.04 -0.11 -0.14 0.06 0.12 -0.12 0.03 0.04 15 8 -0.11 0.30 -0.08 -0.13 0.13 0.05 0.04 -0.06 -0.02 16 8 0.08 -0.26 0.10 0.03 -0.09 0.03 0.00 0.02 -0.02 17 1 -0.04 0.01 -0.07 -0.02 -0.01 0.00 0.03 -0.04 0.02 18 8 0.00 0.05 -0.03 -0.01 0.00 0.00 -0.01 0.01 -0.03 19 8 0.00 -0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.01 20 1 -0.02 0.02 -0.01 0.01 -0.01 -0.03 0.00 0.01 -0.01 28 29 30 A A A Frequencies -- 1161.9994 1176.2406 1185.7471 Red. masses -- 1.8508 2.5815 2.2927 Frc consts -- 1.4724 2.1043 1.8992 IR Inten -- 1.8218 20.4519 15.1333 Atom AN X Y Z X Y Z X Y Z 1 1 0.03 0.08 0.02 0.01 -0.32 0.14 0.14 0.29 0.11 2 6 -0.02 0.01 -0.01 0.07 0.03 -0.11 -0.11 -0.02 0.00 3 1 0.05 0.05 0.01 -0.10 0.50 0.07 0.26 0.01 0.00 4 1 0.00 -0.07 0.01 -0.14 0.12 0.24 0.05 -0.40 -0.03 5 6 0.03 -0.03 -0.01 -0.12 -0.08 0.20 0.21 0.01 0.07 6 1 0.19 -0.02 -0.01 -0.14 -0.01 0.23 0.44 0.26 0.15 7 6 -0.12 0.07 0.11 -0.07 -0.02 -0.09 -0.08 -0.03 -0.17 8 1 -0.44 0.24 0.17 0.13 0.07 -0.06 -0.31 -0.13 -0.20 9 6 0.16 -0.02 -0.08 0.07 0.04 0.11 -0.02 0.03 0.07 10 1 0.72 -0.11 -0.09 0.24 0.06 0.10 -0.01 0.05 0.06 11 6 -0.09 -0.01 -0.03 -0.02 -0.04 -0.10 0.03 -0.02 -0.05 12 1 -0.03 -0.03 -0.03 -0.37 0.02 -0.11 -0.21 0.02 -0.06 13 1 -0.12 0.00 -0.13 0.09 -0.02 0.14 0.11 -0.01 0.12 14 1 -0.03 -0.05 -0.10 -0.10 0.07 0.12 -0.05 0.06 0.10 15 8 0.00 0.00 0.02 0.08 0.00 -0.09 -0.06 0.01 0.03 16 8 0.00 0.00 0.00 -0.01 0.01 0.01 0.00 -0.01 0.00 17 1 -0.01 0.03 -0.02 -0.02 0.03 0.00 0.01 0.00 -0.03 18 8 0.01 -0.02 0.00 0.01 0.01 0.02 0.01 0.03 0.02 19 8 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 20 1 0.01 -0.02 0.05 0.00 0.01 -0.03 -0.01 0.03 -0.07 31 32 33 A A A Frequencies -- 1268.9316 1325.5004 1351.8789 Red. masses -- 1.3255 1.2493 1.3298 Frc consts -- 1.2575 1.2932 1.4319 IR Inten -- 2.9423 4.3127 1.1388 Atom AN X Y Z X Y Z X Y Z 1 1 -0.04 0.06 -0.10 -0.04 0.08 -0.10 0.01 0.16 -0.06 2 6 0.01 -0.01 0.05 0.02 0.00 0.05 0.00 0.00 0.04 3 1 -0.04 -0.12 0.00 -0.03 -0.06 0.02 0.02 -0.01 0.03 4 1 0.03 0.10 -0.08 0.03 0.15 -0.09 0.01 0.14 -0.08 5 6 -0.03 0.00 -0.09 -0.03 -0.07 -0.04 0.04 -0.13 -0.02 6 1 0.35 0.15 -0.07 0.11 0.48 0.15 -0.47 0.62 0.30 7 6 -0.10 0.01 0.02 0.02 -0.05 -0.07 -0.01 0.05 0.04 8 1 0.74 -0.08 -0.01 -0.03 0.77 0.19 -0.04 -0.43 -0.11 9 6 -0.04 0.01 0.05 0.01 0.01 -0.01 0.00 -0.01 -0.01 10 1 0.39 0.00 0.03 -0.14 0.01 0.00 0.05 -0.01 -0.01 11 6 0.02 -0.02 -0.05 0.01 0.00 0.01 -0.01 0.00 0.00 12 1 -0.10 0.03 -0.05 -0.02 -0.02 0.01 0.04 0.01 0.00 13 1 0.09 -0.02 0.13 -0.03 -0.01 -0.04 0.02 0.02 0.01 14 1 -0.01 0.05 0.13 -0.02 -0.01 -0.05 0.03 -0.01 0.02 15 8 0.00 -0.01 0.03 0.00 0.00 -0.01 0.01 0.01 -0.04 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 17 1 0.01 0.00 0.00 0.00 -0.01 0.01 -0.04 0.10 -0.05 18 8 0.01 0.00 -0.01 -0.01 -0.01 0.05 0.00 0.01 -0.02 19 8 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.01 20 1 0.00 0.00 0.02 0.00 0.01 -0.06 0.00 0.01 0.00 34 35 36 A A A Frequencies -- 1383.2246 1396.8823 1411.5056 Red. masses -- 1.3110 1.1276 1.2330 Frc consts -- 1.4779 1.2963 1.4474 IR Inten -- 9.7757 54.9470 3.9779 Atom AN X Y Z X Y Z X Y Z 1 1 -0.04 0.00 -0.08 0.00 