Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/8105602/Gau-26246.inp" -scrdir="/scratch/8105602/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 26251. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 14-Nov-2017 ****************************************** %mem=48gb %nprocshared=16 Will use up to 16 processors via shared memory. %chk=23-hp-rs-avtz-16ooh-b03.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 6 -0.95752 -1.72591 -1.07187 1 -0.87666 -1.12774 -1.98439 1 -0.17702 -2.49318 -1.09477 1 -1.92931 -2.22908 -1.05983 6 -0.79538 -0.86005 0.16782 1 -0.86796 -1.44669 1.08898 6 0.47724 0.00695 0.21345 1 0.41429 0.66815 1.08544 6 1.76141 -0.83061 0.27572 1 1.91118 -1.32614 -0.69192 1 1.61817 -1.62692 1.01914 6 2.99735 0.00376 0.63045 1 2.8986 0.45453 1.62551 1 3.89747 -0.62138 0.63283 1 3.14377 0.81056 -0.09435 8 -1.97278 0.03488 0.18038 8 -2.25241 0.48033 1.39579 1 -1.01639 1.87533 -0.97803 8 0.58383 0.83111 -0.95795 8 -0.09798 2.09088 -0.72347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0941 estimate D2E/DX2 ! ! R2 R(1,3) 1.0947 estimate D2E/DX2 ! ! R3 R(1,4) 1.0944 estimate D2E/DX2 ! ! R4 R(1,5) 1.5208 estimate D2E/DX2 ! ! R5 R(5,6) 1.0945 estimate D2E/DX2 ! ! R6 R(5,7) 1.5406 estimate D2E/DX2 ! ! R7 R(5,16) 1.479 estimate D2E/DX2 ! ! R8 R(7,8) 1.0961 estimate D2E/DX2 ! ! R9 R(7,9) 1.5344 estimate D2E/DX2 ! ! R10 R(7,19) 1.4362 estimate D2E/DX2 ! ! R11 R(9,10) 1.0974 estimate D2E/DX2 ! ! R12 R(9,11) 1.0988 estimate D2E/DX2 ! ! R13 R(9,12) 1.5328 estimate D2E/DX2 ! ! R14 R(12,13) 1.0969 estimate D2E/DX2 ! ! R15 R(12,14) 1.0959 estimate D2E/DX2 ! ! R16 R(12,15) 1.0944 estimate D2E/DX2 ! ! R17 R(16,17) 1.3243 estimate D2E/DX2 ! ! R18 R(18,20) 0.9771 estimate D2E/DX2 ! ! R19 R(19,20) 1.4515 estimate D2E/DX2 ! ! A1 A(2,1,3) 108.2434 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.0366 estimate D2E/DX2 ! ! A3 A(2,1,5) 111.1443 estimate D2E/DX2 ! ! A4 A(3,1,4) 108.1242 estimate D2E/DX2 ! ! A5 A(3,1,5) 109.8821 estimate D2E/DX2 ! ! A6 A(4,1,5) 110.3327 estimate D2E/DX2 ! ! A7 A(1,5,6) 111.9514 estimate D2E/DX2 ! ! A8 A(1,5,7) 115.6344 estimate D2E/DX2 ! ! A9 A(1,5,16) 105.4598 estimate D2E/DX2 ! ! A10 A(6,5,7) 109.3595 estimate D2E/DX2 ! ! A11 A(6,5,16) 105.3307 estimate D2E/DX2 ! ! A12 A(7,5,16) 108.4723 estimate D2E/DX2 ! ! A13 A(5,7,8) 108.3967 estimate D2E/DX2 ! ! A14 A(5,7,9) 112.6664 estimate D2E/DX2 ! ! A15 A(5,7,19) 111.1061 estimate D2E/DX2 ! ! A16 A(8,7,9) 110.1839 estimate D2E/DX2 ! ! A17 A(8,7,19) 107.875 estimate D2E/DX2 ! ! A18 A(9,7,19) 106.5113 estimate D2E/DX2 ! ! A19 A(7,9,10) 108.9598 estimate D2E/DX2 ! ! A20 A(7,9,11) 108.2965 estimate D2E/DX2 ! ! A21 A(7,9,12) 112.7733 estimate D2E/DX2 ! ! A22 A(10,9,11) 106.6859 estimate D2E/DX2 ! ! A23 A(10,9,12) 109.8654 estimate D2E/DX2 ! ! A24 A(11,9,12) 110.0616 estimate D2E/DX2 ! ! A25 A(9,12,13) 111.1648 estimate D2E/DX2 ! ! A26 A(9,12,14) 110.6255 estimate D2E/DX2 ! ! A27 A(9,12,15) 110.8483 estimate D2E/DX2 ! ! A28 A(13,12,14) 107.8431 estimate D2E/DX2 ! ! A29 A(13,12,15) 108.0529 estimate D2E/DX2 ! ! A30 A(14,12,15) 108.1847 estimate D2E/DX2 ! ! A31 A(5,16,17) 112.298 estimate D2E/DX2 ! ! A32 A(7,19,20) 109.3546 estimate D2E/DX2 ! ! A33 A(18,20,19) 102.0023 estimate D2E/DX2 ! ! D1 D(2,1,5,6) -179.6511 estimate D2E/DX2 ! ! D2 D(2,1,5,7) -53.5064 estimate D2E/DX2 ! ! D3 D(2,1,5,16) 66.3182 estimate D2E/DX2 ! ! D4 D(3,1,5,6) -59.863 estimate D2E/DX2 ! ! D5 D(3,1,5,7) 66.2817 estimate D2E/DX2 ! ! D6 D(3,1,5,16) -173.8938 estimate D2E/DX2 ! ! D7 D(4,1,5,6) 59.2664 estimate D2E/DX2 ! ! D8 D(4,1,5,7) -174.5888 estimate D2E/DX2 ! ! D9 D(4,1,5,16) -54.7643 estimate D2E/DX2 ! ! D10 D(1,5,7,8) 173.0684 estimate D2E/DX2 ! ! D11 D(1,5,7,9) -64.7267 estimate D2E/DX2 ! ! D12 D(1,5,7,19) 54.7019 estimate D2E/DX2 ! ! D13 D(6,5,7,8) -59.4804 estimate D2E/DX2 ! ! D14 D(6,5,7,9) 62.7245 estimate D2E/DX2 ! ! D15 D(6,5,7,19) -177.8469 estimate D2E/DX2 ! ! D16 D(16,5,7,8) 54.9026 estimate D2E/DX2 ! ! D17 D(16,5,7,9) 177.1075 estimate D2E/DX2 ! ! D18 D(16,5,7,19) -63.464 estimate D2E/DX2 ! ! D19 D(1,5,16,17) 156.209 estimate D2E/DX2 ! ! D20 D(6,5,16,17) 37.6551 estimate D2E/DX2 ! ! D21 D(7,5,16,17) -79.3441 estimate D2E/DX2 ! ! D22 D(5,7,9,10) 70.403 estimate D2E/DX2 ! ! D23 D(5,7,9,11) -45.2776 estimate D2E/DX2 ! ! D24 D(5,7,9,12) -167.3272 estimate D2E/DX2 ! ! D25 D(8,7,9,10) -168.405 estimate D2E/DX2 ! ! D26 D(8,7,9,11) 75.9143 estimate D2E/DX2 ! ! D27 D(8,7,9,12) -46.1353 estimate D2E/DX2 ! ! D28 D(19,7,9,10) -51.6576 estimate D2E/DX2 ! ! D29 D(19,7,9,11) -167.3382 estimate D2E/DX2 ! ! D30 D(19,7,9,12) 70.6122 estimate D2E/DX2 ! ! D31 D(5,7,19,20) 89.0793 estimate D2E/DX2 ! ! D32 D(8,7,19,20) -29.6016 estimate D2E/DX2 ! ! D33 D(9,7,19,20) -147.8782 estimate D2E/DX2 ! ! D34 D(7,9,12,13) 62.0798 estimate D2E/DX2 ! ! D35 D(7,9,12,14) -178.1316 estimate D2E/DX2 ! ! D36 D(7,9,12,15) -58.1213 estimate D2E/DX2 ! ! D37 D(10,9,12,13) -176.1609 estimate D2E/DX2 ! ! D38 D(10,9,12,14) -56.3723 estimate D2E/DX2 ! ! D39 D(10,9,12,15) 63.638 estimate D2E/DX2 ! ! D40 D(11,9,12,13) -58.9698 estimate D2E/DX2 ! ! D41 D(11,9,12,14) 60.8188 estimate D2E/DX2 ! ! D42 D(11,9,12,15) -179.171 estimate D2E/DX2 ! ! D43 D(7,19,20,18) -86.7215 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 105 maximum allowed number of steps= 120. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.957517 -1.725908 -1.071871 2 1 0 -0.876655 -1.127739 -1.984386 3 1 0 -0.177021 -2.493178 -1.094769 4 1 0 -1.929314 -2.229082 -1.059833 5 6 0 -0.795380 -0.860045 0.167822 6 1 0 -0.867959 -1.446686 1.088982 7 6 0 0.477235 0.006946 0.213447 8 1 0 0.414286 0.668150 1.085443 9 6 0 1.761414 -0.830606 0.275715 10 1 0 1.911178 -1.326135 -0.691917 11 1 0 1.618169 -1.626920 1.019137 12 6 0 2.997352 0.003758 0.630448 13 1 0 2.898595 0.454527 1.625507 14 1 0 3.897465 -0.621382 0.632825 15 1 0 3.143768 0.810561 -0.094351 16 8 0 -1.972780 0.034883 0.180381 17 8 0 -2.252413 0.480333 1.395792 18 1 0 -1.016388 1.875329 -0.978033 19 8 0 0.583829 0.831110 -0.957954 20 8 0 -0.097978 2.090884 -0.723465 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094088 0.000000 3 H 1.094715 1.773508 0.000000 4 H 1.094403 1.782090 1.772427 0.000000 5 C 1.520804 2.170314 2.154908 2.160372 0.000000 6 H 2.180658 3.089886 2.518196 2.521116 1.094510 7 C 2.591011 2.819751 2.896567 3.523144 1.540553 8 H 3.502479 3.783596 3.885481 4.299840 2.154228 9 C 3.163880 3.486510 2.898258 4.166641 2.559239 10 H 2.921232 3.079261 2.425872 3.962329 2.877820 11 H 3.319077 3.936303 2.905462 4.155641 2.671714 12 C 4.640110 4.808906 4.391777 5.666980 3.917269 13 H 5.186496 5.457784 5.054531 6.141784 4.183108 14 H 5.262776 5.467944 4.805168 6.277033 4.721862 15 H 4.920341 4.846962 4.789903 5.992307 4.286787 16 O 2.387316 2.690613 3.352887 2.581774 1.478961 17 O 3.554380 3.988008 4.399081 3.670888 2.329693 18 H 3.602940 3.170282 4.449946 4.205510 2.973903 19 O 2.987820 2.650220 3.412990 3.961192 2.455523 20 O 3.927861 3.543416 4.599754 4.704151 3.160497 6 7 8 9 10 6 H 0.000000 7 C 2.165446 0.000000 8 H 2.473196 1.096143 0.000000 9 C 2.820383 1.534434 2.171793 0.000000 10 H 3.302989 2.157077 3.062167 1.097401 0.000000 11 H 2.493631 2.149508 2.592504 1.098777 1.761826 12 C 4.153874 2.554386 2.705673 1.532821 2.167265 13 H 4.253163 2.838525 2.551293 2.183274 3.084834 14 H 4.857826 3.502663 3.741696 2.175779 2.489368 15 H 4.752830 2.801952 2.976956 2.177448 2.538077 16 O 2.059425 2.450397 2.630256 3.834366 4.206947 17 O 2.392540 3.012144 2.691259 4.368517 4.995733 18 H 3.915401 2.672338 2.786044 4.075555 4.347629 19 O 3.389099 1.436241 2.056884 2.381165 2.546829 20 O 4.048733 2.356156 2.357697 3.604276 3.964054 11 12 13 14 15 11 H 0.000000 12 C 2.170791 0.000000 13 H 2.517856 1.096854 0.000000 14 H 2.521018 1.095906 1.772213 0.000000 15 H 3.083605 1.094396 1.773353 1.774065 0.000000 16 O 4.044752 4.990565 5.098508 5.924117 5.182298 17 O 4.423097 5.326623 5.156192 6.294195 5.607882 18 H 4.816153 4.711698 4.911638 5.742332 4.384236 19 O 3.319738 3.005433 3.489159 3.952277 2.701762 20 O 4.450156 3.971177 4.144247 5.015922 3.541741 16 17 18 19 20 16 O 0.000000 17 O 1.324328 0.000000 18 H 2.375679 3.018082 0.000000 19 O 2.909645 3.702355 1.910887 0.000000 20 O 2.925570 3.424429 0.977111 1.451508 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.957517 -1.725908 -1.071871 2 1 0 -0.876655 -1.127739 -1.984386 3 1 0 -0.177021 -2.493178 -1.094769 4 1 0 -1.929314 -2.229082 -1.059833 5 6 0 -0.795380 -0.860045 0.167822 6 1 0 -0.867959 -1.446686 1.088982 7 6 0 0.477235 0.006946 0.213447 8 1 0 0.414286 0.668150 1.085443 9 6 0 1.761414 -0.830606 0.275715 10 1 0 1.911178 -1.326135 -0.691917 11 1 0 1.618169 -1.626920 1.019137 12 6 0 2.997352 0.003758 0.630448 13 1 0 2.898595 0.454527 1.625507 14 1 0 3.897465 -0.621382 0.632825 15 1 0 3.143768 0.810561 -0.094351 16 8 0 -1.972780 0.034883 0.180381 17 8 0 -2.252413 0.480333 1.395792 18 1 0 -1.016388 1.875329 -0.978033 19 8 0 0.583829 0.831110 -0.957954 20 8 0 -0.097978 2.090884 -0.723465 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0180359 1.1218784 0.9650518 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 503.9289758745 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 = 503.9167204888 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.22D-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) = -497.861241431 A.U. after 20 cycles NFock= 20 Conv=0.38D-08 -V/T= 2.0064 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 ********************************************************************** 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 -- -19.38086 -19.33455 -19.32064 -19.31277 -10.36941 Alpha occ. eigenvalues -- -10.35897 -10.30632 -10.30137 -10.28390 -1.30070 Alpha occ. eigenvalues -- -1.22617 -1.02961 -0.99304 -0.89370 -0.85715 Alpha occ. eigenvalues -- -0.79555 -0.72890 -0.68891 -0.64105 -0.61836 Alpha occ. eigenvalues -- -0.61511 -0.58006 -0.56039 -0.54871 -0.54116 Alpha occ. eigenvalues -- -0.51888 -0.50205 -0.49724 -0.47760 -0.46421 Alpha occ. eigenvalues -- -0.45106 -0.44059 -0.43258 -0.39507 -0.38694 Alpha occ. eigenvalues -- -0.37855 -0.35960 Alpha virt. eigenvalues -- 0.02634 0.03415 0.03797 0.04215 0.05386 Alpha virt. eigenvalues -- 0.05568 0.05673 0.05999 0.06747 0.07761 Alpha virt. eigenvalues -- 0.08218 0.09118 0.10177 0.10878 0.11287 Alpha virt. eigenvalues -- 0.11417 0.11685 0.11921 0.12080 0.12757 Alpha virt. eigenvalues -- 0.13254 0.13741 0.14265 0.14475 0.14947 Alpha virt. eigenvalues -- 0.15069 0.15728 0.16185 0.16824 0.17433 Alpha virt. eigenvalues -- 0.18246 0.19555 0.19850 0.20013 0.20409 Alpha virt. eigenvalues -- 0.20865 0.21596 0.21807 0.22450 0.22918 Alpha virt. eigenvalues -- 0.23271 0.23402 0.23872 0.24670 0.25382 Alpha virt. eigenvalues -- 0.25755 0.26092 0.26331 0.26742 0.27581 Alpha virt. eigenvalues -- 0.28026 0.28354 0.28782 0.29221 0.30410 Alpha virt. eigenvalues -- 0.31189 0.31682 0.32171 0.32290 0.32788 Alpha virt. eigenvalues -- 0.33089 0.33213 0.34770 0.35195 0.36019 Alpha virt. eigenvalues -- 0.36232 0.36543 0.36992 0.37851 0.38318 Alpha virt. eigenvalues -- 0.38516 0.38874 0.39320 0.39510 0.40143 Alpha virt. eigenvalues -- 0.40404 0.40610 0.40921 0.41826 0.42190 Alpha virt. eigenvalues -- 0.42617 0.43237 0.43661 0.44246 0.44658 Alpha virt. eigenvalues -- 0.44775 0.45197 0.45525 0.46206 0.46681 Alpha virt. eigenvalues -- 0.47036 0.47695 0.48603 0.49143 0.50352 Alpha virt. eigenvalues -- 0.50843 0.51352 0.51458 0.51765 0.52169 Alpha virt. eigenvalues -- 0.52854 0.53583 0.54199 0.54931 0.55395 Alpha virt. eigenvalues -- 0.55565 0.56364 0.56581 0.57599 0.58286 Alpha virt. eigenvalues -- 0.58844 0.59363 0.59488 0.59993 0.60666 Alpha virt. eigenvalues -- 0.61275 0.61484 0.62975 0.63320 0.64512 Alpha virt. eigenvalues -- 0.65393 0.66368 0.67257 0.67900 0.69016 Alpha virt. eigenvalues -- 0.69882 0.70559 0.71139 0.72373 0.73606 Alpha virt. eigenvalues -- 0.74089 0.74886 0.75701 0.76082 0.76892 Alpha virt. eigenvalues -- 0.77237 0.77747 0.78042 0.78783 0.79167 Alpha virt. eigenvalues -- 0.79813 0.80251 0.81978 0.82327 0.82635 Alpha virt. eigenvalues -- 0.82939 0.84014 0.84297 0.85144 0.85719 Alpha virt. eigenvalues -- 0.86492 0.86807 0.87715 0.87921 0.88605 Alpha virt. eigenvalues -- 0.89394 0.90165 0.90466 0.91303 0.92240 Alpha virt. eigenvalues -- 0.92509 0.93720 0.93779 0.94004 0.95350 Alpha virt. eigenvalues -- 0.95373 0.96213 0.96763 0.97155 0.97973 Alpha virt. eigenvalues -- 0.98382 0.99492 0.99813 1.00813 1.00929 Alpha virt. eigenvalues -- 1.01465 1.02107 1.02533 1.02947 1.03265 Alpha virt. eigenvalues -- 1.04523 1.05118 1.06176 1.06581 1.06967 Alpha virt. eigenvalues -- 1.07785 1.08645 1.09800 1.09956 1.10568 Alpha virt. eigenvalues -- 1.10629 1.12230 1.12897 1.13166 1.14327 Alpha virt. eigenvalues -- 1.14815 1.16321 1.16743 1.17722 1.17976 Alpha virt. eigenvalues -- 1.18792 1.19683 1.20241 1.20932 1.21586 Alpha virt. eigenvalues -- 1.22592 1.23540 1.24127 1.24466 1.25195 Alpha virt. eigenvalues -- 1.26078 1.26951 1.27573 1.28253 1.29182 Alpha virt. eigenvalues -- 1.29696 1.30768 1.32133 1.32975 1.33734 Alpha virt. eigenvalues -- 1.34239 1.34564 1.35059 1.36274 1.37498 Alpha virt. eigenvalues -- 1.38264 1.39866 1.40656 1.41978 1.43101 Alpha virt. eigenvalues -- 1.43715 1.44037 1.44394 1.45679 1.45817 Alpha virt. eigenvalues -- 1.46551 1.48340 1.49353 1.49620 1.50028 Alpha virt. eigenvalues -- 1.50609 1.51567 1.52504 1.53213 1.53995 Alpha virt. eigenvalues -- 1.54413 1.54875 1.55392 1.55868 1.57187 Alpha virt. eigenvalues -- 1.58248 1.59121 1.59816 1.59922 1.60498 Alpha virt. eigenvalues -- 1.60838 1.61908 1.62290 1.62474 1.62913 Alpha virt. eigenvalues -- 1.63731 1.64639 1.64972 1.66399 1.67153 Alpha virt. eigenvalues -- 1.68606 1.69787 1.70641 1.71060 1.72120 Alpha virt. eigenvalues -- 1.72566 1.73768 1.74449 1.75157 1.75486 Alpha virt. eigenvalues -- 1.76163 1.77737 1.78415 1.79726 1.80371 Alpha virt. eigenvalues -- 1.81227 1.83237 1.83399 1.83983 1.85256 Alpha virt. eigenvalues -- 1.85410 1.85814 1.86898 1.88404 1.88749 Alpha virt. eigenvalues -- 1.89941 1.90454 1.91359 1.92202 1.92876 Alpha virt. eigenvalues -- 1.95012 1.95445 1.96446 1.98375 1.99584 Alpha virt. eigenvalues -- 2.00604 2.01274 2.02356 2.03855 2.04921 Alpha virt. eigenvalues -- 2.05173 2.06626 2.07375 2.08401 2.09357 Alpha virt. eigenvalues -- 2.10899 2.11331 2.11784 2.12685 2.13216 Alpha virt. eigenvalues -- 2.14205 2.15163 2.15562 2.16681 2.17866 Alpha virt. eigenvalues -- 2.18402 2.19881 2.20498 2.22138 2.22808 Alpha virt. eigenvalues -- 2.24280 2.25191 2.26622 2.27329 2.28890 Alpha virt. eigenvalues -- 2.30411 2.31433 2.33034 2.33216 2.34019 Alpha virt. eigenvalues -- 2.35567 2.36819 2.38583 2.39588 2.40526 Alpha virt. eigenvalues -- 2.42433 2.44630 2.45516 2.46701 2.47388 Alpha virt. eigenvalues -- 2.49583 2.50818 2.53565 2.55088 2.55524 Alpha virt. eigenvalues -- 2.56914 2.58624 2.59836 2.60839 2.63932 Alpha virt. eigenvalues -- 2.65618 2.67374 2.69447 2.72045 2.74337 Alpha virt. eigenvalues -- 2.74754 2.76574 2.77019 2.77240 2.80110 Alpha virt. eigenvalues -- 2.80908 2.82828 2.85604 2.86685 2.90013 Alpha virt. eigenvalues -- 2.90254 2.93315 2.95361 2.97500 2.98746 Alpha virt. eigenvalues -- 3.00358 3.00995 3.04034 3.05823 3.07942 Alpha virt. eigenvalues -- 3.10506 3.12481 3.15858 3.18294 3.20036 Alpha virt. eigenvalues -- 3.22046 3.22933 3.25379 3.25636 3.27257 Alpha virt. eigenvalues -- 3.27587 3.28836 3.29839 3.30689 3.32469 Alpha virt. eigenvalues -- 3.35199 3.36017 3.37382 3.39864 3.41349 Alpha virt. eigenvalues -- 3.42252 3.43962 3.44587 3.46628 3.47154 Alpha virt. eigenvalues -- 3.48455 3.49298 3.50917 3.52225 3.53613 Alpha virt. eigenvalues -- 3.54885 3.56254 3.57563 3.58497 3.60156 Alpha virt. eigenvalues -- 3.61114 3.61343 3.62566 3.65765 3.66471 Alpha virt. eigenvalues -- 3.67432 3.68478 3.69608 3.71673 3.72799 Alpha virt. eigenvalues -- 3.73193 3.74482 3.75138 3.77091 3.78424 Alpha virt. eigenvalues -- 3.78632 3.79378 3.81662 3.83005 3.85271 Alpha virt. eigenvalues -- 3.86043 3.89107 3.90777 3.91875 3.93604 Alpha virt. eigenvalues -- 3.95027 3.95659 3.97191 3.97530 3.99950 Alpha virt. eigenvalues -- 4.01584 4.02955 4.03225 4.04630 4.04978 Alpha virt. eigenvalues -- 4.06029 4.07300 4.07564 4.09607 4.10396 Alpha virt. eigenvalues -- 4.12811 4.13060 4.14825 4.14914 4.17011 Alpha virt. eigenvalues -- 4.19155 4.20151 4.21167 4.21759 4.24277 Alpha virt. eigenvalues -- 4.25352 4.26435 4.30446 4.31126 4.32353 Alpha virt. eigenvalues -- 4.34110 4.35642 4.37623 4.38174 4.39146 Alpha virt. eigenvalues -- 4.40014 4.41428 4.44868 4.46030 4.47214 Alpha virt. eigenvalues -- 4.47681 4.49398 4.52635 4.55439 4.55594 Alpha virt. eigenvalues -- 4.58031 4.59048 4.60089 4.60899 4.61650 Alpha virt. eigenvalues -- 4.62789 4.63523 4.65775 4.67128 4.68401 Alpha virt. eigenvalues -- 4.69053 4.70706 4.73489 4.76290 4.78250 Alpha virt. eigenvalues -- 4.80491 4.82375 4.83169 4.85184 4.87452 Alpha virt. eigenvalues -- 4.88706 4.90218 4.92138 4.92548 4.93947 Alpha virt. eigenvalues -- 4.94774 4.98928 4.99952 5.00706 5.01870 Alpha virt. eigenvalues -- 5.04713 5.04908 5.05829 5.07125 5.07888 Alpha virt. eigenvalues -- 5.09227 5.12269 5.15510 5.16700 5.18051 Alpha virt. eigenvalues -- 5.18432 5.19393 5.20714 5.22174 5.23428 Alpha virt. eigenvalues -- 5.25197 5.26996 5.29258 5.30221 5.35165 Alpha virt. eigenvalues -- 5.36627 5.38152 5.42186 5.42629 5.44158 Alpha virt. eigenvalues -- 5.46425 5.49557 5.50728 5.53975 5.54264 Alpha virt. eigenvalues -- 5.58904 5.59379 5.61257 5.64261 5.66262 Alpha virt. eigenvalues -- 5.74557 5.76230 5.80756 5.83198 5.83797 Alpha virt. eigenvalues -- 5.87998 5.91290 5.92514 5.93765 5.95657 Alpha virt. eigenvalues -- 5.97391 5.98699 6.01180 6.03635 6.08180 Alpha virt. eigenvalues -- 6.16553 6.19634 6.22283 6.24046 6.25719 Alpha virt. eigenvalues -- 6.27332 6.32991 6.41035 6.41918 6.43921 Alpha virt. eigenvalues -- 6.45943 6.49340 6.50946 6.52145 6.53758 Alpha virt. eigenvalues -- 6.54137 6.58465 6.59180 6.60117 6.61959 Alpha virt. eigenvalues -- 6.66237 6.68600 6.70315 6.74739 6.75975 Alpha virt. eigenvalues -- 6.77299 6.78234 6.80469 6.88655 6.89487 Alpha virt. eigenvalues -- 6.91590 6.95471 6.96347 7.00604 7.01150 Alpha virt. eigenvalues -- 7.03792 7.08703 7.10805 7.11610 7.15562 Alpha virt. eigenvalues -- 7.17643 7.19679 7.24927 7.26112 7.32894 Alpha virt. eigenvalues -- 7.37754 7.43543 7.45283 7.62171 7.72649 Alpha virt. eigenvalues -- 7.78274 7.82401 7.90177 8.14273 8.27390 Alpha virt. eigenvalues -- 8.33246 13.28005 14.99133 15.28875 15.61740 Alpha virt. eigenvalues -- 17.20297 17.33004 17.58366 17.93233 18.67934 Beta occ. eigenvalues -- -19.37237 -19.32064 -19.31739 -19.31273 -10.36973 Beta occ. eigenvalues -- -10.35871 -10.30632 -10.30134 -10.28388 -1.27250 Beta occ. eigenvalues -- -1.22579 -1.02768 -0.96533 -0.88980 -0.84629 Beta occ. eigenvalues -- -0.79466 -0.72526 -0.68619 -0.63786 -0.60645 Beta occ. eigenvalues -- -0.59654 -0.56820 -0.55712 -0.54130 -0.51986 Beta occ. eigenvalues -- -0.50367 -0.49675 -0.48899 -0.47664 -0.46269 Beta occ. eigenvalues -- -0.44554 -0.43839 -0.43133 -0.38577 -0.37245 Beta occ. eigenvalues -- -0.35815 Beta virt. eigenvalues -- -0.04494 0.02652 0.03415 0.03834 0.04216 Beta virt. eigenvalues -- 0.05388 0.05577 0.05743 0.06010 0.06782 Beta virt. eigenvalues -- 0.07825 0.08244 0.09126 0.10214 0.10919 Beta virt. eigenvalues -- 0.11299 0.11474 0.11712 0.12068 0.12168 Beta virt. eigenvalues -- 0.12805 0.13313 0.13997 0.14407 0.14519 Beta virt. eigenvalues -- 0.15001 0.15163 0.15750 0.16214 0.16890 Beta virt. eigenvalues -- 0.17429 0.18302 0.19612 0.20002 0.20257 Beta virt. eigenvalues -- 0.20657 0.21124 0.21736 0.21971 0.22554 Beta virt. eigenvalues -- 0.23098 0.23334 0.23477 0.23909 0.24768 Beta virt. eigenvalues -- 0.25441 0.25933 0.26243 0.26477 0.26765 Beta virt. eigenvalues -- 0.27652 0.28061 0.28434 0.28851 0.29393 Beta virt. eigenvalues -- 0.30447 0.31195 0.31760 0.32249 0.32344 Beta virt. eigenvalues -- 0.32801 0.33137 0.33234 0.34821 0.35245 Beta virt. eigenvalues -- 0.36067 0.36255 0.36574 0.37010 0.37880 Beta virt. eigenvalues -- 0.38343 0.38544 0.38898 0.39367 0.39528 Beta virt. eigenvalues -- 0.40170 0.40447 0.40667 0.40916 0.41867 Beta virt. eigenvalues -- 0.42220 0.42663 0.43274 0.43719 0.44268 Beta virt. eigenvalues -- 0.44703 0.44804 0.45250 0.45551 0.46279 Beta virt. eigenvalues -- 0.46692 0.47051 0.47718 0.48622 0.49159 Beta virt. eigenvalues -- 0.50365 0.50862 0.51378 0.51466 0.51779 Beta virt. eigenvalues -- 0.52197 0.52866 0.53618 0.54238 0.54936 Beta virt. eigenvalues -- 0.55444 0.55568 0.56377 0.56649 0.57613 Beta virt. eigenvalues -- 0.58346 0.58945 0.59430 0.59495 0.60060 Beta virt. eigenvalues -- 0.60709 0.61312 0.61499 0.63053 0.63348 Beta virt. eigenvalues -- 0.64543 0.65463 0.66405 0.67308 0.67960 Beta virt. eigenvalues -- 0.69044 0.69915 0.70625 0.71162 0.72546 Beta virt. eigenvalues -- 0.73640 0.74210 0.74915 0.75799 0.76101 Beta virt. eigenvalues -- 0.77044 0.77294 0.77856 0.78074 0.78962 Beta virt. eigenvalues -- 0.79264 0.79891 0.80282 0.82013 0.82432 Beta virt. eigenvalues -- 0.82975 0.83198 0.84061 0.84455 0.85242 Beta virt. eigenvalues -- 0.85870 0.86564 0.86902 0.87827 0.87997 Beta virt. eigenvalues -- 0.88701 0.89408 0.90228 0.90533 0.91412 Beta virt. eigenvalues -- 0.92271 0.92510 0.93775 0.93844 0.94046 Beta virt. eigenvalues -- 0.95391 0.95424 0.96306 0.96808 0.97281 Beta virt. eigenvalues -- 0.98083 0.98424 0.99656 0.99955 1.00887 Beta virt. eigenvalues -- 1.00976 1.01563 1.02187 1.02619 1.03026 Beta virt. eigenvalues -- 1.03299 1.04542 1.05174 1.06193 1.06607 Beta virt. eigenvalues -- 1.07101 1.07812 1.08740 1.09895 1.10032 Beta virt. eigenvalues -- 1.10636 1.10662 1.12265 1.12909 1.13201 Beta virt. eigenvalues -- 1.14444 1.14873 1.16335 1.16812 1.17755 Beta virt. eigenvalues -- 1.18009 1.18829 1.19729 1.20277 1.20951 Beta virt. eigenvalues -- 1.21633 1.22694 1.23697 1.24158 1.24529 Beta virt. eigenvalues -- 1.25207 1.26123 1.26995 1.27643 1.28305 Beta virt. eigenvalues -- 1.29232 1.29935 1.30814 1.32167 1.33011 Beta virt. eigenvalues -- 1.33783 1.34294 1.34655 1.35288 1.36308 Beta virt. eigenvalues -- 1.37561 1.38342 1.39928 1.40728 1.42037 Beta virt. eigenvalues -- 1.43167 1.43865 1.44144 1.44391 1.45772 Beta virt. eigenvalues -- 1.45838 1.46684 1.48543 1.49400 1.49811 Beta virt. eigenvalues -- 1.50142 1.50647 1.51619 1.52588 1.53345 Beta virt. eigenvalues -- 1.54031 1.54458 1.54933 1.55411 1.55992 Beta virt. eigenvalues -- 1.57242 1.58282 1.59166 1.59900 1.60002 Beta virt. eigenvalues -- 1.60621 1.60853 1.61950 1.62334 1.62531 Beta virt. eigenvalues -- 1.62990 1.63795 1.64706 1.65057 1.66440 Beta virt. eigenvalues -- 1.67258 1.68658 1.69889 1.70680 1.71129 Beta virt. eigenvalues -- 1.72200 1.72628 1.73846 1.74516 1.75193 Beta virt. eigenvalues -- 1.75516 1.76279 1.77805 1.78429 1.79762 Beta virt. eigenvalues -- 1.80520 1.81294 1.83269 1.83492 1.84057 Beta virt. eigenvalues -- 1.85345 1.85502 1.85872 1.86957 1.88486 Beta virt. eigenvalues -- 1.88826 1.90041 1.90515 1.91515 1.92316 Beta virt. eigenvalues -- 1.92964 1.95123 1.95535 1.96630 1.98581 Beta virt. eigenvalues -- 1.99750 2.00845 2.01391 2.02766 2.03931 Beta virt. eigenvalues -- 2.05108 2.05640 2.06778 2.07881 2.08603 Beta virt. eigenvalues -- 2.09706 2.10979 2.11834 2.11903 2.12768 Beta virt. eigenvalues -- 2.13979 2.14330 2.15465 2.16003 2.17079 Beta virt. eigenvalues -- 2.18368 2.18595 2.20333 2.20850 2.22351 Beta virt. eigenvalues -- 2.23137 2.24666 2.25637 2.27073 2.27575 Beta virt. eigenvalues -- 2.29267 2.30731 2.31514 2.33302 2.33328 Beta virt. eigenvalues -- 2.34334 2.35984 2.37042 2.38851 2.39724 Beta virt. eigenvalues -- 2.40842 2.42707 2.44789 2.45679 2.47085 Beta virt. eigenvalues -- 2.47573 2.49807 2.50976 2.53661 2.55525 Beta virt. eigenvalues -- 2.55804 2.57154 2.58747 2.60224 2.61119 Beta virt. eigenvalues -- 2.64227 2.65830 2.67703 2.69667 2.72152 Beta virt. eigenvalues -- 2.74445 2.74865 2.76760 2.77370 2.77439 Beta virt. eigenvalues -- 2.80211 2.81215 2.83153 2.85722 2.87006 Beta virt. eigenvalues -- 2.90084 2.90554 2.93567 2.95458 2.97805 Beta virt. eigenvalues -- 2.99195 3.00502 3.01269 3.04200 3.05988 Beta virt. eigenvalues -- 3.08479 3.10670 3.12545 3.15969 3.18336 Beta virt. eigenvalues -- 3.20094 3.22223 3.23183 3.25481 3.25752 Beta virt. eigenvalues -- 3.27663 3.28115 3.28911 3.30064 3.30844 Beta virt. eigenvalues -- 3.33054 3.35386 3.36268 3.37702 3.39951 Beta virt. eigenvalues -- 3.41590 3.42349 3.44067 3.44723 3.46660 Beta virt. eigenvalues -- 3.47234 3.48530 3.49374 3.50976 3.52301 Beta virt. eigenvalues -- 3.53634 3.54920 3.56299 3.57611 3.58545 Beta virt. eigenvalues -- 3.60223 3.61243 3.61418 3.62600 3.65828 Beta virt. eigenvalues -- 3.66527 3.67464 3.68511 3.69629 3.71706 Beta virt. eigenvalues -- 3.72825 3.73230 3.74515 3.75193 3.77142 Beta virt. eigenvalues -- 3.78466 3.78650 3.79404 3.81720 3.83043 Beta virt. eigenvalues -- 3.85381 3.86095 3.89163 3.90803 3.91928 Beta virt. eigenvalues -- 3.93647 3.95140 3.95717 3.97242 3.97643 Beta virt. eigenvalues -- 4.00245 4.01633 4.03068 4.03275 4.04736 Beta virt. eigenvalues -- 4.05036 4.06084 4.07342 4.07756 4.09681 Beta virt. eigenvalues -- 4.10562 4.12861 4.13205 4.14899 4.14957 Beta virt. eigenvalues -- 4.17079 4.19277 4.20219 4.21297 4.21940 Beta virt. eigenvalues -- 4.24365 4.25423 4.26581 4.30486 4.31969 Beta virt. eigenvalues -- 4.32461 4.34281 4.36077 4.37680 4.38725 Beta virt. eigenvalues -- 4.39312 4.40589 4.41522 4.45677 4.46170 Beta virt. eigenvalues -- 4.47265 4.47853 4.49452 4.53001 4.55705 Beta virt. eigenvalues -- 4.56222 4.58329 4.59087 4.60398 4.61193 Beta virt. eigenvalues -- 4.62048 4.62908 4.63634 4.65926 4.67185 Beta virt. eigenvalues -- 4.68661 4.69126 4.70857 4.74222 4.76369 Beta virt. eigenvalues -- 4.78370 4.80632 4.82495 4.83345 4.85808 Beta virt. eigenvalues -- 4.87493 4.88949 4.90275 4.92215 4.92834 Beta virt. eigenvalues -- 4.93967 4.94828 4.99030 5.00186 5.00770 Beta virt. eigenvalues -- 5.01941 5.04751 5.04973 5.05900 5.07208 Beta virt. eigenvalues -- 5.07913 5.09302 5.12296 5.15614 5.16787 Beta virt. eigenvalues -- 5.18068 5.18464 5.19433 5.20762 5.22241 Beta virt. eigenvalues -- 5.23473 5.25245 5.27036 5.29306 5.30269 Beta virt. eigenvalues -- 5.35197 5.36687 5.38199 5.42200 5.42658 Beta virt. eigenvalues -- 5.44182 5.46500 5.49614 5.50855 5.54003 Beta virt. eigenvalues -- 5.54319 5.58941 5.59548 5.61372 5.64317 Beta virt. eigenvalues -- 5.66338 5.74593 5.76345 5.81128 5.83881 Beta virt. eigenvalues -- 5.84196 5.88350 5.91396 5.92801 5.94168 Beta virt. eigenvalues -- 5.95975 5.98135 5.99323 6.01454 6.03901 Beta virt. eigenvalues -- 6.08966 6.16888 6.22822 6.23776 6.24936 Beta virt. eigenvalues -- 6.28040 6.30292 6.33449 6.41245 6.43122 Beta virt. eigenvalues -- 6.45021 6.46857 6.49477 6.52220 6.52425 Beta virt. eigenvalues -- 6.54684 6.54908 6.58650 6.59862 6.61348 Beta virt. eigenvalues -- 6.62943 6.66604 6.69846 6.71902 6.75716 Beta virt. eigenvalues -- 6.76798 6.80199 6.82374 6.82757 6.89238 Beta virt. eigenvalues -- 6.89912 6.92424 6.96110 6.97891 7.01090 Beta virt. eigenvalues -- 7.02786 7.05125 7.09342 7.12365 7.13961 Beta virt. eigenvalues -- 7.16865 7.18721 7.20921 7.26120 7.27709 Beta virt. eigenvalues -- 7.33575 7.38969 7.43717 7.47910 7.62235 Beta virt. eigenvalues -- 7.72746 7.78746 7.82927 7.91357 8.14305 Beta virt. eigenvalues -- 8.28190 8.33446 13.30954 14.99663 15.29610 Beta virt. eigenvalues -- 15.61798 17.20300 17.32996 17.58398 17.93243 Beta virt. eigenvalues -- 18.67940 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.114539 0.371554 0.343245 0.465886 -0.163295 -0.104338 2 H 0.371554 0.379091 -0.011665 0.001731 0.006591 -0.004713 3 H 0.343245 -0.011665 0.362347 -0.010572 -0.010667 0.001026 4 H 0.465886 0.001731 -0.010572 0.433488 -0.026281 -0.034512 5 C -0.163295 0.006591 -0.010667 -0.026281 6.021816 0.293820 6 H -0.104338 -0.004713 0.001026 -0.034512 0.293820 0.602033 7 C -0.013050 -0.048469 0.016037 -0.017326 -0.167949 -0.081151 8 H 0.022988 0.004655 0.004370 -0.003273 -0.101981 -0.022053 9 C -0.026344 -0.003727 0.008503 -0.001895 -0.020338 0.014083 10 H -0.010311 -0.001641 -0.003568 -0.001331 -0.054461 -0.001171 11 H 0.000313 0.000647 0.002368 0.000364 0.008602 -0.004783 12 C -0.005518 0.000127 -0.001195 0.000265 -0.011314 0.000159 13 H 0.000787 0.000179 -0.000256 0.000212 0.007409 0.000781 14 H -0.000676 -0.000146 -0.000269 0.000001 -0.003159 -0.000369 15 H -0.000131 -0.000015 -0.000069 -0.000013 0.004063 -0.000007 16 O 0.012844 0.003540 -0.003197 0.019189 0.021937 -0.122881 17 O -0.016783 -0.002571 -0.000271 -0.004546 -0.060010 0.007867 18 H 0.011311 0.001006 0.000787 0.000631 -0.020823 -0.001157 19 O 0.013726 0.016406 -0.003594 0.005002 0.045410 0.013815 20 O -0.012123 -0.001849 0.000666 -0.001225 -0.016016 -0.001483 7 8 9 10 11 12 1 C -0.013050 0.022988 -0.026344 -0.010311 0.000313 -0.005518 2 H -0.048469 0.004655 -0.003727 -0.001641 0.000647 0.000127 3 H 0.016037 0.004370 0.008503 -0.003568 0.002368 -0.001195 4 H -0.017326 -0.003273 -0.001895 -0.001331 0.000364 0.000265 5 C -0.167949 -0.101981 -0.020338 -0.054461 0.008602 -0.011314 6 H -0.081151 -0.022053 0.014083 -0.001171 -0.004783 0.000159 7 C 5.653805 0.297257 -0.125003 -0.026783 -0.065896 0.051346 8 H 0.297257 0.631263 -0.079891 -0.005648 0.007247 -0.027540 9 C -0.125003 -0.079891 5.924862 0.437387 0.426464 -0.033010 10 H -0.026783 -0.005648 0.437387 0.501148 -0.045403 -0.029810 11 H -0.065896 0.007247 0.426464 -0.045403 0.399408 -0.023413 12 C 0.051346 -0.027540 -0.033010 -0.029810 -0.023413 5.939389 13 H 0.000666 -0.015412 0.002989 0.000029 -0.006966 0.388375 14 H -0.001994 -0.001915 -0.036358 0.002213 -0.006064 0.432721 15 H -0.019537 -0.005922 0.019924 -0.002808 -0.000612 0.365924 16 O -0.001465 0.009991 0.006305 0.008333 -0.001701 -0.000737 17 O 0.071993 -0.036462 -0.018594 -0.000651 -0.003126 0.002487 18 H 0.001571 -0.004654 -0.001670 -0.001741 0.000179 0.000180 19 O -0.170845 -0.111845 0.096772 0.019954 0.001684 -0.007514 20 O -0.062453 -0.001958 -0.006762 -0.007141 0.002953 0.005168 13 14 15 16 17 18 1 C 0.000787 -0.000676 -0.000131 0.012844 -0.016783 0.011311 2 H 0.000179 -0.000146 -0.000015 0.003540 -0.002571 0.001006 3 H -0.000256 -0.000269 -0.000069 -0.003197 -0.000271 0.000787 4 H 0.000212 0.000001 -0.000013 0.019189 -0.004546 0.000631 5 C 0.007409 -0.003159 0.004063 0.021937 -0.060010 -0.020823 6 H 0.000781 -0.000369 -0.000007 -0.122881 0.007867 -0.001157 7 C 0.000666 -0.001994 -0.019537 -0.001465 0.071993 0.001571 8 H -0.015412 -0.001915 -0.005922 0.009991 -0.036462 -0.004654 9 C 0.002989 -0.036358 0.019924 0.006305 -0.018594 -0.001670 10 H 0.000029 0.002213 -0.002808 0.008333 -0.000651 -0.001741 11 H -0.006966 -0.006064 -0.000612 -0.001701 -0.003126 0.000179 12 C 0.388375 0.432721 0.365924 -0.000737 0.002487 0.000180 13 H 0.356858 0.001908 0.014106 -0.000630 0.000477 -0.000181 14 H 0.001908 0.363471 -0.011466 -0.000132 0.000262 -0.000010 15 H 0.014106 -0.011466 0.347443 0.000190 0.000109 0.000331 16 O -0.000630 -0.000132 0.000190 8.582806 -0.241239 0.003851 17 O 0.000477 0.000262 0.000109 -0.241239 8.667529 0.005758 18 H -0.000181 -0.000010 0.000331 0.003851 0.005758 0.550238 19 O -0.001371 0.004638 -0.011820 -0.028768 -0.003956 0.043570 20 O -0.002688 -0.000566 0.003702 -0.003364 0.003259 0.185595 19 20 1 C 0.013726 -0.012123 2 H 0.016406 -0.001849 3 H -0.003594 0.000666 4 H 0.005002 -0.001225 5 C 0.045410 -0.016016 6 H 0.013815 -0.001483 7 C -0.170845 -0.062453 8 H -0.111845 -0.001958 9 C 0.096772 -0.006762 10 H 0.019954 -0.007141 11 H 0.001684 0.002953 12 C -0.007514 0.005168 13 H -0.001371 -0.002688 14 H 0.004638 -0.000566 15 H -0.011820 0.003702 16 O -0.028768 -0.003364 17 O -0.003956 0.003259 18 H 0.043570 0.185595 19 O 8.761013 -0.161959 20 O -0.161959 8.461882 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.005372 -0.003096 -0.000786 0.004925 -0.003345 -0.004244 2 H -0.003096 0.001029 0.005040 -0.007631 0.003579 0.002251 3 H -0.000786 0.005040 -0.001424 -0.003738 0.003545 0.001761 4 H 0.004925 -0.007631 -0.003738 0.019050 -0.015888 -0.006683 5 C -0.003345 0.003579 0.003545 -0.015888 -0.023651 0.009389 6 H -0.004244 0.002251 0.001761 -0.006683 0.009389 0.029472 7 C 0.006047 -0.002554 -0.007495 0.008689 0.009792 -0.026836 8 H 0.001622 0.001227 0.001358 -0.001779 0.011007 0.009023 9 C -0.005179 0.000384 0.001017 -0.001559 -0.003791 0.001105 10 H -0.000260 -0.000137 0.000294 -0.000138 -0.000401 0.000842 11 H -0.001126 0.000046 0.000239 -0.000442 0.001249 0.000095 12 C -0.000416 -0.000351 -0.000568 0.000484 -0.001387 -0.001266 13 H -0.000158 -0.000036 -0.000102 0.000057 -0.000130 -0.000141 14 H -0.000107 -0.000027 -0.000076 0.000036 -0.000509 -0.000102 15 H -0.000208 -0.000042 -0.000068 0.000017 -0.000136 -0.000018 16 O 0.007747 -0.001644 -0.000221 0.009757 -0.019113 -0.012160 17 O -0.004292 -0.000067 0.000048 -0.001800 0.001245 0.001876 18 H 0.000133 0.000113 -0.000065 0.000101 0.000134 -0.000143 19 O 0.000937 0.001709 0.001166 -0.001748 0.000329 0.002245 20 O 0.000041 -0.000182 0.000110 0.000092 -0.001558 -0.000511 7 8 9 10 11 12 1 C 0.006047 0.001622 -0.005179 -0.000260 -0.001126 -0.000416 2 H -0.002554 0.001227 0.000384 -0.000137 0.000046 -0.000351 3 H -0.007495 0.001358 0.001017 0.000294 0.000239 -0.000568 4 H 0.008689 -0.001779 -0.001559 -0.000138 -0.000442 0.000484 5 C 0.009792 0.011007 -0.003791 -0.000401 0.001249 -0.001387 6 H -0.026836 0.009023 0.001105 0.000842 0.000095 -0.001266 7 C 0.104195 -0.057258 -0.005505 -0.005819 0.002260 0.005024 8 H -0.057258 0.050920 -0.015329 0.000966 -0.001002 -0.009703 9 C -0.005505 -0.015329 0.020715 0.004934 -0.003035 0.004642 10 H -0.005819 0.000966 0.004934 0.001363 -0.000389 -0.000820 11 H 0.002260 -0.001002 -0.003035 -0.000389 0.000805 0.000544 12 C 0.005024 -0.009703 0.004642 -0.000820 0.000544 0.004110 13 H -0.000106 -0.002405 0.001506 -0.000462 0.000516 0.000968 14 H 0.000183 -0.001506 -0.000365 -0.000021 0.000234 0.000734 15 H -0.001405 -0.002153 0.002572 -0.000217 0.000210 0.000694 16 O -0.012579 0.014985 0.001897 0.000057 -0.000301 -0.001122 17 O 0.019946 -0.012647 0.000420 -0.000055 0.000348 0.001065 18 H 0.000553 -0.000536 0.000029 0.000002 0.000000 0.000130 19 O -0.016196 0.011246 -0.002768 0.000770 -0.000051 -0.002361 20 O 0.001552 -0.001700 0.000735 0.000091 -0.000027 -0.000116 13 14 15 16 17 18 1 C -0.000158 -0.000107 -0.000208 0.007747 -0.004292 0.000133 2 H -0.000036 -0.000027 -0.000042 -0.001644 -0.000067 0.000113 3 H -0.000102 -0.000076 -0.000068 -0.000221 0.000048 -0.000065 4 H 0.000057 0.000036 0.000017 0.009757 -0.001800 0.000101 5 C -0.000130 -0.000509 -0.000136 -0.019113 0.001245 0.000134 6 H -0.000141 -0.000102 -0.000018 -0.012160 0.001876 -0.000143 7 C -0.000106 0.000183 -0.001405 -0.012579 0.019946 0.000553 8 H -0.002405 -0.001506 -0.002153 0.014985 -0.012647 -0.000536 9 C 0.001506 -0.000365 0.002572 0.001897 0.000420 0.000029 10 H -0.000462 -0.000021 -0.000217 0.000057 -0.000055 0.000002 11 H 0.000516 0.000234 0.000210 -0.000301 0.000348 0.000000 12 C 0.000968 0.000734 0.000694 -0.001122 0.001065 0.000130 13 H -0.000020 0.000695 0.000017 -0.000293 0.000203 0.000021 14 H 0.000695 0.000958 0.000630 -0.000053 0.000062 0.000013 15 H 0.000017 0.000630 0.000764 -0.000190 0.000098 0.000031 16 O -0.000293 -0.000053 -0.000190 0.434241 -0.155430 0.000087 17 O 0.000203 0.000062 0.000098 -0.155430 0.873103 0.000026 18 H 0.000021 0.000013 0.000031 0.000087 0.000026 -0.000941 19 O -0.000451 -0.000579 -0.000724 0.005427 -0.003355 -0.000414 20 O -0.000025 0.000003 -0.000057 -0.000872 0.001907 0.000127 19 20 1 C 0.000937 0.000041 2 H 0.001709 -0.000182 3 H 0.001166 0.000110 4 H -0.001748 0.000092 5 C 0.000329 -0.001558 6 H 0.002245 -0.000511 7 C -0.016196 0.001552 8 H 0.011246 -0.001700 9 C -0.002768 0.000735 10 H 0.000770 0.000091 11 H -0.000051 -0.000027 12 C -0.002361 -0.000116 13 H -0.000451 -0.000025 14 H -0.000579 0.000003 15 H -0.000724 -0.000057 16 O 0.005427 -0.000872 17 O -0.003355 0.001907 18 H -0.000414 0.000127 19 O 0.006818 -0.000807 20 O -0.000807 0.004330 Mulliken charges and spin densities: 1 2 1 C -1.004623 0.003606 2 H 0.289268 -0.000387 3 H 0.305975 0.000035 4 H 0.174207 0.001799 5 C 0.246645 -0.029638 6 H 0.445035 0.005956 7 C 0.709245 0.022487 8 H 0.440784 -0.003664 9 C -0.583699 0.002423 10 H 0.223404 0.000600 11 H 0.307735 0.000174 12 C -1.046090 0.000286 13 H 0.252729 -0.000345 14 H 0.257911 0.000205 15 H 0.296606 -0.000185 16 O -0.264874 0.270220 17 O -0.371533 0.722700 18 H 0.225231 -0.000599 19 O -0.520319 0.001194 20 O -0.383636 0.003134 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.235173 0.005053 5 C 0.691680 -0.023682 7 C 1.150029 0.018823 9 C -0.052560 0.003196 12 C -0.238844 -0.000040 16 O -0.264874 0.270220 17 O -0.371533 0.722700 19 O -0.520319 0.001194 20 O -0.158406 0.002535 Electronic spatial extent (au): = 1369.6606 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.9132 Y= -3.1016 Z= -0.1938 Tot= 3.2391 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.8987 YY= -54.8351 ZZ= -56.0595 XY= -0.8062 XZ= 5.2447 YZ= 0.2134 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9676 YY= 1.0960 ZZ= -0.1284 XY= -0.8062 XZ= 5.2447 YZ= 0.2134 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.1026 YYY= 1.5929 ZZZ= -2.3427 XYY= -11.4944 XXY= -0.0884 XXZ= -8.0260 XZZ= -3.7280 YZZ= 1.5901 YYZ= 0.0873 XYZ= 5.3935 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1007.7128 YYYY= -476.6391 ZZZZ= -280.8748 XXXY= 1.3996 XXXZ= 1.8627 YYYX= -13.1151 YYYZ= -3.3247 ZZZX= -3.7356 ZZZY= -5.5710 XXYY= -228.8739 XXZZ= -217.6358 YYZZ= -122.3932 XXYZ= -9.8371 YYXZ= 2.8404 ZZXY= -2.0811 N-N= 5.039167204888D+02 E-N=-2.174387749473D+03 KE= 4.946846588618D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.00097 1.09397 0.39036 0.36491 2 H(1) -0.00012 -0.54659 -0.19504 -0.18232 3 H(1) -0.00023 -1.01730 -0.36300 -0.33933 4 H(1) -0.00008 -0.34432 -0.12286 -0.11485 5 C(13) -0.00973 -10.93711 -3.90263 -3.64823 6 H(1) 0.00217 9.71626 3.46700 3.24100 7 C(13) 0.00428 4.81640 1.71861 1.60658 8 H(1) -0.00023 -1.01600 -0.36253 -0.33890 9 C(13) -0.00025 -0.28001 -0.09992 -0.09340 10 H(1) 0.00006 0.25080 0.08949 0.08366 11 H(1) -0.00002 -0.08813 -0.03145 -0.02940 12 C(13) 0.00074 0.82723 0.29518 0.27593 13 H(1) -0.00001 -0.04614 -0.01646 -0.01539 14 H(1) 0.00012 0.52173 0.18617 0.17403 15 H(1) -0.00001 -0.03852 -0.01375 -0.01285 16 O(17) 0.04053 -24.57074 -8.76745 -8.19592 17 O(17) 0.03744 -22.69714 -8.09890 -7.57095 18 H(1) -0.00016 -0.69402 -0.24764 -0.23150 19 O(17) 0.00023 -0.14020 -0.05003 -0.04676 20 O(17) -0.00097 0.58623 0.20918 0.19554 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.002607 0.000354 0.002253 2 Atom -0.002214 -0.001545 0.003759 3 Atom -0.000587 0.001357 -0.000769 4 Atom -0.004484 0.004588 -0.000104 5 Atom 0.007799 -0.001159 -0.006640 6 Atom 0.000985 0.007603 -0.008588 7 Atom 0.019029 -0.005091 -0.013937 8 Atom 0.013416 -0.007583 -0.005833 9 Atom 0.004219 -0.001993 -0.002226 10 Atom 0.001790 -0.000810 -0.000980 11 Atom 0.002346 -0.000540 -0.001805 12 Atom 0.003055 -0.001469 -0.001586 13 Atom 0.002085 -0.001139 -0.000946 14 Atom 0.001254 -0.000554 -0.000700 15 Atom 0.001750 -0.000881 -0.000869 16 Atom 0.102815 0.686022 -0.788837 17 Atom 0.222357 1.247255 -1.469612 18 Atom -0.003620 0.001760 0.001860 19 Atom 0.004527 -0.004226 -0.000300 20 Atom 0.002839 0.003141 -0.005980 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.004743 -0.005670 0.006689 2 Atom -0.001745 -0.003579 0.003957 3 Atom -0.002585 -0.001686 0.002276 4 Atom -0.000646 -0.000545 0.006625 5 Atom -0.010536 -0.002601 0.005995 6 Atom -0.014189 0.001688 -0.000904 7 Atom 0.013205 0.003847 0.005765 8 Atom 0.001342 -0.000198 0.001578 9 Atom -0.002269 0.000010 0.000027 10 Atom -0.001481 -0.001329 0.000668 11 Atom -0.002249 0.000186 -0.000194 12 Atom 0.000376 0.000127 0.000112 13 Atom 0.000075 0.000496 0.000121 14 Atom -0.000367 -0.000080 0.000029 15 Atom 0.000322 -0.000540 -0.000108 16 Atom 1.088169 -0.183379 -0.248898 17 Atom 2.201971 -0.349342 -0.463757 18 Atom 0.005571 -0.005303 -0.008346 19 Atom 0.002565 -0.001084 0.002107 20 Atom 0.011920 -0.000006 -0.000487 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0064 -0.859 -0.307 -0.287 0.8834 0.2012 0.4232 1 C(13) Bbb -0.0054 -0.730 -0.260 -0.243 0.1101 0.7887 -0.6048 Bcc 0.0118 1.589 0.567 0.530 -0.4555 0.5809 0.6746 Baa -0.0039 -2.088 -0.745 -0.697 0.8212 -0.2510 0.5124 2 H(1) Bbb -0.0036 -1.914 -0.683 -0.638 0.4265 0.8666 -0.2591 Bcc 0.0075 4.002 1.428 1.335 -0.3791 0.4313 0.8187 Baa -0.0024 -1.290 -0.460 -0.430 0.8517 0.3463 0.3932 3 H(1) Bbb -0.0022 -1.181 -0.422 -0.394 -0.1241 -0.5957 0.7935 Bcc 0.0046 2.471 0.882 0.824 -0.5091 0.7247 0.4644 Baa -0.0048 -2.564 -0.915 -0.855 0.2585 -0.5448 0.7977 4 H(1) Bbb -0.0045 -2.410 -0.860 -0.804 0.9641 0.1976 -0.1775 Bcc 0.0093 4.973 1.775 1.659 -0.0609 0.8149 0.5763 Baa -0.0115 -1.546 -0.552 -0.516 -0.2769 -0.6763 0.6826 5 C(13) Bbb -0.0046 -0.616 -0.220 -0.206 0.5471 0.4731 0.6906 Bcc 0.0161 2.163 0.772 0.721 0.7899 -0.5647 -0.2390 Baa -0.0106 -5.646 -2.015 -1.883 0.7403 0.5591 -0.3733 6 H(1) Bbb -0.0084 -4.479 -1.598 -1.494 0.2558 0.2792 0.9255 Bcc 0.0190 10.124 3.613 3.377 -0.6217 0.7807 -0.0637 Baa -0.0170 -2.284 -0.815 -0.762 0.1002 -0.5206 0.8479 7 C(13) Bbb -0.0087 -1.167 -0.417 -0.389 -0.4266 0.7474 0.5093 Bcc 0.0257 3.452 1.232 1.151 0.8989 0.4128 0.1472 Baa -0.0086 -4.580 -1.634 -1.528 -0.0572 0.8643 -0.4997 8 H(1) Bbb -0.0049 -2.624 -0.936 -0.875 -0.0272 0.4990 0.8662 Bcc 0.0135 7.204 2.571 2.403 0.9980 0.0631 -0.0051 Baa -0.0027 -0.367 -0.131 -0.122 0.3098 0.9492 -0.0556 9 C(13) Bbb -0.0022 -0.299 -0.107 -0.100 0.0171 0.0529 0.9985 Bcc 0.0050 0.666 0.237 0.222 0.9507 -0.3103 0.0001 Baa -0.0016 -0.837 -0.299 -0.279 0.0441 -0.6099 0.7912 10 H(1) Bbb -0.0014 -0.771 -0.275 -0.257 0.5219 0.6894 0.5023 Bcc 0.0030 1.608 0.574 0.536 0.8518 -0.3908 -0.3487 Baa -0.0019 -1.002 -0.358 -0.334 0.2541 0.5434 0.8001 11 H(1) Bbb -0.0017 -0.912 -0.325 -0.304 0.4096 0.6889 -0.5980 Bcc 0.0036 1.914 0.683 0.638 0.8762 -0.4796 0.0475 Baa -0.0017 -0.222 -0.079 -0.074 0.0209 -0.5445 0.8385 12 C(13) Bbb -0.0014 -0.192 -0.069 -0.064 -0.0853 0.8347 0.5441 Bcc 0.0031 0.415 0.148 0.138 0.9961 0.0829 0.0290 Baa -0.0012 -0.643 -0.230 -0.215 0.0572 0.8587 -0.5093 13 H(1) Bbb -0.0010 -0.513 -0.183 -0.171 -0.1504 0.5117 0.8459 Bcc 0.0022 1.156 0.413 0.386 0.9870 0.0282 0.1584 Baa -0.0007 -0.376 -0.134 -0.126 0.0079 -0.1721 0.9850 14 H(1) Bbb -0.0006 -0.333 -0.119 -0.111 0.1958 0.9663 0.1673 Bcc 0.0013 0.709 0.253 0.237 0.9806 -0.1916 -0.0413 Baa -0.0010 -0.533 -0.190 -0.178 0.1150 0.4777 0.8709 15 H(1) Bbb -0.0009 -0.479 -0.171 -0.160 -0.1977 0.8702 -0.4512 Bcc 0.0019 1.013 0.361 0.338 0.9735 0.1203 -0.1946 Baa -0.8299 60.047 21.426 20.030 0.0307 0.1404 0.9896 16 O(17) Bbb -0.7318 52.951 18.894 17.663 0.7969 -0.6010 0.0605 Bcc 1.5616 -112.998 -40.321 -37.692 0.6033 0.7868 -0.1304 Baa -1.5521 112.307 40.074 37.462 -0.3154 0.3913 0.8645 17 O(17) Bbb -1.5178 109.824 39.188 36.633 0.7214 -0.4930 0.4863 Bcc 3.0698 -222.131 -79.262 -74.095 0.6165 0.7771 -0.1268 Baa -0.0071 -3.798 -1.355 -1.267 0.8666 -0.4964 0.0503 18 H(1) Bbb -0.0065 -3.453 -1.232 -1.152 0.2874 0.5791 0.7629 Bcc 0.0136 7.252 2.588 2.419 0.4079 0.6467 -0.6445 Baa -0.0059 0.426 0.152 0.142 -0.2583 0.8863 -0.3844 19 O(17) Bbb 0.0006 -0.045 -0.016 -0.015 -0.0056 0.3965 0.9180 Bcc 0.0053 -0.381 -0.136 -0.127 0.9661 0.2393 -0.0975 Baa -0.0090 0.649 0.232 0.216 0.7059 -0.6993 -0.1126 20 O(17) Bbb -0.0059 0.430 0.154 0.144 0.0918 -0.0672 0.9935 Bcc 0.0149 -1.079 -0.385 -0.360 0.7023 0.7116 -0.0168 --------------------------------------------------------------------------------- Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000653379 0.000478109 0.000857378 2 1 -0.000053647 -0.001370305 0.003411991 3 1 -0.002326387 0.002976719 0.000557229 4 1 0.003549578 0.002063421 0.000400631 5 6 -0.003510842 0.004229623 -0.000025897 6 1 0.000805198 0.001416867 -0.002809058 7 6 0.000667312 0.001889098 -0.004974179 8 1 0.000026288 -0.002169947 -0.002183410 9 6 -0.001063260 0.000744769 0.000605324 10 1 -0.000952732 0.001919032 0.002982523 11 1 0.000232854 0.003074237 -0.002691035 12 6 -0.000708709 -0.000542590 -0.000066266 13 1 -0.000186441 -0.001796989 -0.003714222 14 1 -0.003643190 0.002233714 -0.000127898 15 1 -0.000940782 -0.002874165 0.002335170 16 8 0.001474488 0.001611265 0.017408355 17 8 0.005967024 -0.007496764 -0.019059467 18 1 0.011208470 0.002124110 0.003186118 19 8 -0.008073500 0.008444529 0.009021505 20 8 -0.003125099 -0.016954734 -0.005114793 ------------------------------------------------------------------- Cartesian Forces: Max 0.019059467 RMS 0.005248787 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021273753 RMS 0.003901577 Search for a local minimum. Step number 1 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00310 0.00332 0.00491 0.00613 Eigenvalues --- 0.00647 0.01212 0.03490 0.03736 0.04159 Eigenvalues --- 0.04777 0.04799 0.04866 0.05498 0.05547 Eigenvalues --- 0.05624 0.05786 0.07414 0.07958 0.08333 Eigenvalues --- 0.12205 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16676 0.17061 Eigenvalues --- 0.19226 0.19701 0.21914 0.25000 0.25000 Eigenvalues --- 0.28470 0.29018 0.29164 0.30289 0.33818 Eigenvalues --- 0.33971 0.34032 0.34112 0.34139 0.34273 Eigenvalues --- 0.34297 0.34309 0.34310 0.34344 0.34689 Eigenvalues --- 0.38048 0.40105 0.51950 0.60866 RFO step: Lambda=-3.64235951D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03258429 RMS(Int)= 0.00028139 Iteration 2 RMS(Cart)= 0.00029515 RMS(Int)= 0.00001232 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00001232 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06753 -0.00360 0.00000 -0.01037 -0.01037 2.05716 R2 2.06871 -0.00376 0.00000 -0.01085 -0.01085 2.05787 R3 2.06812 -0.00410 0.00000 -0.01181 -0.01181 2.05631 R4 2.87390 -0.00682 0.00000 -0.02224 -0.02224 2.85167 R5 2.06832 -0.00318 0.00000 -0.00917 -0.00917 2.05916 R6 2.91122 -0.00764 0.00000 -0.02650 -0.02650 2.88473 R7 2.79483 -0.00950 0.00000 -0.02710 -0.02710 2.76773 R8 2.07141 -0.00305 0.00000 -0.00884 -0.00884 2.06257 R9 2.89966 -0.00761 0.00000 -0.02590 -0.02590 2.87376 R10 2.71410 -0.00945 0.00000 -0.02335 -0.02335 2.69076 R11 2.07379 -0.00363 0.00000 -0.01056 -0.01056 2.06323 R12 2.07639 -0.00408 0.00000 -0.01193 -0.01193 2.06445 R13 2.89661 -0.00640 0.00000 -0.02169 -0.02169 2.87492 R14 2.07275 -0.00409 0.00000 -0.01189 -0.01189 2.06086 R15 2.07096 -0.00427 0.00000 -0.01237 -0.01237 2.05860 R16 2.06811 -0.00379 0.00000 -0.01093 -0.01093 2.05717 R17 2.50262 -0.02127 0.00000 -0.03474 -0.03474 2.46787 R18 1.84647 -0.01183 0.00000 -0.02262 -0.02262 1.82385 R19 2.74295 -0.01698 0.00000 -0.04421 -0.04421 2.69875 A1 1.88920 0.00066 0.00000 0.00279 0.00277 1.89197 A2 1.90305 0.00068 0.00000 0.00469 0.00469 1.90774 A3 1.93983 -0.00085 0.00000 -0.00554 -0.00556 1.93428 A4 1.88712 0.00062 0.00000 0.00450 0.00450 1.89162 A5 1.91780 -0.00071 0.00000 -0.00464 -0.00465 1.91315 A6 1.92567 -0.00033 0.00000 -0.00138 -0.00138 1.92429 A7 1.95392 0.00057 0.00000 0.00163 0.00157 1.95549 A8 2.01820 -0.00176 0.00000 -0.01151 -0.01153 2.00668 A9 1.84062 0.00057 0.00000 0.00312 0.00312 1.84374 A10 1.90868 0.00028 0.00000 -0.00155 -0.00159 1.90710 A11 1.83837 -0.00001 0.00000 0.00785 0.00784 1.84621 A12 1.89320 0.00053 0.00000 0.00262 0.00263 1.89583 A13 1.89188 0.00041 0.00000 0.00296 0.00297 1.89484 A14 1.96640 -0.00180 0.00000 -0.01222 -0.01224 1.95416 A15 1.93917 0.00058 0.00000 0.00045 0.00040 1.93956 A16 1.92307 0.00064 0.00000 0.00437 0.00437 1.92744 A17 1.88277 -0.00004 0.00000 0.00692 0.00691 1.88969 A18 1.85897 0.00028 0.00000 -0.00169 -0.00173 1.85725 A19 1.90171 -0.00001 0.00000 -0.00352 -0.00352 1.89818 A20 1.89013 0.00024 0.00000 0.00003 0.00004 1.89017 A21 1.96827 -0.00123 0.00000 -0.00664 -0.00665 1.96162 A22 1.86202 -0.00007 0.00000 0.00332 0.00330 1.86532 A23 1.91751 0.00060 0.00000 0.00315 0.00312 1.92064 A24 1.92094 0.00052 0.00000 0.00411 0.00410 1.92504 A25 1.94019 -0.00064 0.00000 -0.00420 -0.00421 1.93598 A26 1.93078 -0.00010 0.00000 0.00002 0.00002 1.93080 A27 1.93467 -0.00051 0.00000 -0.00350 -0.00351 1.93116 A28 1.88222 0.00047 0.00000 0.00359 0.00359 1.88580 A29 1.88588 0.00047 0.00000 0.00165 0.00164 1.88751 A30 1.88818 0.00038 0.00000 0.00285 0.00285 1.89103 A31 1.95997 -0.00372 0.00000 -0.01468 -0.01468 1.94529 A32 1.90860 -0.00219 0.00000 -0.00865 -0.00865 1.89995 A33 1.78028 -0.00084 0.00000 -0.00514 -0.00514 1.77513 D1 -3.13550 0.00046 0.00000 0.00603 0.00603 -3.12948 D2 -0.93386 -0.00014 0.00000 -0.00448 -0.00448 -0.93834 D3 1.15747 -0.00012 0.00000 -0.00579 -0.00580 1.15167 D4 -1.04481 0.00027 0.00000 0.00294 0.00295 -1.04186 D5 1.15683 -0.00033 0.00000 -0.00757 -0.00756 1.14927 D6 -3.03502 -0.00031 0.00000 -0.00888 -0.00888 -3.04390 D7 1.03439 0.00038 0.00000 0.00473 0.00473 1.03913 D8 -3.04715 -0.00022 0.00000 -0.00578 -0.00577 -3.05292 D9 -0.95582 -0.00020 0.00000 -0.00709 -0.00710 -0.96291 D10 3.02061 0.00038 0.00000 0.01306 0.01305 3.03367 D11 -1.12969 0.00030 0.00000 0.01266 0.01264 -1.11705 D12 0.95473 -0.00016 0.00000 0.00251 0.00251 0.95723 D13 -1.03813 -0.00002 0.00000 0.00461 0.00463 -1.03350 D14 1.09475 -0.00011 0.00000 0.00421 0.00421 1.09896 D15 -3.10401 -0.00057 0.00000 -0.00594 -0.00592 -3.10994 D16 0.95823 0.00040 0.00000 0.01450 0.01450 0.97273 D17 3.09111 0.00031 0.00000 0.01409 0.01409 3.10519 D18 -1.10766 -0.00015 0.00000 0.00395 0.00395 -1.10371 D19 2.72636 0.00121 0.00000 0.04712 0.04713 2.77349 D20 0.65721 0.00031 0.00000 0.04019 0.04019 0.69739 D21 -1.38482 -0.00026 0.00000 0.03669 0.03668 -1.34813 D22 1.22876 0.00004 0.00000 -0.00292 -0.00291 1.22585 D23 -0.79024 -0.00001 0.00000 -0.00498 -0.00497 -0.79521 D24 -2.92041 -0.00003 0.00000 -0.00587 -0.00585 -2.92626 D25 -2.93922 -0.00021 0.00000 -0.00436 -0.00437 -2.94360 D26 1.32496 -0.00025 0.00000 -0.00643 -0.00643 1.31852 D27 -0.80521 -0.00027 0.00000 -0.00732 -0.00731 -0.81253 D28 -0.90159 0.00023 0.00000 0.00514 0.00512 -0.89647 D29 -2.92060 0.00019 0.00000 0.00308 0.00307 -2.91753 D30 1.23242 0.00017 0.00000 0.00219 0.00219 1.23460 D31 1.55473 0.00091 0.00000 0.01284 0.01285 1.56758 D32 -0.51665 0.00010 0.00000 0.00470 0.00470 -0.51195 D33 -2.58096 -0.00077 0.00000 -0.00304 -0.00305 -2.58401 D34 1.08350 0.00000 0.00000 0.00046 0.00047 1.08396 D35 -3.10898 0.00010 0.00000 0.00223 0.00223 -3.10675 D36 -1.01441 0.00017 0.00000 0.00352 0.00352 -1.01089 D37 -3.07459 -0.00043 0.00000 -0.00634 -0.00635 -3.08094 D38 -0.98388 -0.00032 0.00000 -0.00458 -0.00459 -0.98847 D39 1.11069 -0.00025 0.00000 -0.00328 -0.00330 1.10740 D40 -1.02922 0.00016 0.00000 0.00202 0.00203 -1.02719 D41 1.06149 0.00026 0.00000 0.00378 0.00379 1.06528 D42 -3.12712 0.00034 0.00000 0.00508 0.00508 -3.12204 D43 -1.51358 0.00039 0.00000 0.03998 0.03998 -1.47359 Item Value Threshold Converged? Maximum Force 0.021274 0.000450 NO RMS Force 0.003902 0.000300 NO Maximum Displacement 0.103848 0.001800 NO RMS Displacement 0.032546 0.001200 NO Predicted change in Energy=-1.853901D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.926016 -1.714726 -1.060521 2 1 0 -0.842027 -1.115097 -1.965199 3 1 0 -0.136663 -2.464850 -1.070771 4 1 0 -1.886083 -2.226906 -1.056251 5 6 0 -0.788841 -0.851751 0.169783 6 1 0 -0.857855 -1.434593 1.087872 7 6 0 0.469364 0.011510 0.214508 8 1 0 0.409453 0.668324 1.084165 9 6 0 1.734819 -0.829952 0.270850 10 1 0 1.872608 -1.321859 -0.694083 11 1 0 1.588903 -1.619703 1.011441 12 6 0 2.965108 -0.004064 0.615507 13 1 0 2.868301 0.444756 1.604705 14 1 0 3.858565 -0.627313 0.613632 15 1 0 3.104667 0.797136 -0.108145 16 8 0 -1.959810 0.027986 0.167526 17 8 0 -2.203716 0.501712 1.359825 18 1 0 -1.001463 1.841293 -0.923079 19 8 0 0.577063 0.822532 -0.950866 20 8 0 -0.086492 2.064363 -0.711979 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088601 0.000000 3 H 1.088976 1.766175 0.000000 4 H 1.088151 1.775489 1.765587 0.000000 5 C 1.509037 2.151820 2.136913 2.144330 0.000000 6 H 2.167652 3.069784 2.498257 2.506447 1.089659 7 C 2.559820 2.782106 2.855095 3.489049 1.526532 8 H 3.473052 3.747721 3.841714 4.270038 2.140708 9 C 3.104098 3.423647 2.824055 4.101659 2.525777 10 H 2.849723 3.004618 2.342112 3.883044 2.837353 11 H 3.259889 3.876137 2.833277 4.088957 2.636627 12 C 4.569058 4.731672 4.303485 5.591946 3.874193 13 H 5.115040 5.379952 4.965257 6.068165 4.136981 14 H 5.184349 5.383667 4.709098 6.192591 4.673944 15 H 4.843850 4.762528 4.698236 5.911964 4.237390 16 O 2.369362 2.665444 3.327383 2.566633 1.464620 17 O 3.521817 3.940058 4.356718 3.658370 2.291274 18 H 3.559474 3.138737 4.394605 4.165397 2.914110 19 O 2.951094 2.607124 3.366105 3.921386 2.434085 20 O 3.886875 3.500051 4.543679 4.666052 3.126422 6 7 8 9 10 6 H 0.000000 7 C 2.148370 0.000000 8 H 2.455269 1.091466 0.000000 9 C 2.784794 1.520726 2.159377 0.000000 10 H 3.262438 2.138341 3.043652 1.091812 0.000000 11 H 2.454940 2.132914 2.575162 1.092463 1.754426 12 C 4.109086 2.527801 2.683862 1.521345 2.155265 13 H 4.205152 2.806287 2.523267 2.165370 3.065413 14 H 4.808454 3.471898 3.714357 2.160754 2.477204 15 H 4.702409 2.768778 2.949978 2.160448 2.520205 16 O 2.049507 2.429684 2.619860 3.794340 4.153538 17 O 2.373726 2.949137 2.632945 4.297820 4.915319 18 H 3.846554 2.608744 2.719480 4.006027 4.279983 19 O 3.363043 1.423886 2.047737 2.358748 2.518489 20 O 4.009634 2.319819 2.328309 3.558115 3.912147 11 12 13 14 15 11 H 0.000000 12 C 2.158934 0.000000 13 H 2.500162 1.090560 0.000000 14 H 2.508876 1.089362 1.764137 0.000000 15 H 3.064657 1.088609 1.764623 1.765893 0.000000 16 O 4.002553 4.945354 5.054684 5.872130 5.129962 17 O 4.359556 5.246576 5.078244 6.211502 5.515536 18 H 4.736122 4.637486 4.828569 5.663512 4.314474 19 O 3.292261 2.973137 3.453032 3.913816 2.664508 20 O 4.398803 3.918274 4.089126 4.956394 3.486255 16 17 18 19 20 16 O 0.000000 17 O 1.305942 0.000000 18 H 2.322913 2.907153 0.000000 19 O 2.884064 3.629731 1.878933 0.000000 20 O 2.903391 3.349162 0.965141 1.428116 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.921466 -1.727971 -1.042085 2 1 0 -0.841765 -1.135406 -1.951792 3 1 0 -0.127803 -2.473588 -1.046861 4 1 0 -1.878554 -2.245627 -1.032641 5 6 0 -0.788157 -0.854023 0.180877 6 1 0 -0.852968 -1.429604 1.103842 7 6 0 0.465081 0.016823 0.217225 8 1 0 0.402169 0.680485 1.081454 9 6 0 1.735426 -0.816828 0.279341 10 1 0 1.875175 -1.315935 -0.681605 11 1 0 1.594748 -1.601226 1.026605 12 6 0 2.961237 0.018978 0.615948 13 1 0 2.862740 0.475437 1.601475 14 1 0 3.858277 -0.599101 0.618392 15 1 0 3.095507 0.814928 -0.114467 16 8 0 -1.964190 0.018896 0.172436 17 8 0 -2.209742 0.501100 1.360993 18 1 0 -1.017326 1.828573 -0.934110 19 8 0 0.567032 0.818739 -0.954947 20 8 0 -0.103466 2.058664 -0.725747 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0648391 1.1549366 0.9891959 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 509.8046665130 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 = 509.7922879340 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-rs-avtz-16ooh-b03.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 0.005275 0.000075 -0.001949 Ang= 0.64 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.863035142 A.U. after 16 cycles NFock= 16 Conv=0.98D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000446573 -0.001080848 -0.000268867 2 1 -0.000010763 -0.000059870 -0.000041325 3 1 -0.000476918 -0.000100074 -0.000292285 4 1 0.000068320 -0.000154779 -0.000248461 5 6 -0.002708617 0.001504531 -0.001239825 6 1 -0.000132672 -0.000202495 0.000020948 7 6 0.002117766 -0.000665115 -0.002767616 8 1 0.000210028 0.000058514 0.000039422 9 6 0.000282351 -0.000326191 0.001172118 10 1 0.000088520 0.000031344 0.000095016 11 1 0.000308430 -0.000235325 -0.000122744 12 6 0.000494719 -0.000539301 0.000046082 13 1 0.000093486 0.000059684 0.000001363 14 1 0.000223989 0.000338447 0.000056757 15 1 0.000101429 0.000046415 0.000048105 16 8 0.001073532 -0.000476640 0.005821650 17 8 -0.000671131 -0.000151183 -0.003524968 18 1 0.000014113 0.002103103 0.000050235 19 8 -0.001847129 0.003889417 0.003808228 20 8 0.000323973 -0.004039633 -0.002653833 ------------------------------------------------------------------- Cartesian Forces: Max 0.005821650 RMS 0.001512566 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005641999 RMS 0.001006380 Search for a local minimum. Step number 2 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.79D-03 DEPred=-1.85D-03 R= 9.68D-01 TightC=F SS= 1.41D+00 RLast= 1.34D-01 DXNew= 5.0454D-01 4.0257D-01 Trust test= 9.68D-01 RLast= 1.34D-01 DXMaxT set to 4.03D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00231 0.00311 0.00332 0.00491 0.00621 Eigenvalues --- 0.00654 0.01214 0.03530 0.03799 0.04239 Eigenvalues --- 0.04810 0.04852 0.04965 0.05537 0.05560 Eigenvalues --- 0.05667 0.05825 0.07322 0.07845 0.08275 Eigenvalues --- 0.12149 0.15792 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16148 0.16509 0.16942 Eigenvalues --- 0.19208 0.19649 0.21934 0.24065 0.25069 Eigenvalues --- 0.28631 0.29086 0.29823 0.31287 0.33846 Eigenvalues --- 0.33986 0.34059 0.34119 0.34180 0.34264 Eigenvalues --- 0.34299 0.34309 0.34336 0.34477 0.35974 Eigenvalues --- 0.37243 0.40630 0.51665 0.58077 RFO step: Lambda=-5.51530255D-04 EMin= 2.30862251D-03 Quartic linear search produced a step of -0.03254. Iteration 1 RMS(Cart)= 0.03793185 RMS(Int)= 0.00153588 Iteration 2 RMS(Cart)= 0.00149602 RMS(Int)= 0.00000790 Iteration 3 RMS(Cart)= 0.00000107 RMS(Int)= 0.00000787 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000787 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05716 0.00000 0.00034 -0.00198 -0.00165 2.05551 R2 2.05787 -0.00027 0.00035 -0.00285 -0.00250 2.05537 R3 2.05631 0.00001 0.00038 -0.00223 -0.00185 2.05446 R4 2.85167 0.00149 0.00072 0.00049 0.00121 2.85288 R5 2.05916 0.00013 0.00030 -0.00138 -0.00108 2.05808 R6 2.88473 0.00239 0.00086 0.00302 0.00388 2.88861 R7 2.76773 -0.00070 0.00088 -0.00715 -0.00626 2.76147 R8 2.06257 0.00006 0.00029 -0.00154 -0.00125 2.06132 R9 2.87376 0.00172 0.00084 0.00076 0.00160 2.87536 R10 2.69076 0.00001 0.00076 -0.00444 -0.00368 2.68708 R11 2.06323 -0.00009 0.00034 -0.00227 -0.00193 2.06130 R12 2.06445 0.00005 0.00039 -0.00215 -0.00177 2.06269 R13 2.87492 0.00072 0.00071 -0.00177 -0.00107 2.87386 R14 2.06086 0.00002 0.00039 -0.00223 -0.00184 2.05902 R15 2.05860 -0.00001 0.00040 -0.00240 -0.00199 2.05660 R16 2.05717 0.00001 0.00036 -0.00205 -0.00170 2.05547 R17 2.46787 -0.00315 0.00113 -0.01164 -0.01051 2.45736 R18 1.82385 -0.00051 0.00074 -0.00528 -0.00454 1.81931 R19 2.69875 -0.00228 0.00144 -0.01425 -0.01281 2.68594 A1 1.89197 -0.00022 -0.00009 -0.00029 -0.00038 1.89159 A2 1.90774 -0.00018 -0.00015 -0.00067 -0.00083 1.90691 A3 1.93428 -0.00006 0.00018 -0.00141 -0.00123 1.93305 A4 1.89162 -0.00045 -0.00015 -0.00188 -0.00203 1.88959 A5 1.91315 0.00060 0.00015 0.00297 0.00312 1.91627 A6 1.92429 0.00029 0.00004 0.00124 0.00128 1.92557 A7 1.95549 -0.00017 -0.00005 -0.00374 -0.00379 1.95171 A8 2.00668 0.00010 0.00038 0.00051 0.00085 2.00753 A9 1.84374 0.00016 -0.00010 0.00482 0.00470 1.84844 A10 1.90710 -0.00009 0.00005 -0.00310 -0.00304 1.90406 A11 1.84621 -0.00032 -0.00026 -0.00384 -0.00409 1.84212 A12 1.89583 0.00031 -0.00009 0.00565 0.00555 1.90138 A13 1.89484 -0.00014 -0.00010 -0.00399 -0.00409 1.89076 A14 1.95416 0.00028 0.00040 0.00136 0.00172 1.95588 A15 1.93956 0.00006 -0.00001 0.00465 0.00461 1.94417 A16 1.92744 -0.00043 -0.00014 -0.00601 -0.00615 1.92129 A17 1.88969 -0.00018 -0.00022 -0.00226 -0.00247 1.88722 A18 1.85725 0.00040 0.00006 0.00625 0.00628 1.86353 A19 1.89818 -0.00019 0.00011 -0.00163 -0.00152 1.89667 A20 1.89017 0.00012 0.00000 0.00302 0.00301 1.89319 A21 1.96162 0.00055 0.00022 0.00175 0.00196 1.96358 A22 1.86532 0.00001 -0.00011 -0.00128 -0.00138 1.86394 A23 1.92064 -0.00018 -0.00010 -0.00123 -0.00133 1.91930 A24 1.92504 -0.00033 -0.00013 -0.00073 -0.00087 1.92417 A25 1.93598 0.00003 0.00014 -0.00072 -0.00058 1.93540 A26 1.93080 0.00055 0.00000 0.00367 0.00367 1.93447 A27 1.93116 0.00004 0.00011 -0.00066 -0.00055 1.93061 A28 1.88580 -0.00026 -0.00012 -0.00041 -0.00053 1.88527 A29 1.88751 -0.00011 -0.00005 -0.00099 -0.00104 1.88647 A30 1.89103 -0.00029 -0.00009 -0.00099 -0.00108 1.88994 A31 1.94529 0.00425 0.00048 0.01360 0.01408 1.95937 A32 1.89995 0.00564 0.00028 0.02014 0.02042 1.92036 A33 1.77513 0.00360 0.00017 0.02073 0.02090 1.79603 D1 -3.12948 -0.00007 -0.00020 0.00639 0.00619 -3.12328 D2 -0.93834 -0.00026 0.00015 -0.00068 -0.00054 -0.93888 D3 1.15167 0.00030 0.00019 0.01004 0.01023 1.16190 D4 -1.04186 0.00000 -0.00010 0.00705 0.00695 -1.03491 D5 1.14927 -0.00018 0.00025 -0.00003 0.00022 1.14949 D6 -3.04390 0.00037 0.00029 0.01069 0.01098 -3.03292 D7 1.03913 0.00000 -0.00015 0.00734 0.00719 1.04632 D8 -3.05292 -0.00019 0.00019 0.00027 0.00046 -3.05247 D9 -0.96291 0.00037 0.00023 0.01099 0.01122 -0.95169 D10 3.03367 0.00020 -0.00042 -0.02118 -0.02161 3.01206 D11 -1.11705 -0.00025 -0.00041 -0.03061 -0.03103 -1.14808 D12 0.95723 0.00048 -0.00008 -0.01868 -0.01875 0.93849 D13 -1.03350 -0.00002 -0.00015 -0.02847 -0.02862 -1.06213 D14 1.09896 -0.00048 -0.00014 -0.03790 -0.03804 1.06092 D15 -3.10994 0.00025 0.00019 -0.02597 -0.02577 -3.13570 D16 0.97273 -0.00028 -0.00047 -0.03162 -0.03210 0.94063 D17 3.10519 -0.00073 -0.00046 -0.04106 -0.04152 3.06367 D18 -1.10371 -0.00001 -0.00013 -0.02912 -0.02924 -1.13295 D19 2.77349 -0.00010 -0.00153 0.02360 0.02205 2.79554 D20 0.69739 0.00017 -0.00131 0.02740 0.02609 0.72348 D21 -1.34813 0.00029 -0.00119 0.03024 0.02906 -1.31907 D22 1.22585 0.00029 0.00009 0.01776 0.01785 1.24371 D23 -0.79521 0.00032 0.00016 0.01851 0.01868 -0.77653 D24 -2.92626 0.00030 0.00019 0.01620 0.01640 -2.90987 D25 -2.94360 0.00001 0.00014 0.00941 0.00956 -2.93404 D26 1.31852 0.00004 0.00021 0.01017 0.01038 1.32891 D27 -0.81253 0.00001 0.00024 0.00786 0.00810 -0.80443 D28 -0.89647 -0.00020 -0.00017 0.00714 0.00696 -0.88950 D29 -2.91753 -0.00017 -0.00010 0.00790 0.00779 -2.90974 D30 1.23460 -0.00020 -0.00007 0.00559 0.00551 1.24011 D31 1.56758 -0.00043 -0.00042 -0.01367 -0.01410 1.55348 D32 -0.51195 -0.00019 -0.00015 -0.01012 -0.01027 -0.52221 D33 -2.58401 0.00019 0.00010 -0.00526 -0.00514 -2.58915 D34 1.08396 0.00005 -0.00002 0.00281 0.00279 1.08676 D35 -3.10675 0.00011 -0.00007 0.00423 0.00416 -3.10260 D36 -1.01089 0.00014 -0.00011 0.00495 0.00484 -1.00605 D37 -3.08094 0.00006 0.00021 0.00104 0.00124 -3.07969 D38 -0.98847 0.00012 0.00015 0.00246 0.00261 -0.98586 D39 1.10740 0.00015 0.00011 0.00319 0.00329 1.11069 D40 -1.02719 -0.00024 -0.00007 -0.00172 -0.00179 -1.02897 D41 1.06528 -0.00018 -0.00012 -0.00030 -0.00042 1.06486 D42 -3.12204 -0.00015 -0.00017 0.00043 0.00026 -3.12178 D43 -1.47359 -0.00092 -0.00130 -0.12268 -0.12399 -1.59758 Item Value Threshold Converged? Maximum Force 0.005642 0.000450 NO RMS Force 0.001006 0.000300 NO Maximum Displacement 0.261177 0.001800 NO RMS Displacement 0.037871 0.001200 NO Predicted change in Energy=-2.875730D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.944348 -1.705700 -1.065513 2 1 0 -0.879508 -1.090938 -1.960511 3 1 0 -0.155598 -2.453554 -1.105249 4 1 0 -1.901776 -2.220597 -1.052761 5 6 0 -0.786327 -0.861472 0.176034 6 1 0 -0.830175 -1.462928 1.082919 7 6 0 0.471439 0.006462 0.211970 8 1 0 0.410990 0.662299 1.081498 9 6 0 1.741169 -0.829571 0.275406 10 1 0 1.888726 -1.314306 -0.690559 11 1 0 1.595215 -1.625039 1.008455 12 6 0 2.965734 -0.001989 0.633624 13 1 0 2.860372 0.439021 1.624384 14 1 0 3.862954 -0.617949 0.633005 15 1 0 3.105332 0.805050 -0.082137 16 8 0 -1.962069 0.005008 0.223516 17 8 0 -2.174912 0.481821 1.414455 18 1 0 -0.985009 1.876950 -1.061288 19 8 0 0.573497 0.820120 -0.949691 20 8 0 -0.095818 2.056112 -0.738636 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087731 0.000000 3 H 1.087654 1.764155 0.000000 4 H 1.087174 1.773462 1.762430 0.000000 5 C 1.509679 2.150852 2.138745 2.145083 0.000000 6 H 2.165117 3.066476 2.494889 2.506695 1.089087 7 C 2.562794 2.783706 2.860056 3.491630 1.528586 8 H 3.471890 3.740728 3.848561 4.267907 2.138998 9 C 3.126927 3.454792 2.853288 4.119469 2.529650 10 H 2.884457 3.053816 2.376786 3.914135 2.848149 11 H 3.279822 3.901830 2.866972 4.102712 2.635849 12 C 4.591127 4.764582 4.333194 5.608812 3.876347 13 H 5.129452 5.401755 4.991389 6.076078 4.133693 14 H 5.213284 5.425956 4.747603 6.216301 4.678028 15 H 4.865265 4.796041 4.722173 5.930242 4.241339 16 O 2.371471 2.672641 3.327684 2.566288 1.461305 17 O 3.528425 3.942340 4.363825 3.669445 2.294840 18 H 3.582884 3.102917 4.409436 4.198860 3.011544 19 O 2.949074 2.604827 3.357487 3.922188 2.438059 20 O 3.870154 3.465700 4.524939 4.652999 3.134601 6 7 8 9 10 6 H 0.000000 7 C 2.147524 0.000000 8 H 2.461114 1.090805 0.000000 9 C 2.768579 1.521575 2.155188 0.000000 10 H 3.249574 2.137215 3.038232 1.090792 0.000000 11 H 2.431942 2.135195 2.576749 1.091528 1.751957 12 C 4.092083 2.529699 2.677422 1.520781 2.153040 13 H 4.186972 2.808741 2.518740 2.163720 3.062223 14 H 4.789768 3.474124 3.708940 2.162090 2.476755 15 H 4.689275 2.767966 2.938350 2.158880 2.518328 16 O 2.043182 2.433535 2.607599 3.796470 4.171899 17 O 2.387526 2.945354 2.613489 4.284025 4.916331 18 H 3.971949 2.690939 2.831205 4.067439 4.310442 19 O 3.363645 1.421939 2.043782 2.363430 2.520467 20 O 4.030011 2.329484 2.347862 3.567909 3.911578 11 12 13 14 15 11 H 0.000000 12 C 2.157108 0.000000 13 H 2.498066 1.089586 0.000000 14 H 2.509549 1.088306 1.762155 0.000000 15 H 3.061891 1.087710 1.762441 1.763618 0.000000 16 O 3.990921 4.944844 5.040509 5.872534 5.139264 17 O 4.337920 5.222070 5.039840 6.186759 5.497748 18 H 4.817190 4.691643 4.905857 5.709457 4.340345 19 O 3.295004 2.984217 3.464231 3.923455 2.676390 20 O 4.411666 3.935985 4.115569 4.970300 3.499072 16 17 18 19 20 16 O 0.000000 17 O 1.300381 0.000000 18 H 2.471747 3.080837 0.000000 19 O 2.910312 3.641069 1.886341 0.000000 20 O 2.935244 3.381838 0.962738 1.421338 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.951485 -1.684833 -1.093172 2 1 0 -0.883097 -1.060128 -1.980993 3 1 0 -0.164536 -2.434194 -1.139652 4 1 0 -1.910233 -2.197400 -1.088372 5 6 0 -0.794106 -0.855143 0.158219 6 1 0 -0.841495 -1.466730 1.058122 7 6 0 0.465761 0.009122 0.206770 8 1 0 0.405026 0.655208 1.083547 9 6 0 1.733234 -0.830808 0.263514 10 1 0 1.881724 -1.304932 -0.707560 11 1 0 1.583638 -1.634163 0.987169 12 6 0 2.959080 -0.010463 0.633795 13 1 0 2.852619 0.419550 1.629261 14 1 0 3.854743 -0.628659 0.628165 15 1 0 3.102309 0.804283 -0.072454 16 8 0 -1.967762 0.013736 0.212937 17 8 0 -2.182060 0.477554 1.408738 18 1 0 -0.983120 1.897632 -1.048390 19 8 0 0.572463 0.835638 -0.945357 20 8 0 -0.094202 2.070858 -0.721768 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0390300 1.1473262 0.9926106 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 509.1154447406 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 = 509.1031000942 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.06D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-b03.