0.03 -0.02 -0.06 -0.09 -0.01 2 6 0.03 0.01 0.01 0.00 -0.01 0.00 0.01 0.03 0.00 3 1 -0.13 0.00 0.01 -0.02 0.03 0.02 -0.06 -0.07 -0.03 4 1 -0.01 0.05 0.04 -0.01 0.04 0.00 0.03 -0.07 0.03 5 6 -0.11 -0.05 0.00 -0.02 -0.01 0.00 -0.04 -0.02 0.01 6 1 0.69 0.18 0.02 0.11 0.05 0.01 0.19 0.05 0.01 7 6 0.01 0.06 0.00 0.01 -0.01 -0.02 0.06 0.01 -0.01 8 1 -0.16 -0.38 -0.15 -0.06 -0.02 -0.02 -0.19 -0.01 -0.02 9 6 0.08 -0.01 0.00 0.00 0.00 0.01 -0.03 0.00 0.00 10 1 -0.36 0.02 0.01 -0.05 0.01 0.01 0.12 0.01 0.00 11 6 -0.01 0.01 0.03 -0.02 -0.01 0.00 -0.10 -0.03 -0.04 12 1 -0.10 -0.07 0.02 0.03 0.03 0.00 0.44 0.23 -0.01 13 1 -0.12 -0.02 -0.13 0.07 0.08 -0.01 0.35 0.29 0.17 14 1 -0.07 -0.02 -0.16 0.09 -0.04 0.02 0.46 -0.12 0.34 15 8 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.03 -0.07 0.04 0.03 -0.06 0.02 0.03 -0.07 0.04 18 8 0.00 0.00 -0.02 0.04 0.04 -0.02 -0.01 -0.01 0.01 19 8 0.01 0.00 0.01 -0.05 0.00 -0.03 0.01 0.00 0.01 20 1 -0.01 0.06 -0.13 0.06 -0.42 0.87 -0.01 0.08 -0.16 37 38 39 A A A Frequencies -- 1419.2976 1433.1976 1441.3742 Red. masses -- 1.2763 1.5917 1.2069 Frc consts -- 1.5148 1.9263 1.4773 IR Inten -- 12.6586 5.1450 48.4035 Atom AN X Y Z X Y Z X Y Z 1 1 -0.27 -0.51 0.11 0.01 -0.04 0.06 -0.01 0.04 -0.08 2 6 0.01 0.15 0.01 -0.02 0.00 0.00 0.01 -0.01 0.00 3 1 -0.01 -0.50 -0.21 0.11 -0.03 -0.02 -0.10 0.06 0.03 4 1 0.20 -0.49 0.05 0.02 -0.01 -0.05 -0.01 0.02 0.03 5 6 0.00 -0.04 0.00 0.04 0.03 0.00 -0.04 0.00 0.00 6 1 -0.04 0.09 0.05 -0.13 -0.06 -0.03 0.18 -0.01 -0.02 7 6 -0.01 0.00 0.00 -0.12 -0.02 -0.01 0.07 0.00 -0.01 8 1 0.02 0.01 0.00 0.36 0.05 0.01 -0.17 -0.01 -0.01 9 6 0.00 0.00 0.00 0.16 -0.01 0.01 -0.06 0.01 0.00 10 1 0.03 0.01 0.00 -0.54 0.04 0.03 0.18 -0.01 -0.01 11 6 0.02 0.00 0.00 -0.09 -0.01 0.01 0.03 0.00 -0.01 12 1 -0.08 -0.04 0.00 0.07 0.05 0.01 0.01 0.01 -0.01 13 1 -0.06 -0.06 -0.02 0.14 0.26 -0.14 -0.03 -0.08 0.05 14 1 -0.09 0.03 -0.05 0.28 -0.17 -0.06 -0.07 0.06 0.05 15 8 0.00 0.00 -0.01 -0.01 -0.03 0.00 -0.02 -0.05 0.00 16 8 0.00 0.00 0.00 0.03 0.00 0.02 0.05 0.00 0.03 17 1 -0.03 0.07 -0.03 -0.19 0.43 -0.19 -0.35 0.78 -0.34 18 8 0.01 0.01 0.00 0.00 0.01 0.00 -0.01 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 -0.04 0.08 -0.01 0.02 -0.01 0.00 -0.03 0.05 40 41 42 A A A Frequencies -- 1474.9117 1490.3259 1491.6060 Red. masses -- 1.0577 1.0479 1.1002 Frc consts -- 1.3556 1.3713 1.4422 IR Inten -- 6.0425 10.3702 7.0903 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.01 0.35 -0.03 0.56 -0.13 -0.03 -0.18 2 6 0.00 0.00 0.00 -0.02 0.01 -0.04 0.00 0.00 0.02 3 1 0.02 0.00 0.00 0.30 -0.35 -0.15 -0.03 0.14 0.06 4 1 0.00 0.01 -0.01 -0.24 0.33 0.22 0.11 -0.09 -0.15 5 6 0.00 0.00 0.00 -0.03 -0.01 -0.02 0.01 0.00 0.01 6 1 0.00 0.00 0.00 0.08 0.07 -0.01 -0.02 -0.02 0.00 7 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.03 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 9 6 0.00 -0.02 -0.01 0.01 0.00 -0.01 0.07 -0.01 -0.02 10 1 -0.02 0.01 -0.02 -0.05 0.00 0.00 -0.20 0.02 -0.01 11 6 0.04 -0.05 0.02 0.00 0.00 -0.02 -0.02 0.00 -0.04 12 1 -0.20 0.68 0.00 0.16 0.02 0.00 0.47 0.10 0.00 13 1 -0.21 -0.03 -0.53 -0.08 -0.13 0.13 -0.26 -0.36 0.34 14 