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999944 -0.009945 -0.001940 0.003157 Ang= -1.22 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.863178660 A.U. after 16 cycles NFock= 16 Conv=0.72D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000039289 0.000272933 0.000052309 2 1 0.000019878 0.000163181 -0.000648327 3 1 0.000511603 -0.000390043 -0.000051557 4 1 -0.000611092 -0.000332616 -0.000094885 5 6 -0.001056109 0.001101938 0.000765307 6 1 0.000308979 -0.000603644 0.000592647 7 6 -0.000958221 0.000732175 -0.000011992 8 1 -0.000225771 0.000371132 0.000718341 9 6 0.000121763 0.000243153 -0.000428281 10 1 0.000146953 -0.000490437 -0.000644578 11 1 -0.000241570 -0.000284498 0.000286375 12 6 0.000002167 -0.000067113 -0.000031849 13 1 0.000028172 0.000320889 0.000628444 14 1 0.000587608 -0.000304200 -0.000007363 15 1 0.000206925 0.000560519 -0.000424846 16 8 -0.000288197 -0.000563847 -0.000946631 17 8 0.000129713 0.000254979 0.000361605 18 1 -0.001229653 -0.001109726 -0.000064366 19 8 0.000837292 0.000068585 -0.001113681 20 8 0.001748849 0.000056640 0.001063327 ------------------------------------------------------------------- Cartesian Forces: Max 0.001748849 RMS 0.000582422 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003169706 RMS 0.000526142 Search for a local minimum. Step number 3 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -1.44D-04 DEPred=-2.88D-04 R= 4.99D-01 Trust test= 4.99D-01 RLast= 1.72D-01 DXMaxT set to 4.03D-01 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00240 0.00312 0.00332 0.00490 0.00613 Eigenvalues --- 0.00863 0.01218 0.03520 0.03710 0.04255 Eigenvalues --- 0.04797 0.04809 0.04962 0.05529 0.05549 Eigenvalues --- 0.05668 0.05804 0.07316 0.07836 0.08298 Eigenvalues --- 0.12182 0.15698 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16026 0.16097 0.16755 0.17224 Eigenvalues --- 0.19246 0.19809 0.21901 0.23830 0.27117 Eigenvalues --- 0.28584 0.29056 0.29629 0.30526 0.33841 Eigenvalues --- 0.33990 0.34059 0.34132 0.34187 0.34262 Eigenvalues --- 0.34304 0.34309 0.34338 0.35023 0.36416 Eigenvalues --- 0.36983 0.40613 0.52424 0.57001 RFO step: Lambda=-9.49488936D-05 EMin= 2.39510147D-03 Quartic linear search produced a step of -0.32610. Iteration 1 RMS(Cart)= 0.02472847 RMS(Int)= 0.00078254 Iteration 2 RMS(Cart)= 0.00075415 RMS(Int)= 0.00000274 Iteration 3 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000272 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05551 0.00063 0.00054 0.00065 0.00119 2.05670 R2 2.05537 0.00064 0.00081 0.00026 0.00108 2.05644 R3 2.05446 0.00069 0.00060 0.00071 0.00132 2.05578 R4 2.85288 0.00079 -0.00040 0.00289 0.00250 2.85538 R5 2.05808 0.00081 0.00035 0.00126 0.00161 2.05969 R6 2.88861 0.00090 -0.00127 0.00470 0.00343 2.89204 R7 2.76147 -0.00007 0.00204 -0.00258 -0.00054 2.76093 R8 2.06132 0.00081 0.00041 0.00116 0.00157 2.06289 R9 2.87536 0.00070 -0.00052 0.00306 0.00253 2.87789 R10 2.68708 -0.00037 0.00120 -0.00186 -0.00066 2.68642 R11 2.06130 0.00081 0.00063 0.00088 0.00150 2.06280 R12 2.06269 0.00043 0.00058 0.00027 0.00084 2.06353 R13 2.87386 0.00098 0.00035 0.00224 0.00259 2.87644 R14 2.05902 0.00070 0.00060 0.00074 0.00134 2.06036 R15 2.05660 0.00066 0.00065 0.00059 0.00124 2.05784 R16 2.05547 0.00072 0.00055 0.00081 0.00137 2.05684 R17 2.45736 0.00040 0.00343 -0.00394 -0.00051 2.45685 R18 1.81931 0.00136 0.00148 0.00003 0.00152 1.82083 R19 2.68594 -0.00101 0.00418 -0.00703 -0.00286 2.68308 A1 1.89159 -0.00014 0.00012 -0.00099 -0.00086 1.89073 A2 1.90691 -0.00018 0.00027 -0.00111 -0.00084 1.90607 A3 1.93305 0.00031 0.00040 0.00083 0.00123 1.93428 A4 1.88959 0.00000 0.00066 -0.00117 -0.00051 1.88908 A5 1.91627 -0.00009 -0.00102 0.00120 0.00018 1.91645 A6 1.92557 0.00009 -0.00042 0.00115 0.00073 1.92630 A7 1.95171 0.00009 0.00124 -0.00267 -0.00144 1.95027 A8 2.00753 -0.00010 -0.00028 -0.00032 -0.00059 2.00694 A9 1.84844 -0.00042 -0.00153 0.00075 -0.00077 1.84766 A10 1.90406 -0.00019 0.00099 -0.00275 -0.00176 1.90229 A11 1.84212 0.00020 0.00133 0.00073 0.00206 1.84419 A12 1.90138 0.00046 -0.00181 0.00477 0.00297 1.90434 A13 1.89076 -0.00028 0.00133 -0.00261 -0.00128 1.88947 A14 1.95588 0.00034 -0.00056 0.00210 0.00155 1.95743 A15 1.94417 0.00027 -0.00150 0.00289 0.00140 1.94557 A16 1.92129 0.00017 0.00201 -0.00176 0.00025 1.92154 A17 1.88722 0.00014 0.00081 -0.00094 -0.00014 1.88708 A18 1.86353 -0.00064 -0.00205 0.00024 -0.00180 1.86173 A19 1.89667 0.00005 0.00049 0.00004 0.00053 1.89720 A20 1.89319 -0.00024 -0.00098 0.00001 -0.00097 1.89221 A21 1.96358 0.00020 -0.00064 0.00190 0.00126 1.96484 A22 1.86394 0.00000 0.00045 -0.00127 -0.00082 1.86312 A23 1.91930 -0.00011 0.00043 -0.00069 -0.00026 1.91905 A24 1.92417 0.00008 0.00028 -0.00014 0.00015 1.92431 A25 1.93540 0.00011 0.00019 0.00031 0.00050 1.93589 A26 1.93447 0.00005 -0.00120 0.00198 0.00078 1.93525 A27 1.93061 0.00014 0.00018 0.00041 0.00059 1.93121 A28 1.88527 -0.00009 0.00017 -0.00074 -0.00057 1.88471 A29 1.88647 -0.00011 0.00034 -0.00089 -0.00055 1.88592 A30 1.88994 -0.00012 0.00035 -0.00119 -0.00084 1.88910 A31 1.95937 -0.00025 -0.00459 0.00677 0.00218 1.96155 A32 1.92036 -0.00317 -0.00666 0.00207 -0.00459 1.91578 A33 1.79603 -0.00131 -0.00682 0.00519 -0.00162 1.79441 D1 -3.12328 0.00012 -0.00202 0.00449 0.00247 -3.12081 D2 -0.93888 -0.00014 0.00018 -0.00183 -0.00165 -0.94053 D3 1.16190 0.00008 -0.00334 0.00452 0.00118 1.16308 D4 -1.03491 0.00009 -0.00227 0.00456 0.00229 -1.03262 D5 1.14949 -0.00017 -0.00007 -0.00176 -0.00183 1.14766 D6 -3.03292 0.00005 -0.00358 0.00458 0.00100 -3.03192 D7 1.04632 0.00008 -0.00234 0.00458 0.00223 1.04855 D8 -3.05247 -0.00018 -0.00015 -0.00174 -0.00189 -3.05436 D9 -0.95169 0.00004 -0.00366 0.00460 0.00094 -0.95075 D10 3.01206 -0.00001 0.00705 0.01264 0.01968 3.03174 D11 -1.14808 0.00024 0.01012 0.00999 0.02011 -1.12797 D12 0.93849 -0.00016 0.00611 0.01372 0.01983 0.95831 D13 -1.06213 -0.00012 0.00933 0.00648 0.01581 -1.04631 D14 1.06092 0.00012 0.01241 0.00384 0.01624 1.07716 D15 -3.13570 -0.00027 0.00840 0.00756 0.01596 -3.11974 D16 0.94063 0.00026 0.01047 0.00844 0.01891 0.95954 D17 3.06367 0.00051 0.01354 0.00580 0.01934 3.08302 D18 -1.13295 0.00011 0.00954 0.00953 0.01906 -1.11389 D19 2.79554 0.00019 -0.00719 0.02370 0.01652 2.81206 D20 0.72348 0.00019 -0.00851 0.02605 0.01754 0.74103 D21 -1.31907 0.00008 -0.00948 0.02654 0.01706 -1.30202 D22 1.24371 -0.00003 -0.00582 0.00176 -0.00406 1.23964 D23 -0.77653 0.00007 -0.00609 0.00324 -0.00286 -0.77939 D24 -2.90987 0.00000 -0.00535 0.00216 -0.00318 -2.91305 D25 -2.93404 -0.00004 -0.00312 -0.00137 -0.00448 -2.93853 D26 1.32891 0.00006 -0.00339 0.00011 -0.00328 1.32563 D27 -0.80443 0.00000 -0.00264 -0.00097 -0.00361 -0.80803 D28 -0.88950 -0.00015 -0.00227 -0.00327 -0.00554 -0.89504 D29 -2.90974 -0.00004 -0.00254 -0.00179 -0.00433 -2.91407 D30 1.24011 -0.00011 -0.00180 -0.00287 -0.00466 1.23545 D31 1.55348 -0.00006 0.00460 -0.00554 -0.00094 1.55254 D32 -0.52221 0.00004 0.00335 -0.00345 -0.00010 -0.52232 D33 -2.58915 0.00011 0.00168 -0.00103 0.00064 -2.58851 D34 1.08676 -0.00006 -0.00091 0.00103 0.00012 1.08687 D35 -3.10260 -0.00007 -0.00136 0.00161 0.00025 -3.10234 D36 -1.00605 -0.00009 -0.00158 0.00168 0.00010 -1.00595 D37 -3.07969 0.00006 -0.00041 0.00188 0.00147 -3.07822 D38 -0.98586 0.00005 -0.00085 0.00246 0.00160 -0.98425 D39 1.11069 0.00003 -0.00107 0.00253 0.00145 1.11214 D40 -1.02897 0.00004 0.00058 -0.00018 0.00040 -1.02857 D41 1.06486 0.00004 0.00014 0.00040 0.00053 1.06539 D42 -3.12178 0.00002 -0.00009 0.00047 0.00038 -3.12140 D43 -1.59758 0.00108 0.04043 0.05532 0.09576 -1.50182 Item Value Threshold Converged? Maximum Force 0.003170 0.000450 NO RMS Force 0.000526 0.000300 NO Maximum Displacement 0.175763 0.001800 NO RMS Displacement 0.024854 0.001200 NO Predicted change in Energy=-8.498397D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.937363 -1.716249 -1.062821 2 1 0 -0.862175 -1.113522 -1.965922 3 1 0 -0.148838 -2.465891 -1.085029 4 1 0 -1.895930 -2.230585 -1.054531 5 6 0 -0.791373 -0.856058 0.170824 6 1 0 -0.843565 -1.448193 1.084400 7 6 0 0.470033 0.009662 0.209772 8 1 0 0.409841 0.662726 1.082443 9 6 0 1.740125 -0.828495 0.270049 10 1 0 1.885425 -1.313808 -0.696866 11 1 0 1.593581 -1.624655 1.002892 12 6 0 2.968436 -0.003357 0.626890 13 1 0 2.866672 0.437188 1.619013 14 1 0 3.865296 -0.620990 0.623617 15 1 0 3.108892 0.804964 -0.088356 16 8 0 -1.967297 0.010665 0.194787 17 8 0 -2.183555 0.519454 1.371499 18 1 0 -1.002265 1.857330 -0.968278 19 8 0 0.575796 0.827582 -0.948134 20 8 0 -0.091849 2.061033 -0.727329 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088359 0.000000 3 H 1.088223 1.764575 0.000000 4 H 1.087870 1.774011 1.763131 0.000000 5 C 1.511000 2.153366 2.140463 2.147293 0.000000 6 H 2.165919 3.068683 2.494950 2.508911 1.089940 7 C 2.564960 2.787465 2.861445 3.494989 1.530402 8 H 3.475145 3.750414 3.846855 4.272527 2.140249 9 C 3.119870 3.442785 2.843498 4.115976 2.533591 10 H 2.874720 3.033137 2.369850 3.907307 2.850906 11 H 3.268217 3.886625 2.846597 4.095953 2.640281 12 C 4.587416 4.756966 4.325752 5.608010 3.882172 13 H 5.128372 5.400070 4.983273 6.078423 4.141380 14 H 5.206649 5.412696 4.736707 6.212785 4.684532 15 H 4.866033 4.793247 4.722780 5.932647 4.247144 16 O 2.371617 2.674650 3.328371 2.566922 1.461020 17 O 3.532318 3.943479 4.368854 3.678459 2.296045 18 H 3.575418 3.137018 4.408198 4.185347 2.950340 19 O 2.962073 2.621361 3.375025 3.933590 2.440462 20 O 3.885268 3.493611 4.541392 4.666879 3.131363 6 7 8 9 10 6 H 0.000000 7 C 2.148454 0.000000 8 H 2.454997 1.091637 0.000000 9 C 2.778965 1.522915 2.157169 0.000000 10 H 3.261648 2.139369 3.041377 1.091588 0.000000 11 H 2.444885 2.135976 2.576758 1.091974 1.752420 12 C 4.102221 2.533017 2.682835 1.522149 2.154652 13 H 4.195990 2.812937 2.524835 2.165818 3.064658 14 H 4.803119 3.478045 3.714649 2.164352 2.478621 15 H 4.698296 2.772176 2.945484 2.161057 2.521181 16 O 2.045104 2.437376 2.619905 3.801950 4.170460 17 O 2.397839 2.941263 2.613386 4.292484 4.918900 18 H 3.894247 2.639951 2.761627 4.033337 4.297504 19 O 3.365253 1.421592 2.044006 2.362672 2.522660 20 O 4.020213 2.324219 2.341417 3.563743 3.911534 11 12 13 14 15 11 H 0.000000 12 C 2.158752 0.000000 13 H 2.500313 1.090295 0.000000 14 H 2.512345 1.088962 1.762897 0.000000 15 H 3.064317 1.088434 1.763247 1.764199 0.000000 16 O 4.000895 4.954631 5.057430 5.882348 5.145753 17 O 4.358880 5.231710 5.056958 6.200689 5.497517 18 H 4.769503 4.666175 4.866164 5.689407 4.333976 19 O 3.294823 2.982598 3.462768 3.922954 2.675127 20 O 4.406659 3.932043 4.110357 4.967625 3.497247 16 17 18 19 20 16 O 0.000000 17 O 1.300109 0.000000 18 H 2.386248 2.942773 0.000000 19 O 2.905329 3.617963 1.884427 0.000000 20 O 2.927732 3.340177 0.963540 1.419827 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.937257 -1.726075 -1.049000 2 1 0 -0.866352 -1.129078 -1.956245 3 1 0 -0.145753 -2.472665 -1.067854 4 1 0 -1.893717 -2.244204 -1.035305 5 6 0 -0.792226 -0.857106 0.178590 6 1 0 -0.840157 -1.443349 1.096191 7 6 0 0.465746 0.013931 0.209168 8 1 0 0.404696 0.672544 1.077598 9 6 0 1.739337 -0.818680 0.272389 10 1 0 1.884622 -1.309834 -0.691574 11 1 0 1.597511 -1.610527 1.010815 12 6 0 2.965028 0.013759 0.621191 13 1 0 2.863510 0.460489 1.610570 14 1 0 3.864369 -0.600263 0.620170 15 1 0 3.100752 0.817858 -0.099705 16 8 0 -1.971594 0.005011 0.199221 17 8 0 -2.187504 0.520750 1.372967 18 1 0 -1.016416 1.847764 -0.978097 19 8 0 0.565834 0.824540 -0.954369 20 8 0 -0.106340 2.056735 -0.740393 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0504280 1.1515777 0.9883664 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 509.3277611609 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 = 509.3153916698 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 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-b03.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999946 0.010121 0.000015 -0.002233 Ang= 1.19 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.863245882 A.U. after 15 cycles NFock= 15 Conv=0.79D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000143499 0.000349253 0.000014597 2 1 -0.000001186 0.000127144 -0.000224120 3 1 0.000190617 -0.000108290 0.000115168 4 1 -0.000238896 -0.000079120 -0.000029904 5 6 0.000113321 -0.000072015 0.000398758 6 1 0.000181212 -0.000237649 0.000240472 7 6 0.000228312 0.000302493 0.000209909 8 1 -0.000050483 0.000132010 0.000261514 9 6 -0.000088146 -0.000093374 -0.000153125 10 1 0.000020685 -0.000109394 -0.000205384 11 1 -0.000063030 -0.000158892 0.000163935 12 6 -0.000262398 0.000110940 -0.000001102 13 1 0.000001133 0.000108742 0.000212561 14 1 0.000111313 -0.000203692 -0.000033235 15 1 0.000034004 0.000167826 -0.000144659 16 8 0.000056848 -0.000286529 -0.001700459 17 8 0.000024850 0.000213812 0.001200224 18 1 -0.000838048 -0.000119927 -0.000431595 19 8 0.000215260 -0.000658756 -0.000321195 20 8 0.000508130 0.000615418 0.000427637 ------------------------------------------------------------------- Cartesian Forces: Max 0.001700459 RMS 0.000367401 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001165416 RMS 0.000223866 Search for a local minimum. Step number 4 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -6.72D-05 DEPred=-8.50D-05 R= 7.91D-01 TightC=F SS= 1.41D+00 RLast= 1.16D-01 DXNew= 6.7704D-01 3.4733D-01 Trust test= 7.91D-01 RLast= 1.16D-01 DXMaxT set to 4.03D-01 ITU= 1 0 1 0 Eigenvalues --- 0.00246 0.00312 0.00332 0.00489 0.00635 Eigenvalues --- 0.01050 0.01312 0.03513 0.03783 0.04260 Eigenvalues --- 0.04794 0.04815 0.05108 0.05523 0.05548 Eigenvalues --- 0.05658 0.05799 0.07333 0.07819 0.08311 Eigenvalues --- 0.12186 0.15612 0.16000 0.16000 0.16000 Eigenvalues --- 0.16003 0.16096 0.16122 0.16762 0.17090 Eigenvalues --- 0.19305 0.19832 0.22009 0.25991 0.27129 Eigenvalues --- 0.28623 0.29122 0.29763 0.30760 0.33802 Eigenvalues --- 0.33990 0.34033 0.34114 0.34139 0.34243 Eigenvalues --- 0.34303 0.34309 0.34337 0.34354 0.35540 Eigenvalues --- 0.37002 0.40469 0.52212 0.58514 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-9.64440792D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.76501 0.23499 Iteration 1 RMS(Cart)= 0.01260781 RMS(Int)= 0.00006807 Iteration 2 RMS(Cart)= 0.00008010 RMS(Int)= 0.00000061 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000061 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05670 0.00026 -0.00028 0.00098 0.00070 2.05740 R2 2.05644 0.00021 -0.00025 0.00090 0.00065 2.05709 R3 2.05578 0.00025 -0.00031 0.00102 0.00071 2.05649 R4 2.85538 -0.00004 -0.00059 0.00071 0.00013 2.85550 R5 2.05969 0.00032 -0.00038 0.00123 0.00085 2.06054 R6 2.89204 -0.00010 -0.00081 0.00077 -0.00003 2.89201 R7 2.76093 -0.00012 0.00013 -0.00014 -0.00002 2.76091 R8 2.06289 0.00029 -0.00037 0.00117 0.00080 2.06370 R9 2.87789 -0.00011 -0.00060 0.00054 -0.00006 2.87783 R10 2.68642 0.00016 0.00015 0.00016 0.00032 2.68674 R11 2.06280 0.00023 -0.00035 0.00107 0.00072 2.06352 R12 2.06353 0.00023 -0.00020 0.00082 0.00062 2.06416 R13 2.87644 0.00001 -0.00061 0.00099 0.00038 2.87683 R14 2.06036 0.00024 -0.00032 0.00101 0.00070 2.06106 R15 2.05784 0.00021 -0.00029 0.00092 0.00063 2.05847 R16 2.05684 0.00022 -0.00032 0.00099 0.00067 2.05751 R17 2.45685 0.00117 0.00012 0.00153 0.00165 2.45850 R18 1.82083 0.00092 -0.00036 0.00189 0.00154 1.82236 R19 2.68308 0.00058 0.00067 0.00052 0.00119 2.68427 A1 1.89073 0.00007 0.00020 -0.00005 0.00015 1.89088 A2 1.90607 -0.00004 0.00020 -0.00034 -0.00015 1.90592 A3 1.93428 0.00006 -0.00029 0.00075 0.00046 1.93474 A4 1.88908 0.00008 0.00012 0.00020 0.00032 1.88940 A5 1.91645 -0.00019 -0.00004 -0.00092 -0.00096 1.91549 A6 1.92630 0.00003 -0.00017 0.00034 0.00017 1.92648 A7 1.95027 0.00008 0.00034 0.00046 0.00080 1.95106 A8 2.00694 -0.00002 0.00014 -0.00088 -0.00074 2.00620 A9 1.84766 -0.00017 0.00018 -0.00184 -0.00166 1.84600 A10 1.90229 -0.00002 0.00041 -0.00010 0.00032 1.90261 A11 1.84419 0.00011 -0.00048 0.00234 0.00186 1.84604 A12 1.90434 0.00003 -0.00070 0.00028 -0.00042 1.90393 A13 1.88947 0.00005 0.00030 0.00025 0.00055 1.89002 A14 1.95743 -0.00015 -0.00036 -0.00073 -0.00110 1.95634 A15 1.94557 -0.00006 -0.00033 -0.00067 -0.00100 1.94456 A16 1.92154 0.00008 -0.00006 0.00122 0.00116 1.92270 A17 1.88708 0.00011 0.00003 0.00179 0.00182 1.88890 A18 1.86173 -0.00001 0.00042 -0.00174 -0.00131 1.86042 A19 1.89720 0.00007 -0.00013 0.00046 0.00033 1.89753 A20 1.89221 0.00005 0.00023 -0.00057 -0.00035 1.89187 A21 1.96484 -0.00024 -0.00030 -0.00043 -0.00073 1.96411 A22 1.86312 -0.00003 0.00019 -0.00005 0.00015 1.86327 A23 1.91905 0.00008 0.00006 0.00027 0.00033 1.91937 A24 1.92431 0.00008 -0.00003 0.00034 0.00030 1.92462 A25 1.93589 0.00007 -0.00012 0.00054 0.00042 1.93631 A26 1.93525 -0.00017 -0.00018 -0.00069 -0.00087 1.93438 A27 1.93121 0.00003 -0.00014 0.00039 0.00025 1.93146 A28 1.88471 0.00005 0.00013 -0.00004 0.00009 1.88480 A29 1.88592 -0.00002 0.00013 -0.00006 0.00007 1.88599 A30 1.88910 0.00005 0.00020 -0.00015 0.00005 1.88915 A31 1.96155 -0.00084 -0.00051 -0.00214 -0.00265 1.95889 A32 1.91578 0.00028 0.00108 -0.00207 -0.00099 1.91479 A33 1.79441 0.00003 0.00038 -0.00157 -0.00119 1.79322 D1 -3.12081 0.00004 -0.00058 0.00243 0.00185 -3.11896 D2 -0.94053 0.00006 0.00039 0.00197 0.00236 -0.93817 D3 1.16308 -0.00004 -0.00028 0.00048 0.00021 1.16328 D4 -1.03262 0.00003 -0.00054 0.00226 0.00172 -1.03090 D5 1.14766 0.00005 0.00043 0.00179 0.00222 1.14988 D6 -3.03192 -0.00005 -0.00023 0.00031 0.00007 -3.03185 D7 1.04855 0.00002 -0.00052 0.00214 0.00161 1.05016 D8 -3.05436 0.00004 0.00044 0.00167 0.00212 -3.05224 D9 -0.95075 -0.00005 -0.00022 0.00019 -0.00003 -0.95079 D10 3.03174 -0.00013 -0.00462 -0.01091 -0.01553 3.01621 D11 -1.12797 -0.00010 -0.00473 -0.00968 -0.01441 -1.14237 D12 0.95831 -0.00025 -0.00466 -0.01286 -0.01752 0.94079 D13 -1.04631 -0.00005 -0.00372 -0.01105 -0.01477 -1.06108 D14 1.07716 -0.00002 -0.00382 -0.00983 -0.01364 1.06352 D15 -3.11974 -0.00018 -0.00375 -0.01301 -0.01676 -3.13650 D16 0.95954 0.00009 -0.00444 -0.00817 -0.01262 0.94692 D17 3.08302 0.00012 -0.00455 -0.00695 -0.01149 3.07152 D18 -1.11389 -0.00004 -0.00448 -0.01013 -0.01461 -1.12850 D19 2.81206 -0.00001 -0.00388 -0.00033 -0.00421 2.80785 D20 0.74103 -0.00008 -0.00412 -0.00109 -0.00521 0.73581 D21 -1.30202 -0.00013 -0.00401 -0.00236 -0.00637 -1.30838 D22 1.23964 -0.00005 0.00095 -0.00311 -0.00216 1.23749 D23 -0.77939 -0.00008 0.00067 -0.00299 -0.00232 -0.78171 D24 -2.91305 -0.00006 0.00075 -0.00274 -0.00199 -2.91504 D25 -2.93853 -0.00004 0.00105 -0.00245 -0.00139 -2.93992 D26 1.32563 -0.00006 0.00077 -0.00233 -0.00156 1.32407 D27 -0.80803 -0.00005 0.00085 -0.00207 -0.00122 -0.80926 D28 -0.89504 0.00012 0.00130 -0.00067 0.00063 -0.89441 D29 -2.91407 0.00010 0.00102 -0.00055 0.00047 -2.91361 D30 1.23545 0.00011 0.00110 -0.00029 0.00080 1.23625 D31 1.55254 0.00000 0.00022 -0.00406 -0.00384 1.54870 D32 -0.52232 -0.00009 0.00002 -0.00509 -0.00507 -0.52739 D33 -2.58851 -0.00023 -0.00015 -0.00652 -0.00667 -2.59518 D34 1.08687 0.00001 -0.00003 0.00015 0.00012 1.08700 D35 -3.10234 0.00000 -0.00006 0.00000 -0.00006 -3.10241 D36 -1.00595 -0.00003 -0.00002 -0.00038 -0.00041 -1.00636 D37 -3.07822 -0.00001 -0.00035 0.00063 0.00028 -3.07793 D38 -0.98425 -0.00002 -0.00038 0.00048 0.00010 -0.98415 D39 1.11214 -0.00004 -0.00034 0.00010 -0.00024 1.11190 D40 -1.02857 0.00005 -0.00009 0.00094 0.00085 -1.02773 D41 1.06539 0.00004 -0.00013 0.00079 0.00066 1.06606 D42 -3.12140 0.00001 -0.00009 0.00041 0.00032 -3.12108 D43 -1.50182 -0.00038 -0.02250 0.00009 -0.02241 -1.52423 Item Value Threshold Converged? Maximum Force 0.001165 0.000450 NO RMS Force 0.000224 0.000300 YES Maximum Displacement 0.065990 0.001800 NO RMS Displacement 0.012611 0.001200 NO Predicted change in Energy=-1.644108D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.941962 -1.706100 -1.067420 2 1 0 -0.870903 -1.095276 -1.965852 3 1 0 -0.153228 -2.455658 -1.099585 4 1 0 -1.900930 -2.220485 -1.059266 5 6 0 -0.789516 -0.857398 0.173461 6 1 0 -0.835619 -1.457715 1.082553 7 6 0 0.471185 0.009345 0.211790 8 1 0 0.409263 0.666066 1.082124 9 6 0 1.740859 -0.829085 0.276130 10 1 0 1.886513 -1.319142 -0.688767 11 1 0 1.593460 -1.621879 1.012933 12 6 0 2.968955 -0.001919 0.629865 13 1 0 2.867058 0.443288 1.620298 14 1 0 3.865723 -0.620283 0.629587 15 1 0 3.110018 0.803319 -0.089267 16 8 0 -1.965806 0.008405 0.209270 17 8 0 -2.178087 0.501771 1.394207 18 1 0 -1.000308 1.848065 -1.003198 19 8 0 0.578874 0.820717 -0.950742 20 8 0 -0.095663 2.052764 -0.739200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088730 0.000000 3 H 1.088565 1.765252 0.000000 4 H 1.088246 1.774528 1.763914 0.000000 5 C 1.511066 2.154036 2.140081 2.147758 0.000000 6 H 2.166885 3.070078 2.494650 2.510795 1.090392 7 C 2.564393 2.786308 2.861090 3.494946 1.530385 8 H 3.474697 3.745839 3.849859 4.272554 2.140953 9 C 3.125989 3.452338 2.850596 4.120910 2.532615 10 H 2.879823 3.047032 2.370862 3.910807 2.849171 11 H 3.280751 3.901737 2.865107 4.106470 2.639644 12 C 4.591326 4.762109 4.331265 5.611682 3.881527 13 H 5.133452 5.403702 4.992372 6.083540 4.141938 14 H 5.212741 5.421950 4.744535 6.218292 4.683538 15 H 4.865439 4.793116 4.721276 5.932443 4.246572 16 O 2.370173 2.673589 3.327183 2.565412 1.461011 17 O 3.530199 3.943258 4.366399 3.675190 2.294709 18 H 3.555224 3.099469 4.387354 4.167417 2.957785 19 O 2.951501 2.608320 3.360471 3.925572 2.439752 20 O 3.866912 3.466386 4.523170 4.649956 3.127847 6 7 8 9 10 6 H 0.000000 7 C 2.149006 0.000000 8 H 2.461742 1.092062 0.000000 9 C 2.771954 1.522884 2.158298 0.000000 10 H 3.250658 2.139868 3.042922 1.091969 0.000000 11 H 2.435614 2.135937 2.577170 1.092304 1.753087 12 C 4.098664 2.532542 2.683797 1.522350 2.155352 13 H 4.196760 2.812901 2.525870 2.166574 3.065845 14 H 4.796779 3.477626 3.715724 2.164158 2.478655 15 H 4.696113 2.772088 2.947045 2.161678 2.522142 16 O 2.046815 2.436992 2.614449 3.800687 4.172434 17 O 2.395607 2.942658 2.611277 4.287121 4.916856 18 H 3.912245 2.649977 2.780752 4.039530 4.296952 19 O 3.365461 1.421760 2.045784 2.361624 2.521417 20 O 4.023653 2.324061 2.344164 3.564935 3.911690 11 12 13 14 15 11 H 0.000000 12 C 2.159398 0.000000 13 H 2.501172 1.090665 0.000000 14 H 2.512635 1.089297 1.763526 0.000000 15 H 3.065351 1.088787 1.763877 1.764790 0.000000 16 O 3.996507 4.952663 5.053385 5.880361 5.146358 17 O 4.345092 5.227807 5.050548 6.194457 5.500517 18 H 4.778382 4.673798 4.879821 5.695348 4.338380 19 O 3.294189 2.981197 3.462439 3.921390 2.673786 20 O 4.407507 3.935473 4.115260 4.971051 3.501417 16 17 18 19 20 16 O 0.000000 17 O 1.300980 0.000000 18 H 2.405539 2.991191 0.000000 19 O 2.912194 3.633366 1.884678 0.000000 20 O 2.928555 3.360579 0.964354 1.420455 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.945682 -1.700974 -1.073367 2 1 0 -0.875554 -1.088037 -1.970431 3 1 0 -0.156148 -2.449604 -1.107468 4 1 0 -1.904091 -2.216415 -1.066095 5 6 0 -0.793783 -0.854926 0.169392 6 1 0 -0.838964 -1.457355 1.077133 7 6 0 0.465990 0.013092 0.209313 8 1 0 0.403619 0.667768 1.081155 9 6 0 1.736590 -0.824107 0.271373 10 1 0 1.882485 -1.311814 -0.694677 11 1 0 1.590270 -1.618731 1.006418 12 6 0 2.963897 0.003583 0.626619 13 1 0 2.861815 0.446430 1.618090 14 1 0 3.861334 -0.613808 0.624670 15 1 0 3.103873 0.810603 -0.090725 16 8 0 -1.970998 0.009519 0.207516 17 8 0 -2.183458 0.499964 1.393633 18 1 0 -1.007855 1.852971 -1.001060 19 8 0 0.572453 0.827216 -0.951406 20 8 0 -0.103353 2.058049 -0.736867 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0481513 1.1476551 0.9913902 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 509.2268227159 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 = 509.2144584278 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.10D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-b03.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 -0.004591 -0.000170 0.001064 Ang= -0.54 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.863259122 A.U. after 15 cycles NFock= 15 Conv=0.30D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000028043 -0.000028260 -0.000035001 2 1 0.000019562 -0.000023681 0.000034220 3 1 0.000021872 -0.000011041 -0.000022674 4 1 0.000005694 0.000014112 0.000023867 5 6 -0.000182965 0.000101398 0.000097577 6 1 -0.000000846 0.000022493 -0.000043192 7 6 0.000042110 -0.000002059 -0.000123120 8 1 0.000012373 -0.000018681 -0.000018177 9 6 -0.000007142 -0.000081029 -0.000032716 10 1 -0.000002383 0.000019182 0.000015473 11 1 0.000030861 0.000022302 0.000011431 12 6 -0.000040648 0.000016565 -0.000012118 13 1 -0.000010356 -0.000013984 -0.000015439 14 1 -0.000008519 -0.000016834 -0.000003949 15 1 -0.000008732 -0.000019273 0.000006826 16 8 0.000144989 -0.000258638 -0.000295288 17 8 -0.000055192 0.000181276 0.000300506 18 1 -0.000090083 0.000044990 0.000030647 19 8 0.000266314 -0.000117276 0.000116707 20 8 -0.000164952 0.000168438 -0.000035579 ------------------------------------------------------------------- Cartesian Forces: Max 0.000300506 RMS 0.000096709 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000350429 RMS 0.000059570 Search for a local minimum. Step number 5 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.32D-05 DEPred=-1.64D-05 R= 8.05D-01 TightC=F SS= 1.41D+00 RLast= 5.20D-02 DXNew= 6.7704D-01 1.5606D-01 Trust test= 8.05D-01 RLast= 5.20D-02 DXMaxT set to 4.03D-01 ITU= 1 1 0 1 0 Eigenvalues --- 0.00292 0.00312 0.00332 0.00486 0.00631 Eigenvalues --- 0.01058 0.01312 0.03516 0.03790 0.04265 Eigenvalues --- 0.04808 0.04812 0.05159 0.05524 0.05543 Eigenvalues --- 0.05654 0.05805 0.07304 0.07813 0.08314 Eigenvalues --- 0.12190 0.15483 0.15961 0.16000 0.16000 Eigenvalues --- 0.16006 0.16084 0.16157 0.16742 0.17216 Eigenvalues --- 0.19307 0.19879 0.21980 0.25379 0.27090 Eigenvalues --- 0.28646 0.29137 0.29818 0.31061 0.33372 Eigenvalues --- 0.33865 0.33992 0.34062 0.34138 0.34200 Eigenvalues --- 0.34293 0.34310 0.34326 0.34378 0.36132 Eigenvalues --- 0.38561 0.40876 0.50954 0.57333 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-8.13149256D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.88874 0.11818 -0.00692 Iteration 1 RMS(Cart)= 0.00510535 RMS(Int)= 0.00000816 Iteration 2 RMS(Cart)= 0.00001223 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 2.05740 -0.00004 -0.00007 0.00013 0.00006 2.05746 R2 2.05709 0.00002 -0.00006 0.00026 0.00020 2.05729 R3 2.05649 -0.00001 -0.00007 0.00020 0.00013 2.05662 R4 2.85550 0.00002 0.00000 0.00014 0.00014 2.85564 R5 2.06054 -0.00005 -0.00008 0.00017 0.00008 2.06062 R6 2.89201 0.00001 0.00003 0.00011 0.00014 2.89215 R7 2.76091 -0.00012 0.00000 -0.00037 -0.00037 2.76054 R8 2.06370 -0.00003 -0.00008 0.00020 0.00012 2.06382 R9 2.87783 0.00000 0.00002 0.00003 0.00005 2.87789 R10 2.68674 -0.00003 -0.00004 0.00002 -0.00002 2.68672 R11 2.06352 -0.00002 -0.00007 0.00017 0.00010 2.06362 R12 2.06416 -0.00001 -0.00006 0.00018 0.00011 2.06427 R13 2.87683 -0.00008 -0.00002 -0.00011 -0.00014 2.87669 R14 2.06106 -0.00002 -0.00007 0.00018 0.00011 2.06117 R15 2.05847 0.00000 -0.00006 0.00021 0.00015 2.05862 R16 2.05751 -0.00002 -0.00006 0.00016 0.00010 2.05761 R17 2.45850 0.00035 -0.00019 0.00099 0.00080 2.45930 R18 1.82236 0.00007 -0.00016 0.00062 0.00045 1.82282 R19 2.68427 0.00030 -0.00015 0.00101 0.00086 2.68513 A1 1.89088 -0.00002 -0.00002 -0.00010 -0.00012 1.89076 A2 1.90592 0.00002 0.00001 0.00006 0.00008 1.90600 A3 1.93474 0.00000 -0.00004 0.00011 0.00007 1.93481 A4 1.88940 0.00001 -0.00004 0.00016 0.00013 1.88952 A5 1.91549 0.00003 0.00011 -0.00015 -0.00004 1.91545 A6 1.92648 -0.00004 -0.00001 -0.00009 -0.00011 1.92637 A7 1.95106 -0.00001 -0.00010 -0.00001 -0.00011 1.95096 A8 2.00620 -0.00004 0.00008 -0.00045 -0.00037 2.00583 A9 1.84600 0.00003 0.00018 -0.00029 -0.00011 1.84589 A10 1.90261 0.00001 -0.00005 -0.00004 -0.00009 1.90252 A11 1.84604 0.00000 -0.00019 0.00080 0.00061 1.84665 A12 1.90393 0.00001 0.00007 0.00009 0.00016 1.90409 A13 1.89002 0.00000 -0.00007 -0.00011 -0.00018 1.88984 A14 1.95634 -0.00010 0.00013 -0.00070 -0.00056 1.95577 A15 1.94456 0.00006 0.00012 0.00011 0.00023 1.94480 A16 1.92270 0.00005 -0.00013 0.00055 0.00042 1.92312 A17 1.88890 -0.00006 -0.00020 0.00012 -0.00008 1.88882 A18 1.86042 0.00005 0.00013 0.00006 0.00020 1.86061 A19 1.89753 0.00000 -0.00003 0.00012 0.00008 1.89762 A20 1.89187 0.00002 0.00003 0.00008 0.00011 1.89198 A21 1.96411 -0.00001 0.00009 -0.00030 -0.00021 1.96390 A22 1.86327 0.00001 -0.00002 0.00018 0.00016 1.86342 A23 1.91937 0.00000 -0.00004 0.00007 0.00003 1.91941 A24 1.92462 -0.00002 -0.00003 -0.00011 -0.00014 1.92447 A25 1.93631 -0.00001 -0.00004 0.00006 0.00002 1.93633 A26 1.93438 -0.00002 0.00010 -0.00041 -0.00031 1.93407 A27 1.93146 0.00000 -0.00002 0.00008 0.00006 1.93151 A28 1.88480 0.00002 -0.00001 0.00009 0.00007 1.88487 A29 1.88599 0.00001 -0.00001 0.00011 0.00010 1.88609 A30 1.88915 0.00001 -0.00001 0.00009 0.00007 1.88923 A31 1.95889 0.00007 0.00031 -0.00045 -0.00014 1.95875 A32 1.91479 0.00001 0.00008 0.00010 0.00018 1.91496 A33 1.79322 0.00013 0.00012 0.00070 0.00082 1.79403 D1 -3.11896 0.00002 -0.00019 0.00121 0.00102 -3.11793 D2 -0.93817 -0.00001 -0.00027 0.00079 0.00051 -0.93766 D3 1.16328 0.00000 -0.00001 0.00043 0.00042 1.16370 D4 -1.03090 0.00001 -0.00018 0.00107 0.00089 -1.03001 D5 1.14988 -0.00002 -0.00026 0.00064 0.00038 1.15026 D6 -3.03185 0.00000 0.00000 0.00029 0.00028 -3.03156 D7 1.05016 0.00001 -0.00016 0.00112 0.00096 1.05112 D8 -3.05224 -0.00001 -0.00025 0.00069 0.00045 -3.05180 D9 -0.95079 0.00000 0.00001 0.00034 0.00035 -0.95044 D10 3.01621 0.00004 0.00186 0.00529 0.00715 3.02336 D11 -1.14237 0.00003 0.00174 0.00546 0.00720 -1.13517 D12 0.94079 0.00007 0.00209 0.00514 0.00723 0.94802 D13 -1.06108 0.00001 0.00175 0.00490 0.00665 -1.05443 D14 1.06352 0.00000 0.00163 0.00507 0.00670 1.07022 D15 -3.13650 0.00004 0.00197 0.00475 0.00673 -3.12977 D16 0.94692 0.00002 0.00153 0.00588 0.00742 0.95434 D17 3.07152 0.00001 0.00141 0.00606 0.00747 3.07899 D18 -1.12850 0.00005 0.00176 0.00574 0.00749 -1.12100 D19 2.80785 0.00004 0.00058 0.00321 0.00379 2.81164 D20 0.73581 0.00004 0.00070 0.00298 0.00368 0.73949 D21 -1.30838 0.00002 0.00083 0.00255 0.00338 -1.30501 D22 1.23749 0.00003 0.00021 -0.00141 -0.00120 1.23628 D23 -0.78171 0.00001 0.00024 -0.00173 -0.00149 -0.78320 D24 -2.91504 0.00003 0.00020 -0.00144 -0.00124 -2.91628 D25 -2.93992 0.00000 0.00012 -0.00164 -0.00151 -2.94143 D26 1.32407 -0.00002 0.00015 -0.00195 -0.00180 1.32227 D27 -0.80926 -0.00001 0.00011 -0.00167 -0.00156 -0.81081 D28 -0.89441 -0.00002 -0.00011 -0.00117 -0.00128 -0.89569 D29 -2.91361 -0.00004 -0.00008 -0.00148 -0.00157 -2.91517 D30 1.23625 -0.00002 -0.00012 -0.00120 -0.00132 1.23493 D31 1.54870 -0.00004 0.00042 -0.00623 -0.00581 1.54289 D32 -0.52739 -0.00004 0.00056 -0.00624 -0.00567 -0.53306 D33 -2.59518 -0.00010 0.00075 -0.00698 -0.00624 -2.60141 D34 1.08700 0.00001 -0.00001 -0.00017 -0.00018 1.08682 D35 -3.10241 0.00000 0.00001 -0.00029 -0.00028 -3.10269 D36 -1.00636 0.00000 0.00005 -0.00040 -0.00035 -1.00671 D37 -3.07793 0.00000 -0.00002 -0.00017 -0.00019 -3.07813 D38 -0.98415 0.00000 0.00000 -0.00029 -0.00029 -0.98445 D39 1.11190 0.00000 0.00004 -0.00040 -0.00037 1.11153 D40 -1.02773 0.00000 -0.00009 0.00002 -0.00007 -1.02779 D41 1.06606 -0.00001 -0.00007 -0.00010 -0.00017 1.06589 D42 -3.12108 0.00000 -0.00003 -0.00021 -0.00024 -3.12132 D43 -1.52423 0.00006 0.00316 -0.00227 0.00088 -1.52335 Item Value Threshold Converged? Maximum Force 0.000350 0.000450 YES RMS Force 0.000060 0.000300 YES Maximum Displacement 0.016889 0.001800 NO RMS Displacement 0.005103 0.001200 NO Predicted change in Energy=-2.160450D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.938263 -1.707938 -1.065538 2 1 0 -0.863397 -1.099579 -1.965370 3 1 0 -0.149781 -2.458107 -1.092794 4 1 0 -1.897683 -2.221660 -1.059499 5 6 0 -0.789869 -0.856033 0.173731 6 1 0 -0.838808 -1.454172 1.084161 7 6 0 0.471160 0.010287 0.213699 8 1 0 0.409981 0.664259 1.086236 9 6 0 1.740213 -0.829417 0.274257 10 1 0 1.884039 -1.317551 -0.691949 11 1 0 1.593451 -1.623599 1.009781 12 6 0 2.969347 -0.003874 0.627860 13 1 0 2.869193 0.439480 1.619368 14 1 0 3.865533 -0.623217 0.625098 15 1 0 3.110125 0.802632 -0.089984 16 8 0 -1.965848 0.010106 0.203004 17 8 0 -2.179542 0.510341 1.385269 18 1 0 -1.005975 1.846987 -0.999145 19 8 0 0.578313 0.825455 -0.946210 20 8 0 -0.102305 2.054401 -0.733057 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088763 0.000000 3 H 1.088669 1.765286 0.000000 4 H 1.088316 1.774659 1.764136 0.000000 5 C 1.511142 2.154176 2.140196 2.147800 0.000000 6 H 2.166909 3.070176 2.494349 2.511082 1.090435 7 C 2.564219 2.785891 2.861024 3.494859 1.530458 8 H 3.474940 3.747654 3.848464 4.272940 2.140933 9 C 3.121071 3.444953 2.844914 4.117224 2.532218 10 H 2.873562 3.036036 2.366002 3.905627 2.848189 11 H 3.274696 3.893870 2.855886 4.102147 2.639763 12 C 4.587030 4.755558 4.325837 5.608363 3.881252 13 H 5.129994 5.399192 4.986585 6.081209 4.142095 14 H 5.206853 5.412968 4.737163 6.213497 4.683022 15 H 4.862521 4.787938 4.718584 5.929961 4.246253 16 O 2.369980 2.673695 3.327051 2.565022 1.460815 17 O 3.531004 3.943458 4.367197 3.676978 2.294775 18 H 3.556189 3.104217 4.390406 4.165653 2.954430 19 O 2.955050 2.612081 3.366509 3.927887 2.439998 20 O 3.868406 3.470654 4.527073 4.649155 3.125001 6 7 8 9 10 6 H 0.000000 7 C 2.149037 0.000000 8 H 2.459111 1.092128 0.000000 9 C 2.774458 1.522913 2.158680 0.000000 10 H 3.253787 2.139995 3.043413 1.092023 0.000000 11 H 2.439287 2.136086 2.576963 1.092365 1.753281 12 C 4.100442 2.532324 2.684561 1.522277 2.155351 13 H 4.197813 2.812592 2.526357 2.166568 3.065921 14 H 4.799172 3.477404 3.716326 2.163929 2.478514 15 H 4.697431 2.772033 2.948461 2.161692 2.522068 16 O 2.047136 2.437032 2.617743 3.800627 4.169562 17 O 2.397404 2.940893 2.611271 4.288797 4.916168 18 H 3.907142 2.650733 2.784347 4.040574 4.296609 19 O 3.365611 1.421749 2.045765 2.361811 2.522309 20 O 4.019304 2.324567 2.346222 3.567346 3.913734 11 12 13 14 15 11 H 0.000000 12 C 2.159274 0.000000 13 H 2.501081 1.090726 0.000000 14 H 2.512191 1.089377 1.763686 0.000000 15 H 3.065352 1.088839 1.764033 1.764944 0.000000 16 O 3.998561 4.953469 5.056488 5.880839 5.145818 17 O 4.350880 5.229641 5.054656 6.197236 5.499307 18 H 4.778887 4.677180 4.884119 5.698391 4.342756 19 O 3.294582 2.980357 3.461113 3.920902 2.672773 20 O 4.409167 3.940005 4.119669 4.975737 3.507161 16 17 18 19 20 16 O 0.000000 17 O 1.301403 0.000000 18 H 2.395965 2.974779 0.000000 19 O 2.908306 3.625031 1.885815 0.000000 20 O 2.920299 3.344598 0.964595 1.420909 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.936384 -1.711695 -1.063586 2 1 0 -0.865609 -1.104361 -1.964441 3 1 0 -0.144444 -2.458215 -1.090807 4 1 0 -1.893384 -2.229882 -1.055432 5 6 0 -0.790251 -0.857225 0.174185 6 1 0 -0.835132 -1.454203 1.085586 7 6 0 0.466772 0.015033 0.211084 8 1 0 0.403748 0.670037 1.082715 9 6 0 1.739816 -0.818643 0.271141 10 1 0 1.884579 -1.307568 -0.694524 11 1 0 1.597785 -1.612384 1.008071 12 6 0 2.965570 0.013166 0.621781 13 1 0 2.864721 0.457553 1.612756 14 1 0 3.864634 -0.601989 0.618706 15 1 0 3.101582 0.819229 -0.097478 16 8 0 -1.970222 0.003457 0.203788 17 8 0 -2.184609 0.504484 1.385592 18 1 0 -1.020609 1.842971 -1.002476 19 8 0 0.568505 0.828929 -0.950205 20 8 0 -0.117550 2.055006 -0.737962 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0513699 1.1496294 0.9906787 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 509.3310063868 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 = 509.3186377733 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 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-b03.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.001815 -0.000181 -0.001740 Ang= 0.29 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.863260512 A.U. after 15 cycles NFock= 15 Conv=0.26D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000013352 -0.000080003 -0.000023302 2 1 0.000003336 -0.000014372 0.000045926 3 1 -0.000073672 0.000021075 -0.000009114 4 1 0.000049070 0.000030036 -0.000001521 5 6 -0.000091683 0.000058705 -0.000026445 6 1 -0.000021746 0.000036517 -0.000054181 7 6 -0.000108322 0.000085534 -0.000059675 8 1 0.000043212 -0.000026393 -0.000041653 9 6 0.000000882 0.000040987 -0.000053820 10 1 0.000003058 0.000048962 0.000064679 11 1 -0.000006891 0.000045529 -0.000028441 12 6 0.000058300 0.000005270 0.000004760 13 1 0.000000046 -0.000025998 -0.000056656 14 1 -0.000029307 0.000034209 0.000007343 15 1 -0.000010721 -0.000049478 0.000042676 16 8 0.000064958 -0.000153330 0.000098346 17 8 -0.000047639 0.000010986 0.000020522 18 1 0.000183845 -0.000028430 0.000072846 19 8 0.000054271 -0.000042486 0.000063565 20 8 -0.000084351 0.000002680 -0.000065853 ------------------------------------------------------------------- Cartesian Forces: Max 0.000183845 RMS 0.000056450 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000187190 RMS 0.000051353 Search for a local minimum. Step number 6 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.39D-06 DEPred=-2.16D-06 R= 6.44D-01 TightC=F SS= 1.41D+00 RLast= 2.51D-02 DXNew= 6.7704D-01 7.5250D-02 Trust test= 6.44D-01 RLast= 2.51D-02 DXMaxT set to 4.03D-01 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.00301 0.00332 0.00363 0.00464 0.00698 Eigenvalues --- 0.01059 0.01364 0.03514 0.03749 0.04268 Eigenvalues --- 0.04805 0.05008 0.05297 0.05523 0.05549 Eigenvalues --- 0.05667 0.05807 0.07632 0.07913 0.08311 Eigenvalues --- 0.12194 0.15076 0.15863 0.16000 0.16001 Eigenvalues --- 0.16012 0.16057 0.16212 0.16823 0.17428 Eigenvalues --- 0.19293 0.19998 0.22136 0.25691 0.26960 Eigenvalues --- 0.28664 0.29134 0.29907 0.31274 0.33826 Eigenvalues --- 0.33933 0.34047 0.34079 0.34152 0.34275 Eigenvalues --- 0.34292 0.34312 0.34358 0.34635 0.36357 Eigenvalues --- 0.38694 0.40888 0.51836 0.55943 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-5.56688371D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.60390 0.38587 0.03717 -0.02693 Iteration 1 RMS(Cart)= 0.00234539 RMS(Int)= 0.00000317 Iteration 2 RMS(Cart)= 0.00000393 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 2.05746 -0.00005 0.00000 -0.00008 -0.00008 2.05739 R2 2.05729 -0.00007 -0.00006 -0.00003 -0.00009 2.05720 R3 2.05662 -0.00006 -0.00002 -0.00006 -0.00008 2.05654 R4 2.85564 0.00002 0.00001 0.00004 0.00004 2.85569 R5 2.06062 -0.00006 0.00000 -0.00010 -0.00010 2.06052 R6 2.89215 0.00013 0.00004 0.00026 0.00029 2.89244 R7 2.76054 -0.00009 0.00013 -0.00044 -0.00031 2.76023 R8 2.06382 -0.00005 -0.00002 -0.00005 -0.00007 2.06375 R9 2.87789 -0.00004 0.00005 -0.00014 -0.00010 2.87779 R10 2.68672 -0.00008 -0.00001 -0.00015 -0.00017 2.68655 R11 2.06362 -0.00008 -0.00001 -0.00012 -0.00013 2.06350 R12 2.06427 -0.00005 -0.00003 -0.00005 -0.00008 2.06419 R13 2.87669 -0.00001 0.00012 -0.00020 -0.00008 2.87661 R14 2.06117 -0.00006 -0.00002 -0.00008 -0.00010 2.06108 R15 2.05862 -0.00004 -0.00003 -0.00002 -0.00006 2.05857 R16 2.05761 -0.00007 -0.00001 -0.00010 -0.00011 2.05750 R17 2.45930 0.00003 -0.00035 0.00051 0.00016 2.45945 R18 1.82282 -0.00019 -0.00016 0.00002 -0.00013 1.82269 R19 2.68513 -0.00007 -0.00043 0.00045 0.00002 2.68515 A1 1.89076 0.00000 0.00002 -0.00001 0.00001 1.89077 A2 1.90600 0.00001 -0.00005 0.00006 0.00001 1.90601 A3 1.93481 -0.00003 0.00000 -0.00009 -0.00009 1.93472 A4 1.88952 -0.00002 -0.00007 0.00002 -0.00005 1.88948 A5 1.91545 0.00004 0.00003 0.00015 0.00018 1.91563 A6 1.92637 -0.00001 0.00006 -0.00013 -0.00007 1.92630 A7 1.95096 0.00001 0.00000 -0.00021 -0.00021 1.95075 A8 2.00583 -0.00001 0.00014 -0.00010 0.00003 2.00586 A9 1.84589 -0.00003 0.00004 0.00003 0.00007 1.84596 A10 1.90252 -0.00001 -0.00002 -0.00010 -0.00012 1.90240 A11 1.84665 -0.00006 -0.00021 -0.00019 -0.00040 1.84626 A12 1.90409 0.00010 0.00002 0.00060 0.00062 1.90470 A13 1.88984 0.00000 0.00003 0.00011 0.00014 1.88998 A14 1.95577 -0.00002 0.00028 -0.00054 -0.00027 1.95551 A15 1.94480 0.00014 -0.00004 0.00071 0.00066 1.94546 A16 1.92312 -0.00001 -0.00017 -0.00009 -0.00027 1.92286 A17 1.88882 0.00000 0.00001 0.00012 0.00013 1.88895 A18 1.86061 -0.00012 -0.00011 -0.00028 -0.00040 1.86021 A19 1.89762 -0.00001 -0.00002 0.00009 0.00006 1.89768 A20 1.89198 -0.00003 -0.00007 -0.00006 -0.00013 1.89185 A21 1.96390 0.00006 0.00013 -0.00002 0.00011 1.96401 A22 1.86342 0.00002 -0.00009 0.00017 0.00009 1.86351 A23 1.91941 -0.00002 -0.00002 0.00001 -0.00002 1.91939 A24 1.92447 -0.00002 0.00006 -0.00017 -0.00011 1.92436 A25 1.93633 -0.00001 0.00000 -0.00006 -0.00006 1.93627 A26 1.93407 0.00002 0.00015 -0.00014 0.00002 1.93409 A27 1.93151 0.00000 -0.00001 0.00001 0.00000 1.93151 A28 1.88487 0.00000 -0.00004 0.00005 0.00000 1.88487 A29 1.88609 0.00000 -0.00006 0.00007 0.00002 1.88611 A30 1.88923 0.00000 -0.00005 0.00008 0.00003 1.88926 A31 1.95875 0.00009 0.00014 0.00006 0.00020 1.95895 A32 1.91496 0.00002 -0.00018 0.00034 0.00016 1.91512 A33 1.79403 -0.00011 -0.00036 0.00022 -0.00013 1.79390 D1 -3.11793 -0.00002 -0.00036 0.00131 0.00095 -3.11698 D2 -0.93766 -0.00004 -0.00027 0.00091 0.00064 -0.93702 D3 1.16370 0.00006 -0.00013 0.00162 0.00149 1.16518 D4 -1.03001 -0.00001 -0.00031 0.00134 0.00103 -1.02898 D5 1.15026 -0.00003 -0.00022 0.00094 0.00071 1.15098 D6 -3.03156 0.00007 -0.00009 0.00165 0.00156 -3.03000 D7 1.05112 -0.00001 -0.00033 0.00138 0.00104 1.05216 D8 -3.05180 -0.00003 -0.00025 0.00098 0.00073 -3.05107 D9 -0.95044 0.00007 -0.00011 0.00169 0.00157 -0.94886 D10 3.02336 0.00003 -0.00214 -0.00063 -0.00278 3.02059 D11 -1.13517 0.00001 -0.00216 -0.00102 -0.00319 -1.13836 D12 0.94802 -0.00006 -0.00215 -0.00127 -0.00342 0.94460 D13 -1.05443 0.00002 -0.00206 -0.00108 -0.00313 -1.05756 D14 1.07022 0.00000 -0.00208 -0.00146 -0.00354 1.06668 D15 -3.12977 -0.00007 -0.00206 -0.00171 -0.00378 -3.13355 D16 0.95434 0.00000 -0.00230 -0.00103 -0.00333 0.95100 D17 3.07899 -0.00002 -0.00232 -0.00142 -0.00374 3.07525 D18 -1.12100 -0.00009 -0.00231 -0.00167 -0.00398 -1.12498 D19 2.81164 -0.00004 -0.00101 0.00011 -0.00090 2.81074 D20 0.73949 0.00000 -0.00093 0.00043 -0.00050 0.73898 D21 -1.30501 -0.00001 -0.00081 0.00035 -0.00046 -1.30547 D22 1.23628 0.00004 0.00039 0.00062 0.00101 1.23729 D23 -0.78320 0.00004 0.00054 0.00040 0.00094 -0.78226 D24 -2.91628 0.00004 0.00043 0.00068 0.00110 -2.91518 D25 -2.94143 0.00002 0.00049 0.00033 0.00082 -2.94061 D26 1.32227 0.00002 0.00064 0.00011 0.00076 1.32302 D27 -0.81081 0.00002 0.00053 0.00039 0.00092 -0.80989 D28 -0.89569 -0.00005 0.00035 0.00026 0.00061 -0.89507 D29 -2.91517 -0.00004 0.00050 0.00005 0.00055 -2.91462 D30 1.23493 -0.00004 0.00039 0.00032 0.00071 1.23564 D31 1.54289 0.00007 0.00231 -0.00180 0.00051 1.54340 D32 -0.53306 -0.00001 0.00230 -0.00243 -0.00013 -0.53320 D33 -2.60141 0.00005 0.00256 -0.00223 0.00032 -2.60109 D34 1.08682 -0.00001 0.00007 -0.00051 -0.00043 1.08639 D35 -3.10269 -0.00001 0.00012 -0.00058 -0.00046 -3.10315 D36 -1.00671 -0.00001 0.00015 -0.00056 -0.00041 -1.00712 D37 -3.07813 0.00000 0.00011 -0.00040 -0.00029 -3.07841 D38 -0.98445 0.00000 0.00016 -0.00047 -0.00032 -0.98476 D39 1.11153 0.00001 0.00019 -0.00045 -0.00027 1.11126 D40 -1.02779 0.00000 0.00003 -0.00029 -0.00026 -1.02805 D41 1.06589 0.00000 0.00007 -0.00036 -0.00029 1.06560 D42 -3.12132 0.00001 0.00010 -0.00034 -0.00024 -3.12156 D43 -1.52335 0.00006 0.00246 0.00313 0.00559 -1.51776 Item Value Threshold Converged? Maximum Force 0.000187 0.000450 YES RMS Force 0.000051 0.000300 YES Maximum Displacement 0.008580 0.001800 NO RMS Displacement 0.002345 0.001200 NO Predicted change in Energy=-9.644778D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.939630 -1.706819 -1.066403 2 1 0 -0.865666 -1.097558 -1.965649 3 1 0 -0.151502 -2.457228 -1.095430 4 1 0 -1.899175 -2.220204 -1.059714 5 6 0 -0.789586 -0.856128 0.173529 6 1 0 -0.836669 -1.455414 1.083238 7 6 0 0.471363 0.010628 0.212508 8 1 0 0.410105 0.665712 1.084159 9 6 0 1.740322 -0.829000 0.274769 10 1 0 1.885027 -1.317843 -0.690870 11 1 0 1.592828 -1.622523 1.010799 12 6 0 2.969190 -0.003381 0.628936 13 1 0 2.867952 0.440921 1.619854 14 1 0 3.865234 -0.622880 0.627827 15 1 0 3.110919 0.802359 -0.089494 16 8 0 -1.966192 0.008760 0.206206 17 8 0 -2.178777 0.506748 1.389711 18 1 0 -1.005049 1.844851 -0.999060 19 8 0 0.579636 0.824070 -0.948401 20 8 0 -0.100443 2.053729 -0.737597 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088722 0.000000 3 H 1.088623 1.765224 0.000000 4 H 1.088272 1.774597 1.764034 0.000000 5 C 1.511165 2.154103 2.140311 2.147739 0.000000 6 H 2.166740 3.069954 2.493929 2.511189 1.090381 7 C 2.564398 2.785694 2.861639 3.494942 1.530614 8 H 3.474997 3.746738 3.849515 4.272878 2.141145 9 C 3.122731 3.447140 2.847379 4.118523 2.532078 10 H 2.875937 3.039721 2.368401 3.907748 2.848495 11 H 3.276463 3.896027 2.859304 4.103454 2.638992 12 C 4.588545 4.757648 4.328224 5.609530 3.881104 13 H 5.130929 5.400246 4.988901 6.081708 4.141470 14 H 5.208844 5.415982 4.740108 6.215115 4.682750 15 H 4.863874 4.789872 4.720192 5.931127 4.246610 16 O 2.369931 2.674332 3.326928 2.564240 1.460650 17 O 3.530986 3.944173 4.367027 3.676157 2.294859 18 H 3.552911 3.100240 4.386994 4.162669 2.952402 19 O 2.954232 2.610813 3.364981 3.927403 2.440606 20 O 3.867050 3.467606 4.525416 4.648194 3.126074 6 7 8 9 10 6 H 0.000000 7 C 2.149045 0.000000 8 H 2.460410 1.092091 0.000000 9 C 2.772525 1.522861 2.158414 0.000000 10 H 3.251771 2.139947 3.043125 1.091955 0.000000 11 H 2.436314 2.135915 2.576865 1.092324 1.753251 12 C 4.098701 2.532340 2.683995 1.522235 2.155251 13 H 4.196219 2.812367 2.525571 2.166449 3.065752 14 H 4.796707 3.477381 3.715727 2.163883 2.478538 15 H 4.696412 2.772237 2.947971 2.161611 2.521849 16 O 2.046659 2.437564 2.617093 3.800630 4.170912 17 O 2.396927 2.941970 2.611694 4.287966 4.916549 18 H 3.905901 2.648031 2.780798 4.038463 4.295365 19 O 3.365935 1.421661 2.045756 2.361351 2.521539 20 O 4.021387 2.324634 2.346497 3.566992 3.913026 11 12 13 14 15 11 H 0.000000 12 C 2.159124 0.000000 13 H 2.500938 1.090675 0.000000 14 H 2.511929 1.089347 1.763622 0.000000 15 H 3.065176 1.088781 1.763956 1.764893 0.000000 16 O 3.996883 4.953468 5.055107 5.880669 5.147261 17 O 4.347686 5.228822 5.052403 6.195692 5.500575 18 H 4.776106 4.675565 4.881585 5.697027 4.342269 19 O 3.294061 2.980375 3.461087 3.920882 2.673123 20 O 4.408955 3.939766 4.119477 4.975461 3.506966 16 17 18 19 20 16 O 0.000000 17 O 1.301487 0.000000 18 H 2.397435 2.978991 0.000000 19 O 2.911887 3.629918 1.885680 0.000000 20 O 2.924668 3.352323 0.964524 1.420918 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.939874 -1.706219 -1.069048 2 1 0 -0.868593 -1.095981 -1.967849 3 1 0 -0.149352 -2.454055 -1.099319 4 1 0 -1.897752 -2.222704 -1.062023 5 6 0 -0.791591 -0.856068 0.171467 6 1 0 -0.836015 -1.456252 1.080718 7 6 0 0.466584 0.014722 0.210162 8 1 0 0.403905 0.668887 1.082402 9 6 0 1.738295 -0.820856 0.270724 10 1 0 1.883810 -1.308433 -0.695433 11 1 0 1.593949 -1.615457 1.006215 12 6 0 2.964774 0.008435 0.624598 13 1 0 2.862890 0.451591 1.615963 14 1 0 3.862812 -0.608167 0.622267 15 1 0 3.103330 0.815220 -0.093278 16 8 0 -1.970957 0.004989 0.205791 17 8 0 -2.184207 0.501313 1.389875 18 1 0 -1.016705 1.845165 -0.998720 19 8 0 0.571307 0.829464 -0.950160 20 8 0 -0.112569 2.056748 -0.737802 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0495710 1.1485333 0.9909676 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 509.2634896009 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 = 509.2511209118 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.10D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-b03.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001070 0.000114 0.000673 Ang= -0.15 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.863261344 A.U. after 13 cycles NFock= 13 Conv=0.97D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000013652 -0.000030516 -0.000020576 2 1 0.000003170 -0.000009800 0.000016743 3 1 -0.000030480 0.000018002 -0.000001190 4 1 0.000024894 0.000013961 0.000004010 5 6 -0.000036928 0.000023018 0.000004012 6 1 0.000012569 0.000025146 -0.000019462 7 6 -0.000063975 0.000031209 -0.000049486 8 1 0.000011750 -0.000011006 -0.000018250 9 6 0.000009746 -0.000014256 0.000000300 10 1 -0.000006575 0.000019186 0.000023499 11 1 0.000007293 0.000017230 -0.000019497 12 6 0.000044349 -0.000000368 -0.000001700 13 1 0.000002089 -0.000011391 -0.000025661 14 1 -0.000014621 0.000023305 0.000002997 15 1 -0.000001244 -0.000018505 0.000018102 16 8 0.000020110 0.000003603 0.000067930 17 8 0.000007589 -0.000019629 -0.000052631 18 1 0.000085690 0.000004966 0.000019213 19 8 -0.000013704 -0.000019379 0.000061220 20 8 -0.000075373 -0.000044775 -0.000009574 ------------------------------------------------------------------- Cartesian Forces: Max 0.000085690 RMS 0.000028712 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000089680 RMS 0.000020047 Search for a local minimum. Step number 7 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -8.32D-07 DEPred=-9.64D-07 R= 8.62D-01 Trust test= 8.62D-01 RLast= 1.27D-02 DXMaxT set to 4.03D-01 ITU= 0 1 1 1 0 1 0 Eigenvalues --- 0.00305 0.00328 0.00352 0.00437 0.00707 Eigenvalues --- 0.01020 0.01421 0.03528 0.03751 0.04272 Eigenvalues --- 0.04814 0.05075 0.05221 0.05525 0.05547 Eigenvalues --- 0.05664 0.05806 0.07574 0.08083 0.08310 Eigenvalues --- 0.12203 0.15420 0.15950 0.16001 0.16005 Eigenvalues --- 0.16008 0.16110 0.16135 0.16844 0.18071 Eigenvalues --- 0.19280 0.19963 0.22002 0.25802 0.26853 Eigenvalues --- 0.28906 0.29433 0.29879 0.30767 0.33826 Eigenvalues --- 0.33963 0.34057 0.34095 0.34147 0.34289 Eigenvalues --- 0.34297 0.34312 0.34361 0.34552 0.35299 Eigenvalues --- 0.38623 0.41864 0.52332 0.57592 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-6.74661620D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.97207 0.01134 -0.00453 0.01857 0.00256 Iteration 1 RMS(Cart)= 0.00059371 RMS(Int)= 0.00000025 Iteration 2 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05739 -0.00002 -0.00002 -0.00004 -0.00005 2.05733 R2 2.05720 -0.00003 -0.00002 -0.00008 -0.00010 2.05710 R3 2.05654 -0.00003 -0.00002 -0.00006 -0.00008 2.05645 R4 2.85569 0.00001 -0.00001 0.00005 0.00004 2.85573 R5 2.06052 -0.00003 -0.00002 -0.00006 -0.00008 2.06044 R6 2.89244 -0.00003 -0.00002 0.00000 -0.00002 2.89242 R7 2.76023 -0.00003 0.00002 -0.00021 -0.00019 2.76004 R8 2.06375 -0.00002 -0.00002 -0.00003 -0.00005 2.06370 R9 2.87779 0.00003 0.00000 0.00009 0.00008 2.87787 R10 2.68655 -0.00009 0.00000 -0.00027 -0.00027 2.68628 R11 2.06350 -0.00003 -0.00002 -0.00008 -0.00010 2.06340 R12 2.06419 -0.00003 -0.00002 -0.00006 -0.00008 2.06412 R13 2.87661 0.00002 -0.00001 0.00006 0.00005 2.87666 R14 2.06108 -0.00003 -0.00002 -0.00006 -0.00008 2.06100 R15 2.05857 -0.00002 -0.00002 -0.00005 -0.00007 2.05850 R16 2.05750 -0.00003 -0.00002 -0.00007 -0.00008 2.05742 R17 2.45945 -0.00006 -0.00005 -0.00002 -0.00007 2.45939 R18 1.82269 -0.00009 -0.00004 -0.00012 -0.00016 1.82253 R19 2.68515 -0.00004 -0.00003 -0.00010 -0.00014 2.68501 A1 1.89077 0.00000 0.00000 0.00000 0.00000 1.89077 A2 1.90601 0.00000 0.00000 0.00002 0.00002 1.90603 A3 1.93472 0.00000 -0.00001 0.00000 -0.00001 1.93471 A4 1.88948 0.00000 -0.00001 -0.00003 -0.00004 1.88944 A5 1.91563 0.00001 0.00002 0.00006 0.00007 1.91570 A6 1.92630 -0.00001 0.00000 -0.00005 -0.00005 1.92625 A7 1.95075 0.00000 -0.00001 0.00002 0.00001 1.95076 A8 2.00586 0.00000 0.00002 -0.00003 -0.00001 2.00586 A9 1.84596 0.00001 0.00004 0.00005 0.00008 1.84604 A10 1.90240 -0.00001 0.00000 -0.00016 -0.00016 1.90224 A11 1.84626 0.00000 -0.00004 0.00002 -0.00002 1.84624 A12 1.90470 -0.00001 -0.00002 0.00012 0.00011 1.90481 A13 1.88998 0.00000 -0.00001 0.00001 0.00001 1.88999 A14 1.95551 0.00002 0.00004 0.00003 0.00007 1.95557 A15 1.94546 -0.00001 0.00000 0.00009 0.00008 1.94554 A16 1.92286 -0.00001 -0.00002 -0.00004 -0.00006 1.92279 A17 1.88895 0.00000 -0.00004 0.00003 -0.00001 1.88894 A18 1.86021 -0.00001 0.00004 -0.00013 -0.00009 1.86013 A19 1.89768 -0.00002 -0.00001 -0.00006 -0.00007 1.89761 A20 1.89185 -0.00001 0.00001 -0.00003 -0.00002 1.89183 A21 1.96401 0.00004 0.00001 0.00018 0.00019 1.96420 A22 1.86351 0.00001 -0.00001 0.00000 -0.00001 1.86350 A23 1.91939 -0.00001 -0.00001 -0.00004 -0.00005 1.91934 A24 1.92436 -0.00001 0.00000 -0.00006 -0.00006 1.92430 A25 1.93627 -0.00001 -0.00001 -0.00004 -0.00005 1.93622 A26 1.93409 0.00002 0.00002 0.00007 0.00009 1.93418 A27 1.93151 0.00000 -0.00001 0.00003 0.00003 1.93154 A28 1.88487 -0.00001 0.00000 -0.00004 -0.00004 1.88483 A29 1.88611 0.00000 0.00000 -0.00002 -0.00002 1.88609 A30 1.88926 -0.00001 0.00000 -0.00002 -0.00002 1.88924 A31 1.95895 0.00001 0.00005 0.00002 0.00007 1.95902 A32 1.91512 -0.00004 0.00003 -0.00014 -0.00011 1.91501 A33 1.79390 -0.00003 0.00002 -0.00015 -0.00013 1.79377 D1 -3.11698 0.00001 -0.00009 0.00086 0.00077 -3.11621 D2 -0.93702 0.00000 -0.00007 0.00063 0.00056 -0.93647 D3 1.16518 0.00000 -0.00006 0.00080 0.00074 1.16593 D4 -1.02898 0.00001 -0.00009 0.00090 0.00081 -1.02817 D5 1.15098 0.00000 -0.00007 0.00066 0.00060 1.15157 D6 -3.03000 0.00000 -0.00005 0.00083 0.00078 -3.02922 D7 1.05216 0.00001 -0.00008 0.00087 0.00078 1.05294 D8 -3.05107 0.00000 -0.00007 0.00063 0.00057 -3.05050 D9 -0.94886 0.00000 -0.00005 0.00081 0.00075 -0.94811 D10 3.02059 0.00000 0.00024 -0.00018 0.00006 3.02065 D11 -1.13836 0.00000 0.00022 -0.00019 0.00003 -1.13833 D12 0.94460 0.00001 0.00029 -0.00027 0.00002 0.94462 D13 -1.05756 0.00000 0.00025 -0.00031 -0.00006 -1.05763 D14 1.06668 0.00000 0.00023 -0.00033 -0.00009 1.06659 D15 -3.13355 0.00001 0.00031 -0.00041 -0.00010 -3.13365 D16 0.95100 -0.00001 0.00019 -0.00031 -0.00012 0.95089 D17 3.07525 0.00000 0.00017 -0.00032 -0.00015 3.07510 D18 -1.12498 0.00000 0.00025 -0.00040 -0.00016 -1.12513 D19 2.81074 0.00000 0.00001 0.00028 0.00029 2.81103 D20 0.73898 -0.00001 0.00002 0.00023 0.00025 0.73923 D21 -1.30547 0.00001 0.00005 0.00035 0.00040 -1.30507 D22 1.23729 0.00000 0.00005 0.00029 0.00034 1.23763 D23 -0.78226 0.00000 0.00005 0.00034 0.00040 -0.78186 D24 -2.91518 0.00000 0.00004 0.00032 0.00036 -2.91482 D25 -2.94061 0.00000 0.00004 0.00031 0.00035 -2.94026 D26 1.32302 0.00001 0.00005 0.00036 0.00041 1.32343 D27 -0.80989 0.00000 0.00004 0.00033 0.00037 -0.80953 D28 -0.89507 0.00000 0.00000 0.00025 0.00026 -0.89482 D29 -2.91462 0.00000 0.00001 0.00030 0.00031 -2.91431 D30 1.23564 0.00000 0.00000 0.00028 0.00027 1.23592 D31 1.54340 -0.00002 0.00017 -0.00140 -0.00123 1.54217 D32 -0.53320 -0.00001 0.00021 -0.00149 -0.00128 -0.53448 D33 -2.60109 0.00000 0.00023 -0.00139 -0.00116 -2.60225 D34 1.08639 0.00000 0.00001 -0.00021 -0.00019 1.08619 D35 -3.10315 0.00000 0.00002 -0.00023 -0.00021 -3.10336 D36 -1.00712 0.00000 0.00003 -0.00018 -0.00015 -1.00728 D37 -3.07841 0.00000 0.00000 -0.00019 -0.00019 -3.07860 D38 -0.98476 0.00000 0.00001 -0.00022 -0.00021 -0.98497 D39 1.11126 0.00000 0.00001 -0.00016 -0.00015 1.11111 D40 -1.02805 0.00000 -0.00001 -0.00025 -0.00026 -1.02831 D41 1.06560 -0.00001 0.00000 -0.00027 -0.00028 1.06532 D42 -3.12156 0.00000 0.00000 -0.00022 -0.00022 -3.12178 D43 -1.51776 0.00000 0.00006 -0.00029 -0.00023 -1.51799 Item Value Threshold Converged? Maximum Force 0.000090 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.002771 0.001800 NO RMS Displacement 0.000594 0.001200 YES Predicted change in Energy=-8.625687D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.939707 -1.706574 -1.066415 2 1 0 -0.865214 -1.097376 -1.965627 3 1 0 -0.152035 -2.457388 -1.095272 4 1 0 -1.899486 -2.219434 -1.059921 5 6 0 -0.789561 -0.855917 0.173553 6 1 0 -0.836393 -1.455226 1.083206 7 6 0 0.471416 0.010780 0.212480 8 1 0 0.410272 0.665782 1.084165 9 6 0 1.740440 -0.828837 0.274598 10 1 0 1.885198 -1.317291 -0.691173 11 1 0 1.592865 -1.622612 1.010278 12 6 0 2.969419 -0.003514 0.629189 13 1 0 2.868030 0.440542 1.620156 14 1 0 3.865370 -0.623083 0.628156 15 1 0 3.111431 0.802362 -0.088965 16 8 0 -1.966141 0.008822 0.206565 17 8 0 -2.178368 0.506991 1.390018 18 1 0 -1.005724 1.843385 -1.000052 19 8 0 0.579722 0.824234 -0.948240 20 8 0 -0.101649 2.053153 -0.737779 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088693 0.000000 3 H 1.088569 1.765156 0.000000 4 H 1.088229 1.774552 1.763932 0.000000 5 C 1.511185 2.154093 2.140342 2.147690 0.000000 6 H 2.166731 3.069898 2.493681 2.511409 1.090336 7 C 2.564399 2.785451 2.861950 3.494858 1.530601 8 H 3.474984 3.746575 3.849718 4.272770 2.141117 9 C 3.122808 3.446760 2.847838 4.118709 2.532163 10 H 2.876184 3.039303 2.369268 3.908154 2.848675 11 H 3.276221 3.895387 2.859173 4.103466 2.638917 12 C 4.588764 4.757522 4.328826 5.609780 3.881253 13 H 5.130948 5.400013 4.989222 6.081734 4.141429 14 H 5.209059 5.415819 4.740720 6.215425 4.682869 15 H 4.864349 4.790049 4.721105 5.931551 4.246945 16 O 2.369942 2.674721 3.326853 2.563895 1.460550 17 O 3.531036 3.944455 4.366948 3.676054 2.294797 18 H 3.551192 3.098411 4.385715 4.160395 2.951323 19 O 2.954254 2.610652 3.365432 3.927195 2.440546 20 O 3.865991 3.466479 4.524966 4.646611 3.125130 6 7 8 9 10 6 H 0.000000 7 C 2.148884 0.000000 8 H 2.460254 1.092063 0.000000 9 C 2.772415 1.522905 2.158387 0.000000 10 H 3.251847 2.139893 3.042994 1.091904 0.000000 11 H 2.436110 2.135907 2.576962 1.092283 1.753173 12 C 4.098512 2.532562 2.684062 1.522262 2.155204 13 H 4.195831 2.812473 2.525587 2.166404 3.065644 14 H 4.796469 3.477571 3.715753 2.163947 2.478636 15 H 4.696382 2.772571 2.948075 2.161621 2.521752 16 O 2.046525 2.437564 2.617082 3.800664 4.171010 17 O 2.396941 2.941798 2.611478 4.287850 4.916496 18 H 3.905057 2.647756 2.781322 4.038183 4.294498 19 O 3.365724 1.421516 2.045603 2.361195 2.521206 20 O 4.020517 2.324367 2.346559 3.567081 3.912752 11 12 13 14 15 11 H 0.000000 12 C 2.159075 0.000000 13 H 2.500919 1.090632 0.000000 14 H 2.511843 1.089310 1.763533 0.000000 15 H 3.065106 1.088737 1.763874 1.764817 0.000000 16 O 3.996755 4.953636 5.055079 5.880779 5.147696 17 O 4.347598 5.228688 5.052079 6.195504 5.500600 18 H 4.775691 4.676240 4.882564 5.697551 4.343360 19 O 3.293829 2.980621 3.461247 3.921127 2.673645 20 O 4.408892 3.940804 4.120602 4.976470 3.508464 16 17 18 19 20 16 O 0.000000 17 O 1.301451 0.000000 18 H 2.396653 2.978838 0.000000 19 O 2.912026 3.629760 1.885469 0.000000 20 O 2.923595 3.351253 0.964439 1.420846 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.939587 -1.706314 -1.068923 2 1 0 -0.867982 -1.096195 -1.967744 3 1 0 -0.149345 -2.454374 -1.099018 4 1 0 -1.897578 -2.222500 -1.061983 5 6 0 -0.791314 -0.856063 0.171549 6 1 0 -0.835285 -1.456205 1.080796 7 6 0 0.466686 0.014967 0.210034 8 1 0 0.404030 0.669107 1.082260 9 6 0 1.738664 -0.820296 0.270432 10 1 0 1.884277 -1.307529 -0.695827 11 1 0 1.594475 -1.615123 1.005647 12 6 0 2.965084 0.009015 0.624578 13 1 0 2.863015 0.451981 1.615962 14 1 0 3.863174 -0.607446 0.622310 15 1 0 3.103683 0.815911 -0.093098 16 8 0 -1.970853 0.004572 0.206220 17 8 0 -2.183779 0.501124 1.390227 18 1 0 -1.017838 1.843344 -0.999858 19 8 0 0.571172 0.829652 -0.950173 20 8 0 -0.114268 2.056048 -0.738208 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0498736 1.1484676 0.9910769 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 509.2818789697 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 = 509.2695102428 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.10D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-b03.