1 0.03 0.09 0.40 -0.11 0.09 0.12 -0.32 0.25 0.36 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 -0.01 0.00 -0.02 0.03 -0.01 0.01 -0.02 0.01 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 0.01 0.00 -0.01 0.02 0.00 -0.02 0.04 43 44 45 A A A Frequencies -- 1506.0460 2986.1986 3026.9564 Red. masses -- 1.0608 1.0556 1.0820 Frc consts -- 1.4177 5.5461 5.8409 IR Inten -- 5.3561 24.7908 7.5676 Atom AN X Y Z X Y Z X Y Z 1 1 -0.14 -0.32 0.10 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.04 -0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.62 0.18 0.07 0.00 0.00 0.00 0.00 0.00 -0.01 4 1 0.20 0.20 -0.58 0.00 0.00 0.00 0.01 0.00 0.00 5 6 -0.04 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 6 1 0.08 -0.03 0.00 0.00 0.00 0.00 -0.01 0.04 -0.11 7 6 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.08 8 1 -0.06 -0.04 -0.01 0.00 0.01 -0.02 0.00 -0.30 0.94 9 6 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 11 6 0.00 0.00 0.00 -0.04 -0.05 0.01 0.00 0.00 0.00 12 1 -0.05 -0.02 0.00 -0.02 -0.02 0.23 0.00 0.00 0.00 13 1 0.03 0.03 -0.02 0.13 -0.17 -0.05 0.00 0.00 0.00 14 1 0.02 -0.02 -0.04 0.35 0.84 -0.27 0.01 0.02 -0.01 15 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.01 0.01 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 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 3060.1321 3070.9709 3076.8120 Red. masses -- 1.0375 1.0747 1.0846 Frc consts -- 5.7242 5.9718 6.0496 IR Inten -- 12.9657 17.8998 9.5803 Atom AN X Y Z X Y Z X Y Z 1 1 0.39 -0.20 -0.26 0.01 0.00 0.00 0.10 -0.05 -0.06 2 6 0.00 0.05 -0.02 0.00 0.00 0.00 0.00 0.01 0.01 3 1 0.01 -0.23 0.67 0.00 0.00 0.01 0.00 0.01 -0.04 4 1 -0.41 -0.13 -0.21 -0.01 0.00 0.00 -0.10 -0.03 -0.05 5 6 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 0.03 -0.08 6 1 -0.01 0.03 -0.08 0.00 0.00 0.00 0.07 -0.33 0.91 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 8 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.03 0.12 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 11 6 0.00 0.00 0.00 -0.02 0.06 -0.05 0.00 0.00 0.00 12 1 0.00 0.00 -0.01 -0.04 0.02 0.68 0.00 0.00 0.00 13 1 -0.01 0.01 0.00 0.44 -0.46 -0.21 0.00 0.00 0.00 14 1 0.00 0.00 0.00 -0.12 -0.25 0.08 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 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 -- 3120.1164 3136.4972 3153.5389 Red. masses -- 1.1026 1.1002 1.1028 Frc consts -- 6.3242 6.3771 6.4619 IR Inten -- 13.2263 17.0441 16.0960 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 -0.49 0.26 0.30 0.43 -0.24 -0.29 2 6 0.00 0.00 0.00 0.01 -0.01 -0.09 -0.09 0.00 -0.01 3 1 0.00 0.00 0.01 0.02 -0.23 0.64 -0.02 -0.04 0.11 4 1 0.00 0.00 0.00 0.30 0.10 0.13 0.68 0.24 0.35 5 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.01 -0.05 0.13 0.00 -0.01 0.03 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 0.00 0.00 0.00 0.02 0.00 0.00 0.00 9 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 -0.03 -0.10 0.00 -0.01 -0.03 0.00 0.01 0.03 11 6 0.04 -0.04 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.03 0.00 0.69 0.00 0.00 -0.01 0.00 0.00 0.00 13 1 -0.46 0.50 0.20 0.01 -0.01 0.00 0.00 0.00 0.00 14 1 0.01 -0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 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 -- 3190.2659 3769.5858 3833.6576 Red. masses -- 1.0882 1.0675 1.0684 Frc consts -- 6.5254 8.9369 9.2518 IR Inten -- 11.3826 67.7700 29.7489 Atom AN X Y Z X Y Z X Y Z 1 1 -0.03 0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 -0.03 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.06 0.32 0.93 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.07 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.05 0.05 0.02 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.04 0.04 0.03 0.00 0.00 0.00 17 1 0.00 0.00 0.00 -0.69 -0.57 -0.45 0.01 0.01 0.01 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 0.06 0.02 0.00 20 1 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.94 -0.34 -0.05 ------------------- - 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 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 8 and mass 15.99491 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 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 -- 836.918851433.205642043.08024 X 0.99987 0.01414 0.00754 Y -0.01421 0.99985 0.00954 Z -0.00740 -0.00964 0.99993 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.10349 0.06043 0.04239 Rotational constants (GHZ): 2.15641 1.25923 0.88334 Zero-point vibrational energy 428830.9 (Joules/Mol) 102.49306 (Kcal/Mol) Warning -- explicit consideration of 17 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 69.55 99.83 121.52 188.98 227.60 (Kelvin) 280.11 296.28 341.81 372.09 412.30 439.28 503.48 624.73 672.76 681.69 753.95 797.24 984.37 1217.51 1289.83 1354.17 1379.69 1432.81 1450.31 1486.83 1549.52 1620.39 1671.86 1692.35 1706.02 1825.71 1907.10 1945.05 1990.15 2009.80 2030.84 2042.05 2062.05 2073.81 2122.07 2144.24 2146.09 2166.86 4296.47 4355.11 4402.84 4418.44 4426.84 4489.15 4512.71 4537.23 4590.08 5423.59 5515.77 Zero-point correction= 0.163333 (Hartree/Particle) Thermal correction to Energy= 0.174980 Thermal correction to Enthalpy= 0.175925 Thermal correction to Gibbs Free Energy= 0.125325 Sum of electronic and zero-point Energies= -497.672746 Sum of electronic and thermal Energies= -497.661098 Sum of electronic and thermal Enthalpies= -497.660154 Sum of electronic and thermal Free Energies= -497.710753 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 109.802 40.657 106.495 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.614 Rotational 0.889 2.981 29.284 Vibrational 108.024 34.695 35.219 Vibration 1 0.595 1.978 4.884 Vibration 2 0.598 1.969 4.171 Vibration 3 0.601 1.960 3.785 Vibration 4 0.612 1.922 2.926 Vibration 5 0.621 1.893 2.571 Vibration 6 0.635 1.847 2.183 Vibration 7 0.640 1.831 2.080 Vibration 8 0.656 1.783 1.821 Vibration 9 0.667 1.748 1.671 Vibration 10 0.684 1.699 1.494 Vibration 11 0.696 1.664 1.388 Vibration 12 0.727 1.575 1.166 Vibration 13 0.795 1.396 0.845 Vibration 14 0.825 1.322 0.744 Vibration 15 0.831 1.308 0.727 Vibration 16 0.879 1.197 0.601 Vibration 17 0.910 1.131 0.536 Q Log10(Q) Ln(Q) Total Bot 0.226166D-57 -57.645572 -132.733835 Total V=0 0.303578D+18 17.482271 40.254416 