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000051 -0.000070 -0.000134 Ang= 0.02 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.863261441 A.U. after 12 cycles NFock= 12 Conv=0.82D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003820 0.000004074 -0.000000127 2 1 0.000000875 -0.000000192 -0.000001595 3 1 0.000001751 0.000000955 0.000003761 4 1 -0.000001444 0.000000408 0.000001606 5 6 0.000009969 -0.000014575 0.000010222 6 1 0.000005368 -0.000001474 0.000002708 7 6 -0.000019276 0.000010350 -0.000015285 8 1 0.000002909 -0.000002598 0.000005195 9 6 0.000003060 -0.000007778 0.000004178 10 1 -0.000004495 -0.000000905 -0.000005771 11 1 0.000003279 -0.000001749 -0.000001469 12 6 -0.000001503 0.000001818 -0.000002539 13 1 0.000000707 0.000001940 0.000000642 14 1 -0.000003267 0.000000206 -0.000002554 15 1 0.000000388 0.000003340 -0.000002957 16 8 -0.000014053 0.000012619 0.000022080 17 8 0.000005255 -0.000013113 -0.000021132 18 1 0.000006146 0.000013603 0.000003749 19 8 0.000023763 -0.000019417 0.000005171 20 8 -0.000023251 0.000012486 -0.000005885 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023763 RMS 0.000009042 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000029198 RMS 0.000007260 Search for a local minimum. Step number 8 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -9.67D-08 DEPred=-8.63D-08 R= 1.12D+00 Trust test= 1.12D+00 RLast= 3.38D-03 DXMaxT set to 4.03D-01 ITU= 0 0 1 1 1 0 1 0 Eigenvalues --- 0.00305 0.00325 0.00388 0.00395 0.00718 Eigenvalues --- 0.01065 0.01355 0.03517 0.03715 0.04279 Eigenvalues --- 0.04812 0.05089 0.05336 0.05523 0.05556 Eigenvalues --- 0.05681 0.05804 0.07425 0.08091 0.08322 Eigenvalues --- 0.12168 0.15379 0.15931 0.15996 0.16006 Eigenvalues --- 0.16011 0.16144 0.16352 0.16762 0.17721 Eigenvalues --- 0.19209 0.20195 0.22460 0.26031 0.27203 Eigenvalues --- 0.29081 0.29470 0.29906 0.32272 0.33777 Eigenvalues --- 0.33958 0.34047 0.34062 0.34157 0.34275 Eigenvalues --- 0.34292 0.34311 0.34338 0.34770 0.35802 Eigenvalues --- 0.38174 0.45237 0.50841 0.57382 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 0.90393 0.11598 -0.00857 -0.01251 0.00117 Iteration 1 RMS(Cart)= 0.00031136 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05733 0.00000 0.00000 -0.00001 0.00000 2.05733 R2 2.05710 0.00000 0.00001 -0.00002 -0.00001 2.05708 R3 2.05645 0.00000 0.00001 -0.00002 -0.00001 2.05645 R4 2.85573 -0.00001 0.00000 0.00000 -0.00001 2.85572 R5 2.06044 0.00000 0.00001 -0.00001 -0.00001 2.06043 R6 2.89242 0.00000 0.00001 -0.00002 -0.00001 2.89241 R7 2.76004 0.00001 0.00001 -0.00002 -0.00001 2.76003 R8 2.06370 0.00000 0.00000 0.00000 0.00000 2.06370 R9 2.87787 0.00000 -0.00001 0.00003 0.00002 2.87789 R10 2.68628 0.00000 0.00002 -0.00006 -0.00004 2.68624 R11 2.06340 0.00000 0.00001 -0.00001 0.00000 2.06340 R12 2.06412 0.00000 0.00001 -0.00002 -0.00001 2.06411 R13 2.87666 0.00000 -0.00001 0.00002 0.00001 2.87667 R14 2.06100 0.00000 0.00001 -0.00001 -0.00001 2.06099 R15 2.05850 0.00000 0.00001 -0.00002 -0.00002 2.05848 R16 2.05742 0.00000 0.00001 -0.00001 0.00000 2.05741 R17 2.45939 -0.00003 0.00002 -0.00006 -0.00005 2.45934 R18 1.82253 -0.00001 0.00002 -0.00006 -0.00004 1.82248 R19 2.68501 0.00003 0.00002 0.00002 0.00004 2.68505 A1 1.89077 0.00000 0.00000 0.00000 0.00000 1.89077 A2 1.90603 0.00000 0.00000 0.00001 0.00001 1.90604 A3 1.93471 0.00000 0.00000 0.00002 0.00002 1.93473 A4 1.88944 0.00000 0.00000 0.00000 0.00001 1.88945 A5 1.91570 -0.00001 0.00000 -0.00003 -0.00003 1.91568 A6 1.92625 0.00000 0.00000 -0.00001 -0.00001 1.92624 A7 1.95076 0.00000 -0.00001 0.00000 0.00000 1.95075 A8 2.00586 -0.00001 0.00000 -0.00006 -0.00006 2.00579 A9 1.84604 0.00000 -0.00001 0.00003 0.00002 1.84607 A10 1.90224 0.00000 0.00001 -0.00006 -0.00005 1.90219 A11 1.84624 0.00000 0.00000 0.00003 0.00002 1.84626 A12 1.90481 0.00001 0.00000 0.00007 0.00008 1.90489 A13 1.88999 0.00000 0.00000 0.00005 0.00005 1.89004 A14 1.95557 -0.00002 -0.00002 -0.00008 -0.00010 1.95547 A15 1.94554 0.00002 0.00001 0.00012 0.00013 1.94567 A16 1.92279 0.00001 0.00000 -0.00002 -0.00002 1.92277 A17 1.88894 0.00000 0.00000 0.00005 0.00005 1.88899 A18 1.86013 -0.00001 0.00000 -0.00011 -0.00010 1.86002 A19 1.89761 0.00000 0.00001 -0.00006 -0.00006 1.89755 A20 1.89183 0.00000 0.00000 0.00003 0.00003 1.89186 A21 1.96420 -0.00001 -0.00002 0.00003 0.00001 1.96421 A22 1.86350 0.00000 0.00000 -0.00001 -0.00001 1.86350 A23 1.91934 0.00000 0.00000 0.00000 0.00000 1.91935 A24 1.92430 0.00000 0.00000 0.00001 0.00001 1.92431 A25 1.93622 0.00000 0.00000 0.00000 0.00000 1.93622 A26 1.93418 0.00000 -0.00001 0.00000 -0.00001 1.93417 A27 1.93154 0.00000 0.00000 0.00002 0.00002 1.93155 A28 1.88483 0.00000 0.00000 -0.00001 0.00000 1.88483 A29 1.88609 0.00000 0.00000 -0.00001 0.00000 1.88609 A30 1.88924 0.00000 0.00000 0.00000 0.00000 1.88924 A31 1.95902 0.00000 0.00000 0.00000 0.00000 1.95902 A32 1.91501 0.00002 0.00002 0.00003 0.00004 1.91506 A33 1.79377 0.00002 0.00002 0.00006 0.00008 1.79385 D1 -3.11621 0.00000 -0.00005 0.00036 0.00031 -3.11590 D2 -0.93647 0.00000 -0.00004 0.00023 0.00019 -0.93628 D3 1.16593 0.00000 -0.00004 0.00030 0.00027 1.16619 D4 -1.02817 0.00000 -0.00005 0.00036 0.00031 -1.02787 D5 1.15157 0.00000 -0.00004 0.00023 0.00019 1.15176 D6 -3.02922 0.00000 -0.00004 0.00030 0.00026 -3.02896 D7 1.05294 0.00000 -0.00005 0.00033 0.00029 1.05323 D8 -3.05050 0.00000 -0.00004 0.00021 0.00017 -3.05033 D9 -0.94811 0.00000 -0.00004 0.00028 0.00025 -0.94786 D10 3.02065 0.00001 0.00004 0.00035 0.00038 3.02103 D11 -1.13833 0.00000 0.00003 0.00029 0.00032 -1.13800 D12 0.94462 -0.00001 0.00003 0.00018 0.00022 0.94484 D13 -1.05763 0.00000 0.00004 0.00025 0.00029 -1.05734 D14 1.06659 0.00000 0.00003 0.00020 0.00023 1.06682 D15 -3.13365 -0.00001 0.00003 0.00009 0.00012 -3.13353 D16 0.95089 0.00001 0.00004 0.00029 0.00034 0.95122 D17 3.07510 0.00000 0.00004 0.00024 0.00028 3.07538 D18 -1.12513 -0.00001 0.00004 0.00013 0.00017 -1.12496 D19 2.81103 0.00000 0.00000 -0.00005 -0.00005 2.81098 D20 0.73923 0.00000 0.00001 -0.00008 -0.00007 0.73917 D21 -1.30507 -0.00001 0.00000 -0.00006 -0.00007 -1.30514 D22 1.23763 0.00000 -0.00002 -0.00013 -0.00015 1.23748 D23 -0.78186 0.00000 -0.00003 -0.00010 -0.00013 -0.78200 D24 -2.91482 0.00000 -0.00002 -0.00015 -0.00018 -2.91500 D25 -2.94026 0.00000 -0.00003 -0.00014 -0.00018 -2.94043 D26 1.32343 0.00000 -0.00004 -0.00011 -0.00016 1.32328 D27 -0.80953 0.00000 -0.00003 -0.00017 -0.00020 -0.80973 D28 -0.89482 -0.00001 -0.00003 -0.00016 -0.00019 -0.89501 D29 -2.91431 0.00000 -0.00004 -0.00013 -0.00017 -2.91448 D30 1.23592 -0.00001 -0.00003 -0.00019 -0.00021 1.23570 D31 1.54217 0.00001 0.00007 0.00010 0.00017 1.54234 D32 -0.53448 0.00000 0.00006 -0.00006 0.00000 -0.53447 D33 -2.60225 0.00000 0.00005 0.00000 0.00006 -2.60219 D34 1.08619 0.00000 0.00001 -0.00003 -0.00002 1.08617 D35 -3.10336 0.00000 0.00001 -0.00004 -0.00003 -3.10339 D36 -1.00728 0.00000 0.00000 -0.00003 -0.00003 -1.00730 D37 -3.07860 0.00000 0.00001 -0.00009 -0.00008 -3.07868 D38 -0.98497 0.00000 0.00001 -0.00010 -0.00009 -0.98506 D39 1.11111 0.00000 0.00001 -0.00009 -0.00009 1.11103 D40 -1.02831 0.00000 0.00002 -0.00009 -0.00008 -1.02839 D41 1.06532 0.00000 0.00002 -0.00011 -0.00009 1.06523 D42 -3.12178 0.00000 0.00001 -0.00010 -0.00008 -3.12186 D43 -1.51799 -0.00001 0.00017 -0.00061 -0.00044 -1.51842 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001226 0.001800 YES RMS Displacement 0.000311 0.001200 YES Predicted change in Energy=-1.413089D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0887 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0886 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0882 -DE/DX = 0.0 ! ! R4 R(1,5) 1.5112 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0903 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5306 -DE/DX = 0.0 ! ! R7 R(5,16) 1.4605 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0921 -DE/DX = 0.0 ! ! R9 R(7,9) 1.5229 -DE/DX = 0.0 ! ! R10 R(7,19) 1.4215 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0919 -DE/DX = 0.0 ! ! R12 R(9,11) 1.0923 -DE/DX = 0.0 ! ! R13 R(9,12) 1.5223 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0906 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0893 -DE/DX = 0.0 ! ! R16 R(12,15) 1.0887 -DE/DX = 0.0 ! ! R17 R(16,17) 1.3015 -DE/DX = 0.0 ! ! R18 R(18,20) 0.9644 -DE/DX = 0.0 ! ! R19 R(19,20) 1.4208 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.3332 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.2075 -DE/DX = 0.0 ! ! A3 A(2,1,5) 110.8508 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.257 -DE/DX = 0.0 ! ! A5 A(3,1,5) 109.7617 -DE/DX = 0.0 ! ! A6 A(4,1,5) 110.3662 -DE/DX = 0.0 ! ! A7 A(1,5,6) 111.7701 -DE/DX = 0.0 ! ! A8 A(1,5,7) 114.9272 -DE/DX = 0.0 ! ! A9 A(1,5,16) 105.7704 -DE/DX = 0.0 ! ! A10 A(6,5,7) 108.9903 -DE/DX = 0.0 ! ! A11 A(6,5,16) 105.7817 -DE/DX = 0.0 ! ! A12 A(7,5,16) 109.1376 -DE/DX = 0.0 ! ! A13 A(5,7,8) 108.2884 -DE/DX = 0.0 ! ! A14 A(5,7,9) 112.0462 -DE/DX = 0.0 ! ! A15 A(5,7,19) 111.4712 -DE/DX = 0.0 ! ! A16 A(8,7,9) 110.168 -DE/DX = 0.0 ! ! A17 A(8,7,19) 108.2282 -DE/DX = 0.0 ! ! A18 A(9,7,19) 106.5773 -DE/DX = 0.0 ! ! A19 A(7,9,10) 108.725 -DE/DX = 0.0 ! ! A20 A(7,9,11) 108.3936 -DE/DX = 0.0 ! ! A21 A(7,9,12) 112.5405 -DE/DX = 0.0 ! ! A22 A(10,9,11) 106.7709 -DE/DX = 0.0 ! ! A23 A(10,9,12) 109.9703 -DE/DX = 0.0 ! ! A24 A(11,9,12) 110.2543 -DE/DX = 0.0 ! ! A25 A(9,12,13) 110.9372 -DE/DX = 0.0 ! ! A26 A(9,12,14) 110.8203 -DE/DX = 0.0 ! ! A27 A(9,12,15) 110.6689 -DE/DX = 0.0 ! ! A28 A(13,12,14) 107.9931 -DE/DX = 0.0 ! ! A29 A(13,12,15) 108.065 -DE/DX = 0.0 ! ! A30 A(14,12,15) 108.2456 -DE/DX = 0.0 ! ! A31 A(5,16,17) 112.2438 -DE/DX = 0.0 ! ! A32 A(7,19,20) 109.7221 -DE/DX = 0.0 ! ! A33 A(18,20,19) 102.7756 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) -178.5457 -DE/DX = 0.0 ! ! D2 D(2,1,5,7) -53.6556 -DE/DX = 0.0 ! ! D3 D(2,1,5,16) 66.8026 -DE/DX = 0.0 ! ! D4 D(3,1,5,6) -58.9099 -DE/DX = 0.0 ! ! D5 D(3,1,5,7) 65.9802 -DE/DX = 0.0 ! ! D6 D(3,1,5,16) -173.5616 -DE/DX = 0.0 ! ! D7 D(4,1,5,6) 60.329 -DE/DX = 0.0 ! ! D8 D(4,1,5,7) -174.781 -DE/DX = 0.0 ! ! D9 D(4,1,5,16) -54.3227 -DE/DX = 0.0 ! ! D10 D(1,5,7,8) 173.0703 -DE/DX = 0.0 ! ! D11 D(1,5,7,9) -65.2213 -DE/DX = 0.0 ! ! D12 D(1,5,7,19) 54.123 -DE/DX = 0.0 ! ! D13 D(6,5,7,8) -60.5976 -DE/DX = 0.0 ! ! D14 D(6,5,7,9) 61.1109 -DE/DX = 0.0 ! ! D15 D(6,5,7,19) -179.5449 -DE/DX = 0.0 ! ! D16 D(16,5,7,8) 54.4818 -DE/DX = 0.0 ! ! D17 D(16,5,7,9) 176.1903 -DE/DX = 0.0 ! ! D18 D(16,5,7,19) -64.4654 -DE/DX = 0.0 ! ! D19 D(1,5,16,17) 161.0603 -DE/DX = 0.0 ! ! D20 D(6,5,16,17) 42.355 -DE/DX = 0.0 ! ! D21 D(7,5,16,17) -74.7751 -DE/DX = 0.0 ! ! D22 D(5,7,9,10) 70.9111 -DE/DX = 0.0 ! ! D23 D(5,7,9,11) -44.7974 -DE/DX = 0.0 ! ! D24 D(5,7,9,12) -167.0069 -DE/DX = 0.0 ! ! D25 D(8,7,9,10) -168.4644 -DE/DX = 0.0 ! ! D26 D(8,7,9,11) 75.8271 -DE/DX = 0.0 ! ! D27 D(8,7,9,12) -46.3824 -DE/DX = 0.0 ! ! D28 D(19,7,9,10) -51.2692 -DE/DX = 0.0 ! ! D29 D(19,7,9,11) -166.9777 -DE/DX = 0.0 ! ! D30 D(19,7,9,12) 70.8128 -DE/DX = 0.0 ! ! D31 D(5,7,19,20) 88.3599 -DE/DX = 0.0 ! ! D32 D(8,7,19,20) -30.6232 -DE/DX = 0.0 ! ! D33 D(9,7,19,20) -149.0977 -DE/DX = 0.0 ! ! D34 D(7,9,12,13) 62.2342 -DE/DX = 0.0 ! ! D35 D(7,9,12,14) -177.8095 -DE/DX = 0.0 ! ! D36 D(7,9,12,15) -57.7126 -DE/DX = 0.0 ! ! D37 D(10,9,12,13) -176.391 -DE/DX = 0.0 ! ! D38 D(10,9,12,14) -56.4347 -DE/DX = 0.0 ! ! D39 D(10,9,12,15) 63.6622 -DE/DX = 0.0 ! ! D40 D(11,9,12,13) -58.918 -DE/DX = 0.0 ! ! D41 D(11,9,12,14) 61.0383 -DE/DX = 0.0 ! ! D42 D(11,9,12,15) -178.8648 -DE/DX = 0.0 ! ! D43 D(7,19,20,18) -86.9742 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.939707 -1.706574 -1.066415 2 1 0 -0.865214 -1.097376 -1.965627 3 1 0 -0.152035 -2.457388 -1.095272 4 1 0 -1.899486 -2.219434 -1.059921 5 6 0 -0.789561 -0.855917 0.173553 6 1 0 -0.836393 -1.455226 1.083206 7 6 0 0.471416 0.010780 0.212480 8 1 0 0.410272 0.665782 1.084165 9 6 0 1.740440 -0.828837 0.274598 10 1 0 1.885198 -1.317291 -0.691173 11 1 0 1.592865 -1.622612 1.010278 12 6 0 2.969419 -0.003514 0.629189 13 1 0 2.868030 0.440542 1.620156 14 1 0 3.865370 -0.623083 0.628156 15 1 0 3.111431 0.802362 -0.088965 16 8 0 -1.966141 0.008822 0.206565 17 8 0 -2.178368 0.506991 1.390018 18 1 0 -1.005724 1.843385 -1.000052 19 8 0 0.579722 0.824234 -0.948240 20 8 0 -0.101649 2.053153 -0.737779 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088693 0.000000 3 H 1.088569 1.765156 0.000000 4 H 1.088229 1.774552 1.763932 0.000000 5 C 1.511185 2.154093 2.140342 2.147690 0.000000 6 H 2.166731 3.069898 2.493681 2.511409 1.090336 7 C 2.564399 2.785451 2.861950 3.494858 1.530601 8 H 3.474984 3.746575 3.849718 4.272770 2.141117 9 C 3.122808 3.446760 2.847838 4.118709 2.532163 10 H 2.876184 3.039303 2.369268 3.908154 2.848675 11 H 3.276221 3.895387 2.859173 4.103466 2.638917 12 C 4.588764 4.757522 4.328826 5.609780 3.881253 13 H 5.130948 5.400013 4.989222 6.081734 4.141429 14 H 5.209059 5.415819 4.740720 6.215425 4.682869 15 H 4.864349 4.790049 4.721105 5.931551 4.246945 16 O 2.369942 2.674721 3.326853 2.563895 1.460550 17 O 3.531036 3.944455 4.366948 3.676054 2.294797 18 H 3.551192 3.098411 4.385715 4.160395 2.951323 19 O 2.954254 2.610652 3.365432 3.927195 2.440546 20 O 3.865991 3.466479 4.524966 4.646611 3.125130 6 7 8 9 10 6 H 0.000000 7 C 2.148884 0.000000 8 H 2.460254 1.092063 0.000000 9 C 2.772415 1.522905 2.158387 0.000000 10 H 3.251847 2.139893 3.042994 1.091904 0.000000 11 H 2.436110 2.135907 2.576962 1.092283 1.753173 12 C 4.098512 2.532562 2.684062 1.522262 2.155204 13 H 4.195831 2.812473 2.525587 2.166404 3.065644 14 H 4.796469 3.477571 3.715753 2.163947 2.478636 15 H 4.696382 2.772571 2.948075 2.161621 2.521752 16 O 2.046525 2.437564 2.617082 3.800664 4.171010 17 O 2.396941 2.941798 2.611478 4.287850 4.916496 18 H 3.905057 2.647756 2.781322 4.038183 4.294498 19 O 3.365724 1.421516 2.045603 2.361195 2.521206 20 O 4.020517 2.324367 2.346559 3.567081 3.912752 11 12 13 14 15 11 H 0.000000 12 C 2.159075 0.000000 13 H 2.500919 1.090632 0.000000 14 H 2.511843 1.089310 1.763533 0.000000 15 H 3.065106 1.088737 1.763874 1.764817 0.000000 16 O 3.996755 4.953636 5.055079 5.880779 5.147696 17 O 4.347598 5.228688 5.052079 6.195504 5.500600 18 H 4.775691 4.676240 4.882564 5.697551 4.343360 19 O 3.293829 2.980621 3.461247 3.921127 2.673645 20 O 4.408892 3.940804 4.120602 4.976470 3.508464 16 17 18 19 20 16 O 0.000000 17 O 1.301451 0.000000 18 H 2.396653 2.978838 0.000000 19 O 2.912026 3.629760 1.885469 0.000000 20 O 2.923595 3.351253 0.964439 1.420846 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.939587 -1.706314 -1.068923 2 1 0 -0.867982 -1.096195 -1.967744 3 1 0 -0.149345 -2.454374 -1.099018 4 1 0 -1.897578 -2.222500 -1.061983 5 6 0 -0.791314 -0.856063 0.171549 6 1 0 -0.835285 -1.456205 1.080796 7 6 0 0.466686 0.014967 0.210034 8 1 0 0.404030 0.669107 1.082260 9 6 0 1.738664 -0.820296 0.270432 10 1 0 1.884277 -1.307529 -0.695827 11 1 0 1.594475 -1.615123 1.005647 12 6 0 2.965084 0.009015 0.624578 13 1 0 2.863015 0.451981 1.615962 14 1 0 3.863174 -0.607446 0.622310 15 1 0 3.103683 0.815911 -0.093098 16 8 0 -1.970853 0.004572 0.206220 17 8 0 -2.183779 0.501124 1.390227 18 1 0 -1.017838 1.843344 -0.999858 19 8 0 0.571172 0.829652 -0.950173 20 8 0 -0.114268 2.056048 -0.738208 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0498736 1.1484676 0.9910769 ********************************************************************** 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 -- -19.38212 -19.33115 -19.31986 -19.31179 -10.36478 Alpha occ. eigenvalues -- -10.35441 -10.30203 -10.29771 -10.28024 -1.31701 Alpha occ. eigenvalues -- -1.24249 -1.03281 -0.99504 -0.89618 -0.85777 Alpha occ. eigenvalues -- -0.79748 -0.73042 -0.69337 -0.64740 -0.62471 Alpha occ. eigenvalues -- -0.62195 -0.58556 -0.56436 -0.55291 -0.54575 Alpha occ. eigenvalues -- -0.52087 -0.50365 -0.49887 -0.47819 -0.46502 Alpha occ. eigenvalues -- -0.45037 -0.44045 -0.43246 -0.39258 -0.38556 Alpha occ. eigenvalues -- -0.37579 -0.35631 Alpha virt. eigenvalues -- 0.02661 0.03421 0.03801 0.04227 0.05404 Alpha virt. eigenvalues -- 0.05594 0.05685 0.06104 0.06769 0.07873 Alpha virt. eigenvalues -- 0.08247 0.09952 0.10384 0.10927 0.11363 Alpha virt. eigenvalues -- 0.11451 0.11872 0.12051 0.12240 0.12845 Alpha virt. eigenvalues -- 0.13320 0.14078 0.14532 0.14548 0.15100 Alpha virt. eigenvalues -- 0.15159 0.15761 0.16236 0.16876 0.17503 Alpha virt. eigenvalues -- 0.18494 0.19722 0.20061 0.20483 0.20894 Alpha virt. eigenvalues -- 0.21147 0.21911 0.22081 0.22586 0.23212 Alpha virt. eigenvalues -- 0.23431 0.23573 0.24111 0.24786 0.25575 Alpha virt. eigenvalues -- 0.25995 0.26220 0.26639 0.26869 0.27753 Alpha virt. eigenvalues -- 0.28275 0.28571 0.28967 0.29436 0.30565 Alpha virt. eigenvalues -- 0.31217 0.31782 0.32297 0.32486 0.33017 Alpha virt. eigenvalues -- 0.33352 0.33541 0.34944 0.35308 0.36281 Alpha virt. eigenvalues -- 0.36486 0.36725 0.37219 0.38152 0.38557 Alpha virt. eigenvalues -- 0.38714 0.38988 0.39717 0.39741 0.40265 Alpha virt. eigenvalues -- 0.40593 0.40876 0.41190 0.42131 0.42519 Alpha virt. eigenvalues -- 0.42876 0.43458 0.43923 0.44542 0.45016 Alpha virt. eigenvalues -- 0.45106 0.45441 0.45772 0.46452 0.46857 Alpha virt. eigenvalues -- 0.47290 0.48044 0.48844 0.49351 0.50529 Alpha virt. eigenvalues -- 0.51028 0.51381 0.51604 0.52023 0.52359 Alpha virt. eigenvalues -- 0.53045 0.53845 0.54299 0.55304 0.55696 Alpha virt. eigenvalues -- 0.55817 0.56602 0.56828 0.57910 0.58603 Alpha virt. eigenvalues -- 0.59099 0.59587 0.59713 0.60252 0.60904 Alpha virt. eigenvalues -- 0.61526 0.61698 0.63282 0.63508 0.64738 Alpha virt. eigenvalues -- 0.65591 0.66564 0.67435 0.68032 0.69276 Alpha virt. eigenvalues -- 0.70081 0.71030 0.71465 0.72566 0.74142 Alpha virt. eigenvalues -- 0.74457 0.75095 0.75749 0.76513 0.77299 Alpha virt. eigenvalues -- 0.77424 0.78010 0.78114 0.78984 0.79587 Alpha virt. eigenvalues -- 0.80281 0.80647 0.82058 0.82729 0.82811 Alpha virt. eigenvalues -- 0.83439 0.84243 0.84464 0.85730 0.86092 Alpha virt. eigenvalues -- 0.86915 0.87200 0.87836 0.88298 0.89180 Alpha virt. eigenvalues -- 0.89738 0.90582 0.90664 0.91713 0.92694 Alpha virt. eigenvalues -- 0.92835 0.93883 0.94059 0.94402 0.95386 Alpha virt. eigenvalues -- 0.95883 0.96752 0.96911 0.97541 0.98595 Alpha virt. eigenvalues -- 0.98810 0.99898 1.00101 1.01156 1.01209 Alpha virt. eigenvalues -- 1.01796 1.02475 1.02885 1.03487 1.03932 Alpha virt. eigenvalues -- 1.04604 1.05170 1.06409 1.07019 1.07167 Alpha virt. eigenvalues -- 1.08200 1.09010 1.10144 1.10309 1.11091 Alpha virt. eigenvalues -- 1.11345 1.12643 1.13182 1.13595 1.14623 Alpha virt. eigenvalues -- 1.15418 1.16810 1.17574 1.18418 1.18593 Alpha virt. eigenvalues -- 1.19373 1.20265 1.20992 1.21546 1.22116 Alpha virt. eigenvalues -- 1.23165 1.23903 1.24734 1.25169 1.25721 Alpha virt. eigenvalues -- 1.26539 1.27614 1.28003 1.28648 1.29927 Alpha virt. eigenvalues -- 1.30319 1.31322 1.32773 1.33458 1.34477 Alpha virt. eigenvalues -- 1.35241 1.35326 1.35800 1.36838 1.38436 Alpha virt. eigenvalues -- 1.38835 1.40198 1.41620 1.42536 1.43807 Alpha virt. eigenvalues -- 1.44196 1.44482 1.45177 1.46078 1.46776 Alpha virt. eigenvalues -- 1.47158 1.48779 1.49715 1.50080 1.50607 Alpha virt. eigenvalues -- 1.51107 1.52299 1.53352 1.54146 1.54600 Alpha virt. eigenvalues -- 1.54917 1.55720 1.55809 1.56625 1.57419 Alpha virt. eigenvalues -- 1.58531 1.59647 1.60501 1.60702 1.61189 Alpha virt. eigenvalues -- 1.61551 1.62442 1.62632 1.63070 1.63501 Alpha virt. eigenvalues -- 1.64422 1.65329 1.65969 1.67168 1.67912 Alpha virt. eigenvalues -- 1.69330 1.70486 1.71612 1.71723 1.72772 Alpha virt. eigenvalues -- 1.73299 1.74253 1.75153 1.75857 1.76309 Alpha virt. eigenvalues -- 1.76498 1.78315 1.78889 1.80652 1.80944 Alpha virt. eigenvalues -- 1.82299 1.83950 1.84243 1.84692 1.86371 Alpha virt. eigenvalues -- 1.86528 1.87222 1.88255 1.89033 1.89720 Alpha virt. eigenvalues -- 1.90376 1.91562 1.91988 1.92805 1.93593 Alpha virt. eigenvalues -- 1.96179 1.96532 1.97506 1.99513 2.00137 Alpha virt. eigenvalues -- 2.01406 2.02271 2.03008 2.05115 2.05569 Alpha virt. eigenvalues -- 2.05935 2.07900 2.08227 2.09020 2.09767 Alpha virt. eigenvalues -- 2.11747 2.12017 2.12831 2.13636 2.14396 Alpha virt. eigenvalues -- 2.15111 2.16161 2.16885 2.17688 2.19293 Alpha virt. eigenvalues -- 2.20086 2.21043 2.21543 2.23263 2.23854 Alpha virt. eigenvalues -- 2.25187 2.26927 2.27286 2.28371 2.30437 Alpha virt. eigenvalues -- 2.31556 2.32619 2.33731 2.34629 2.35397 Alpha virt. eigenvalues -- 2.35857 2.37793 2.40286 2.41213 2.41764 Alpha virt. eigenvalues -- 2.44434 2.46070 2.46731 2.47847 2.48632 Alpha virt. eigenvalues -- 2.51081 2.51890 2.54605 2.56411 2.57423 Alpha virt. eigenvalues -- 2.58796 2.59929 2.61034 2.62410 2.64923 Alpha virt. eigenvalues -- 2.67304 2.69248 2.70383 2.73985 2.75398 Alpha virt. eigenvalues -- 2.76191 2.77748 2.78233 2.78887 2.81128 Alpha virt. eigenvalues -- 2.81763 2.84462 2.86100 2.88843 2.91451 Alpha virt. eigenvalues -- 2.92747 2.94946 2.97193 2.98446 2.99835 Alpha virt. eigenvalues -- 3.02187 3.02384 3.05871 3.07864 3.08435 Alpha virt. eigenvalues -- 3.11841 3.14474 3.17251 3.19142 3.20775 Alpha virt. eigenvalues -- 3.22057 3.23803 3.25663 3.26283 3.27761 Alpha virt. eigenvalues -- 3.28746 3.29943 3.31221 3.32009 3.33894 Alpha virt. eigenvalues -- 3.36372 3.37605 3.39046 3.41143 3.42517 Alpha virt. eigenvalues -- 3.43415 3.45207 3.46497 3.47589 3.48325 Alpha virt. eigenvalues -- 3.49645 3.50274 3.51499 3.53981 3.54624 Alpha virt. eigenvalues -- 3.55607 3.56994 3.58375 3.59753 3.60618 Alpha virt. eigenvalues -- 3.61536 3.62100 3.63474 3.67329 3.67471 Alpha virt. eigenvalues -- 3.69059 3.69637 3.71244 3.73009 3.73965 Alpha virt. eigenvalues -- 3.74501 3.75656 3.76345 3.78349 3.79526 Alpha virt. eigenvalues -- 3.79915 3.80881 3.83573 3.85174 3.86769 Alpha virt. eigenvalues -- 3.87538 3.90195 3.92216 3.93137 3.94942 Alpha virt. eigenvalues -- 3.96330 3.97336 3.97940 3.98903 4.01368 Alpha virt. eigenvalues -- 4.03585 4.04964 4.05034 4.05924 4.06717 Alpha virt. eigenvalues -- 4.08371 4.08958 4.09664 4.11623 4.12024 Alpha virt. eigenvalues -- 4.14582 4.15028 4.16302 4.17104 4.18851 Alpha virt. eigenvalues -- 4.21102 4.21676 4.23064 4.23873 4.26384 Alpha virt. eigenvalues -- 4.26808 4.28303 4.32487 4.33302 4.34773 Alpha virt. eigenvalues -- 4.36556 4.37356 4.39582 4.40467 4.40963 Alpha virt. eigenvalues -- 4.42106 4.43087 4.46782 4.48138 4.49382 Alpha virt. eigenvalues -- 4.50314 4.51053 4.55242 4.57652 4.58421 Alpha virt. eigenvalues -- 4.60343 4.60641 4.62255 4.62802 4.64138 Alpha virt. eigenvalues -- 4.64932 4.66792 4.67711 4.69693 4.70775 Alpha virt. eigenvalues -- 4.71547 4.72875 4.77215 4.77775 4.80099 Alpha virt. eigenvalues -- 4.82303 4.84459 4.85927 4.87068 4.89736 Alpha virt. eigenvalues -- 4.90816 4.92401 4.94289 4.94613 4.95883 Alpha virt. eigenvalues -- 4.97201 5.00786 5.01299 5.03197 5.03877 Alpha virt. eigenvalues -- 5.06770 5.07667 5.08283 5.09453 5.10462 Alpha virt. eigenvalues -- 5.12123 5.14602 5.18075 5.19689 5.19877 Alpha virt. eigenvalues -- 5.20476 5.21824 5.22831 5.24840 5.26151 Alpha virt. eigenvalues -- 5.27060 5.28909 5.31773 5.32407 5.36922 Alpha virt. eigenvalues -- 5.39620 5.41090 5.45014 5.45554 5.47008 Alpha virt. eigenvalues -- 5.49152 5.53016 5.53416 5.57212 5.57609 Alpha virt. eigenvalues -- 5.62247 5.62540 5.64228 5.68597 5.70013 Alpha virt. eigenvalues -- 5.78083 5.79504 5.83879 5.86237 5.86665 Alpha virt. eigenvalues -- 5.91555 5.94356 5.95480 5.96392 5.98524 Alpha virt. eigenvalues -- 6.00047 6.02295 6.04179 6.06489 6.09820 Alpha virt. eigenvalues -- 6.18675 6.19929 6.22690 6.25523 6.26887 Alpha virt. eigenvalues -- 6.28360 6.33637 6.39828 6.43302 6.44936 Alpha virt. eigenvalues -- 6.48002 6.49927 6.51435 6.53243 6.54139 Alpha virt. eigenvalues -- 6.54816 6.59017 6.60233 6.61179 6.63473 Alpha virt. eigenvalues -- 6.67441 6.69212 6.71411 6.76726 6.77213 Alpha virt. eigenvalues -- 6.79115 6.79678 6.82634 6.91470 6.93271 Alpha virt. eigenvalues -- 6.94464 6.98115 7.00387 7.01753 7.04612 Alpha virt. eigenvalues -- 7.06828 7.11354 7.14158 7.15919 7.19959 Alpha virt. eigenvalues -- 7.21200 7.24912 7.28332 7.29686 7.36926 Alpha virt. eigenvalues -- 7.41003 7.46404 7.48095 7.65827 7.77673 Alpha virt. eigenvalues -- 7.81399 7.85610 7.95608 8.22507 8.30369 Alpha virt. eigenvalues -- 8.37677 13.49787 15.29197 15.59363 15.80327 Alpha virt. eigenvalues -- 17.42924 17.61926 17.84770 18.16386 18.89106 Beta occ. eigenvalues -- -19.37349 -19.31984 -19.31419 -19.31174 -10.36511 Beta occ. eigenvalues -- -10.35413 -10.30203 -10.29768 -10.28022 -1.28905 Beta occ. eigenvalues -- -1.24212 -1.03076 -0.96903 -0.89246 -0.84633 Beta occ. eigenvalues -- -0.79657 -0.72625 -0.69043 -0.64438 -0.61124 Beta occ. eigenvalues -- -0.60238 -0.57386 -0.56054 -0.54693 -0.52144 Beta occ. eigenvalues -- -0.50604 -0.49875 -0.49407 -0.47731 -0.46307 Beta occ. eigenvalues -- -0.44581 -0.43802 -0.43127 -0.38438 -0.37075 Beta occ. eigenvalues -- -0.35549 Beta virt. eigenvalues -- -0.04126 0.02685 0.03420 0.03848 0.04229 Beta virt. eigenvalues -- 0.05407 0.05604 0.05759 0.06120 0.06804 Beta virt. eigenvalues -- 0.07943 0.08266 0.09976 0.10398 0.10967 Beta virt. eigenvalues -- 0.11381 0.11491 0.11893 0.12149 0.12298 Beta virt. eigenvalues -- 0.12887 0.13369 0.14168 0.14580 0.14734 Beta virt. eigenvalues -- 0.15149 0.15349 0.15806 0.16262 0.16941 Beta virt. eigenvalues -- 0.17495 0.18553 0.19798 0.20067 0.20669 Beta virt. eigenvalues -- 0.20999 0.21468 0.21997 0.22317 0.22758 Beta virt. eigenvalues -- 0.23469 0.23520 0.23629 0.24163 0.24932 Beta virt. eigenvalues -- 0.25635 0.26192 0.26305 0.26882 0.26908 Beta virt. eigenvalues -- 0.27826 0.28366 0.28686 0.29024 0.29675 Beta virt. eigenvalues -- 0.30609 0.31224 0.31865 0.32365 0.32551 Beta virt. eigenvalues -- 0.33025 0.33413 0.33564 0.35003 0.35363 Beta virt. eigenvalues -- 0.36325 0.36508 0.36766 0.37232 0.38178 Beta virt. eigenvalues -- 0.38583 0.38737 0.39007 0.39745 0.39797 Beta virt. eigenvalues -- 0.40294 0.40646 0.40933 0.41188 0.42174 Beta virt. eigenvalues -- 0.42562 0.42910 0.43503 0.43989 0.44570 Beta virt. eigenvalues -- 0.45027 0.45183 0.45493 0.45810 0.46525 Beta virt. eigenvalues -- 0.46872 0.47306 0.48070 0.48863 0.49366 Beta virt. eigenvalues -- 0.50553 0.51045 0.51404 0.51621 0.52039 Beta virt. eigenvalues -- 0.52384 0.53060 0.53882 0.54323 0.55307 Beta virt. eigenvalues -- 0.55755 0.55814 0.56625 0.56879 0.57929 Beta virt. eigenvalues -- 0.58672 0.59212 0.59651 0.59745 0.60304 Beta virt. eigenvalues -- 0.60946 0.61561 0.61712 0.63359 0.63541 Beta virt. eigenvalues -- 0.64762 0.65662 0.66609 0.67483 0.68085 Beta virt. eigenvalues -- 0.69307 0.70113 0.71096 0.71493 0.72725 Beta virt. eigenvalues -- 0.74194 0.74537 0.75138 0.75868 0.76537 Beta virt. eigenvalues -- 0.77321 0.77602 0.78110 0.78143 0.79186 Beta virt. eigenvalues -- 0.79669 0.80350 0.80682 0.82102 0.82845 Beta virt. eigenvalues -- 0.83219 0.83583 0.84279 0.84604 0.85827 Beta virt. eigenvalues -- 0.86230 0.86962 0.87300 0.87930 0.88367 Beta virt. eigenvalues -- 0.89284 0.89770 0.90628 0.90747 0.91834 Beta virt. eigenvalues -- 0.92701 0.92854 0.93906 0.94142 0.94480 Beta virt. eigenvalues -- 0.95435 0.95931 0.96801 0.96985 0.97646 Beta virt. eigenvalues -- 0.98646 0.98892 1.00088 1.00260 1.01227 Beta virt. eigenvalues -- 1.01266 1.01903 1.02545 1.02979 1.03548 Beta virt. eigenvalues -- 1.03972 1.04616 1.05214 1.06445 1.07082 Beta virt. eigenvalues -- 1.07255 1.08211 1.09096 1.10235 1.10412 Beta virt. eigenvalues -- 1.11130 1.11416 1.12675 1.13194 1.13625 Beta virt. eigenvalues -- 1.14743 1.15466 1.16816 1.17642 1.18464 Beta virt. eigenvalues -- 1.18612 1.19417 1.20303 1.21017 1.21566 Beta virt. eigenvalues -- 1.22171 1.23202 1.24045 1.24779 1.25259 Beta virt. eigenvalues -- 1.25766 1.26573 1.27641 1.28080 1.28696 Beta virt. eigenvalues -- 1.29990 1.30480 1.31418 1.32807 1.33489 Beta virt. eigenvalues -- 1.34511 1.35271 1.35416 1.36047 1.36878 Beta virt. eigenvalues -- 1.38477 1.38953 1.40274 1.41716 1.42613 Beta virt. eigenvalues -- 1.43866 1.44354 1.44583 1.45191 1.46137 Beta virt. eigenvalues -- 1.46859 1.47284 1.48950 1.49753 1.50216 Beta virt. eigenvalues -- 1.50728 1.51165 1.52361 1.53416 1.54270 Beta virt. eigenvalues -- 1.54645 1.54939 1.55767 1.55831 1.56776 Beta virt. eigenvalues -- 1.57475 1.58576 1.59690 1.60570 1.60819 Beta virt. eigenvalues -- 1.61211 1.61638 1.62479 1.62666 1.63153 Beta virt. eigenvalues -- 1.63572 1.64468 1.65398 1.66099 1.67208 Beta virt. eigenvalues -- 1.68005 1.69408 1.70576 1.71650 1.71778 Beta virt. eigenvalues -- 1.72862 1.73378 1.74317 1.75211 1.75903 Beta virt. eigenvalues -- 1.76331 1.76624 1.78366 1.78897 1.80693 Beta virt. eigenvalues -- 1.81096 1.82367 1.84010 1.84341 1.84771 Beta virt. eigenvalues -- 1.86440 1.86639 1.87263 1.88316 1.89127 Beta virt. eigenvalues -- 1.89800 1.90501 1.91618 1.92122 1.92976 Beta virt. eigenvalues -- 1.93650 1.96259 1.96656 1.97648 1.99665 Beta virt. eigenvalues -- 2.00351 2.01559 2.02482 2.03407 2.05198 Beta virt. eigenvalues -- 2.06034 2.06290 2.08154 2.08591 2.09158 Beta virt. eigenvalues -- 2.10088 2.11847 2.12526 2.12931 2.13761 Beta virt. eigenvalues -- 2.14976 2.15281 2.16587 2.17048 2.18132 Beta virt. eigenvalues -- 2.19427 2.20464 2.21508 2.21928 2.23536 Beta virt. eigenvalues -- 2.24108 2.25513 2.27338 2.27853 2.28674 Beta virt. eigenvalues -- 2.30758 2.31857 2.32746 2.34067 2.34712 Beta virt. eigenvalues -- 2.35659 2.36276 2.37941 2.40633 2.41355 Beta virt. eigenvalues -- 2.41980 2.44740 2.46266 2.47029 2.48086 Beta virt. eigenvalues -- 2.48818 2.51316 2.52023 2.54701 2.56828 Beta virt. eigenvalues -- 2.57707 2.59034 2.60107 2.61417 2.62719 Beta virt. eigenvalues -- 2.65252 2.67504 2.69530 2.70623 2.74084 Beta virt. eigenvalues -- 2.75516 2.76337 2.78021 2.78495 2.79128 Beta virt. eigenvalues -- 2.81243 2.82100 2.84766 2.86219 2.89142 Beta virt. eigenvalues -- 2.91762 2.92859 2.95200 2.97343 2.98809 Beta virt. eigenvalues -- 3.00151 3.02268 3.02849 3.06046 3.08062 Beta virt. eigenvalues -- 3.08925 3.11908 3.14543 3.17367 3.19199 Beta virt. eigenvalues -- 3.20812 3.22197 3.23982 3.25736 3.26408 Beta virt. eigenvalues -- 3.28552 3.28826 3.30011 3.31395 3.32188 Beta virt. eigenvalues -- 3.34624 3.36591 3.37728 3.39347 3.41259 Beta virt. eigenvalues -- 3.42731 3.43576 3.45359 3.46623 3.47657 Beta virt. eigenvalues -- 3.48410 3.49740 3.50337 3.51543 3.54061 Beta virt. eigenvalues -- 3.54739 3.55652 3.57046 3.58424 3.59810 Beta virt. eigenvalues -- 3.60730 3.61649 3.62134 3.63505 3.67414 Beta virt. eigenvalues -- 3.67536 3.69086 3.69680 3.71266 3.73052 Beta virt. eigenvalues -- 3.73977 3.74543 3.75683 3.76402 3.78388 Beta virt. eigenvalues -- 3.79583 3.79939 3.80899 3.83638 3.85237 Beta virt. eigenvalues -- 3.86874 3.87588 3.90249 3.92244 3.93191 Beta virt. eigenvalues -- 3.95000 3.96405 3.97373 3.97996 3.99137 Beta virt. eigenvalues -- 4.01632 4.03636 4.05003 4.05180 4.06019 Beta virt. eigenvalues -- 4.06781 4.08422 4.09142 4.09709 4.11693 Beta virt. eigenvalues -- 4.12149 4.14641 4.15215 4.16346 4.17157 Beta virt. eigenvalues -- 4.18924 4.21215 4.21736 4.23201 4.24002 Beta virt. eigenvalues -- 4.26477 4.26878 4.28425 4.32544 4.33810 Beta virt. eigenvalues -- 4.34957 4.36649 4.38001 4.39691 4.40717 Beta virt. eigenvalues -- 4.41251 4.42904 4.43160 4.47234 4.48229 Beta virt. eigenvalues -- 4.49457 4.50556 4.51097 4.55467 4.58294 Beta virt. eigenvalues -- 4.58614 4.60570 4.60883 4.62476 4.63009 Beta virt. eigenvalues -- 4.64589 4.65031 4.67125 4.67864 4.69763 Beta virt. eigenvalues -- 4.70863 4.71726 4.73056 4.77837 4.78247 Beta virt. eigenvalues -- 4.80266 4.82494 4.84533 4.86388 4.87476 Beta virt. eigenvalues -- 4.89804 4.91149 4.92458 4.94364 4.94781 Beta virt. eigenvalues -- 4.95927 4.97273 5.00929 5.01457 5.03279 Beta virt. eigenvalues -- 5.03977 5.06832 5.07699 5.08386 5.09564 Beta virt. eigenvalues -- 5.10489 5.12173 5.14645 5.18138 5.19718 Beta virt. eigenvalues -- 5.19952 5.20539 5.21863 5.22900 5.24917 Beta virt. eigenvalues -- 5.26200 5.27105 5.28950 5.31827 5.32454 Beta virt. eigenvalues -- 5.36955 5.39679 5.41143 5.45040 5.45581 Beta virt. eigenvalues -- 5.47035 5.49225 5.53084 5.53564 5.57230 Beta virt. eigenvalues -- 5.57660 5.62290 5.62697 5.64358 5.68662 Beta virt. eigenvalues -- 5.70081 5.78122 5.79611 5.84303 5.86632 Beta virt. eigenvalues -- 5.87302 5.91782 5.94441 5.95633 5.97325 Beta virt. eigenvalues -- 5.99374 6.00575 6.02515 6.04546 6.06809 Beta virt. eigenvalues -- 6.10469 6.19109 6.22979 6.24122 6.26490 Beta virt. eigenvalues -- 6.28666 6.31264 6.34236 6.40027 6.44704 Beta virt. eigenvalues -- 6.45415 6.49162 6.50037 6.52636 6.53699 Beta virt. eigenvalues -- 6.54935 6.55713 6.59114 6.60757 6.62623 Beta virt. eigenvalues -- 6.64247 6.67735 6.70833 6.73043 6.77247 Beta virt. eigenvalues -- 6.78472 6.82409 6.83997 6.84390 6.92119 Beta virt. eigenvalues -- 6.93783 6.95349 6.98614 7.01954 7.04094 Beta virt. eigenvalues -- 7.04943 7.07855 7.12092 7.14762 7.17898 Beta virt. eigenvalues -- 7.21943 7.22525 7.26043 7.29315 7.31383 Beta virt. eigenvalues -- 7.37689 7.42050 7.46651 7.50652 7.65880 Beta virt. eigenvalues -- 7.77899 7.81817 7.86035 7.96815 8.22545 Beta virt. eigenvalues -- 8.31167 8.37907 13.52680 15.29948 15.59821 Beta virt. eigenvalues -- 15.80462 17.42928 17.61913 17.84802 18.16396 Beta virt. eigenvalues -- 18.89114 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.169862 0.365104 0.340926 0.476385 -0.234539 -0.109109 2 H 0.365104 0.379131 -0.010153 0.002687 0.014456 -0.005567 3 H 0.340926 -0.010153 0.370202 -0.015586 -0.011713 0.002366 4 H 0.476385 0.002687 -0.015586 0.442823 -0.029927 -0.035924 5 C -0.234539 0.014456 -0.011713 -0.029927 6.078255 0.304940 6 H -0.109109 -0.005567 0.002366 -0.035924 0.304940 0.597228 7 C -0.000081 -0.052008 0.013602 -0.017561 -0.200940 -0.078523 8 H 0.026484 0.005494 0.005377 -0.003940 -0.108375 -0.021430 9 C -0.025765 -0.004120 0.012314 -0.002876 0.003866 0.008987 10 H -0.010948 -0.001723 -0.002672 -0.001656 -0.057172 -0.001703 11 H 0.001877 0.000405 0.002463 0.000392 0.015271 -0.006136 12 C -0.007086 0.000395 -0.001865 0.000286 -0.013146 0.000799 13 H 0.001028 0.000252 -0.000293 0.000231 0.007353 0.000893 14 H -0.000848 -0.000136 -0.000345 -0.000004 -0.003557 -0.000316 15 H -0.000221 0.000002 -0.000129 -0.000027 0.003542 0.000102 16 O 0.013205 0.002246 -0.002986 0.023079 0.012230 -0.126718 17 O -0.015457 -0.002427 -0.000466 -0.004858 -0.056910 0.012403 18 H 0.013521 0.001184 0.000759 0.000775 -0.026458 -0.001181 19 O 0.014166 0.015883 -0.003216 0.005289 0.048346 0.010967 20 O -0.014952 -0.002542 0.000747 -0.001339 -0.016228 -0.002080 7 8 9 10 11 12 1 C -0.000081 0.026484 -0.025765 -0.010948 0.001877 -0.007086 2 H -0.052008 0.005494 -0.004120 -0.001723 0.000405 0.000395 3 H 0.013602 0.005377 0.012314 -0.002672 0.002463 -0.001865 4 H -0.017561 -0.003940 -0.002876 -0.001656 0.000392 0.000286 5 C -0.200940 -0.108375 0.003866 -0.057172 0.015271 -0.013146 6 H -0.078523 -0.021430 0.008987 -0.001703 -0.006136 0.000799 7 C 5.771249 0.269007 -0.180132 -0.015241 -0.083649 0.054352 8 H 0.269007 0.672310 -0.083332 -0.004563 0.006482 -0.032051 9 C -0.180132 -0.083332 5.983257 0.430135 0.433163 -0.066697 10 H -0.015241 -0.004563 0.430135 0.503622 -0.048591 -0.027712 11 H -0.083649 0.006482 0.433163 -0.048591 0.407013 -0.025105 12 C 0.054352 -0.032051 -0.066697 -0.027712 -0.025105 5.976424 13 H -0.000038 -0.015622 0.004905 -0.000821 -0.005683 0.389055 14 H -0.000922 -0.003571 -0.040743 0.002527 -0.007753 0.440424 15 H -0.020559 -0.007109 0.023351 -0.001625 -0.000640 0.364115 16 O 0.001357 0.015078 0.003747 0.008800 -0.001942 -0.000968 17 O 0.077908 -0.049882 -0.022236 -0.000660 -0.004381 0.003244 18 H 0.004706 -0.004402 -0.001800 -0.001803 0.000112 0.000174 19 O -0.176819 -0.118970 0.100658 0.019480 0.003110 -0.007851 20 O -0.065229 -0.000543 -0.005441 -0.007492 0.002941 0.004203 13 14 15 16 17 18 1 C 0.001028 -0.000848 -0.000221 0.013205 -0.015457 0.013521 2 H 0.000252 -0.000136 0.000002 0.002246 -0.002427 0.001184 3 H -0.000293 -0.000345 -0.000129 -0.002986 -0.000466 0.000759 4 H 0.000231 -0.000004 -0.000027 0.023079 -0.004858 0.000775 5 C 0.007353 -0.003557 0.003542 0.012230 -0.056910 -0.026458 6 H 0.000893 -0.000316 0.000102 -0.126718 0.012403 -0.001181 7 C -0.000038 -0.000922 -0.020559 0.001357 0.077908 0.004706 8 H -0.015622 -0.003571 -0.007109 0.015078 -0.049882 -0.004402 9 C 0.004905 -0.040743 0.023351 0.003747 -0.022236 -0.001800 10 H -0.000821 0.002527 -0.001625 0.008800 -0.000660 -0.001803 11 H -0.005683 -0.007753 -0.000640 -0.001942 -0.004381 0.000112 12 C 0.389055 0.440424 0.364115 -0.000968 0.003244 0.000174 13 H 0.359627 0.001996 0.013665 -0.000670 0.000456 -0.000194 14 H 0.001996 0.366454 -0.013033 -0.000216 0.000379 0.000007 15 H 0.013665 -0.013033 0.351850 0.000276 0.000156 0.000309 16 O -0.000670 -0.000216 0.000276 8.634977 -0.295862 0.002524 17 O 0.000456 0.000379 0.000156 -0.295862 8.742242 0.006119 18 H -0.000194 0.000007 0.000309 0.002524 0.006119 0.581498 19 O -0.001446 0.005066 -0.013512 -0.025815 -0.005497 0.044199 20 O -0.003134 -0.000655 0.004041 -0.004773 0.003611 0.179189 19 20 1 C 0.014166 -0.014952 2 H 0.015883 -0.002542 3 H -0.003216 0.000747 4 H 0.005289 -0.001339 5 C 0.048346 -0.016228 6 H 0.010967 -0.002080 7 C -0.176819 -0.065229 8 H -0.118970 -0.000543 9 C 0.100658 -0.005441 10 H 0.019480 -0.007492 11 H 0.003110 0.002941 12 C -0.007851 0.004203 13 H -0.001446 -0.003134 14 H 0.005066 -0.000655 15 H -0.013512 0.004041 16 O -0.025815 -0.004773 17 O -0.005497 0.003611 18 H 0.044199 0.179189 19 O 8.812578 -0.211882 20 O -0.211882 8.513593 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.006082 -0.002016 -0.001537 0.004063 -0.002750 -0.003579 2 H -0.002016 0.001040 0.005560 -0.007724 0.003135 0.001819 3 H -0.001537 0.005560 -0.001306 -0.004035 0.005262 0.001368 4 H 0.004063 -0.007724 -0.004035 0.018333 -0.016462 -0.005047 5 C -0.002750 0.003135 0.005262 -0.016462 -0.020392 0.009966 6 H -0.003579 0.001819 0.001368 -0.005047 0.009966 0.023963 7 C 0.005625 -0.003997 -0.008912 0.010354 0.006875 -0.024073 8 H 0.002223 0.001439 0.001674 -0.001871 0.012452 0.008750 9 C -0.006267 0.000468 0.000874 -0.001788 -0.003819 0.001482 10 H -0.000350 -0.000078 0.000389 -0.000208 -0.000608 0.000980 11 H -0.001242 0.000084 0.000208 -0.000464 0.001726 0.000139 12 C -0.000510 -0.000377 -0.000619 0.000469 -0.001911 -0.001032 13 H -0.000149 -0.000039 -0.000085 0.000045 -0.000071 -0.000084 14 H -0.000155 -0.000029 -0.000087 0.000034 -0.000740 -0.000085 15 H -0.000246 -0.000049 -0.000084 0.000016 -0.000124 0.000015 16 O 0.008664 -0.001176 -0.000209 0.008762 -0.023409 -0.011661 17 O -0.004584 -0.000147 -0.000026 -0.001508 0.004019 0.001203 18 H 0.000147 0.000117 -0.000061 0.000103 -0.000292 -0.000120 19 O 0.001067 0.001825 0.001370 -0.001792 0.001393 0.001782 20 O 0.000026 -0.000146 0.000100 0.000090 -0.001525 -0.000436 7 8 9 10 11 12 1 C 0.005625 0.002223 -0.006267 -0.000350 -0.001242 -0.000510 2 H -0.003997 0.001439 0.000468 -0.000078 0.000084 -0.000377 3 H -0.008912 0.001674 0.000874 0.000389 0.000208 -0.000619 4 H 0.010354 -0.001871 -0.001788 -0.000208 -0.000464 0.000469 5 C 0.006875 0.012452 -0.003819 -0.000608 0.001726 -0.001911 6 H -0.024073 0.008750 0.001482 0.000980 0.000139 -0.001032 7 C 0.118149 -0.069725 -0.005691 -0.007106 0.002479 0.005107 8 H -0.069725 0.067988 -0.019916 0.001967 -0.001174 -0.012012 9 C -0.005691 -0.019916 0.026947 0.005272 -0.003253 0.005965 10 H -0.007106 0.001967 0.005272 0.001770 -0.000026 -0.001243 11 H 0.002479 -0.001174 -0.003253 -0.000026 0.000324 0.000559 12 C 0.005107 -0.012012 0.005965 -0.001243 0.000559 0.005308 13 H 0.000087 -0.002313 0.001501 -0.000578 0.000492 0.000922 14 H 0.000835 -0.002209 -0.001063 -0.000335 0.000186 0.001246 15 H -0.001263 -0.002533 0.002750 -0.000386 0.000174 0.000886 16 O -0.012131 0.016787 0.001566 0.000137 -0.000398 -0.001060 17 O 0.020528 -0.015349 0.000677 -0.000111 0.000442 0.001089 18 H 0.000699 -0.000488 0.000010 -0.000007 -0.000005 0.000126 19 O -0.018148 0.012848 -0.003727 0.001129 -0.000042 -0.002525 20 O 0.001303 -0.001989 0.000953 0.000149 -0.000036 -0.000130 13 14 15 16 17 18 1 C -0.000149 -0.000155 -0.000246 0.008664 -0.004584 0.000147 2 H -0.000039 -0.000029 -0.000049 -0.001176 -0.000147 0.000117 3 H -0.000085 -0.000087 -0.000084 -0.000209 -0.000026 -0.000061 4 H 0.000045 0.000034 0.000016 0.008762 -0.001508 0.000103 5 C -0.000071 -0.000740 -0.000124 -0.023409 0.004019 -0.000292 6 H -0.000084 -0.000085 0.000015 -0.011661 0.001203 -0.000120 7 C 0.000087 0.000835 -0.001263 -0.012131 0.020528 0.000699 8 H -0.002313 -0.002209 -0.002533 0.016787 -0.015349 -0.000488 9 C 0.001501 -0.001063 0.002750 0.001566 0.000677 0.000010 10 H -0.000578 -0.000335 -0.000386 0.000137 -0.000111 -0.000007 11 H 0.000492 0.000186 0.000174 -0.000398 0.000442 -0.000005 12 C 0.000922 0.001246 0.000886 -0.001060 0.001089 0.000126 13 H -0.000173 0.000618 -0.000104 -0.000242 0.000187 0.000017 14 H 0.000618 0.001861 0.000792 -0.000063 0.000077 0.000015 15 H -0.000104 0.000792 0.000733 -0.000209 0.000121 0.000033 16 O -0.000242 -0.000063 -0.000209 0.452054 -0.167604 0.000138 17 O 0.000187 0.000077 0.000121 -0.167604 0.878894 0.000127 18 H 0.000017 0.000015 0.000033 0.000138 0.000127 -0.001066 19 O -0.000339 -0.000737 -0.000681 0.005160 -0.003476 -0.000301 20 O -0.000024 0.000002 -0.000058 -0.000555 0.001943 0.000247 19 20 1 C 0.001067 0.000026 2 H 0.001825 -0.000146 3 H 0.001370 0.000100 4 H -0.001792 0.000090 5 C 0.001393 -0.001525 6 H 0.001782 -0.000436 7 C -0.018148 0.001303 8 H 0.012848 -0.001989 9 C -0.003727 0.000953 10 H 0.001129 0.000149 11 H -0.000042 -0.000036 12 C -0.002525 -0.000130 13 H -0.000339 -0.000024 14 H -0.000737 0.000002 15 H -0.000681 -0.000058 16 O 0.005160 -0.000555 17 O -0.003476 0.001943 18 H -0.000301 0.000247 19 O 0.007500 -0.001143 20 O -0.001143 0.004780 Mulliken charges and spin densities: 1 2 1 C -1.003550 0.004513 2 H 0.291434 -0.000290 3 H 0.300668 -0.000155 4 H 0.161752 0.001370 5 C 0.270708 -0.027274 6 H 0.450001 0.005350 7 C 0.699521 0.020995 8 H 0.453557 -0.003451 9 C -0.571241 0.002941 10 H 0.219820 0.000757 11 H 0.310650 0.000174 12 C -1.050990 0.000254 13 H 0.248439 -0.000332 14 H 0.255246 0.000163 15 H 0.295444 -0.000217 16 O -0.257569 0.274550 17 O -0.387880 0.716502 18 H 0.200761 -0.000561 19 O -0.514734 0.001161 20 O -0.372037 0.003550 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.249696 0.005437 5 C 0.720709 -0.021924 7 C 1.153078 0.017544 9 C -0.040771 0.003871 12 C -0.251861 -0.000132 16 O -0.257569 0.274550 17 O -0.387880 0.716502 19 O -0.514734 0.001161 20 O -0.171276 0.002989 Electronic spatial extent (au): = 1341.4074 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.8630 Y= -3.0423 Z= -0.2729 Tot= 3.1741 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.7418 YY= -54.8179 ZZ= -56.0028 XY= -0.7505 XZ= 5.2069 YZ= -0.0007 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.8876 YY= 1.0363 ZZ= -0.1487 XY= -0.7505 XZ= 5.2069 YZ= -0.0007 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.1389 YYY= 1.6576 ZZZ= -2.5137 XYY= -11.0374 XXY= 0.0774 XXZ= -7.9771 XZZ= -3.6948 YZZ= 1.6083 YYZ= 0.0845 XYZ= 5.5708 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -980.3185 YYYY= -467.0367 ZZZZ= -279.7867 XXXY= 0.7124 XXXZ= 1.2891 YYYX= -12.2156 YYYZ= -3.6809 ZZZX= -3.3035 ZZZY= -6.3677 XXYY= -223.2154 XXZZ= -212.8053 YYZZ= -120.5244 XXYZ= -10.2597 YYXZ= 2.7768 ZZXY= -1.9910 N-N= 5.092695102428D+02 E-N=-2.185263744715D+03 KE= 4.950177027400D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.00042 0.47544 0.16965 0.15859 2 H(1) -0.00012 -0.55440 -0.19782 -0.18493 3 H(1) -0.00030 -1.35710 -0.48425 -0.45268 4 H(1) -0.00009 -0.39464 -0.14082 -0.13164 5 C(13) -0.01019 -11.45206 -4.08638 -3.82000 6 H(1) 0.00285 12.72530 4.54070 4.24470 7 C(13) 0.00448 5.03652 1.79716 1.68000 8 H(1) -0.00021 -0.94158 -0.33598 -0.31408 9 C(13) -0.00040 -0.44804 -0.15987 -0.14945 10 H(1) 0.00009 0.39407 0.14061 0.13145 11 H(1) -0.00002 -0.09781 -0.03490 -0.03263 12 C(13) 0.00079 0.88799 0.31686 0.29620 13 H(1) -0.00001 -0.04803 -0.01714 -0.01602 14 H(1) 0.00012 0.54984 0.19620 0.18341 15 H(1) -0.00001 -0.02937 -0.01048 -0.00980 16 O(17) 0.04023 -24.38829 -8.70235 -8.13506 17 O(17) 0.03897 -23.62505 -8.43001 -7.88047 18 H(1) -0.00015 -0.65601 -0.23408 -0.21882 19 O(17) 0.00021 -0.12840 -0.04582 -0.04283 20 O(17) -0.00099 0.59935 0.21386 0.19992 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.002493 0.000265 0.002227 2 Atom -0.002332 -0.001637 0.003968 3 Atom -0.000608 0.001335 -0.000727 4 Atom -0.004564 0.004528 0.000036 5 Atom 0.008818 -0.001356 -0.007462 6 Atom 0.000920 0.007740 -0.008660 7 Atom 0.019615 -0.004965 -0.014650 8 Atom 0.014280 -0.008033 -0.006247 9 Atom 0.004212 -0.002024 -0.002188 10 Atom 0.001852 -0.000837 -0.001016 11 Atom 0.002475 -0.000561 -0.001915 12 Atom 0.003194 -0.001529 -0.001665 13 Atom 0.002193 -0.001196 -0.000996 14 Atom 0.001310 -0.000579 -0.000730 15 Atom 0.001834 -0.000922 -0.000912 16 Atom 0.026784 0.703287 -0.730071 17 Atom 0.082887 1.257597 -1.340485 18 Atom -0.003821 0.001476 0.002345 19 Atom 0.004885 -0.004204 -0.000681 20 Atom 0.001911 0.002962 -0.004873 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.004565 -0.005763 0.006303 2 Atom -0.001764 -0.003656 0.004057 3 Atom -0.002621 -0.001792 0.002375 4 Atom -0.000688 -0.000574 0.006760 5 Atom -0.012004 -0.003108 0.006525 6 Atom -0.014329 0.001710 -0.000752 7 Atom 0.014583 0.004695 0.006889 8 Atom 0.001257 -0.000453 0.001748 9 Atom -0.002311 0.000066 -0.000003 10 Atom -0.001549 -0.001420 0.000706 11 Atom -0.002353 0.000174 -0.000190 12 Atom 0.000391 0.000107 0.000110 13 Atom 0.000079 0.000528 0.000128 14 Atom -0.000381 -0.000088 0.000032 15 Atom 0.000347 -0.000577 -0.000115 16 Atom 1.061260 -0.288294 -0.397563 17 Atom 2.098635 -0.541829 -0.743209 18 Atom 0.005426 -0.005365 -0.008441 19 Atom 0.003531 -0.000655 0.002588 20 Atom 0.011702 0.000935 0.000563 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0064 -0.859 -0.307 -0.287 0.8693 0.1501 0.4709 1 C(13) Bbb -0.0051 -0.682 -0.243 -0.228 0.1666 0.8080 -0.5651 Bcc 0.0115 1.541 0.550 0.514 -0.4653 0.5698 0.6774 Baa -0.0040 -2.149 -0.767 -0.717 0.8366 -0.2278 0.4981 2 H(1) Bbb -0.0037 -1.977 -0.705 -0.659 0.4003 0.8751 -0.2720 Bcc 0.0077 4.126 1.472 1.376 -0.3739 0.4270 0.8233 Baa -0.0025 -1.331 -0.475 -0.444 0.8365 0.2808 0.4705 3 H(1) Bbb -0.0023 -1.212 -0.433 -0.404 -0.2039 -0.6374 0.7431 Bcc 0.0048 2.544 0.908 0.849 -0.5086 0.7176 0.4759 Baa -0.0049 -2.592 -0.925 -0.865 0.2561 -0.5525 0.7932 4 H(1) Bbb -0.0046 -2.456 -0.877 -0.819 0.9646 0.2000 -0.1721 Bcc 0.0095 5.048 1.801 1.684 -0.0636 0.8091 0.5842 Baa -0.0128 -1.713 -0.611 -0.571 0.2825 0.6826 -0.6740 5 C(13) Bbb -0.0055 -0.741 -0.264 -0.247 0.5419 0.4662 0.6993 Bcc 0.0183 2.454 0.876 0.819 0.7915 -0.5628 -0.2382 Baa -0.0108 -5.751 -2.052 -1.918 0.7337 0.5516 -0.3967 6 H(1) Bbb -0.0084 -4.471 -1.595 -1.491 0.2776 0.2895 0.9160 Bcc 0.0192 10.221 3.647 3.410 -0.6202 0.7822 -0.0593 Baa -0.0185 -2.481 -0.885 -0.828 0.1022 -0.5367 0.8375 7 C(13) Bbb -0.0091 -1.225 -0.437 -0.409 -0.4525 0.7247 0.5197 Bcc 0.0276 3.707 1.323 1.236 0.8859 0.4321 0.1688 Baa -0.0092 -4.896 -1.747 -1.633 -0.0557 0.8535 -0.5180 8 H(1) Bbb -0.0052 -2.764 -0.986 -0.922 -0.0136 0.5182 0.8552 Bcc 0.0144 7.660 2.733 2.555 0.9984 0.0547 -0.0173 Baa -0.0028 -0.374 -0.133 -0.125 0.3137 0.9491 -0.0292 9 C(13) Bbb -0.0022 -0.294 -0.105 -0.098 0.0007 0.0305 0.9995 Bcc 0.0050 0.668 0.238 0.223 0.9495 -0.3135 0.0089 Baa -0.0016 -0.876 -0.313 -0.292 0.1002 -0.5400 0.8357 10 H(1) Bbb -0.0015 -0.810 -0.289 -0.270 0.5190 0.7450 0.4192 Bcc 0.0032 1.686 0.602 0.563 0.8489 -0.3917 -0.3549 Baa -0.0020 -1.055 -0.376 -0.352 0.2211 0.4812 0.8483 11 H(1) Bbb -0.0018 -0.955 -0.341 -0.319 0.4266 0.7345 -0.5278 Bcc 0.0038 2.010 0.717 0.671 0.8770 -0.4786 0.0429 Baa -0.0017 -0.232 -0.083 -0.077 0.0224 -0.5172 0.8556 12 C(13) Bbb -0.0015 -0.201 -0.072 -0.067 -0.0828 0.8519 0.5172 Bcc 0.0032 0.433 0.155 0.145 0.9963 0.0824 0.0237 Baa -0.0013 -0.677 -0.241 -0.226 0.0594 0.8540 -0.5168 13 H(1) Bbb -0.0010 -0.540 -0.193 -0.180 -0.1513 0.5195 0.8410 Bcc 0.0023 1.217 0.434 0.406 0.9867 0.0282 0.1601 Baa -0.0007 -0.393 -0.140 -0.131 0.0103 -0.1731 0.9848 14 H(1) Bbb -0.0007 -0.347 -0.124 -0.116 0.1953 0.9663 0.1678 Bcc 0.0014 0.740 0.264 0.247 0.9807 -0.1906 -0.0437 Baa -0.0011 -0.561 -0.200 -0.187 0.1203 0.4608 0.8793 15 H(1) Bbb -0.0009 -0.504 -0.180 -0.168 -0.1996 0.8789 -0.4333 Bcc 0.0020 1.065 0.380 0.355 0.9725 0.1234 -0.1977 Baa -0.8344 60.374 21.543 20.139 0.1057 0.1799 0.9780 16 O(17) Bbb -0.7488 54.182 19.333 18.073 0.8098 -0.5863 0.0204 Bcc 1.5832 -114.556 -40.876 -38.212 0.5771 0.7899 -0.2077 Baa -1.5422 111.595 39.820 37.224 -0.2548 0.4219 0.8701 17 O(17) Bbb -1.5002 108.555 38.735 36.210 0.7655 -0.4618 0.4481 Bcc 3.0425 -220.150 -78.555 -73.434 0.5908 0.7802 -0.2053 Baa -0.0072 -3.850 -1.374 -1.284 0.8723 -0.4851 0.0612 18 H(1) Bbb -0.0065 -3.452 -1.232 -1.152 0.2820 0.6014 0.7475 Bcc 0.0137 7.302 2.606 2.436 -0.3994 -0.6348 0.6614 Baa -0.0066 0.478 0.171 0.160 -0.2891 0.8652 -0.4096 19 O(17) Bbb 0.0005 -0.037 -0.013 -0.012 -0.1667 0.3759 0.9116 Bcc 0.0061 -0.442 -0.158 -0.147 0.9427 0.3319 0.0356 Baa -0.0093 0.673 0.240 0.224 0.7233 -0.6875 -0.0653 20 O(17) Bbb -0.0049 0.355 0.127 0.119 0.0092 -0.0850 0.9963 Bcc 0.0142 -1.028 -0.367 -0.343 0.6905 0.7212 0.0551 --------------------------------------------------------------------------------- 1\1\GINC-NODE232\FOpt\UwB97XD\Aug-CC-pVTZ\C5H11O4(2)\ROOT\14-Nov-2017\ 0\\# opt freq int=ultrafine wb97xd/aug-cc-pvtz\\Titel\\0,2\C,-0.939707 3004,-1.706573608,-1.0664150716\H,-0.865214032,-1.0973759748,-1.965627 0613\H,-0.1520346314,-2.45738795,-1.0952720625\H,-1.8994856398,-2.2194 341221,-1.0599214244\C,-0.7895606429,-0.8559173871,0.1735532286\H,-0.8 363931845,-1.4552259266,1.083206441\C,0.4714155004,0.0107802237,0.2124 79833\H,0.4102722284,0.6657824625,1.0841652046\C,1.7404404278,-0.82883 7102,0.2745975357\H,1.8851979283,-1.3172912597,-0.6911730612\H,1.59286 51243,-1.6226116071,1.010277949\C,2.9694187464,-0.0035137634,0.6291892 599\H,2.8680297256,0.4405415818,1.6201555978\H,3.8653702981,-0.6230825 658,0.6281558516\H,3.1114307903,0.8023623073,-0.0889649495\O,-1.966140 917,0.0088219493,0.2065654013\O,-2.1783677543,0.5069910778,1.390018421 6\H,-1.0057242679,1.843384551,-1.0000521367\O,0.57972236,0.8242341195, -0.9482403829\O,-0.1016487593,2.0531529938,-0.7377785741\\Version=EM64 L-G09RevD.01\State=2-A\HF=-497.8632614\S2=0.754556\S2-1=0.\S2A=0.75001 4\RMSD=8.245e-09\RMSF=9.042e-06\Dipole=0.3354888,-1.1981665,-0.1061885 \Quadrupole=-0.6704338,0.7742729,-0.1038392,-0.5501423,3.8710919,-0.01 50469\PG=C01 [X(C5H11O4)]\\@ Children are likely to live up to what you believe of them. -- Lady Bird Johnson Job cpu time: 2 days 9 hours 59 minutes 42.7 seconds. File lengths (MBytes): RWF= 472 Int= 0 D2E= 0 Chk= 39 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 14 18:35:36 2017. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/Aug-CC-pVTZ Fr eq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=16,6=1,7=10,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-58,75=-5,116=2,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "23-hp-rs-avtz-16ooh-b03.chk" ----- Titel ----- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. C,0,-0.9397073004,-1.706573608,-1.0664150716 H,0,-0.865214032,-1.0973759748,-1.9656270613 H,0,-0.1520346314,-2.45738795,-1.0952720625 H,0,-1.8994856398,-2.2194341221,-1.0599214244 C,0,-0.7895606429,-0.8559173871,0.1735532286 H,0,-0.8363931845,-1.4552259266,1.083206441 C,0,0.4714155004,0.0107802237,0.212479833 H,0,0.4102722284,0.6657824625,1.0841652046 C,0,1.7404404278,-0.828837102,0.2745975357 H,0,1.8851979283,-1.3172912597,-0.6911730612 H,0,1.5928651243,-1.6226116071,1.010277949 C,0,2.9694187464,-0.0035137634,0.6291892599 H,0,2.8680297256,0.4405415818,1.6201555978 H,0,3.8653702981,-0.6230825658,0.6281558516 H,0,3.1114307903,0.8023623073,-0.0889649495 O,0,-1.966140917,0.0088219493,0.2065654013 O,0,-2.1783677543,0.5069910778,1.3900184216 H,0,-1.0057242679,1.843384551,-1.0000521367 O,0,0.57972236,0.8242341195,-0.9482403829 O,0,-0.1016487593,2.0531529938,-0.7377785741 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0887 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0886 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0882 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.5112 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.0903 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.5306 calculate D2E/DX2 analytically ! ! R7 R(5,16) 1.4605 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0921 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.5229 calculate D2E/DX2 analytically ! ! R10 R(7,19) 1.4215 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.0919 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.0923 calculate D2E/DX2 analytically ! ! R13 R(9,12) 1.5223 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.0906 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.0893 calculate D2E/DX2 analytically ! ! R16 R(12,15) 1.0887 calculate D2E/DX2 analytically ! ! R17 R(16,17) 1.3015 calculate D2E/DX2 analytically ! ! R18 R(18,20) 0.9644 calculate D2E/DX2 analytically ! ! R19 R(19,20) 1.4208 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 108.3332 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 109.2075 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 110.8508 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 108.257 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 109.7617 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 110.3662 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 111.7701 calculate D2E/DX2 analytically ! ! A8 A(1,5,7) 114.9272 calculate D2E/DX2 analytically ! ! A9 A(1,5,16) 105.7704 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 108.9903 calculate D2E/DX2 analytically ! ! A11 A(6,5,16) 105.7817 calculate D2E/DX2 analytically ! ! A12 A(7,5,16) 109.1376 calculate D2E/DX2 analytically ! ! A13 A(5,7,8) 108.2884 calculate D2E/DX2 analytically ! ! A14 A(5,7,9) 112.0462 calculate D2E/DX2 analytically ! ! A15 A(5,7,19) 111.4712 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 110.168 calculate D2E/DX2 analytically ! ! A17 A(8,7,19) 108.2282 calculate D2E/DX2 analytically ! ! A18 A(9,7,19) 106.5773 calculate D2E/DX2 analytically ! ! A19 A(7,9,10) 108.725 calculate D2E/DX2 analytically ! ! A20 A(7,9,11) 108.3936 calculate D2E/DX2 analytically ! ! A21 A(7,9,12) 112.5405 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 106.7709 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 109.9703 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 110.2543 calculate D2E/DX2 analytically ! ! A25 A(9,12,13) 110.9372 calculate D2E/DX2 analytically ! ! A26 A(9,12,14) 110.8203 calculate D2E/DX2 analytically ! ! A27 A(9,12,15) 110.6689 calculate D2E/DX2 analytically ! ! A28 A(13,12,14) 107.9931 calculate D2E/DX2 analytically ! ! A29 A(13,12,15) 108.065 calculate D2E/DX2 analytically ! ! A30 A(14,12,15) 108.2456 calculate D2E/DX2 analytically ! ! A31 A(5,16,17) 112.2438 calculate D2E/DX2 analytically ! ! A32 A(7,19,20) 109.7221 calculate D2E/DX2 analytically ! ! A33 A(18,20,19) 102.7756 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,6) -178.5457 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,7) -53.6556 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,16) 66.8026 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,6) -58.9099 calculate D2E/DX2 analytically ! ! D5 D(3,1,5,7) 65.9802 calculate D2E/DX2 analytically ! ! D6 D(3,1,5,16) -173.5616 calculate D2E/DX2 analytically ! ! D7 D(4,1,5,6) 60.329 calculate D2E/DX2 analytically ! ! D8 D(4,1,5,7) -174.781 calculate D2E/DX2 analytically ! ! D9 D(4,1,5,16) -54.3227 calculate D2E/DX2 analytically ! ! D10 D(1,5,7,8) 173.0703 calculate D2E/DX2 analytically ! ! D11 D(1,5,7,9) -65.2213 calculate D2E/DX2 analytically ! ! D12 D(1,5,7,19) 54.123 calculate D2E/DX2 analytically ! ! D13 D(6,5,7,8) -60.5976 calculate D2E/DX2 analytically ! ! D14 D(6,5,7,9) 61.1109 calculate D2E/DX2 analytically ! ! D15 D(6,5,7,19) -179.5449 calculate D2E/DX2 analytically ! ! D16 D(16,5,7,8) 54.4818 calculate D2E/DX2 analytically ! ! D17 D(16,5,7,9) 176.1903 calculate D2E/DX2 analytically ! ! D18 D(16,5,7,19) -64.4654 calculate D2E/DX2 analytically ! ! D19 D(1,5,16,17) 161.0603 calculate D2E/DX2 analytically ! ! D20 D(6,5,16,17) 42.355 calculate D2E/DX2 analytically ! ! D21 D(7,5,16,17) -74.7751 calculate D2E/DX2 analytically ! ! D22 D(5,7,9,10) 70.9111 calculate D2E/DX2 analytically ! ! D23 D(5,7,9,11) -44.7974 calculate D2E/DX2 analytically ! ! D24 D(5,7,9,12) -167.0069 calculate D2E/DX2 analytically ! ! D25 D(8,7,9,10) -168.4644 calculate D2E/DX2 analytically ! ! D26 D(8,7,9,11) 75.8271 calculate D2E/DX2 analytically ! ! D27 D(8,7,9,12) -46.3824 calculate D2E/DX2 analytically ! ! D28 D(19,7,9,10) -51.2692 calculate D2E/DX2 analytically ! ! D29 D(19,7,9,11) -166.9777 calculate D2E/DX2 analytically ! ! D30 D(19,7,9,12) 70.8128 calculate D2E/DX2 analytically ! ! D31 D(5,7,19,20) 88.3599 calculate D2E/DX2 analytically ! ! D32 D(8,7,19,20) -30.6232 calculate D2E/DX2 analytically ! ! D33 D(9,7,19,20) -149.0977 calculate D2E/DX2 analytically ! ! D34 D(7,9,12,13) 62.2342 calculate D2E/DX2 analytically ! ! D35 D(7,9,12,14) -177.8095 calculate D2E/DX2 analytically ! ! D36 D(7,9,12,15) -57.7126 calculate D2E/DX2 analytically ! ! D37 D(10,9,12,13) -176.391 calculate D2E/DX2 analytically ! ! D38 D(10,9,12,14) -56.4347 calculate D2E/DX2 analytically ! ! D39 D(10,9,12,15) 63.6622 calculate D2E/DX2 analytically ! ! D40 D(11,9,12,13) -58.918 calculate D2E/DX2 analytically ! ! D41 D(11,9,12,14) 61.0383 calculate D2E/DX2 analytically ! ! D42 D(11,9,12,15) -178.8648 calculate D2E/DX2 analytically ! ! D43 D(7,19,20,18) -86.9742 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.939707 -1.706574 -1.066415 2 1 0 -0.865214 -1.097376 -1.965627 3 1 0 -0.152035 -2.457388 -1.095272 4 1 0 -1.899486 -2.219434 -1.059921 5 6 0 -0.789561 -0.855917 0.173553 6 1 0 -0.836393 -1.455226 1.083206 7 6 0 0.471416 0.010780 0.212480 8 1 0 0.410272 0.665782 1.084165 9 6 0 1.740440 -0.828837 0.274598 10 1 0 1.885198 -1.317291 -0.691173 11 1 0 1.592865 -1.622612 1.010278 12 6 0 2.969419 -0.003514 0.629189 13 1 0 2.868030 0.440542 1.620156 14 1 0 3.865370 -0.623083 0.628156 15 1 0 3.111431 0.802362 -0.088965 16 8 0 -1.966141 0.008822 0.206565 17 8 0 -2.178368 0.506991 1.390018 18 1 0 -1.005724 1.843385 -1.000052 19 8 0 0.579722 0.824234 -0.948240 20 8 0 -0.101649 2.053153 -0.737779 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088693 0.000000 3 H 1.088569 1.765156 0.000000 4 H 1.088229 1.774552 1.763932 0.000000 5 C 1.511185 2.154093 2.140342 2.147690 0.000000 6 H 2.166731 3.069898 2.493681 2.511409 1.090336 7 C 2.564399 2.785451 2.861950 3.494858 1.530601 8 H 3.474984 3.746575 3.849718 4.272770 2.141117 9 C 3.122808 3.446760 2.847838 4.118709 2.532163 10 H 2.876184 3.039303 2.369268 3.908154 2.848675 11 H 3.276221 3.895387 2.859173 4.103466 2.638917 12 C 4.588764 4.757522 4.328826 5.609780 3.881253 13 H 5.130948 5.400013 4.989222 6.081734 4.141429 14 H 5.209059 5.415819 4.740720 6.215425 4.682869 15 H 4.864349 4.790049 4.721105 5.931551 4.246945 16 O 2.369942 2.674721 3.326853 2.563895 1.460550 17 O 3.531036 3.944455 4.366948 3.676054 2.294797 18 H 3.551192 3.098411 4.385715 4.160395 2.951323 19 O 2.954254 2.610652 3.365432 3.927195 2.440546 20 O 3.865991 3.466479 4.524966 4.646611 3.125130 6 7 8 9 10 6 H 0.000000 7 C 2.148884 0.000000 8 H 2.460254 1.092063 0.000000 9 C 2.772415 1.522905 2.158387 0.000000 10 H 3.251847 2.139893 3.042994 1.091904 0.000000 11 H 2.436110 2.135907 2.576962 1.092283 1.753173 12 C 4.098512 2.532562 2.684062 1.522262 2.155204 13 H 4.195831 2.812473 2.525587 2.166404 3.065644 14 H 4.796469 3.477571 3.715753 2.163947 2.478636 15 H 4.696382 2.772571 2.948075 2.161621 2.521752 16 O 2.046525 2.437564 2.617082 3.800664 4.171010 17 O 2.396941 2.941798 2.611478 4.287850 4.916496 18 H 3.905057 2.647756 2.781322 4.038183 4.294498 19 O 3.365724 1.421516 2.045603 2.361195 2.521206 20 O 4.020517 2.324367 2.346559 3.567081 3.912752 11 12 13 14 15 11 H 0.000000 12 C 2.159075 0.000000 13 H 2.500919 1.090632 0.000000 14 H 2.511843 1.089310 1.763533 0.000000 15 H 3.065106 1.088737 1.763874 1.764817 0.000000 16 O 3.996755 4.953636 5.055079 5.880779 5.147696 17 O 4.347598 5.228688 5.052079 6.195504 5.500600 18 H 4.775691 4.676240 4.882564 5.697551 4.343360 19 O 3.293829 2.980621 3.461247 3.921127 2.673645 20 O 4.408892 3.940804 4.120602 4.976470 3.508464 16 17 18 19 20 16 O 0.000000 17 O 1.301451 0.000000 18 H 2.396653 2.978838 0.000000 19 O 2.912026 3.629760 1.885469 0.000000 20 O 2.923595 3.351253 0.964439 1.420846 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.939587 -1.706314 -1.068923 2 1 0 -0.867982 -1.096195 -1.967744 3 1 0 -0.149345 -2.454374 -1.099018 4 1 0 -1.897578 -2.222500 -1.061983 5 6 0 -0.791314 -0.856063 0.171549 6 1 0 -0.835285 -1.456205 1.080796 7 6 0 0.466686 0.014967 0.210034 8 1 0 0.404030 0.669107 1.082260 9 6 0 1.738664 -0.820296 0.270432 10 1 0 1.884277 -1.307529 -0.695827 11 1 0 1.594475 -1.615123 1.005647 12 6 0 2.965084 0.009015 0.624578 13 1 0 2.863015 0.451981 1.615962 14 1 0 3.863174 -0.607446 0.622310 15 1 0 3.103683 0.815911 -0.093098 16 8 0 -1.970853 0.004572 0.206220 17 8 0 -2.183779 0.501124 1.390227 18 1 0 -1.017838 1.843344 -0.999858 19 8 0 0.571172 0.829652 -0.950173 20 8 0 -0.114268 2.056048 -0.738208 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0498736 1.1484676 0.9910769 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 509.2818789697 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 = 509.2695102428 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.10D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-b03.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.863261441 A.U. after 1 cycles NFock= 1 Conv=0.13D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 667 NBasis= 667 NAE= 37 NBE= 36 NFC= 0 NFV= 0 NROrb= 667 NOA= 37 NOB= 36 NVA= 630 NVB= 631 **** Warning!!: The largest alpha MO coefficient is 0.73860472D+02 **** Warning!!: The largest beta MO coefficient is 0.74289046D+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= 5.97D+01 1.38D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 7.31D-14 1.59D-09 XBig12= 1.05D+01 4.00D-01. 60 vectors produced by pass 2 Test12= 7.31D-14 1.59D-09 XBig12= 5.45D-01 1.08D-01. 60 vectors produced by pass 3 Test12= 7.31D-14 1.59D-09 XBig12= 1.03D-02 1.37D-02. 60 vectors produced by pass 4 Test12= 7.31D-14 1.59D-09 XBig12= 1.40D-04 1.32D-03. 60 vectors produced by pass 5 Test12= 7.31D-14 1.59D-09 XBig12= 1.42D-06 1.04D-04. 60 vectors produced by pass 6 Test12= 7.31D-14 1.59D-09 XBig12= 1.82D-08 8.55D-06. 41 vectors produced by pass 7 Test12= 7.31D-14 1.59D-09 XBig12= 2.20D-10 1.04D-06. 4 vectors produced by pass 8 Test12= 7.31D-14 1.59D-09 XBig12= 2.46D-12 9.11D-08. 3 vectors produced by pass 9 Test12= 7.31D-14 1.59D-09 XBig12= 4.97D-14 1.29D-08. 3 vectors produced by pass 10 Test12= 7.31D-14 1.59D-09 XBig12= 5.42D-15 3.75D-09. 3 vectors produced by pass 11 Test12= 7.31D-14 1.59D-09 XBig12= 3.28D-15 4.68D-09. 3 vectors produced by pass 12 Test12= 7.31D-14 1.59D-09 XBig12= 4.42D-15 5.28D-09. 2 vectors produced by pass 13 Test12= 7.31D-14 1.59D-09 XBig12= 6.75D-16 1.93D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 479 with 63 vectors. Isotropic polarizability for W= 0.000000 82.87 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 -- -19.38212 -19.33115 -19.31986 -19.31179 -10.36478 Alpha occ. eigenvalues -- -10.35441 -10.30203 -10.29771 -10.28024 -1.31701 Alpha occ. eigenvalues -- -1.24249 -1.03281 -0.99504 -0.89618 -0.85777 Alpha occ. eigenvalues -- -0.79748 -0.73042 -0.69337 -0.64740 -0.62471 Alpha occ. eigenvalues -- -0.62196 -0.58556 -0.56436 -0.55291 -0.54575 Alpha occ. eigenvalues -- -0.52087 -0.50365 -0.49887 -0.47819 -0.46502 Alpha occ. eigenvalues -- -0.45037 -0.44045 -0.43246 -0.39258 -0.38556 Alpha occ. eigenvalues -- -0.37579 -0.35631 Alpha virt. eigenvalues -- 0.02661 0.03421 0.03801 0.04227 0.05404 Alpha virt. eigenvalues -- 0.05594 0.05685 0.06104 0.06769 0.07873 Alpha virt. eigenvalues -- 0.08247 0.09952 0.10384 0.10927 0.11363 Alpha virt. eigenvalues -- 0.11451 0.11872 0.12051 0.12240 0.12845 Alpha virt. eigenvalues -- 0.13320 0.14078 0.14532 0.14548 0.15100 Alpha virt. eigenvalues -- 0.15159 0.15761 0.16236 0.16876 0.17503 Alpha virt. eigenvalues -- 0.18494 0.19722 0.20061 0.20483 0.20894 Alpha virt. eigenvalues -- 0.21147 0.21911 0.22081 0.22586 0.23212 Alpha virt. eigenvalues -- 0.23431 0.23573 0.24111 0.24786 0.25575 Alpha virt. eigenvalues -- 0.25995 0.26220 0.26639 0.26869 0.27753 Alpha virt. eigenvalues -- 0.28275 0.28571 0.28967 0.29436 0.30565 Alpha virt. eigenvalues -- 0.31217 0.31782 0.32297 0.32486 0.33017 Alpha virt. eigenvalues -- 0.33352 0.33541 0.34944 0.35308 0.36281 Alpha virt. eigenvalues -- 0.36486 0.36725 0.37219 0.38152 0.38557 Alpha virt. eigenvalues -- 0.38714 0.38988 0.39717 0.39741 0.40265 Alpha virt. eigenvalues -- 0.40593 0.40876 0.41190 0.42131 0.42519 Alpha virt. eigenvalues -- 0.42876 0.43458 0.43923 0.44542 0.45016 Alpha virt. eigenvalues -- 0.45106 0.45441 0.45772 0.46452 0.46857 Alpha virt. eigenvalues -- 0.47290 0.48044 0.48844 0.49351 0.50529 Alpha virt. eigenvalues -- 0.51028 0.51381 0.51604 0.52023 0.52359 Alpha virt. eigenvalues -- 0.53045 0.53845 0.54299 0.55304 0.55696 Alpha virt. eigenvalues -- 0.55817 0.56602 0.56828 0.57910 0.58603 Alpha virt. eigenvalues -- 0.59099 0.59587 0.59713 0.60252 0.60904 Alpha virt. eigenvalues -- 0.61526 0.61698 0.63282 0.63508 0.64738 Alpha virt. eigenvalues -- 0.65591 0.66564 0.67435 0.68032 0.69276 Alpha virt. eigenvalues -- 0.70081 0.71030 0.71465 0.72566 0.74142 Alpha virt. eigenvalues -- 0.74457 0.75095 0.75749 0.76513 0.77299 Alpha virt. eigenvalues -- 0.77424 0.78010 0.78114 0.78984 0.79587 Alpha virt. eigenvalues -- 0.80281 0.80647 0.82058 0.82729 0.82811 Alpha virt. eigenvalues -- 0.83439 0.84243 0.84464 0.85730 0.86092 Alpha virt. eigenvalues -- 0.86915 0.87200 0.87836 0.88298 0.89180 Alpha virt. eigenvalues -- 0.89738 0.90582 0.90664 0.91713 0.92694 Alpha virt. eigenvalues -- 0.92835 0.93883 0.94059 0.94402 0.95386 Alpha virt. eigenvalues -- 0.95883 0.96752 0.96911 0.97541 0.98595 Alpha virt. eigenvalues -- 0.98810 0.99898 1.00101 1.01156 1.01209 Alpha virt. eigenvalues -- 1.01796 1.02475 1.02885 1.03487 1.03932 Alpha virt. eigenvalues -- 1.04604 1.05170 1.06409 1.07019 1.07167 Alpha virt. eigenvalues -- 1.08200 1.09010 1.10144 1.10309 1.11091 Alpha virt. eigenvalues -- 1.11345 1.12643 1.13182 1.13595 1.14623 Alpha virt. eigenvalues -- 1.15418 1.16810 1.17574 1.18418 1.18593 Alpha virt. eigenvalues -- 1.19373 1.20265 1.20992 1.21546 1.22116 Alpha virt. eigenvalues -- 1.23165 1.23903 1.24734 1.25169 1.25721 Alpha virt. eigenvalues -- 1.26539 1.27614 1.28003 1.28648 1.29927 Alpha virt. eigenvalues -- 1.30319 1.31322 1.32773 1.33458 1.34477 Alpha virt. eigenvalues -- 1.35241 1.35326 1.35800 1.36838 1.38436 Alpha virt. eigenvalues -- 1.38835 1.40198 1.41620 1.42536 1.43807 Alpha virt. eigenvalues -- 1.44196 1.44482 1.45177 1.46078 1.46776 Alpha virt. eigenvalues -- 1.47158 1.48779 1.49715 1.50080 1.50607 Alpha virt. eigenvalues -- 1.51107 1.52299 1.53352 1.54146 1.54600 Alpha virt. eigenvalues -- 1.54917 1.55720 1.55809 1.56625 1.57419 Alpha virt. eigenvalues -- 1.58531 1.59647 1.60501 1.60702 1.61189 Alpha virt. eigenvalues -- 1.61551 1.62442 1.62632 1.63070 1.63501 Alpha virt. eigenvalues -- 1.64422 1.65329 1.65969 1.67168 1.67912 Alpha virt. eigenvalues -- 1.69330 1.70486 1.71612 1.71723 1.72772 Alpha virt. eigenvalues -- 1.73299 1.74253 1.75153 1.75857 1.76309 Alpha virt. eigenvalues -- 1.76498 1.78315 1.78889 1.80652 1.80944 Alpha virt. eigenvalues -- 1.82299 1.83950 1.84243 1.84692 1.86371 Alpha virt. eigenvalues -- 1.86528 1.87222 1.88255 1.89033 1.89720 Alpha virt. eigenvalues -- 1.90376 1.91562 1.91988 1.92805 1.93593 Alpha virt. eigenvalues -- 1.96179 1.96532 1.97506 1.99513 2.00137 Alpha virt. eigenvalues -- 2.01406 2.02271 2.03008 2.05115 2.05569 Alpha virt. eigenvalues -- 2.05935 2.07900 2.08227 2.09020 2.09767 Alpha virt. eigenvalues -- 2.11747 2.12017 2.12831 2.13636 2.14396 Alpha virt. eigenvalues -- 2.15111 2.16161 2.16885 2.17688 2.19293 Alpha virt. eigenvalues -- 2.20086 2.21043 2.21543 2.23263 2.23854 Alpha virt. eigenvalues -- 2.25187 2.26927 2.27286 2.28371 2.30437 Alpha virt. eigenvalues -- 2.31556 2.32619 2.33731 2.34629 2.35397 Alpha virt. eigenvalues -- 2.35857 2.37793 2.40285 2.41213 2.41764 Alpha virt. eigenvalues -- 2.44434 2.46070 2.46731 2.47847 2.48632 Alpha virt. eigenvalues -- 2.51081 2.51890 2.54605 2.56411 2.57423 Alpha virt. eigenvalues -- 2.58796 2.59929 2.61034 2.62410 2.64923 Alpha virt. eigenvalues -- 2.67304 2.69248 2.70383 2.73985 2.75398 Alpha virt. eigenvalues -- 2.76191 2.77748 2.78233 2.78887 2.81128 Alpha virt. eigenvalues -- 2.81763 2.84462 2.86100 2.88843 2.91451 Alpha virt. eigenvalues -- 2.92747 2.94946 2.97193 2.98446 2.99835 Alpha virt. eigenvalues -- 3.02187 3.02384 3.05871 3.07864 3.08435 Alpha virt. eigenvalues -- 3.11841 3.14474 3.17251 3.19142 3.20775 Alpha virt. eigenvalues -- 3.22057 3.23803 3.25663 3.26283 3.27761 Alpha virt. eigenvalues -- 3.28746 3.29943 3.31221 3.32009 3.33894 Alpha virt. eigenvalues -- 3.36372 3.37605 3.39046 3.41143 3.42517 Alpha virt. eigenvalues -- 3.43415 3.45207 3.46497 3.47589 3.48325 Alpha virt. eigenvalues -- 3.49645 3.50274 3.51499 3.53981 3.54624 Alpha virt. eigenvalues -- 3.55607 3.56994 3.58375 3.59753 3.60618 Alpha virt. eigenvalues -- 3.61536 3.62100 3.63474 3.67329 3.67471 Alpha