Vib (Bot) 0.327069D-71 -71.485360 -164.601125 Vib (Bot) 1 0.427716D+01 0.631155 1.453289 Vib (Bot) 2 0.297279D+01 0.473164 1.089501 Vib (Bot) 3 0.243666D+01 0.386796 0.890630 Vib (Bot) 4 0.155154D+01 0.190764 0.439251 Vib (Bot) 5 0.127868D+01 0.106761 0.245826 Vib (Bot) 6 0.102623D+01 0.011245 0.025892 Vib (Bot) 7 0.966073D+00 -0.014990 -0.034516 Vib (Bot) 8 0.826259D+00 -0.082884 -0.190847 Vib (Bot) 9 0.751561D+00 -0.124036 -0.285604 Vib (Bot) 10 0.668573D+00 -0.174851 -0.402610 Vib (Bot) 11 0.621019D+00 -0.206895 -0.476394 Vib (Bot) 12 0.527262D+00 -0.277973 -0.640057 Vib (Bot) 13 0.399958D+00 -0.397986 -0.916397 Vib (Bot) 14 0.361463D+00 -0.441936 -1.017596 Vib (Bot) 15 0.354866D+00 -0.449936 -1.036016 Vib (Bot) 16 0.306890D+00 -0.513017 -1.181266 Vib (Bot) 17 0.282098D+00 -0.549601 -1.265502 Vib (V=0) 0.439018D+04 3.642483 8.387127 Vib (V=0) 1 0.480628D+01 0.681809 1.569924 Vib (V=0) 2 0.351454D+01 0.545869 1.256910 Vib (V=0) 3 0.298743D+01 0.475298 1.094415 Vib (V=0) 4 0.213012D+01 0.328404 0.756178 Vib (V=0) 5 0.187296D+01 0.272528 0.627519 Vib (V=0) 6 0.164156D+01 0.215256 0.495644 Vib (V=0) 7 0.158779D+01 0.200794 0.462346 Vib (V=0) 8 0.146577D+01 0.166065 0.382378 Vib (V=0) 9 0.140269D+01 0.146961 0.338389 Vib (V=0) 10 0.133486D+01 0.125435 0.288826 Vib (V=0) 11 0.129729D+01 0.113036 0.260274 Vib (V=0) 12 0.122664D+01 0.088717 0.204279 Vib (V=0) 13 0.114029D+01 0.057014 0.131279 Vib (V=0) 14 0.111697D+01 0.048043 0.110622 Vib (V=0) 15 0.111313D+01 0.046546 0.107177 Vib (V=0) 16 0.108667D+01 0.036098 0.083118 Vib (V=0) 17 0.107409D+01 0.031041 0.071474 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.616983D+08 7.790273 17.937766 Rotational 0.560383D+06 5.748485 13.236376 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000001843 -0.000001116 -0.000000856 2 6 0.000002222 0.000000509 0.000000087 3 1 0.000001456 -0.000001427 -0.000001016 4 1 0.000000901 -0.000001624 -0.000000587 5 6 0.000001343 -0.000003499 0.000001549 6 1 0.000002094 -0.000000196 0.000001164 7 6 -0.000001597 -0.000015259 0.000002267 8 1 0.000000178 0.000001274 -0.000002226 9 6 0.000000755 0.000002220 -0.000001949 10 1 0.000001767 0.000000271 0.000000162 11 6 -0.000002460 0.000000679 0.000000203 12 1 -0.000000281 0.000001646 0.000001500 13 1 0.000000752 0.000001634 0.000000971 14 1 -0.000000492 0.000002337 0.000001277 15 8 0.000002359 0.000002940 0.000001489 16 8 -0.000010380 0.000002961 -0.000006631 17 1 0.000002753 -0.000006858 0.000002817 18 8 -0.000002462 0.000015970 -0.000010110 19 8 -0.000000607 -0.000004574 0.000012795 20 1 -0.000000142 0.000002112 -0.000002905 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015970 RMS 0.000004331 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000013984 RMS 0.000002590 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 --- 0.00036 0.00159 0.00179 0.00491 0.00591 Eigenvalues --- 0.00829 0.01158 0.01583 0.02953 0.03958 Eigenvalues --- 0.04333 0.04477 0.04590 0.05502 0.05532 Eigenvalues --- 0.05613 0.05908 0.06690 0.07393 0.11015 Eigenvalues --- 0.11974 0.12343 0.12876 0.13384 0.13962 Eigenvalues --- 0.14713 0.16159 0.17334 0.18009 0.18731 