virt. eigenvalues -- 3.69059 3.69637 3.71244 3.73009 3.73965 Alpha virt. eigenvalues -- 3.74501 3.75656 3.76345 3.78349 3.79526 Alpha virt. eigenvalues -- 3.79915 3.80881 3.83573 3.85174 3.86769 Alpha virt. eigenvalues -- 3.87538 3.90195 3.92216 3.93137 3.94942 Alpha virt. eigenvalues -- 3.96330 3.97336 3.97940 3.98903 4.01368 Alpha virt. eigenvalues -- 4.03585 4.04964 4.05034 4.05924 4.06717 Alpha virt. eigenvalues -- 4.08371 4.08958 4.09664 4.11623 4.12024 Alpha virt. eigenvalues -- 4.14582 4.15028 4.16302 4.17104 4.18851 Alpha virt. eigenvalues -- 4.21102 4.21676 4.23064 4.23873 4.26384 Alpha virt. eigenvalues -- 4.26808 4.28303 4.32487 4.33302 4.34773 Alpha virt. eigenvalues -- 4.36556 4.37356 4.39582 4.40467 4.40963 Alpha virt. eigenvalues -- 4.42106 4.43087 4.46782 4.48138 4.49382 Alpha virt. eigenvalues -- 4.50314 4.51053 4.55242 4.57652 4.58421 Alpha virt. eigenvalues -- 4.60343 4.60641 4.62255 4.62802 4.64138 Alpha virt. eigenvalues -- 4.64932 4.66792 4.67711 4.69693 4.70775 Alpha virt. eigenvalues -- 4.71547 4.72875 4.77215 4.77775 4.80099 Alpha virt. eigenvalues -- 4.82303 4.84459 4.85927 4.87068 4.89736 Alpha virt. eigenvalues -- 4.90816 4.92401 4.94289 4.94613 4.95883 Alpha virt. eigenvalues -- 4.97201 5.00786 5.01299 5.03197 5.03877 Alpha virt. eigenvalues -- 5.06770 5.07667 5.08283 5.09453 5.10462 Alpha virt. eigenvalues -- 5.12123 5.14602 5.18075 5.19689 5.19877 Alpha virt. eigenvalues -- 5.20476 5.21824 5.22831 5.24840 5.26151 Alpha virt. eigenvalues -- 5.27060 5.28909 5.31773 5.32407 5.36922 Alpha virt. eigenvalues -- 5.39620 5.41090 5.45014 5.45554 5.47008 Alpha virt. eigenvalues -- 5.49152 5.53016 5.53416 5.57212 5.57609 Alpha virt. eigenvalues -- 5.62247 5.62540 5.64228 5.68597 5.70013 Alpha virt. eigenvalues -- 5.78083 5.79504 5.83879 5.86237 5.86665 Alpha virt. eigenvalues -- 5.91555 5.94356 5.95480 5.96392 5.98524 Alpha virt. eigenvalues -- 6.00047 6.02295 6.04179 6.06489 6.09820 Alpha virt. eigenvalues -- 6.18675 6.19929 6.22690 6.25523 6.26887 Alpha virt. eigenvalues -- 6.28360 6.33637 6.39828 6.43302 6.44936 Alpha virt. eigenvalues -- 6.48002 6.49927 6.51435 6.53243 6.54139 Alpha virt. eigenvalues -- 6.54816 6.59017 6.60233 6.61179 6.63473 Alpha virt. eigenvalues -- 6.67441 6.69212 6.71411 6.76726 6.77213 Alpha virt. eigenvalues -- 6.79115 6.79678 6.82634 6.91470 6.93271 Alpha virt. eigenvalues -- 6.94464 6.98115 7.00387 7.01753 7.04612 Alpha virt. eigenvalues -- 7.06828 7.11354 7.14158 7.15919 7.19959 Alpha virt. eigenvalues -- 7.21200 7.24912 7.28332 7.29686 7.36926 Alpha virt. eigenvalues -- 7.41003 7.46404 7.48095 7.65827 7.77673 Alpha virt. eigenvalues -- 7.81399 7.85610 7.95608 8.22507 8.30369 Alpha virt. eigenvalues -- 8.37677 13.49787 15.29197 15.59363 15.80327 Alpha virt. eigenvalues -- 17.42924 17.61926 17.84770 18.16386 18.89106 Beta occ. eigenvalues -- -19.37349 -19.31984 -19.31419 -19.31174 -10.36511 Beta occ. eigenvalues -- -10.35413 -10.30203 -10.29768 -10.28022 -1.28905 Beta occ. eigenvalues -- -1.24212 -1.03076 -0.96903 -0.89246 -0.84633 Beta occ. eigenvalues -- -0.79657 -0.72625 -0.69043 -0.64438 -0.61124 Beta occ. eigenvalues -- -0.60238 -0.57386 -0.56054 -0.54693 -0.52144 Beta occ. eigenvalues -- -0.50604 -0.49875 -0.49407 -0.47731 -0.46307 Beta occ. eigenvalues -- -0.44581 -0.43802 -0.43127 -0.38438 -0.37075 Beta occ. eigenvalues -- -0.35549 Beta virt. eigenvalues -- -0.04126 0.02685 0.03420 0.03848 0.04229 Beta virt. eigenvalues -- 0.05407 0.05604 0.05759 0.06120 0.06804 Beta virt. eigenvalues -- 0.07943 0.08266 0.09976 0.10398 0.10967 Beta virt. eigenvalues -- 0.11381 0.11491 0.11893 0.12149 0.12298 Beta virt. eigenvalues -- 0.12887 0.13369 0.14168 0.14580 0.14734 Beta virt. eigenvalues -- 0.15149 0.15349 0.15806 0.16262 0.16941 Beta virt. eigenvalues -- 0.17495 0.18553 0.19798 0.20067 0.20669 Beta virt. eigenvalues -- 0.20999 0.21468 0.21997 0.22317 0.22758 Beta virt. eigenvalues -- 0.23469 0.23520 0.23629 0.24163 0.24932 Beta virt. eigenvalues -- 0.25635 0.26192 0.26305 0.26882 0.26908 Beta virt. eigenvalues -- 0.27826 0.28366 0.28686 0.29024 0.29675 Beta virt. eigenvalues -- 0.30609 0.31224 0.31865 0.32365 0.32551 Beta virt. eigenvalues -- 0.33025 0.33413 0.33564 0.35003 0.35363 Beta virt. eigenvalues -- 0.36325 0.36508 0.36766 0.37232 0.38178 Beta virt. eigenvalues -- 0.38583 0.38737 0.39007 0.39745 0.39797 Beta virt. eigenvalues -- 0.40294 0.40646 0.40933 0.41188 0.42174 Beta virt. eigenvalues -- 0.42562 0.42910 0.43503 0.43989 0.44570 Beta virt. eigenvalues -- 0.45027 0.45183 0.45493 0.45810 0.46525 Beta virt. eigenvalues -- 0.46872 0.47306 0.48070 0.48863 0.49366 Beta virt. eigenvalues -- 0.50553 0.51045 0.51404 0.51621 0.52039 Beta virt. eigenvalues -- 0.52384 0.53060 0.53882 0.54323 0.55307 Beta virt. eigenvalues -- 0.55755 0.55814 0.56625 0.56879 0.57929 Beta virt. eigenvalues -- 0.58672 0.59212 0.59651 0.59745 0.60304 Beta virt. eigenvalues -- 0.60946 0.61561 0.61712 0.63359 0.63541 Beta virt. eigenvalues -- 0.64762 0.65662 0.66609 0.67483 0.68085 Beta virt. eigenvalues -- 0.69307 0.70113 0.71096 0.71493 0.72725 Beta virt. eigenvalues -- 0.74194 0.74537 0.75138 0.75868 0.76537 Beta virt. eigenvalues -- 0.77321 0.77602 0.78110 0.78143 0.79186 Beta virt. eigenvalues -- 0.79669 0.80350 0.80682 0.82102 0.82845 Beta virt. eigenvalues -- 0.83219 0.83583 0.84279 0.84604 0.85827 Beta virt. eigenvalues -- 0.86230 0.86962 0.87300 0.87930 0.88367 Beta virt. eigenvalues -- 0.89284 0.89770 0.90628 0.90747 0.91834 Beta virt. eigenvalues -- 0.92701 0.92854 0.93906 0.94142 0.94480 Beta virt. eigenvalues -- 0.95435 0.95931 0.96801 0.96985 0.97646 Beta virt. eigenvalues -- 0.98646 0.98892 1.00088 1.00260 1.01227 Beta virt. eigenvalues -- 1.01266 1.01903 1.02545 1.02979 1.03548 Beta virt. eigenvalues -- 1.03972 1.04616 1.05214 1.06445 1.07082 Beta virt. eigenvalues -- 1.07255 1.08211 1.09096 1.10235 1.10412 Beta virt. eigenvalues -- 1.11130 1.11416 1.12675 1.13194 1.13625 Beta virt. eigenvalues -- 1.14743 1.15466 1.16816 1.17642 1.18464 Beta virt. eigenvalues -- 1.18612 1.19417 1.20303 1.21017 1.21566 Beta virt. eigenvalues -- 1.22171 1.23202 1.24045 1.24779 1.25259 Beta virt. eigenvalues -- 1.25766 1.26573 1.27641 1.28080 1.28696 Beta virt. eigenvalues -- 1.29990 1.30480 1.31418 1.32807 1.33489 Beta virt. eigenvalues -- 1.34511 1.35271 1.35416 1.36047 1.36878 Beta virt. eigenvalues -- 1.38477 1.38953 1.40274 1.41716 1.42613 Beta virt. eigenvalues -- 1.43866 1.44354 1.44583 1.45191 1.46137 Beta virt. eigenvalues -- 1.46859 1.47284 1.48950 1.49753 1.50216 Beta virt. eigenvalues -- 1.50728 1.51165 1.52361 1.53416 1.54270 Beta virt. eigenvalues -- 1.54645 1.54939 1.55767 1.55831 1.56776 Beta virt. eigenvalues -- 1.57475 1.58576 1.59690 1.60570 1.60819 Beta virt. eigenvalues -- 1.61211 1.61638 1.62479 1.62666 1.63153 Beta virt. eigenvalues -- 1.63572 1.64468 1.65398 1.66099 1.67208 Beta virt. eigenvalues -- 1.68005 1.69408 1.70576 1.71650 1.71778 Beta virt. eigenvalues -- 1.72862 1.73378 1.74317 1.75211 1.75903 Beta virt. eigenvalues -- 1.76331 1.76624 1.78366 1.78897 1.80693 Beta virt. eigenvalues -- 1.81096 1.82367 1.84010 1.84341 1.84771 Beta virt. eigenvalues -- 1.86440 1.86639 1.87263 1.88316 1.89127 Beta virt. eigenvalues -- 1.89800 1.90501 1.91618 1.92122 1.92976 Beta virt. eigenvalues -- 1.93650 1.96259 1.96656 1.97648 1.99665 Beta virt. eigenvalues -- 2.00351 2.01559 2.02482 2.03407 2.05198 Beta virt. eigenvalues -- 2.06034 2.06290 2.08154 2.08591 2.09158 Beta virt. eigenvalues -- 2.10088 2.11847 2.12526 2.12931 2.13761 Beta virt. eigenvalues -- 2.14976 2.15281 2.16587 2.17048 2.18132 Beta virt. eigenvalues -- 2.19427 2.20464 2.21508 2.21928 2.23536 Beta virt. eigenvalues -- 2.24108 2.25513 2.27338 2.27853 2.28674 Beta virt. eigenvalues -- 2.30758 2.31857 2.32746 2.34067 2.34712 Beta virt. eigenvalues -- 2.35659 2.36276 2.37941 2.40633 2.41355 Beta virt. eigenvalues -- 2.41980 2.44740 2.46266 2.47029 2.48086 Beta virt. eigenvalues -- 2.48818 2.51316 2.52023 2.54701 2.56828 Beta virt. eigenvalues -- 2.57707 2.59034 2.60107 2.61417 2.62719 Beta virt. eigenvalues -- 2.65252 2.67504 2.69530 2.70623 2.74084 Beta virt. eigenvalues -- 2.75516 2.76337 2.78021 2.78495 2.79128 Beta virt. eigenvalues -- 2.81243 2.82100 2.84766 2.86219 2.89142 Beta virt. eigenvalues -- 2.91762 2.92859 2.95200 2.97343 2.98809 Beta virt. eigenvalues -- 3.00151 3.02268 3.02849 3.06046 3.08062 Beta virt. eigenvalues -- 3.08925 3.11908 3.14543 3.17367 3.19199 Beta virt. eigenvalues -- 3.20812 3.22197 3.23982 3.25736 3.26408 Beta virt. eigenvalues -- 3.28552 3.28826 3.30011 3.31395 3.32188 Beta virt. eigenvalues -- 3.34624 3.36591 3.37728 3.39347 3.41259 Beta virt. eigenvalues -- 3.42731 3.43576 3.45359 3.46623 3.47657 Beta virt. eigenvalues -- 3.48410 3.49740 3.50337 3.51543 3.54061 Beta virt. eigenvalues -- 3.54739 3.55652 3.57046 3.58424 3.59810 Beta virt. eigenvalues -- 3.60730 3.61649 3.62134 3.63505 3.67414 Beta virt. eigenvalues -- 3.67536 3.69086 3.69680 3.71266 3.73052 Beta virt. eigenvalues -- 3.73977 3.74543 3.75683 3.76402 3.78388 Beta virt. eigenvalues -- 3.79583 3.79939 3.80899 3.83638 3.85237 Beta virt. eigenvalues -- 3.86874 3.87588 3.90249 3.92244 3.93191 Beta virt. eigenvalues -- 3.95000 3.96405 3.97373 3.97996 3.99137 Beta virt. eigenvalues -- 4.01632 4.03636 4.05003 4.05180 4.06019 Beta virt. eigenvalues -- 4.06781 4.08422 4.09142 4.09709 4.11693 Beta virt. eigenvalues -- 4.12149 4.14641 4.15215 4.16346 4.17157 Beta virt. eigenvalues -- 4.18924 4.21215 4.21736 4.23201 4.24002 Beta virt. eigenvalues -- 4.26477 4.26878 4.28425 4.32544 4.33810 Beta virt. eigenvalues -- 4.34957 4.36649 4.38001 4.39691 4.40717 Beta virt. eigenvalues -- 4.41251 4.42904 4.43160 4.47234 4.48229 Beta virt. eigenvalues -- 4.49457 4.50556 4.51097 4.55467 4.58294 Beta virt. eigenvalues -- 4.58614 4.60570 4.60883 4.62476 4.63009 Beta virt. eigenvalues -- 4.64589 4.65031 4.67125 4.67864 4.69763 Beta virt. eigenvalues -- 4.70863 4.71726 4.73056 4.77837 4.78247 Beta virt. eigenvalues -- 4.80266 4.82494 4.84533 4.86388 4.87476 Beta virt. eigenvalues -- 4.89804 4.91149 4.92458 4.94364 4.94781 Beta virt. eigenvalues -- 4.95927 4.97273 5.00929 5.01457 5.03279 Beta virt. eigenvalues -- 5.03977 5.06832 5.07699 5.08386 5.09564 Beta virt. eigenvalues -- 5.10489 5.12173 5.14645 5.18138 5.19718 Beta virt. eigenvalues -- 5.19952 5.20539 5.21863 5.22900 5.24917 Beta virt. eigenvalues -- 5.26200 5.27105 5.28950 5.31827 5.32454 Beta virt. eigenvalues -- 5.36955 5.39679 5.41143 5.45040 5.45581 Beta virt. eigenvalues -- 5.47035 5.49225 5.53084 5.53564 5.57230 Beta virt. eigenvalues -- 5.57660 5.62290 5.62697 5.64358 5.68662 Beta virt. eigenvalues -- 5.70081 5.78122 5.79611 5.84303 5.86632 Beta virt. eigenvalues -- 5.87302 5.91782 5.94441 5.95633 5.97325 Beta virt. eigenvalues -- 5.99374 6.00575 6.02515 6.04546 6.06809 Beta virt. eigenvalues -- 6.10469 6.19109 6.22979 6.24122 6.26490 Beta virt. eigenvalues -- 6.28666 6.31264 6.34236 6.40027 6.44704 Beta virt. eigenvalues -- 6.45415 6.49162 6.50037 6.52636 6.53699 Beta virt. eigenvalues -- 6.54935 6.55713 6.59114 6.60757 6.62623 Beta virt. eigenvalues -- 6.64247 6.67735 6.70833 6.73043 6.77247 Beta virt. eigenvalues -- 6.78472 6.82409 6.83997 6.84390 6.92119 Beta virt. eigenvalues -- 6.93783 6.95349 6.98614 7.01954 7.04094 Beta virt. eigenvalues -- 7.04943 7.07855 7.12092 7.14762 7.17898 Beta virt. eigenvalues -- 7.21943 7.22525 7.26043 7.29315 7.31383 Beta virt. eigenvalues -- 7.37689 7.42050 7.46651 7.50652 7.65880 Beta virt. eigenvalues -- 7.77899 7.81817 7.86035 7.96815 8.22545 Beta virt. eigenvalues -- 8.31167 8.37907 13.52680 15.29948 15.59821 Beta virt. eigenvalues -- 15.80462 17.42928 17.61913 17.84802 18.16396 Beta virt. eigenvalues -- 18.89114 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.169863 0.365104 0.340926 0.476385 -0.234539 -0.109109 2 H 0.365104 0.379131 -0.010153 0.002687 0.014456 -0.005567 3 H 0.340926 -0.010153 0.370202 -0.015586 -0.011713 0.002366 4 H 0.476385 0.002687 -0.015586 0.442822 -0.029927 -0.035924 5 C -0.234539 0.014456 -0.011713 -0.029927 6.078256 0.304940 6 H -0.109109 -0.005567 0.002366 -0.035924 0.304940 0.597228 7 C -0.000081 -0.052008 0.013602 -0.017561 -0.200940 -0.078523 8 H 0.026484 0.005494 0.005377 -0.003940 -0.108375 -0.021430 9 C -0.025765 -0.004120 0.012314 -0.002876 0.003866 0.008987 10 H -0.010948 -0.001723 -0.002672 -0.001656 -0.057172 -0.001703 11 H 0.001877 0.000405 0.002463 0.000392 0.015271 -0.006136 12 C -0.007086 0.000395 -0.001865 0.000286 -0.013146 0.000799 13 H 0.001028 0.000252 -0.000293 0.000231 0.007353 0.000893 14 H -0.000848 -0.000136 -0.000345 -0.000004 -0.003557 -0.000316 15 H -0.000221 0.000002 -0.000129 -0.000027 0.003542 0.000102 16 O 0.013205 0.002246 -0.002986 0.023079 0.012230 -0.126718 17 O -0.015457 -0.002427 -0.000466 -0.004858 -0.056910 0.012403 18 H 0.013521 0.001184 0.000759 0.000775 -0.026458 -0.001181 19 O 0.014166 0.015883 -0.003216 0.005289 0.048346 0.010967 20 O -0.014952 -0.002542 0.000747 -0.001339 -0.016228 -0.002080 7 8 9 10 11 12 1 C -0.000081 0.026484 -0.025765 -0.010948 0.001877 -0.007086 2 H -0.052008 0.005494 -0.004120 -0.001723 0.000405 0.000395 3 H 0.013602 0.005377 0.012314 -0.002672 0.002463 -0.001865 4 H -0.017561 -0.003940 -0.002876 -0.001656 0.000392 0.000286 5 C -0.200940 -0.108375 0.003866 -0.057172 0.015271 -0.013146 6 H -0.078523 -0.021430 0.008987 -0.001703 -0.006136 0.000799 7 C 5.771249 0.269007 -0.180132 -0.015241 -0.083649 0.054352 8 H 0.269007 0.672310 -0.083332 -0.004563 0.006482 -0.032051 9 C -0.180132 -0.083332 5.983257 0.430135 0.433163 -0.066697 10 H -0.015241 -0.004563 0.430135 0.503622 -0.048591 -0.027712 11 H -0.083649 0.006482 0.433163 -0.048591 0.407013 -0.025105 12 C 0.054352 -0.032051 -0.066697 -0.027712 -0.025105 5.976424 13 H -0.000038 -0.015622 0.004905 -0.000821 -0.005683 0.389055 14 H -0.000922 -0.003571 -0.040743 0.002527 -0.007753 0.440424 15 H -0.020559 -0.007109 0.023351 -0.001625 -0.000640 0.364115 16 O 0.001357 0.015078 0.003747 0.008800 -0.001942 -0.000968 17 O 0.077908 -0.049882 -0.022236 -0.000660 -0.004381 0.003244 18 H 0.004706 -0.004402 -0.001800 -0.001803 0.000112 0.000174 19 O -0.176819 -0.118970 0.100658 0.019480 0.003110 -0.007852 20 O -0.065229 -0.000543 -0.005441 -0.007492 0.002941 0.004203 13 14 15 16 17 18 1 C 0.001028 -0.000848 -0.000221 0.013205 -0.015457 0.013521 2 H 0.000252 -0.000136 0.000002 0.002246 -0.002427 0.001184 3 H -0.000293 -0.000345 -0.000129 -0.002986 -0.000466 0.000759 4 H 0.000231 -0.000004 -0.000027 0.023079 -0.004858 0.000775 5 C 0.007353 -0.003557 0.003542 0.012230 -0.056910 -0.026458 6 H 0.000893 -0.000316 0.000102 -0.126718 0.012403 -0.001181 7 C -0.000038 -0.000922 -0.020559 0.001357 0.077908 0.004706 8 H -0.015622 -0.003571 -0.007109 0.015078 -0.049882 -0.004402 9 C 0.004905 -0.040743 0.023351 0.003747 -0.022236 -0.001800 10 H -0.000821 0.002527 -0.001625 0.008800 -0.000660 -0.001803 11 H -0.005683 -0.007753 -0.000640 -0.001942 -0.004381 0.000112 12 C 0.389055 0.440424 0.364115 -0.000968 0.003244 0.000174 13 H 0.359627 0.001996 0.013665 -0.000670 0.000456 -0.000194 14 H 0.001996 0.366454 -0.013033 -0.000216 0.000379 0.000007 15 H 0.013665 -0.013033 0.351850 0.000276 0.000156 0.000309 16 O -0.000670 -0.000216 0.000276 8.634977 -0.295862 0.002524 17 O 0.000456 0.000379 0.000156 -0.295862 8.742242 0.006119 18 H -0.000194 0.000007 0.000309 0.002524 0.006119 0.581498 19 O -0.001446 0.005066 -0.013512 -0.025815 -0.005497 0.044199 20 O -0.003134 -0.000655 0.004041 -0.004773 0.003611 0.179189 19 20 1 C 0.014166 -0.014952 2 H 0.015883 -0.002542 3 H -0.003216 0.000747 4 H 0.005289 -0.001339 5 C 0.048346 -0.016228 6 H 0.010967 -0.002080 7 C -0.176819 -0.065229 8 H -0.118970 -0.000543 9 C 0.100658 -0.005441 10 H 0.019480 -0.007492 11 H 0.003110 0.002941 12 C -0.007852 0.004203 13 H -0.001446 -0.003134 14 H 0.005066 -0.000655 15 H -0.013512 0.004041 16 O -0.025815 -0.004773 17 O -0.005497 0.003611 18 H 0.044199 0.179189 19 O 8.812578 -0.211882 20 O -0.211882 8.513593 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.006082 -0.002016 -0.001537 0.004063 -0.002750 -0.003579 2 H -0.002016 0.001040 0.005560 -0.007724 0.003135 0.001819 3 H -0.001537 0.005560 -0.001306 -0.004035 0.005262 0.001368 4 H 0.004063 -0.007724 -0.004035 0.018333 -0.016462 -0.005047 5 C -0.002750 0.003135 0.005262 -0.016462 -0.020392 0.009966 6 H -0.003579 0.001819 0.001368 -0.005047 0.009966 0.023963 7 C 0.005625 -0.003997 -0.008912 0.010354 0.006875 -0.024073 8 H 0.002223 0.001439 0.001674 -0.001871 0.012452 0.008750 9 C -0.006267 0.000468 0.000874 -0.001788 -0.003819 0.001482 10 H -0.000350 -0.000078 0.000389 -0.000208 -0.000608 0.000980 11 H -0.001242 0.000084 0.000208 -0.000464 0.001726 0.000139 12 C -0.000510 -0.000377 -0.000619 0.000469 -0.001911 -0.001032 13 H -0.000149 -0.000039 -0.000085 0.000045 -0.000071 -0.000084 14 H -0.000155 -0.000029 -0.000087 0.000034 -0.000740 -0.000085 15 H -0.000246 -0.000049 -0.000084 0.000016 -0.000124 0.000015 16 O 0.008664 -0.001176 -0.000209 0.008762 -0.023409 -0.011661 17 O -0.004584 -0.000147 -0.000026 -0.001508 0.004019 0.001203 18 H 0.000147 0.000117 -0.000061 0.000103 -0.000292 -0.000120 19 O 0.001067 0.001825 0.001370 -0.001792 0.001393 0.001782 20 O 0.000026 -0.000146 0.000100 0.000090 -0.001525 -0.000436 7 8 9 10 11 12 1 C 0.005625 0.002223 -0.006267 -0.000350 -0.001242 -0.000510 2 H -0.003997 0.001439 0.000468 -0.000078 0.000084 -0.000377 3 H -0.008912 0.001674 0.000874 0.000389 0.000208 -0.000619 4 H 0.010354 -0.001871 -0.001788 -0.000208 -0.000464 0.000469 5 C 0.006875 0.012452 -0.003819 -0.000608 0.001726 -0.001911 6 H -0.024073 0.008750 0.001482 0.000980 0.000139 -0.001032 7 C 0.118149 -0.069725 -0.005691 -0.007106 0.002479 0.005107 8 H -0.069725 0.067988 -0.019916 0.001967 -0.001174 -0.012012 9 C -0.005691 -0.019916 0.026947 0.005272 -0.003253 0.005965 10 H -0.007106 0.001967 0.005272 0.001770 -0.000026 -0.001243 11 H 0.002479 -0.001174 -0.003253 -0.000026 0.000324 0.000559 12 C 0.005107 -0.012012 0.005965 -0.001243 0.000559 0.005308 13 H 0.000087 -0.002313 0.001501 -0.000578 0.000492 0.000922 14 H 0.000835 -0.002209 -0.001063 -0.000335 0.000186 0.001246 15 H -0.001263 -0.002533 0.002750 -0.000386 0.000174 0.000886 16 O -0.012131 0.016787 0.001566 0.000137 -0.000398 -0.001060 17 O 0.020528 -0.015349 0.000677 -0.000111 0.000442 0.001089 18 H 0.000699 -0.000488 0.000010 -0.000007 -0.000005 0.000126 19 O -0.018148 0.012847 -0.003727 0.001129 -0.000042 -0.002525 20 O 0.001303 -0.001989 0.000953 0.000149 -0.000036 -0.000130 13 14 15 16 17 18 1 C -0.000149 -0.000155 -0.000246 0.008664 -0.004584 0.000147 2 H -0.000039 -0.000029 -0.000049 -0.001176 -0.000147 0.000117 3 H -0.000085 -0.000087 -0.000084 -0.000209 -0.000026 -0.000061 4 H 0.000045 0.000034 0.000016 0.008762 -0.001508 0.000103 5 C -0.000071 -0.000740 -0.000124 -0.023409 0.004019 -0.000292 6 H -0.000084 -0.000085 0.000015 -0.011661 0.001203 -0.000120 7 C 0.000087 0.000835 -0.001263 -0.012131 0.020528 0.000699 8 H -0.002313 -0.002209 -0.002533 0.016787 -0.015349 -0.000488 9 C 0.001501 -0.001063 0.002750 0.001566 0.000677 0.000010 10 H -0.000578 -0.000335 -0.000386 0.000137 -0.000111 -0.000007 11 H 0.000492 0.000186 0.000174 -0.000398 0.000442 -0.000005 12 C 0.000922 0.001246 0.000886 -0.001060 0.001089 0.000126 13 H -0.000173 0.000618 -0.000104 -0.000242 0.000187 0.000017 14 H 0.000618 0.001861 0.000792 -0.000063 0.000077 0.000015 15 H -0.000104 0.000792 0.000733 -0.000209 0.000121 0.000033 16 O -0.000242 -0.000063 -0.000209 0.452054 -0.167604 0.000138 17 O 0.000187 0.000077 0.000121 -0.167604 0.878894 0.000127 18 H 0.000017 0.000015 0.000033 0.000138 0.000127 -0.001066 19 O -0.000339 -0.000737 -0.000681 0.005160 -0.003476 -0.000301 20 O -0.000024 0.000002 -0.000058 -0.000555 0.001943 0.000247 19 20 1 C 0.001067 0.000026 2 H 0.001825 -0.000146 3 H 0.001370 0.000100 4 H -0.001792 0.000090 5 C 0.001393 -0.001525 6 H 0.001782 -0.000436 7 C -0.018148 0.001303 8 H 0.012847 -0.001989 9 C -0.003727 0.000953 10 H 0.001129 0.000149 11 H -0.000042 -0.000036 12 C -0.002525 -0.000130 13 H -0.000339 -0.000024 14 H -0.000737 0.000002 15 H -0.000681 -0.000058 16 O 0.005160 -0.000555 17 O -0.003476 0.001943 18 H -0.000301 0.000247 19 O 0.007500 -0.001143 20 O -0.001143 0.004780 Mulliken charges and spin densities: 1 2 1 C -1.003550 0.004513 2 H 0.291434 -0.000290 3 H 0.300668 -0.000155 4 H 0.161752 0.001370 5 C 0.270708 -0.027274 6 H 0.450001 0.005350 7 C 0.699521 0.020995 8 H 0.453556 -0.003451 9 C -0.571241 0.002941 10 H 0.219820 0.000757 11 H 0.310650 0.000174 12 C -1.050990 0.000254 13 H 0.248439 -0.000332 14 H 0.255246 0.000163 15 H 0.295444 -0.000217 16 O -0.257569 0.274550 17 O -0.387880 0.716502 18 H 0.200761 -0.000561 19 O -0.514734 0.001161 20 O -0.372037 0.003550 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.249696 0.005437 5 C 0.720709 -0.021924 7 C 1.153078 0.017544 9 C -0.040771 0.003871 12 C -0.251861 -0.000132 16 O -0.257569 0.274550 17 O -0.387880 0.716502 19 O -0.514734 0.001161 20 O -0.171276 0.002989 APT charges: 1 1 C -0.014738 2 H 0.026014 3 H 0.018534 4 H 0.009367 5 C 0.359232 6 H -0.023491 7 C 0.355121 8 H -0.011889 9 C 0.072079 10 H -0.014193 11 H -0.025429 12 C 0.051841 13 H -0.014724 14 H -0.021670 15 H 0.009456 16 O -0.340387 17 O -0.096588 18 H 0.244045 19 O -0.313208 20 O -0.269373 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.039177 5 C 0.335741 7 C 0.343232 9 C 0.032457 12 C 0.024903 16 O -0.340387 17 O -0.096588 19 O -0.313208 20 O -0.025328 Electronic spatial extent (au): = 1341.4074 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.8630 Y= -3.0423 Z= -0.2729 Tot= 3.1741 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.7418 YY= -54.8179 ZZ= -56.0028 XY= -0.7505 XZ= 5.2069 YZ= -0.0007 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.8876 YY= 1.0363 ZZ= -0.1487 XY= -0.7505 XZ= 5.2069 YZ= -0.0007 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.1389 YYY= 1.6576 ZZZ= -2.5137 XYY= -11.0374 XXY= 0.0774 XXZ= -7.9771 XZZ= -3.6948 YZZ= 1.6083 YYZ= 0.0846 XYZ= 5.5708 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -980.3185 YYYY= -467.0367 ZZZZ= -279.7867 XXXY= 0.7124 XXXZ= 1.2891 YYYX= -12.2156 YYYZ= -3.6809 ZZZX= -3.3035 ZZZY= -6.3676 XXYY= -223.2153 XXZZ= -212.8053 YYZZ= -120.5244 XXYZ= -10.2597 YYXZ= 2.7768 ZZXY= -1.9910 N-N= 5.092695102428D+02 E-N=-2.185263745138D+03 KE= 4.950177028427D+02 Exact polarizability: 89.532 -4.328 82.256 -0.757 3.362 76.827 Approx polarizability: 85.858 -5.961 88.294 -2.481 3.418 87.745 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.00042 0.47544 0.16965 0.15859 2 H(1) -0.00012 -0.55439 -0.19782 -0.18493 3 H(1) -0.00030 -1.35709 -0.48424 -0.45268 4 H(1) -0.00009 -0.39464 -0.14082 -0.13164 5 C(13) -0.01019 -11.45204 -4.08637 -3.81999 6 H(1) 0.00285 12.72527 4.54069 4.24469 7 C(13) 0.00448 5.03651 1.79715 1.68000 8 H(1) -0.00021 -0.94157 -0.33598 -0.31407 9 C(13) -0.00040 -0.44804 -0.15987 -0.14945 10 H(1) 0.00009 0.39407 0.14061 0.13145 11 H(1) -0.00002 -0.09781 -0.03490 -0.03263 12 C(13) 0.00079 0.88799 0.31686 0.29620 13 H(1) -0.00001 -0.04803 -0.01714 -0.01602 14 H(1) 0.00012 0.54984 0.19620 0.18341 15 H(1) -0.00001 -0.02937 -0.01048 -0.00980 16 O(17) 0.04023 -24.38827 -8.70234 -8.13505 17 O(17) 0.03897 -23.62505 -8.43001 -7.88047 18 H(1) -0.00015 -0.65600 -0.23408 -0.21882 19 O(17) 0.00021 -0.12840 -0.04582 -0.04283 20 O(17) -0.00099 0.59935 0.21386 0.19992 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.002493 0.000265 0.002227 2 Atom -0.002332 -0.001637 0.003968 3 Atom -0.000608 0.001335 -0.000727 4 Atom -0.004564 0.004528 0.000036 5 Atom 0.008818 -0.001356 -0.007462 6 Atom 0.000920 0.007740 -0.008660 7 Atom 0.019615 -0.004965 -0.014650 8 Atom 0.014280 -0.008033 -0.006247 9 Atom 0.004212 -0.002024 -0.002188 10 Atom 0.001852 -0.000837 -0.001016 11 Atom 0.002475 -0.000561 -0.001915 12 Atom 0.003194 -0.001529 -0.001665 13 Atom 0.002193 -0.001196 -0.000996 14 Atom 0.001310 -0.000579 -0.000730 15 Atom 0.001834 -0.000922 -0.000912 16 Atom 0.026784 0.703288 -0.730071 17 Atom 0.082886 1.257599 -1.340485 18 Atom -0.003821 0.001476 0.002345 19 Atom 0.004885 -0.004204 -0.000681 20 Atom 0.001911 0.002962 -0.004873 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.004565 -0.005763 0.006303 2 Atom -0.001764 -0.003656 0.004057 3 Atom -0.002621 -0.001792 0.002375 4 Atom -0.000688 -0.000574 0.006760 5 Atom -0.012004 -0.003108 0.006525 6 Atom -0.014329 0.001710 -0.000752 7 Atom 0.014583 0.004695 0.006889 8 Atom 0.001257 -0.000453 0.001748 9 Atom -0.002311 0.000066 -0.000003 10 Atom -0.001549 -0.001420 0.000706 11 Atom -0.002353 0.000174 -0.000190 12 Atom 0.000391 0.000107 0.000110 13 Atom 0.000079 0.000528 0.000128 14 Atom -0.000381 -0.000088 0.000032 15 Atom 0.000347 -0.000577 -0.000115 16 Atom 1.061260 -0.288294 -0.397562 17 Atom 2.098635 -0.541829 -0.743209 18 Atom 0.005426 -0.005365 -0.008441 19 Atom 0.003531 -0.000655 0.002588 20 Atom 0.011702 0.000935 0.000563 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0064 -0.859 -0.307 -0.287 0.8693 0.1501 0.4709 1 C(13) Bbb -0.0051 -0.682 -0.243 -0.228 0.1666 0.8080 -0.5651 Bcc 0.0115 1.541 0.550 0.514 -0.4653 0.5698 0.6774 Baa -0.0040 -2.149 -0.767 -0.717 0.8366 -0.2278 0.4981 2 H(1) Bbb -0.0037 -1.977 -0.705 -0.659 0.4003 0.8751 -0.2720 Bcc 0.0077 4.126 1.472 1.376 -0.3739 0.4270 0.8233 Baa -0.0025 -1.331 -0.475 -0.444 0.8365 0.2808 0.4705 3 H(1) Bbb -0.0023 -1.212 -0.433 -0.404 -0.2039 -0.6374 0.7431 Bcc 0.0048 2.544 0.908 0.849 -0.5086 0.7176 0.4759 Baa -0.0049 -2.592 -0.925 -0.865 0.2561 -0.5525 0.7932 4 H(1) Bbb -0.0046 -2.456 -0.877 -0.819 0.9646 0.2000 -0.1721 Bcc 0.0095 5.048 1.801 1.684 -0.0636 0.8091 0.5842 Baa -0.0128 -1.713 -0.611 -0.571 0.2825 0.6826 -0.6740 5 C(13) Bbb -0.0055 -0.741 -0.264 -0.247 0.5419 0.4662 0.6993 Bcc 0.0183 2.454 0.876 0.819 0.7915 -0.5628 -0.2382 Baa -0.0108 -5.751 -2.052 -1.918 0.7337 0.5516 -0.3967 6 H(1) Bbb -0.0084 -4.471 -1.595 -1.491 0.2776 0.2895 0.9160 Bcc 0.0192 10.221 3.647 3.410 -0.6202 0.7822 -0.0593 Baa -0.0185 -2.481 -0.885 -0.828 0.1022 -0.5367 0.8375 7 C(13) Bbb -0.0091 -1.225 -0.437 -0.409 -0.4525 0.7247 0.5197 Bcc 0.0276 3.707 1.323 1.236 0.8859 0.4321 0.1688 Baa -0.0092 -4.896 -1.747 -1.633 -0.0557 0.8535 -0.5180 8 H(1) Bbb -0.0052 -2.764 -0.986 -0.922 -0.0136 0.5182 0.8552 Bcc 0.0144 7.660 2.733 2.555 0.9984 0.0547 -0.0173 Baa -0.0028 -0.374 -0.133 -0.125 0.3137 0.9491 -0.0292 9 C(13) Bbb -0.0022 -0.294 -0.105 -0.098 0.0007 0.0306 0.9995 Bcc 0.0050 0.668 0.238 0.223 0.9495 -0.3135 0.0089 Baa -0.0016 -0.876 -0.313 -0.292 0.1002 -0.5400 0.8357 10 H(1) Bbb -0.0015 -0.810 -0.289 -0.270 0.5190 0.7450 0.4192 Bcc 0.0032 1.686 0.602 0.563 0.8489 -0.3917 -0.3549 Baa -0.0020 -1.055 -0.376 -0.352 0.2211 0.4812 0.8483 11 H(1) Bbb -0.0018 -0.955 -0.341 -0.319 0.4266 0.7345 -0.5278 Bcc 0.0038 2.010 0.717 0.671 0.8770 -0.4786 0.0429 Baa -0.0017 -0.232 -0.083 -0.077 0.0224 -0.5172 0.8556 12 C(13) Bbb -0.0015 -0.201 -0.072 -0.067 -0.0828 0.8519 0.5172 Bcc 0.0032 0.433 0.155 0.145 0.9963 0.0824 0.0237 Baa -0.0013 -0.677 -0.241 -0.226 0.0594 0.8540 -0.5168 13 H(1) Bbb -0.0010 -0.540 -0.193 -0.180 -0.1513 0.5195 0.8410 Bcc 0.0023 1.217 0.434 0.406 0.9867 0.0282 0.1601 Baa -0.0007 -0.393 -0.140 -0.131 0.0103 -0.1731 0.9848 14 H(1) Bbb -0.0007 -0.347 -0.124 -0.116 0.1953 0.9663 0.1678 Bcc 0.0014 0.740 0.264 0.247 0.9807 -0.1906 -0.0437 Baa -0.0011 -0.561 -0.200 -0.187 0.1203 0.4608 0.8793 15 H(1) Bbb -0.0009 -0.504 -0.180 -0.168 -0.1996 0.8789 -0.4333 Bcc 0.0020 1.065 0.380 0.355 0.9725 0.1234 -0.1977 Baa -0.8344 60.374 21.543 20.139 0.1057 0.1799 0.9780 16 O(17) Bbb -0.7488 54.182 19.333 18.073 0.8098 -0.5863 0.0204 Bcc 1.5832 -114.556 -40.876 -38.212 0.5771 0.7899 -0.2077 Baa -1.5422 111.595 39.820 37.224 -0.2548 0.4219 0.8701 17 O(17) Bbb -1.5002 108.555 38.735 36.210 0.7655 -0.4618 0.4481 Bcc 3.0425 -220.150 -78.555 -73.434 0.5908 0.7802 -0.2053 Baa -0.0072 -3.850 -1.374 -1.284 0.8723 -0.4851 0.0612 18 H(1) Bbb -0.0065 -3.452 -1.232 -1.152 0.2820 0.6014 0.7475 Bcc 0.0137 7.302 2.606 2.436 -0.3994 -0.6348 0.6614 Baa -0.0066 0.478 0.171 0.160 -0.2891 0.8652 -0.4096 19 O(17) Bbb 0.0005 -0.037 -0.013 -0.012 -0.1667 0.3758 0.9116 Bcc 0.0061 -0.442 -0.158 -0.147 0.9427 0.3319 0.0356 Baa -0.0093 0.673 0.240 0.224 0.7233 -0.6875 -0.0653 20 O(17) Bbb -0.0049 0.355 0.127 0.119 0.0092 -0.0850 0.9963 Bcc 0.0142 -1.028 -0.367 -0.343 0.6905 0.7212 0.0551 --------------------------------------------------------------------------------- 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 --- -8.0378 -0.0014 -0.0013 -0.0011 4.8366 8.9935 Low frequencies --- 58.4930 92.5912 104.2067 Diagonal vibrational polarizability: 7.8305255 17.1615886 35.2755974 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 -- 58.4812 92.5762 104.1931 Red. masses -- 4.6118 3.1891 3.3412 Frc consts -- 0.0093 0.0161 0.0214 IR Inten -- 1.2126 0.7364 0.8830 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.18 0.17 0.01 -0.06 0.01 0.00 0.04 -0.13 2 1 0.21 -0.31 0.09 -0.04 -0.06 0.00 0.06 0.12 -0.07 3 1 0.02 -0.25 0.36 0.04 -0.03 0.00 -0.03 0.01 -0.16 4 1 0.04 -0.11 0.14 0.03 -0.09 0.04 -0.02 0.07 -0.21 5 6 0.00 -0.02 0.07 0.02 -0.04 -0.01 -0.03 -0.08 -0.04 6 1 -0.06 0.10 0.14 0.06 -0.03 0.00 -0.04 -0.16 -0.10 7 6 0.00 -0.02 0.03 0.00 -0.01 -0.04 -0.05 -0.06 0.06 8 1 0.06 -0.05 0.06 0.02 -0.05 -0.01 -0.12 -0.08 0.07 9 6 0.01 -0.02 -0.09 0.02 0.01 -0.13 -0.02 -0.02 0.14 10 1 -0.06 0.01 -0.12 0.10 0.26 -0.25 -0.06 -0.24 0.25 11 1 0.07 -0.04 -0.10 -0.01 -0.19 -0.35 0.04 0.15 0.34 12 6 0.04 -0.02 -0.17 -0.04 -0.04 0.19 -0.02 0.10 -0.12 13 1 0.12 -0.05 -0.15 -0.11 -0.37 0.32 -0.01 0.41 -0.26 14 1 0.04 -0.02 -0.27 -0.01 0.01 0.02 -0.02 0.10 0.05 15 1 -0.03 0.00 -0.16 -0.06 0.20 0.45 -0.04 -0.12 -0.37 16 8 0.02 0.00 -0.13 0.00 -0.07 0.01 -0.04 -0.09 0.00 17 8 -0.11 0.09 -0.19 0.19 0.18 -0.06 0.18 0.16 -0.07 18 1 0.02 0.21 0.29 -0.11 -0.04 0.00 -0.01 -0.04 0.01 19 8 -0.09 0.04 0.06 -0.06 0.03 -0.01 -0.01 -0.03 0.08 20 8 0.06 0.09 0.24 -0.12 -0.01 0.03 -0.03 -0.05 0.09 4 5 6 A A A Frequencies -- 115.0078 193.6337 202.2043 Red. masses -- 4.5048 2.8422 1.1337 Frc consts -- 0.0351 0.0628 0.0273 IR Inten -- 3.9252 0.8279 0.3566 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.08 0.01 -0.11 0.04 -0.02 0.05 0.01 -0.02 2 1 0.29 0.06 0.01 -0.19 0.09 0.01 0.60 -0.06 -0.02 3 1 0.01 -0.02 0.12 -0.09 0.06 -0.13 -0.24 -0.31 0.29 4 1 0.04 0.19 -0.11 -0.10 0.03 0.03 -0.16 0.39 -0.31 5 6 0.03 0.07 0.03 -0.02 -0.01 0.00 -0.01 0.00 0.00 6 1 0.00 0.06 0.02 -0.12 -0.01 0.00 -0.03 -0.02 -0.01 7 6 0.05 0.05 0.08 0.04 -0.11 0.03 -0.02 0.00 0.02 8 1 0.08 0.01 0.12 0.06 -0.12 0.05 -0.01 0.01 0.01 9 6 0.00 -0.03 0.00 0.09 -0.03 -0.02 -0.02 0.00 0.00 10 1 -0.10 -0.05 0.00 0.13 0.04 -0.06 -0.03 0.02 -0.02 11 1 -0.03 -0.02 0.01 0.20 -0.08 -0.06 0.00 -0.02 -0.02 12 6 0.12 -0.18 -0.08 -0.02 0.15 -0.01 -0.03 0.02 -0.01 13 1 0.23 -0.13 -0.09 0.05 -0.15 0.13 0.04 -0.13 0.06 14 1 0.03 -0.31 -0.10 0.13 0.37 -0.35 0.01 0.08 -0.18 15 1 0.21 -0.23 -0.12 -0.35 0.38 0.18 -0.15 0.13 0.09 16 8 0.02 0.04 -0.03 0.09 0.16 -0.05 -0.01 0.01 0.02 17 8 -0.07 0.04 -0.05 -0.06 0.01 -0.02 0.02 -0.01 0.03 18 1 -0.20 -0.39 -0.25 -0.04 -0.20 0.08 0.01 0.02 -0.01 19 8 0.11 0.09 0.12 0.03 -0.09 0.05 -0.02 -0.02 0.00 20 8 -0.32 -0.12 -0.05 -0.04 -0.14 0.05 0.02 0.00 -0.03 7 8 9 A A A Frequencies -- 213.2739 259.3337 280.0400 Red. masses -- 1.6391 3.3983 2.5188 Frc consts -- 0.0439 0.1347 0.1164 IR Inten -- 1.0692 14.5380 3.1946 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.05 0.01 0.15 0.16 -0.05 0.02 -0.09 0.00 2 1 0.15 -0.14 -0.03 0.13 0.34 0.08 -0.11 -0.17 -0.07 3 1 -0.20 -0.21 0.15 0.25 0.26 -0.15 0.11 0.00 0.02 4 1 -0.16 0.14 -0.03 0.22 0.04 -0.19 0.08 -0.21 0.11 5 6 0.01 0.00 -0.04 0.03 -0.01 0.08 0.00 0.01 -0.07 6 1 -0.03 0.04 -0.01 -0.05 -0.06 0.04 -0.05 0.06 -0.04 7 6 0.02 -0.03 -0.06 0.01 -0.01 0.02 -0.04 0.04 -0.02 8 1 0.02 -0.04 -0.05 0.07 0.09 -0.05 -0.12 0.06 -0.04 9 6 0.03 -0.01 -0.02 0.03 0.00 0.02 -0.08 0.01 0.15 10 1 0.08 -0.03 0.00 0.03 0.01 0.02 -0.09 -0.22 0.26 11 1 -0.01 0.01 0.00 0.01 0.00 0.01 -0.16 0.17 0.32 12 6 -0.01 0.02 0.06 0.07 -0.06 0.03 0.01 -0.06 0.00 13 1 -0.29 0.38 -0.13 0.05 0.02 0.00 0.30 -0.29 0.13 14 1 -0.06 -0.05 0.56 0.02 -0.13 0.12 0.01 -0.05 -0.41 15 1 0.27 -0.24 -0.18 0.18 -0.12 -0.02 -0.21 0.10 0.13 16 8 0.08 0.10 -0.03 0.05 0.04 0.01 0.09 0.11 -0.07 17 8 0.04 -0.04 0.02 -0.06 0.05 -0.01 0.13 -0.08 0.02 18 1 -0.07 -0.04 0.11 -0.17 0.01 0.55 -0.10 0.02 0.15 19 8 -0.03 0.01 -0.03 -0.25 -0.15 -0.11 -0.08 0.03 -0.03 20 8 -0.06 -0.02 0.06 0.00 -0.03 0.01 -0.06 0.04 0.00 10 11 12 A A A Frequencies -- 307.9580 365.2847 375.6329 Red. masses -- 2.5657 3.6531 1.2528 Frc consts -- 0.1434 