Eigenvalues --- 0.19798 0.20189 0.21720 0.25232 0.28844 Eigenvalues --- 0.29455 0.29646 0.31105 0.31253 0.32012 Eigenvalues --- 0.33101 0.33862 0.34007 0.34128 0.34499 Eigenvalues --- 0.34640 0.35027 0.35092 0.36052 0.37247 Eigenvalues --- 0.41067 0.46850 0.51034 0.52695 Angle between quadratic step and forces= 81.96 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00025730 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05745 0.00000 0.00000 0.00000 0.00000 2.05745 R2 2.06127 0.00000 0.00000 0.00000 0.00000 2.06127 R3 2.05555 0.00000 0.00000 0.00000 0.00000 2.05555 R4 2.86871 0.00000 0.00000 0.00000 0.00000 2.86871 R5 2.06373 0.00000 0.00000 0.00000 0.00000 2.06373 R6 2.89283 0.00000 0.00000 0.00002 0.00002 2.89284 R7 2.68371 0.00000 0.00000 -0.00001 -0.00001 2.68370 R8 2.07290 0.00000 0.00000 0.00001 0.00001 2.07291 R9 2.80056 0.00000 0.00000 0.00000 0.00000 2.80056 R10 2.73731 -0.00001 0.00000 -0.00008 -0.00008 2.73723 R11 2.04509 0.00000 0.00000 0.00000 0.00000 2.04509 R12 2.80196 0.00000 0.00000 0.00000 0.00000 2.80196 R13 2.06175 0.00000 0.00000 -0.00001 -0.00001 2.06174 R14 2.06071 0.00000 0.00000 0.00001 0.00001 2.06071 R15 2.07570 0.00000 0.00000 0.00000 0.00000 2.07570 R16 2.68477 0.00000 0.00000 -0.00002 -0.00002 2.68475 R17 1.82619 0.00000 0.00000 0.00000 0.00000 1.82619 R18 2.69915 0.00001 0.00000 0.00005 0.00005 2.69920 R19 1.81834 0.00000 0.00000 0.00000 0.00000 1.81834 A1 1.89032 0.00000 0.00000 0.00000 0.00000 1.89032 A2 1.89979 0.00000 0.00000 0.00001 0.00001 1.89980 A3 1.93533 0.00000 0.00000 0.00001 0.00001 1.93534 A4 1.89338 0.00000 0.00000 0.00000 0.00000 1.89338 A5 1.92763 0.00000 0.00000 -0.00002 -0.00002 1.92761 A6 1.91654 0.00000 0.00000 0.00001 0.00001 1.91654 A7 1.93642 0.00000 0.00000 0.00001 0.00001 1.93643 A8 1.94379 0.00000 0.00000 -0.00001 -0.00001 1.94378 A9 1.84467 0.00000 0.00000 -0.00003 -0.00003 1.84464 A10 1.91891 0.00000 0.00000 0.00002 0.00002 1.91894 A11 1.89387 0.00000 0.00000 0.00000 0.00000 1.89388 A12 1.92439 0.00000 0.00000 0.00000 0.00000 1.92439 A13 1.88080 0.00000 0.00000 -0.00003 -0.00003 1.88077 A14 1.99698 0.00000 0.00000 -0.00002 -0.00002 1.99697 A15 1.94576 0.00000 0.00000 0.00003 0.00003 1.94578 A16 1.92906 0.00000 0.00000 0.00000 0.00000 1.92906 A17 1.74087 0.00000 0.00000 0.00000 0.00000 1.74087 A18 1.95207 0.00000 0.00000 0.00002 0.00002 1.95209 A19 2.07384 0.00000 0.00000 -0.00001 -0.00001 2.07382 A20 2.11331 0.00000 0.00000 0.00002 0.00002 2.11333 A21 2.07979 0.00000 0.00000 -0.00001 -0.00001 2.07978 A22 1.94621 0.00000 0.00000 0.00001 0.00001 1.94622 A23 1.94699 0.00000 0.00000 -0.00001 -0.00001 1.94698 A24 1.95175 0.00000 0.00000 -0.00001 -0.00001 1.95175 A25 1.89824 0.00000 0.00000 0.00000 0.00000 1.89824 A26 1.86040 0.00000 0.00000 0.00003 0.00003 1.86043 A27 1.85570 0.00000 0.00000 -0.00002 -0.00002 1.85568 A28 1.91646 0.00000 0.00000 -0.00001 -0.00001 1.91645 A29 1.77918 0.00001 0.00000 0.00006 0.00006 1.77924 A30 1.90074 0.00000 0.00000 -0.00002 -0.00002 1.90073 A31 1.76983 -0.00001 0.00000 -0.00005 -0.00005 1.76978 D1 -1.09850 0.00000 0.00000 -0.00018 -0.00018 -1.09868 D2 1.04517 0.00000 