0.2872 0.1041 IR Inten -- 1.8972 23.7216 94.1490 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 -0.01 0.02 0.09 0.04 0.02 -0.01 0.01 0.00 2 1 0.07 -0.01 0.01 0.13 -0.02 -0.01 -0.01 0.04 0.02 3 1 0.43 0.23 0.06 0.14 0.08 0.13 0.00 0.01 -0.03 4 1 0.36 -0.32 -0.03 0.13 -0.02 -0.01 -0.01 0.01 -0.02 5 6 -0.04 0.03 0.01 0.03 0.11 -0.03 -0.01 -0.02 0.02 6 1 -0.10 0.04 0.02 0.14 0.14 0.00 -0.06 -0.04 0.01 7 6 -0.05 -0.03 0.05 0.07 0.02 -0.19 -0.03 -0.01 0.04 8 1 0.02 -0.06 0.08 0.15 0.11 -0.25 -0.05 -0.01 0.03 9 6 -0.10 -0.07 -0.09 -0.01 -0.08 0.04 0.01 0.04 0.00 10 1 -0.10 0.07 -0.16 0.09 -0.33 0.19 0.00 0.08 -0.03 11 1 -0.05 -0.16 -0.17 -0.13 0.12 0.24 0.04 0.00 -0.04 12 6 -0.19 0.02 -0.06 -0.06 0.01 0.01 0.05 0.00 0.01 13 1 -0.35 0.13 -0.12 -0.06 -0.07 0.04 0.07 0.00 0.00 14 1 -0.14 0.10 0.13 0.02 0.13 -0.10 0.01 -0.06 0.02 15 1 -0.18 -0.06 -0.14 -0.22 0.07 0.05 0.10 -0.02 0.00 16 8 0.03 0.10 -0.01 -0.08 -0.02 0.06 0.04 0.03 -0.02 17 8 0.05 -0.02 0.06 -0.06 0.05 0.04 0.01 -0.02 -0.01 18 1 0.04 -0.02 -0.13 0.13 0.07 -0.48 0.20 0.30 -0.90 19 8 0.03 -0.02 0.07 0.06 0.00 -0.20 -0.08 -0.03 0.01 20 8 0.02 -0.02 -0.03 -0.03 -0.11 0.22 0.00 0.01 0.03 13 14 15 A A A Frequencies -- 421.3595 504.1263 564.5487 Red. masses -- 3.4295 4.4585 4.5221 Frc consts -- 0.3587 0.6676 0.8492 IR Inten -- 0.6809 7.7407 4.9790 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.12 -0.07 -0.04 0.11 0.11 0.01 -0.12 -0.14 2 1 0.12 -0.27 -0.17 -0.10 0.09 0.09 0.01 -0.10 -0.12 3 1 0.23 0.04 0.22 -0.11 0.05 0.06 -0.01 -0.15 -0.18 4 1 0.18 -0.34 -0.16 -0.09 0.20 0.22 0.00 -0.10 -0.13 5 6 -0.17 0.02 -0.11 -0.01 0.14 0.02 0.10 -0.14 -0.03 6 1 -0.24 0.02 -0.12 -0.04 0.19 0.06 0.23 -0.21 -0.06 7 6 -0.05 -0.03 -0.01 -0.05 0.15 0.07 -0.09 0.06 -0.03 8 1 -0.13 -0.04 -0.01 -0.07 0.29 -0.04 -0.31 0.11 -0.08 9 6 0.09 0.10 -0.01 -0.12 0.18 -0.03 -0.17 0.22 0.00 10 1 0.12 0.20 -0.06 -0.23 0.42 -0.17 -0.23 0.31 -0.06 11 1 0.16 0.01 -0.10 -0.06 -0.01 -0.22 -0.16 0.12 -0.10 12 6 0.19 0.03 0.02 -0.02 0.00 -0.02 -0.06 -0.02 -0.02 13 1 0.28 0.01 0.03 0.09 0.01 -0.01 0.12 -0.05 0.01 14 1 0.08 -0.13 -0.01 -0.15 -0.19 -0.03 -0.23 -0.28 -0.10 15 1 0.32 0.01 0.03 0.16 -0.03 -0.02 0.15 -0.03 0.00 16 8 -0.20 0.11 0.01 -0.05 -0.05 -0.13 0.20 0.03 0.13 17 8 0.00 0.04 0.10 0.15 -0.13 -0.07 -0.14 0.12 0.04 18 1 0.00 -0.07 0.13 0.04 -0.17 0.18 0.05 -0.11 0.03 19 8 0.02 -0.04 0.01 0.05 -0.11 -0.03 0.08 -0.01 -0.02 20 8 0.03 -0.06 0.02 0.06 -0.19 0.11 0.04 -0.10 0.06 16 17 18 A A A Frequencies -- 660.4579 777.9921 843.9360 Red. masses -- 2.8545 1.3481 2.4697 Frc consts -- 0.7336 0.4807 1.0364 IR Inten -- 7.8034 1.1382 1.8314 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.05 0.10 -0.01 -0.01 0.00 -0.03 0.14 0.07 2 1 0.18 0.45 0.38 0.02 0.03 0.03 0.08 -0.26 -0.18 3 1 0.12 0.19 -0.04 0.00 0.00 -0.03 0.11 0.26 0.61 4 1 0.04 -0.05 -0.39 -0.01 -0.01 -0.05 0.10 -0.09 0.17 5 6 -0.17 -0.16 0.16 -0.01 -0.02 0.01 -0.07 0.12 -0.10 6 1 -0.18 0.01 0.27 -0.02 0.00 0.02 0.14 -0.08 -0.22 7 6 -0.09 -0.09 -0.13 -0.01 0.00 0.03 -0.10 -0.11 -0.09 8 1 -0.12 -0.08 -0.15 -0.11 0.11 -0.07 -0.16 -0.22 0.00 9 6 -0.02 0.06 -0.02 0.01 -0.06 0.11 -0.01 0.00 0.01 10 1 0.08 -0.10 0.07 0.09 0.46 -0.15 0.18 0.06 0.01 11 1 -0.02 0.15 0.08 0.01 -0.46 -0.34 0.01 -0.06 -0.05 12 6 0.03 0.02 0.01 0.01 -0.01 0.03 0.02 0.02 0.02 13 1 0.09 -0.05 0.04 0.25 0.27 -0.08 0.21 0.08 0.01 14 1 -0.05 -0.11 -0.03 0.08 0.10 -0.14 -0.06 -0.10 -0.09 15 1 0.15 0.04 0.06 -0.30 -0.20 -0.25 0.05 -0.05 -0.06 16 8 0.04 0.01 -0.03 0.01 0.00 0.00 0.14 -0.10 0.05 17 8 0.04 -0.03 -0.03 0.00 0.00 0.00 -0.02 0.01 -0.03 18 1 -0.01 -0.07 0.06 -0.01 0.00 0.00 -0.01 0.00 0.04 19 8 0.11 0.07 -0.05 0.03 0.02 -0.08 -0.01 -0.01 0.05 20 8 -0.01 0.03 0.01 -0.02 0.03 0.01 0.00 0.00 -0.01 19 20 21 A A A Frequencies -- 890.8635 954.3241 965.6718 Red. masses -- 2.5921 2.3493 1.8396 Frc consts -- 1.2120 1.2606 1.0107 IR Inten -- 6.1767 32.0716 6.2275 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.04 0.09 0.03 0.06 0.01 -0.05 -0.03 -0.04 2 1 -0.09 0.17 0.17 -0.08 -0.16 -0.13 0.07 -0.02 -0.03 3 1 -0.11 -0.15 -0.26 -0.05 -0.03 0.14 0.05 0.07 0.05 4 1 -0.06 0.32 0.31 0.02 0.08 0.31 0.01 -0.14 -0.22 5 6 0.20 -0.05 -0.07 0.01 -0.04 -0.01 -0.04 0.03 0.04 6 1 0.21 0.12 0.03 -0.17 -0.27 -0.17 -0.10 0.04 0.04 7 6 -0.06 -0.14 -0.12 0.01 -0.11 0.15 0.17 -0.02 -0.01 8 1 -0.16 -0.31 0.00 -0.05 0.04 0.02 0.42 -0.08 0.06 9 6 -0.02 0.04 0.02 0.02 0.03 0.04 0.05 0.09 0.01 10 1 0.24 0.10 0.03 -0.17 0.06 -0.01 0.36 0.09 0.06 11 1 -0.01 -0.03 -0.06 0.45 -0.01 0.08 -0.03 0.11 0.01 12 6 -0.05 0.01 0.02 -0.07 0.01 -0.06 -0.15 -0.01 0.01 13 1 0.29 0.08 0.02 -0.14 -0.25 0.05 0.29 0.05 0.02 14 1 -0.21 -0.23 -0.17 -0.26 -0.26 0.07 -0.39 -0.36 -0.25 15 1 0.04 -0.10 -0.10 0.29 0.12 0.14 -0.01 -0.18 -0.14 16 8 -0.12 0.07 -0.03 -0.02 0.01 0.00 0.00 -0.02 0.00 17 8 0.00 0.01 0.03 0.00 0.00 0.00 0.00 -0.01 0.00 18 1 0.00 0.01 -0.01 -0.03 -0.01 0.01 0.00 0.01 -0.02 19 8 -0.02 -0.01 0.06 0.09 -0.04 -0.15 -0.02 -0.02 0.02 20 8 0.00 0.01 -0.02 -0.07 0.11 0.03 0.00 0.01 -0.01 22 23 24 A A A Frequencies -- 1031.3124 1044.2767 1060.8599 Red. masses -- 3.3292 1.6225 2.6900 Frc consts -- 2.0863 1.0425 1.7837 IR Inten -- 3.1111 1.4840 8.5113 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.11 -0.06 -0.04 -0.05 0.01 -0.08 0.04 0.06 2 1 -0.02 0.14 0.10 0.11 0.17 0.16 0.20 0.08 0.12 3 1 -0.02 -0.12 -0.40 0.08 0.08 -0.09 0.14 0.26 0.28 4 1 -0.07 0.04 -0.25 -0.02 -0.08 -0.31 0.05 -0.20 -0.24 5 6 -0.02 0.19 0.03 0.02 0.08 -0.04 0.07 -0.08 -0.08 6 1 0.22 0.54 0.27 0.24 0.33 0.14 0.18 -0.03 -0.04 7 6 -0.07 -0.02 -0.04 -0.05 0.00 0.01 0.04 0.07 -0.07 8 1 0.11 -0.01 -0.03 -0.32 0.03 -0.02 -0.31 0.08 -0.09 9 6 -0.08 -0.07 -0.02 0.10 -0.02 0.08 0.09 0.11 0.02 10 1 -0.05 -0.04 -0.03 0.02 0.11 0.00 -0.02 0.10 0.01 11 1 0.01 -0.09 -0.03 0.52 -0.12 0.04 -0.10 0.13 0.00 12 6 0.05 0.09 0.01 -0.07 -0.03 -0.07 -0.03 -0.13 -0.03 13 1 0.17 0.02 0.06 -0.19 -0.23 0.01 -0.36 -0.05 -0.10 14 1 -0.06 -0.09 0.00 -0.15 -0.15 0.08 0.20 0.23 0.07 15 1 0.25 0.09 0.05 0.14 0.07 0.09 -0.34 -0.06 -0.02 16 8 0.05 -0.04 0.02 0.02 -0.01 0.01 -0.03 0.03 -0.01 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.04 -0.02 0.01 0.00 0.03 0.01 -0.01 -0.04 -0.02 19 8 0.09 -0.21 0.03 -0.04 0.07 0.00 0.05 -0.17 0.06 20 8 -0.09 0.17 0.03 0.03 -0.06 -0.01 -0.06 0.11 0.02 25 26 27 A A A Frequencies -- 1104.6640 1148.4622 1185.0406 Red. masses -- 2.1757 2.3347 2.3549 Frc consts -- 1.5643 1.8143 1.9485 IR Inten -- 14.3412 13.3943 0.1558 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.00 0.05 -0.06 0.05 -0.03 -0.02 0.05 -0.14 2 1 0.25 0.13 0.16 0.10 -0.17 -0.16 -0.02 -0.38 -0.43 3 1 0.17 0.27 0.20 0.03 0.12 0.29 -0.06 -0.02 0.19 4 1 0.05 -0.27 -0.38 0.08 -0.20 -0.02 0.09 -0.16 0.09 5 6 0.11 -0.02 -0.07 0.08 -0.11 0.07 0.07 0.03 0.20 6 1 0.15 0.07 -0.01 0.21 -0.22 0.00 0.10 0.24 0.35 7 6 0.13 -0.08 0.07 -0.06 0.17 -0.06 0.01 -0.12 -0.10 8 1 0.08 -0.24 0.18 0.02 0.32 -0.16 0.08 -0.07 -0.14 9 6 -0.16 -0.03 0.01 0.00 -0.17 -0.01 -0.04 0.07 0.09 10 1 -0.41 0.06 -0.07 0.17 -0.10 -0.02 -0.17 0.22 -0.01 11 1 -0.21 -0.09 -0.06 0.21 -0.19 0.00 0.00 -0.10 -0.08 12 6 0.07 0.09 0.01 -0.02 0.10 0.00 0.03 -0.03 -0.05 13 1 0.09 0.01 0.04 0.27 -0.04 0.10 -0.26 -0.11 -0.04 14 1 0.00 -0.01 0.05 -0.25 -0.24 -0.06 0.12 0.09 0.14 15 1 0.20 0.12 0.08 0.35 0.05 0.02 -0.04 0.11 0.10 16 8 -0.04 0.02 0.00 -0.04 0.05 -0.01 -0.04 0.02 0.00 17 8 0.00 0.00 -0.01 0.01 -0.02 -0.02 0.02 -0.03 -0.03 18 1 0.00 0.03 -0.02 0.01 -0.03 -0.02 0.00 0.00 0.00 19 8 -0.02 0.03 -0.04 0.00 -0.03 0.05 -0.01 0.02 0.04 20 8 0.01 -0.01 -0.01 0.00 0.01 0.01 0.01 0.00 -0.01 28 29 30 A A A Frequencies -- 1194.8676 1270.3459 1299.2584 Red. masses -- 2.3208 10.2238 1.2542 Frc consts -- 1.9522 9.7209 1.2474 IR Inten -- 7.8174 12.9381 2.9159 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.00 -0.06 0.06 -0.05 0.05 -0.01 -0.02 0.01 2 1 0.11 -0.11 -0.12 -0.07 0.11 0.15 0.04 0.06 0.07 3 1 0.04 0.09 0.13 0.00 -0.09 -0.23 0.05 0.04 -0.01 4 1 0.04 -0.18 -0.11 -0.05 0.14 -0.02 -0.04 0.02 -0.06 5 6 0.10 0.03 0.07 -0.06 0.01 -0.09 0.00 0.01 0.01 6 1 0.25 0.18 0.18 -0.19 -0.08 -0.16 0.35 -0.28 -0.17 7 6 -0.14 -0.03 0.15 0.00 0.03 -0.01 -0.10 0.02 0.01 8 1 -0.16 -0.15 0.24 0.29 -0.05 0.07 0.64 -0.18 0.21 9 6 0.04 0.03 -0.14 0.00 0.01 0.04 -0.05 0.03 0.04 10 1 0.17 -0.32 0.06 0.15 0.10 0.02 0.38 0.11 0.07 11 1 0.08 0.28 0.15 -0.11 -0.05 -0.05 0.12 -0.05 -0.01 12 6 -0.01 -0.04 0.10 0.01 0.00 -0.04 0.02 -0.03 -0.04 13 1 0.20 0.25 -0.02 -0.09 -0.09 -0.01 -0.12 -0.05 -0.04 14 1 0.07 0.08 -0.18 0.01 0.00 0.08 0.10 0.08 0.12 15 1 -0.26 -0.22 -0.17 0.04 0.07 0.05 -0.03 0.09 0.09 16 8 -0.03 0.03 0.02 -0.07 0.20 0.52 0.00 0.01 -0.03 17 8 0.01 -0.02 -0.04 0.08 -0.19 -0.48 0.00 0.00 0.02 18 1 -0.01 0.00 0.03 -0.03 0.05 0.04 0.00 0.00 0.00 19 8 0.03 0.02 -0.09 0.00 -0.01 0.00 0.01 0.00 -0.02 20 8 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1318.5239 1344.9548 1364.0184 Red. masses -- 1.1697 1.5059 1.2603 Frc consts -- 1.1981 1.6049 1.3815 IR Inten -- 0.2167 0.1402 6.6866 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.02 0.05 0.05 -0.02 0.02 -0.01 0.02 2 1 -0.02 0.03 0.04 -0.14 0.00 -0.06 -0.08 -0.08 -0.03 3 1 -0.01 -0.02 -0.04 -0.10 -0.11 0.14 -0.07 -0.09 -0.15 4 1 0.00 -0.01 -0.06 0.04 0.06 0.18 0.01 -0.02 -0.17 5 6 -0.02 0.02 0.00 -0.12 -0.11 -0.04 -0.06 0.06 0.07 6 1 0.23 -0.20 -0.13 0.52 0.34 0.29 0.61 -0.42 -0.21 7 6 0.02 -0.04 -0.04 0.06 0.08 -0.01 0.03 -0.03 0.02 8 1 0.24 0.21 -0.23 -0.01 -0.42 0.37 -0.30 0.00 -0.02 9 6 -0.02 0.02 -0.02 0.00 -0.01 0.01 0.06 -0.01 0.00 10 1 -0.51 -0.02 -0.08 -0.18 0.04 -0.04 -0.10 -0.03 -0.01 11 1 0.57 0.07 0.13 0.14 0.00 0.04 -0.42 0.00 -0.08 12 6 0.00 -0.02 0.07 -0.01 0.00 0.01 0.00 0.03 -0.01 13 1 0.10 0.18 -0.01 0.05 0.03 0.01 -0.04 -0.09 0.03 14 1 0.05 0.05 -0.12 -0.01 0.00 -0.02 -0.09 -0.10 -0.01 15 1 -0.13 -0.13 -0.07 0.01 -0.02 -0.01 0.02 -0.01 -0.04 16 8 -0.01 0.01 0.00 0.01 0.01 0.00 -0.02 0.03 -0.02 17 8 0.00 -0.01 -0.01 0.00 0.00 0.00 0.01 -0.01 -0.01 18 1 0.00 0.00 0.00 0.02 -0.04 -0.01 -0.01 0.02 0.01 19 8 -0.01 0.00 0.03 -0.01 -0.02 -0.03 0.00 0.00 -0.01 20 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1390.2904 1405.6276 1424.7001 Red. masses -- 1.2605 1.4992 1.2336 Frc consts -- 1.4355 1.7452 1.4752 IR Inten -- 2.3985 0.4046 13.3029 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.05 0.01 0.01 0.02 0.00 0.00 0.00 2 1 0.01 0.21 0.11 -0.07 -0.10 -0.07 0.00 0.01 0.01 3 1 0.07 0.05 0.26 -0.05 -0.05 -0.09 -0.02 -0.02 0.01 4 1 -0.05 0.09 0.26 0.01 0.01 -0.10 0.01 -0.03 0.00 5 6 -0.04 -0.05 -0.06 -0.03 0.01 0.02 0.00 0.00 0.00 6 1 0.36 0.23 0.15 0.14 -0.06 -0.02 0.01 -0.01 0.00 7 6 0.00 -0.08 0.08 0.12 -0.01 0.02 -0.01 -0.01 0.00 8 1 0.17 0.52 -0.36 -0.46 0.11 -0.10 0.04 0.00 0.00 9 6 -0.01 0.01 -0.01 -0.16 0.00 -0.04 0.04 0.00 0.01 10 1 0.18 -0.05 0.05 0.60 -0.03 0.10 -0.13 0.02 -0.02 11 1 -0.20 0.01 -0.05 0.36 0.00 0.06 -0.12 0.01 -0.01 12 6 0.02 0.01 -0.01 0.00 -0.05 -0.01 -0.11 -0.06 -0.03 13 1 -0.06 -0.04 0.00 0.06 0.16 -0.09 0.45 0.17 -0.06 14 1 -0.03 -0.05 0.02 0.16 0.18 0.03 0.23 0.41 0.10 15 1 -0.04 0.02 -0.01 0.09 0.11 0.17 0.45 0.10 0.25 16 8 0.00 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 18 1 -0.06 0.18 0.03 0.03 -0.09 -0.02 -0.15 0.42 0.08 19 8 0.00 0.01 0.02 -0.01 0.00 0.01 0.02 0.00 0.00 20 8 0.00 -0.01 -0.01 0.00 0.01 0.00 -0.01 -0.02 -0.01 37 38 39 A A A Frequencies -- 1429.0074 1432.1398 1486.4635 Red. masses -- 1.1909 1.3234 1.0738 Frc consts -- 1.4329 1.5993 1.3979 IR Inten -- 19.0665 45.9151 3.2747 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.06 0.06 0.00 -0.07 -0.09 0.01 0.00 0.01 2 1 -0.02 -0.25 -0.15 -0.01 0.33 0.19 -0.10 -0.10 -0.07 3 1 -0.15 -0.11 -0.24 0.18 0.11 0.33 0.08 0.08 0.00 4 1 0.11 -0.15 -0.23 -0.14 0.18 0.27 -0.07 0.14 -0.11 5 6 0.00 -0.03 -0.03 0.01 0.05 0.07 0.00 -0.01 0.00 6 1 -0.03 0.09 0.05 -0.06 -0.22 -0.11 0.01 0.03 0.03 7 6 0.00 0.01 0.01 0.04 0.03 -0.04 -0.01 -0.01 0.00 8 1 0.06 0.03 0.00 -0.27 -0.23 0.14 0.01 0.04 -0.04 9 6 -0.02 0.00 0.00 -0.03 -0.01 0.00 -0.01 -0.07 -0.02 10 1 0.08 -0.02 0.02 0.02 0.04 -0.02 0.08 0.57 -0.31 11 1 0.08 -0.02 -0.01 0.15 0.01 0.06 -0.08 0.43 0.49 12 6 0.04 0.02 0.01 0.03 0.01 0.01 0.00 0.01 0.00 13 1 -0.17 -0.05 0.01 -0.11 0.00 0.00 0.06 -0.15 0.07 14 1 -0.08 -0.16 -0.03 -0.04 -0.09 -0.06 0.04 0.05 0.10 15 1 -0.18 -0.03 -0.08 -0.10 -0.02 -0.05 -0.02 -0.08 -0.10 16 8 0.01 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 18 1 -0.25 0.71 0.13 -0.17 0.48 0.08 0.00 0.01 0.00 19 8 0.04 -0.01 0.01 0.03 -0.02 0.00 0.00 0.00 0.00 20 8 -0.02 -0.04 -0.01 -0.02 -0.02 -0.01 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1498.4000 1502.8641 1505.9255 Red. masses -- 1.0433 1.0515 1.0425 Frc consts -- 1.3801 1.3993 1.3930 IR Inten -- 8.1496 3.9228 6.6863 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.03 -0.05 0.01 -0.01 0.00 0.00 0.00 2 1 0.05 -0.36 -0.21 0.69 -0.04 0.02 0.06 -0.02 -0.01 3 1 0.42 0.45 -0.20 0.00 0.06 -0.43 0.04 0.04 -0.04 4 1 -0.29 0.50 -0.04 0.08 -0.19 0.51 -0.02 0.03 0.04 5 6 -0.01 -0.03 0.00 -0.03 0.01 0.00 0.00 0.00 0.00 6 1 0.05 0.05 0.06 0.07 -0.02 -0.01 0.00 -0.01 0.00 7 6 0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 8 1 0.01 0.00 0.01 -0.04 -0.02 0.01 -0.05 -0.01 0.00 9 6 0.01 0.01 0.00 0.00 -0.01 0.00 -0.01 0.02 -0.02 10 1 -0.07 -0.13 0.06 0.02 0.10 -0.05 -0.03 -0.13 0.05 11 1 0.00 -0.09 -0.10 0.00 0.07 0.09 0.09 -0.05 -0.07 12 6 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 0.02 -0.04 13 1 -0.04 0.04 -0.02 -0.03 0.00 0.00 0.48 -0.29 0.16 14 1 0.00 0.01 -0.08 0.01 0.01 -0.04 -0.02 -0.01 0.66 15 1 0.05 0.00 0.01 0.03 -0.02 -0.01 -0.39 -0.01 -0.12 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 0.04 0.01 0.00 0.01 0.00 -0.01 0.01 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1513.5978 3053.8012 3055.6794 Red. masses -- 1.0531 1.0596 1.0376 Frc consts -- 1.4215 5.8219 5.7082 IR Inten -- 6.4945 22.5652 20.5310 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 -0.01 0.01 0.01 0.00 0.01 -0.02 0.00 0.00 0.00 3 1 -0.02 -0.02 0.01 0.03 -0.02 0.00 0.00 0.00 0.00 4 1 0.01 -0.02 -0.01 -0.02 -0.01 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 -0.04 0.06 0.00 0.00 -0.01 7 6 0.01 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 8 1 0.00 -0.01 0.00 0.01 -0.08 -0.10 0.00 0.02 0.02 9 6 -0.03 0.03 0.01 0.00 -0.07 -0.01 0.00 0.01 0.01 10 1 0.07 -0.08 0.08 -0.09 0.27 0.58 0.02 -0.07 -0.14 11 1 0.07 -0.07 -0.08 0.09 0.51 -0.49 -0.01 -0.07 0.07 12 6 -0.02 0.04 0.02 -0.01 0.00 0.00 -0.04 -0.03 -0.02 13 1 -0.10 -0.49 0.23 -0.01 0.04 0.09 -0.07 0.27 0.61 14 1 0.21 0.35 -0.14 0.14 -0.10 0.00 0.43 -0.31 -0.01 15 1 0.32 -0.43 -0.43 0.01 0.04 -0.04 0.06 0.36 -0.33 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 3070.6499 3075.5566 3091.9593 Red. masses -- 1.0359 1.0854 1.0931 Frc consts -- 5.7549 6.0493 6.1569 IR Inten -- 10.1851 2.8781 2.4431 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 -0.04 0.00 0.00 0.00 0.00 -0.01 0.01 2 1 -0.04 -0.34 0.49 0.00 0.02 -0.03 0.01 0.07 -0.10 3 1 -0.40 0.37 0.01 0.04 -0.04 0.00 -0.02 0.02 0.00 4 1 0.51 0.27 -0.01 -0.05 -0.03 0.00 0.00 -0.01 0.00 5 6 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.03 -0.05 6 1 0.00 -0.01 0.02 0.00 0.07 -0.11 -0.03 -0.40 0.61 7 6 0.00 0.00 0.00 0.00 -0.05 -0.06 0.00 0.00 0.01 8 1 0.00 0.04 0.05 -0.05 0.56 0.74 0.01 -0.05 -0.07 9 6 0.00 0.00 0.01 0.00 -0.01 0.02 -0.01 0.00 0.06 10 1 0.00 -0.01 -0.02 0.01 -0.05 -0.10 0.07 -0.23 -0.45 11 1 0.01 0.06 -0.06 0.04 0.21 -0.19 0.05 0.28 -0.25 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 13 1 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 0.04 0.10 14 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.07 0.05 0.00 15 1 0.00 -0.01 0.01 -0.01 -0.04 0.03 -0.01 -0.09 0.08 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 3099.5066 3128.1121 3142.1182 Red. masses -- 1.0941 1.1021 1.1026 Frc consts -- 6.1931 6.3536 6.4135 IR Inten -- 18.9973 30.4217 17.9988 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.00 0.04 -0.05 0.00 0.00 -0.01 0.00 -0.01 0.01 3 1 -0.02 0.02 0.00 -0.01 0.01 0.00 -0.01 0.01 0.00 4 1 0.06 0.03 0.00 -0.02 -0.01 0.00 -0.02 -0.01 0.00 5 6 0.00 0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.03 -0.36 0.54 0.00 0.01 -0.02 0.00 0.01 -0.02 7 6 0.00 -0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.01 0.18 0.24 0.01 -0.04 -0.04 0.00 -0.01 -0.01 9 6 0.01 0.01 -0.06 0.00 0.00 0.02 0.00 -0.01 0.02 10 1 -0.07 0.21 0.41 0.03 -0.10 -0.19 0.01 -0.04 -0.08 11 1 -0.05 -0.32 0.29 0.01 0.08 -0.07 0.02 0.11 -0.10 12 6 -0.01 0.00 0.02 -0.05 0.05 0.06 0.02 -0.06 0.06 13 1 0.02 -0.06 -0.13 0.06 -0.26 -0.61 0.03 -0.11 -0.22 14 1 0.07 -0.05 0.01 0.56 -0.39 0.01 -0.37 0.25 0.01 15 1 0.02 0.12 -0.10 0.00 0.11 -0.07 0.11 0.62 -0.55 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3151.8880 3153.8560 3802.9063 Red. masses -- 1.1022 1.1031 1.0683 Frc consts -- 6.4512 6.4645 9.1027 IR Inten -- 11.4720 10.1221 31.4266 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.02 0.00 0.01 0.07 -0.05 0.00 0.00 0.00 2 1 -0.02 -0.01 0.03 -0.05 -0.44 0.65 0.00 0.00 0.00 3 1 0.53 -0.51 -0.02 0.29 -0.25 -0.02 0.00 0.00 0.00 4 1 0.58 0.33 -0.01 -0.41 -0.21 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 6 1 0.00 0.00 0.00 -0.01 -0.07 0.12 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 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.01 -0.02 -0.04 0.00 -0.01 -0.01 0.00 0.00 0.00 11 1 0.00 0.01 -0.01 0.00 -0.01 0.01 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.01 -0.01 0.00 -0.01 0.01 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.93 0.23 0.28 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 -0.01 -0.02 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 Molecular mass: 135.06573 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 880.415831571.434191820.99011 X 0.99906 0.00231 0.04323 Y -0.00486 0.99825 0.05897 Z -0.04302 -0.05913 0.99732 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09838 0.05512 0.04756 Rotational constants (GHZ): 2.04987 1.14847 0.99108 Zero-point vibrational energy 436233.4 (Joules/Mol) 104.26229 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 84.14 133.20 149.91 165.47 278.60 (Kelvin) 290.93 306.85 373.12 402.91 443.08 525.56 540.45 606.24 725.32 812.26 950.25 1119.36 1214.23 1281.75 1373.06 1389.38 1483.83 1502.48 1526.34 1589.36 1652.38 1705.01 1719.15 1827.74 1869.34 1897.06 1935.09 1962.52 2000.32 2022.38 2049.82 2056.02 2060.53 2138.69 2155.86 2162.28 2166.69 2177.73 4393.73 4396.44 4417.97 4425.03 4448.63 4459.49 4500.65 4520.80 4534.86 4537.69 5471.53 Zero-point correction= 0.166153 (Hartree/Particle) Thermal correction to Energy= 0.177059 Thermal correction to Enthalpy= 0.178003 Thermal correction to Gibbs Free Energy= 0.129113 Sum of electronic and zero-point Energies= -497.697109 Sum of electronic and thermal Energies= -497.686203 Sum of electronic and thermal Enthalpies= -497.685259 Sum of electronic and thermal Free Energies= -497.734148 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 111.106 38.272 102.897 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.614 Rotational 0.889 2.981 29.312 Vibrational 109.328 32.310 31.594 Vibration 1 0.596 1.974 4.508 Vibration 2 0.602 1.954 3.605 Vibration 3 0.605 1.946 3.374 Vibration 4 0.608 1.937 3.183 Vibration 5 0.635 1.849 2.193 Vibration 6 0.639 1.837 2.113 Vibration 7 0.644 1.821 2.015 Vibration 8 0.668 1.747 1.666 Vibration 9 0.680 1.711 1.533 Vibration 10 0.698 1.659 1.373 Vibration 11 0.739 1.544 1.100 Vibration 12 0.746 1.522 1.057 Vibration 13 0.784 1.424 0.887 Vibration 14 0.859 1.241 0.648 Vibration 15 0.920 1.108 0.515 Q Log10(Q) Ln(Q) Total Bot 0.409469D-59 -59.387779 -136.745415 Total V=0 0.108873D+18 17.036919 39.228956 Vib (Bot) 0.584017D-73 -73.233574 -168.626537 Vib (Bot) 1 0.353171D+01 0.547985 1.261783 Vib (Bot) 2 0.221992D+01 0.346337 0.797471 Vib (Bot) 3 0.196806D+01 0.294038 0.677047 Vib (Bot) 4 0.177891D+01 0.250155 0.576003 Vib (Bot) 5 0.103223D+01 0.013775 0.031717 Vib (Bot) 6 0.985274D+00 -0.006443 -0.014836 Vib (Bot) 7 0.930043D+00 -0.031497 -0.072524 Vib (Bot) 8 0.749210D+00 -0.125397 -0.288736 Vib (Bot) 9 0.686537D+00 -0.163336 -0.376095 Vib (Bot) 10 0.614748D+00 -0.211303 -0.486544 Vib (Bot) 11 0.500001D+00 -0.301029 -0.693146 Vib (Bot) 12 0.482800D+00 -0.316233 -0.728152 Vib (Bot) 13 0.416288D+00 -0.380606 -0.876378 Vib (Bot) 14 0.324820D+00 -0.488357 -1.124484 Vib (Bot) 15 0.274083D+00 -0.562118 -1.294324 Vib (V=0) 0.155283D+04 3.191124 7.347835 Vib (V=0) 1 0.406693D+01 0.609267 1.402888 Vib (V=0) 2 0.277553D+01 0.443346 1.020842 Vib (V=0) 3 0.253058D+01 0.403220 0.928448 Vib (V=0) 4 0.234785D+01 0.370670 0.853498 Vib (V=0) 5 0.164695D+01 0.216680 0.498924 Vib (V=0) 6 0.160488D+01 0.205443 0.473050 Vib (V=0) 7 0.155593D+01 0.191989 0.442071 Vib (V=0) 8 0.140073D+01 0.146355 0.336994 Vib (V=0) 9 0.134931D+01 0.130113 0.299596 Vib (V=0) 10 0.129241D+01 0.111401 0.256509 Vib (V=0) 11 0.120711D+01 0.081746 0.188227 Vib (V=0) 12 0.119505D+01 0.077386 0.178189 Vib (V=0) 13 0.115061D+01 0.060929 0.140294 Vib (V=0) 14 0.109624D+01 0.039908 0.091891 Vib (V=0) 15 0.107019D+01 0.029463 0.067840 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.616983D+08 7.790273 17.937766 Rotational 0.568188D+06 5.754492 13.250208 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003822 0.000004081 -0.000000122 2 1 0.000000875 -0.000000188 -0.000001599 3 1 0.000001756 0.000000952 0.000003762 4 1 -0.000001455 0.000000401 0.000001605 5 6 0.000009974 -0.000014577 0.000010212 6 1 0.000005356 -0.000001478 0.000002718 7 6 -0.000019252 0.000010358 -0.000015300 8 1 0.000002899 -0.000002600 0.000005216 9 6 0.000003065 -0.000007784 0.000004178 10 1 -0.000004496 -0.000000902 -0.000005766 11 1 0.000003278 -0.000001746 -0.000001469 12 6 -0.000001510 0.000001820 -0.000002549 13 1 0.000000708 0.000001941 0.000000643 14 1 -0.000003271 0.000000209 -0.000002554 15 1 0.000000389 0.000003336 -0.000002955 16 8 -0.000014046 0.000012643 0.000022073 17 8 0.000005249 -0.000013143 -0.000021125 18 1 0.000006138 0.000013599 0.000003749 19 8 0.000023770 -0.000019415 0.000005165 20 8 -0.000023249 0.000012491 -0.000005884 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023770 RMS 0.000009042 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000029200 RMS 0.000007260 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 --- 0.00180 0.00209 0.00283 0.00378 0.00711 Eigenvalues --- 0.00961 0.01509 0.03552 0.03721 0.03853 Eigenvalues --- 0.04106 0.04384 0.04525 0.04575 0.04616 Eigenvalues --- 0.05476 0.05977 0.06525 0.06958 0.07380 Eigenvalues --- 0.10753 0.12349 0.12470 0.13083 0.14074 Eigenvalues --- 0.14659 0.15940 0.17129 0.18030 0.18901 Eigenvalues --- 0.19766 0.20850 0.21351 0.24281 0.27861 Eigenvalues --- 0.28796 0.29425 0.31075 0.32145 0.33289 Eigenvalues --- 0.33459 0.33886 0.33996 0.34090 0.34257 Eigenvalues --- 0.34330 0.34579 0.34654 0.34911 0.35178 Eigenvalues --- 0.35241 0.45166 0.51866 0.53258 Angle between quadratic step and forces= 79.02 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00033366 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05733 0.00000 0.00000 0.00001 0.00001 2.05734 R2 2.05710 0.00000 0.00000 0.00000 0.00000 2.05710 R3 2.05645 0.00000 0.00000 0.00000 0.00000 2.05646 R4 2.85573 -0.00001 0.00000 -0.00001 -0.00001 2.85572 R5 2.06044 0.00000 0.00000 0.00000 0.00000 2.06044 R6 2.89242 0.00000 0.00000 -0.00003 -0.00003 2.89239 R7 2.76004 0.00001 0.00000 0.00003 0.00003 2.76007 R8 2.06370 0.00000 0.00000 0.00000 0.00000 2.06370 R9 2.87787 0.00000 0.00000 0.00004 0.00004 2.87791 R10 2.68628 0.00000 0.00000 -0.00002 -0.00002 2.68625 R11 2.06340 0.00000 0.00000 0.00001 0.00001 2.06341 R12 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R13 2.87666 0.00000 0.00000 -0.00001 -0.00001 2.87665 R14 2.06100 0.00000 0.00000 0.00001 0.00001 2.06100 R15 2.05850 0.00000 0.00000 -0.00001 -0.00001 2.05849 R16 2.05742 0.00000 0.00000 0.00001 0.00001 2.05742 R17 2.45939 -0.00003 0.00000 -0.00005 -0.00005 2.45933 R18 1.82253 -0.00001 0.00000 -0.00002 -0.00002 1.82251 R19 2.68501 0.00003 0.00000 0.00007 0.00007 2.68508 A1 1.89077 0.00000 0.00000 0.00002 0.00002 1.89079 A2 1.90603 0.00000 0.00000 0.00001 0.00001 1.90604 A3 1.93471 0.00000 0.00000 0.00003 0.00003 1.93474 A4 1.88944 0.00000 0.00000 0.00000 0.00000 1.88944 A5 1.91570 -0.00001 0.00000 -0.00005 -0.00005 1.91566 A6 1.92625 0.00000 0.00000 -0.00001 -0.00001 1.92624 A7 1.95076 0.00000 0.00000 0.00002 0.00002 1.95078 A8 2.00586 -0.00001 0.00000 -0.00005 -0.00005 2.00581 A9 1.84604 0.00000 0.00000 0.00003 0.00003 1.84607 A10 1.90224 0.00000 0.00000 -0.00003 -0.00003 1.90221 A11 1.84624 0.00000 0.00000 0.00002 0.00002 1.84625 A12 1.90481 0.00001 0.00000 0.00002 0.00002 1.90483 A13 1.88999 0.00000 0.00000 0.00005 0.00005 1.89003 A14 1.95557 -0.00002 0.00000 -0.00011 -0.00011 1.95547 A15 1.94554 0.00002 0.00000 0.00010 0.00010 1.94564 A16 1.92279 0.00001 0.00000 -0.00001 -0.00001 1.92278 A17 1.88894 0.00000 0.00000 0.00005 0.00005 1.88898 A18 1.86013 -0.00001 0.00000 -0.00007 -0.00007 1.86006 A19 1.89761 0.00000 0.00000 -0.00006 -0.00006 1.89755 A20 1.89183 0.00000 0.00000 0.00004 0.00004 1.89187 A21 1.96420 -0.00001 0.00000 -0.00001 -0.00001 1.96419 A22 1.86350 0.00000 0.00000 0.00000 0.00000 1.86350 A23 1.91934 0.00000 0.00000 0.00002 0.00002 1.91936 A24 1.92430 0.00000 0.00000 0.00001 0.00001 1.92431 A25 1.93622 0.00000 0.00000 0.00001 0.00001 1.93623 A26 1.93418 0.00000 0.00000 -0.00003 -0.00003 1.93415 A27 1.93154 0.00000 0.00000 0.00001 0.00001 1.93155 A28 1.88483 0.00000 0.00000 0.00000 0.00000 1.88484 A29 1.88609 0.00000 0.00000 0.00000 0.00000 1.88609 A30 1.88924 0.00000 0.00000 0.00001 0.00001 1.88925 A31 1.95902 0.00000 0.00000 -0.00001 -0.00001 1.95901 A32 1.91501 0.00002 0.00000 0.00004 0.00004 1.91505 A33 1.79377 0.00002 0.00000 0.00005 0.00005 1.79382 D1 -3.11621 0.00000 0.00000 0.00061 0.00061 -3.11560 D2 -0.93647 0.00000 0.00000 0.00055 0.00055 -0.93592 D3 1.16593 0.00000 0.00000 0.00057 0.00057 1.16649 D4 -1.02817 0.00000 0.00000 0.00063 0.00063 -1.02754 D5 1.15157 0.00000 0.00000 0.00057 0.00057 1.15214 D6 -3.02922 0.00000 0.00000 0.00058 0.00058 -3.02864 D7 1.05294 0.00000 0.00000 0.00059 0.00059 1.05353 D8 -3.05050 0.00000 0.00000 0.00053 0.00053 -3.04997 D9 -0.94811 0.00000 0.00000 0.00055 0.00055 -0.94756 D10 3.02065 0.00001 0.00000 0.00035 0.00035 3.02100 D11 -1.13833 0.00000 0.00000 0.00030 0.00030 -1.13802 D12 0.94462 -0.00001 0.00000 0.00021 0.00021 0.94484 D13 -1.05763 0.00000 0.00000 0.00032 0.00032 -1.05731 D14 1.06659 0.00000 0.00000 0.00027 0.00027 1.06686 D15 -3.13365 -0.00001 0.00000 0.00018 0.00018 -3.13347 D16 0.95089 0.00001 0.00000 0.00033 0.00033 0.95122 D17 3.07510 0.00000 0.00000 0.00028 0.00028 3.07538 D18 -1.12513 -0.00001 0.00000 0.00019 0.00019 -1.12494 D19 2.81103 0.00000 0.00000 -0.00009 -0.00009 2.81094 D20 0.73923 0.00000 0.00000 -0.00013 -0.00013 0.73910 D21 -1.30507 -0.00001 0.00000 -0.00012 -0.00012 -1.30519 D22 1.23763 0.00000 0.00000 -0.00010 -0.00010 1.23754 D23 -0.78186 0.00000 0.00000 -0.00009 -0.00009 -0.78195 D24 -2.91482 0.00000 0.00000 -0.00012 -0.00012 -2.91494 D25 -2.94026 0.00000 0.00000 -0.00012 -0.00012 -2.94038 D26 1.32343 0.00000 0.00000 -0.00011 -0.00011 1.32332 D27 -0.80953 0.00000 0.00000 -0.00014 -0.00014 -0.80967 D28 -0.89482 -0.00001 0.00000 -0.00011 -0.00011 -0.89493 D29 -2.91431 0.00000 0.00000 -0.00010 -0.00010 -2.91441 D30 1.23592 -0.00001 0.00000 -0.00013 -0.00013 1.23578 D31 1.54217 0.00001 0.00000 0.00016 0.00016 1.54233 D32 -0.53448 0.00000 0.00000 0.00002 0.00002 -0.53446 D33 -2.60225 0.00000 0.00000 0.00005 0.00005 -2.60220 D34 1.08619 0.00000 0.00000 -0.00003 -0.00003 1.08616 D35 -3.10336 0.00000 0.00000 -0.00004 -0.00004 -3.10340 D36 -1.00728 0.00000 0.00000 -0.00004 -0.00004 -1.00732 D37 -3.07860 0.00000 0.00000 -0.00010 -0.00010 -3.07870 D38 -0.98497 0.00000 0.00000 -0.00011 -0.00011 -0.98508 D39 1.11111 0.00000 0.00000 -0.00011 -0.00011 1.11100 D40 -1.02831 0.00000 0.00000 -0.00008 -0.00008 -1.02840 D41 1.06532 0.00000 0.00000 -0.00009 -0.00009 1.06523 D42 -3.12178 0.00000 0.00000 -0.00010 -0.00010 -3.12188 D43 -1.51799 -0.00001 0.00000 -0.00033 -0.00033 -1.51831 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001638 0.001800 YES RMS Displacement 0.000334 0.001200 YES Predicted change in Energy=-1.365285D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0887 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0886 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0882 -DE/DX = 0.0 ! ! R4 R(1,5) 1.5112 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0903 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5306 -DE/DX = 0.0 ! ! R7 R(5,16) 1.4605 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0921 -DE/DX = 0.0 ! ! R9 R(7,9) 1.5229 -DE/DX = 0.0 ! ! R10 R(7,19) 1.4215 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0919 -DE/DX = 0.0 ! ! R12 R(9,11) 1.0923 -DE/DX = 0.0 ! ! R13 R(9,12) 1.5223 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0906 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0893 -DE/DX = 0.0 ! ! R16 R(12,15) 1.0887 -DE/DX = 0.0 ! ! R17 R(16,17) 1.3015 -DE/DX = 0.0 ! ! R18 R(18,20) 0.9644 -DE/DX = 0.0 ! ! R19 R(19,20) 1.4208 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.3332 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.2075 -DE/DX = 0.0 ! ! A3 A(2,1,5) 110.8508 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.257 -DE/DX = 0.0 ! ! A5 A(3,1,5) 109.7617 -DE/DX = 0.0 ! ! A6 A(4,1,5) 110.3662 -DE/DX = 0.0 ! ! A7 A(1,5,6) 111.7701 -DE/DX = 0.0 ! ! A8 A(1,5,7) 114.9272 -DE/DX = 0.0 ! ! A9 A(1,5,16) 105.7704 -DE/DX = 0.0 ! ! A10 A(6,5,7) 108.9903 -DE/DX = 0.0 ! ! A11 A(6,5,16) 105.7817 -DE/DX = 0.0 ! ! A12 A(7,5,16) 109.1376 -DE/DX = 0.0 ! ! A13 A(5,7,8) 108.2884 -DE/DX = 0.0 ! ! A14 A(5,7,9) 112.0462 -DE/DX = 0.0 ! ! A15 A(5,7,19) 111.4712 -DE/DX = 0.0 ! ! A16 A(8,7,9) 110.168 -DE/DX = 0.0 ! ! A17 A(8,7,19) 108.2282 -DE/DX = 0.0 ! ! A18 A(9,7,19) 106.5773 -DE/DX = 0.0 ! ! A19 A(7,9,10) 108.725 -DE/DX = 0.0 ! ! A20 A(7,9,11) 108.3936 -DE/DX = 0.0 ! ! A21 A(7,9,12) 112.5405 -DE/DX = 0.0 ! ! A22 A(10,9,11) 106.7709 -DE/DX = 0.0 ! ! A23 A(10,9,12) 109.9703 -DE/DX = 0.0 ! ! A24 A(11,9,12) 110.2543 -DE/DX = 0.0 ! ! A25 A(9,12,13) 110.9372 -DE/DX = 0.0 ! ! A26 A(9,12,14) 110.8203 -DE/DX = 0.0 ! ! A27 A(9,12,15) 110.6689 -DE/DX = 0.0 ! ! A28 A(13,12,14) 107.9931 -DE/DX = 0.0 ! ! A29 A(13,12,15) 108.065 -DE/DX = 0.0 ! ! A30 A(14,12,15) 108.2456 -DE/DX = 0.0 ! ! A31 A(5,16,17) 112.2438 -DE/DX = 0.0 ! ! A32 A(7,19,20) 109.7221 -DE/DX = 0.0 ! ! A33 A(18,20,19) 102.7756 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) -178.5457 -DE/DX = 0.0 ! ! D2 D(2,1,5,7) -53.6556 -DE/DX = 0.0 ! ! D3 D(2,1,5,16) 66.8026 -DE/DX = 0.0 ! ! D4 D(3,1,5,6) -58.9099 -DE/DX = 0.0 ! ! D5 D(3,1,5,7) 65.9802 -DE/DX = 0.0 ! ! D6 D(3,1,5,16) -173.5616 -DE/DX = 0.0 ! ! D7 D(4,1,5,6) 60.329 -DE/DX = 0.0 ! ! D8 D(4,1,5,7) -174.781 -DE/DX = 0.0 ! ! D9 D(4,1,5,16) -54.3227 -DE/DX = 0.0 ! ! D10 D(1,5,7,8) 173.0703 -DE/DX = 0.0 ! ! D11 D(1,5,7,9) -65.2213 -DE/DX = 0.0 ! ! D12 D(1,5,7,19) 54.123 -DE/DX = 0.0 ! ! D13 D(6,5,7,8) -60.5976 -DE/DX = 0.0 ! ! D14 D(6,5,7,9) 61.1109 -DE/DX = 0.0 ! ! D15 D(6,5,7,19) -179.5449 -DE/DX = 0.0 ! ! D16 D(16,5,7,8) 54.4818 -DE/DX = 0.0 ! ! D17 D(16,5,7,9) 176.1903 -DE/DX = 0.0 ! ! D18 D(16,5,7,19) -64.4654 -DE/DX = 0.0 ! ! D19 D(1,5,16,17) 161.0603 -DE/DX = 0.0 ! ! D20 D(6,5,16,17) 42.355 -DE/DX = 0.0 ! ! D21 D(7,5,16,17) -74.7751 -DE/DX = 0.0 ! ! D22 D(5,7,9,10) 70.9111 -DE/DX = 0.0 ! ! D23 D(5,7,9,11) -44.7974 -DE/DX = 0.0 ! ! D24 D(5,7,9,12) -167.0069 -DE/DX = 0.0 ! ! D25 D(8,7,9,10) -168.4644 -DE/DX = 0.0 ! ! D26 D(8,7,9,11) 75.8271 -DE/DX = 0.0 ! ! D27 D(8,7,9,12) -46.3824 -DE/DX = 0.0 ! ! D28 D(19,7,9,10) -51.2692 -DE/DX = 0.0 ! ! D29 D(19,7,9,11) -166.9777 -DE/DX = 0.0 ! ! D30 D(19,7,9,12) 70.8128 -DE/DX = 0.0 ! ! D31 D(5,7,19,20) 88.3599 -DE/DX = 0.0 ! ! D32 D(8,7,19,20) -30.6232 -DE/DX = 0.0 ! ! D33 D(9,7,19,20) -149.0977 -DE/DX = 0.0 ! ! D34 D(7,9,12,13) 62.2342 -DE/DX = 0.0 ! ! D35 D(7,9,12,14) -177.8095 -DE/DX = 0.0 ! ! D36 D(7,9,12,15) -57.7126 -DE/DX = 0.0 ! ! D37 D(10,9,12,13) -176.391 -DE/DX = 0.0 ! ! D38 D(10,9,12,14) -56.4347 -DE/DX = 0.0 ! ! D39 D(10,9,12,15) 63.6622 -DE/DX = 0.0 ! ! D40 D(11,9,12,13) -58.918 -DE/DX = 0.0 ! ! D41 D(11,9,12,14) 61.0383 -DE/DX = 0.0 ! ! D42 D(11,9,12,15) -178.8648 -DE/DX = 0.0 ! ! 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BUT ONE THING HAS NOT BEEN SEEN JUST WHAT DOES PSI REALLY MEAN. -- WALTER HUCKEL, TRANS. BY FELIX BLOCH Job cpu time: 2 days 20 hours 38 minutes 12.5 seconds. File lengths (MBytes): RWF= 1054 Int= 0 D2E= 0 Chk= 44 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 14 22:52:52 2017.