0.00000 -0.00015 -0.00015 1.04502 D3 3.13514 0.00000 0.00000 -0.00017 -0.00017 3.13497 D4 3.08906 0.00000 0.00000 -0.00017 -0.00017 3.08889 D5 -1.05045 0.00000 0.00000 -0.00014 -0.00014 -1.05059 D6 1.03952 0.00000 0.00000 -0.00016 -0.00016 1.03936 D7 1.00170 0.00000 0.00000 -0.00016 -0.00016 1.00154 D8 -3.13781 0.00000 0.00000 -0.00014 -0.00014 -3.13795 D9 -1.04784 0.00000 0.00000 -0.00015 -0.00015 -1.04800 D10 1.07167 0.00000 0.00000 -0.00012 -0.00012 1.07154 D11 -1.08126 0.00000 0.00000 -0.00008 -0.00008 -1.08135 D12 2.96511 0.00000 0.00000 -0.00012 -0.00012 2.96499 D13 -3.05784 0.00000 0.00000 -0.00010 -0.00010 -3.05794 D14 1.07242 0.00000 0.00000 -0.00006 -0.00006 1.07235 D15 -1.16440 0.00000 0.00000 -0.00010 -0.00010 -1.16450 D16 -0.97040 0.00000 0.00000 -0.00008 -0.00008 -0.97048 D17 -3.12333 0.00000 0.00000 -0.00005 -0.00005 -3.12337 D18 0.92305 0.00000 0.00000 -0.00008 -0.00008 0.92296 D19 2.68981 0.00000 0.00000 0.00005 0.00005 2.68986 D20 0.61186 0.00000 0.00000 0.00005 0.00005 0.61191 D21 -1.49069 0.00000 0.00000 0.00002 0.00002 -1.49067 D22 -0.34315 0.00000 0.00000 0.00022 0.00022 -0.34293 D23 2.99275 0.00000 0.00000 0.00024 0.00024 2.99299 D24 -2.46987 0.00000 0.00000 0.00027 0.00027 -2.46960 D25 0.86602 0.00000 0.00000 0.00029 0.00029 0.86632 D26 1.89047 0.00000 0.00000 0.00026 0.00026 1.89073 D27 -1.05682 0.00000 0.00000 0.00028 0.00028 -1.05654 D28 1.24536 0.00000 0.00000 0.00002 0.00002 1.24538 D29 -3.05527 0.00000 0.00000 0.00000 0.00000 -3.05526 D30 -1.01529 0.00000 0.00000 0.00001 0.00001 -1.01528 D31 -0.53091 0.00000 0.00000 0.00042 0.00042 -0.53049 D32 -2.65721 0.00000 0.00000 0.00043 0.00043 -2.65678 D33 1.55026 0.00000 0.00000 0.00047 0.00047 1.55072 D34 2.80564 0.00000 0.00000 0.00045 0.00045 2.80608 D35 0.67934 0.00000 0.00000 0.00045 0.00045 0.67979 D36 -1.39638 0.00000 0.00000 0.00049 0.00049 -1.39589 D37 1.34450 0.00000 0.00000 0.00003 0.00003 1.34453 D38 1.86732 0.00000 0.00000 0.00024 0.00024 1.86756 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001324 0.001800 YES RMS Displacement 0.000257 0.001200 YES Predicted change in Energy=-2.412621D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0888 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0908 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0877 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5181 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0921 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5308 -DE/DX = 0.0 ! ! R7 R(5,15) 1.4202 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0969 -DE/DX = 0.0 ! ! R9 R(7,9) 1.482 -DE/DX = 0.0 ! ! R10 R(7,18) 1.4485 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0822 -DE/DX = 0.0 ! ! R12 R(9,11) 1.4827 -DE/DX = 0.0 ! ! R13 R(11,12) 1.091 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0905 -DE/DX = 0.0 ! ! R15 R(11,14) 1.0984 -DE/DX = 0.0 ! ! R16 R(15,16) 1.4207 -DE/DX = 0.0 ! ! R17 R(16,17) 0.9664 -DE/DX = 0.0 ! ! R18 R(18,19) 1.4283 -DE/DX = 0.0 ! ! R19 R(19,20) 0.9622 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.3071 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.8501 -DE/DX = 0.0 ! ! A3 A(1,2,5) 110.8864 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.4828 -DE/DX = 0.0 ! ! A5 A(3,2,5) 110.4452 -DE/DX = 0.0 ! ! A6 A(4,2,5) 109.8095 -DE/DX = 0.0 ! ! A7 A(2,5,6) 110.949 -DE/DX = 0.0 ! ! A8 A(2,5,7) 111.3707 -DE/DX = 0.0 ! ! A9 A(2,5,15) 105.6915 -DE/DX = 0.0 ! ! A10 A(6,5,7) 109.9456 -DE/DX = 0.0 ! ! A11 A(6,5,15) 108.511 -DE/DX = 0.0 ! ! A12 A(7,5,15) 110.2594 -DE/DX = 0.0 ! ! A13 A(5,7,8) 107.7616 -DE/DX = 0.0 ! ! A14 A(5,7,9) 114.4187 -DE/DX = 0.0 ! ! A15 A(5,7,18) 111.4837 -DE/DX = 0.0 ! ! A16 A(8,7,9) 110.5272 -DE/DX = 0.0 ! ! A17 A(8,7,18) 99.7447 -DE/DX = 0.0 ! ! A18 A(9,7,18) 111.8452 -DE/DX = 0.0 ! ! A19 A(7,9,10) 118.8221 -DE/DX = 0.0 ! ! A20 A(7,9,11) 121.0838 -DE/DX = 0.0 ! ! A21 A(10,9,11) 119.1634 -DE/DX = 0.0 ! ! A22 A(9,11,12) 111.5098 -DE/DX = 0.0 ! ! A23 A(9,11,13) 111.5544 -DE/DX = 0.0 ! ! A24 A(9,11,14) 111.8272 -DE/DX = 0.0 ! ! A25 A(12,11,13) 108.761 -DE/DX = 0.0 ! ! A26 A(12,11,14) 106.5931 -DE/DX = 0.0 ! ! A27 A(13,11,14) 106.3235 -DE/DX = 0.0 ! ! A28 A(5,15,16) 109.8048 -DE/DX = 0.0 ! ! A29 A(15,16,17) 101.9395 -DE/DX = 0.0 ! ! A30 A(7,18,19) 108.9046 -DE/DX = 0.0 ! ! A31 A(18,19,20) 101.404 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) -62.9395 -DE/DX = 0.0 ! ! D2 D(1,2,5,7) 59.8839 -DE/DX = 0.0 ! ! D3 D(1,2,5,15) 179.6302 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) 176.9903 -DE/DX = 0.0 ! ! D5 D(3,2,5,7) -60.1863 -DE/DX = 0.0 ! ! D6 D(3,2,5,15) 59.56 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 57.3932 -DE/DX = 0.0 ! ! D8 D(4,2,5,7) -179.7834 -DE/DX = 0.0 ! ! D9 D(4,2,5,15) -60.0371 -DE/DX = 0.0 ! ! D10 D(2,5,7,8) 61.4019 -DE/DX = 0.0 ! ! D11 D(2,5,7,9) -61.9519 -DE/DX = 0.0 ! ! D12 D(2,5,7,18) 169.8881 -DE/DX = 0.0 ! ! D13 D(6,5,7,8) -175.2011 -DE/DX = 0.0 ! ! D14 D(6,5,7,9) 61.4451 -DE/DX = 0.0 ! ! D15 D(6,5,7,18) -66.7149 -DE/DX = 0.0 ! ! D16 D(15,5,7,8) -55.5996 -DE/DX = 0.0 ! ! D17 D(15,5,7,9) -178.9534 -DE/DX = 0.0 ! ! D18 D(15,5,7,18) 52.8866 -DE/DX = 0.0 ! ! D19 D(2,5,15,16) 154.115 -DE/DX = 0.0 ! ! D20 D(6,5,15,16) 35.0569 -DE/DX = 0.0 ! ! D21 D(7,5,15,16) -85.4101 -DE/DX = 0.0 ! ! D22 D(5,7,9,10) -19.6608 -DE/DX = 0.0 ! ! D23 D(5,7,9,11) 171.472 -DE/DX = 0.0 ! ! D24 D(8,7,9,10) -141.5134 -DE/DX = 0.0 ! ! D25 D(8,7,9,11) 49.6195 -DE/DX = 0.0 ! ! D26 D(18,7,9,10) 108.3158 -DE/DX = 0.0 ! ! D27 D(18,7,9,11) -60.5513 -DE/DX = 0.0 ! ! D28 D(5,7,18,19) 71.3538 -DE/DX = 0.0 ! ! D29 D(8,7,18,19) -175.0539 -DE/DX = 0.0 ! ! D30 D(9,7,18,19) -58.1717 -DE/DX = 0.0 ! ! D31 D(7,9,11,12) -30.419 -DE/DX = 0.0 ! ! D32 D(7,9,11,13) -152.2467 -DE/DX = 0.0 ! ! D33 D(7,9,11,14) 88.8233 -DE/DX = 0.0 ! ! D34 D(10,9,11,12) 160.7511 -DE/DX = 0.0 ! ! D35 D(10,9,11,13) 38.9235 -DE/DX = 0.0 ! ! D36 D(10,9,11,14) -80.0065 -DE/DX = 0.0 ! ! D37 D(5,15,16,17) 77.0342 -DE/DX = 0.0 ! ! 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THE UNIVERSE IS NOT ONLY QUEERER THAN WE SUPPOSE, BUT QUEERER THAN WE CAN SUPPOSE ... -- J. B. S. HALDANE Job cpu time: 3 days 7 hours 59 minutes 40.9 seconds. File lengths (MBytes): RWF= 1054 Int= 0 D2E= 0 Chk= 44 Scr= 1 Normal termination of Gaussian 09 at Sun Nov 26 22:47:45 2017.