Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/7224565/Gau-96634.inp" -scrdir="/scratch/7224565/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 96645. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 10-Aug-2017 ****************************************** %mem=12gb %nprocshared=4 Will use up to 4 processors via shared memory. %chk=24-hp-rs-r008.chk ------------------------------------------- # opt freq int=ultrafine wb97xd/aug-cc-pvtz ------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=1,74=-58,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=1,74=-58,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----- Titel ----- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 1 -0.46899 1.13927 1.85982 6 -1.26853 0.48282 1.50062 1 -1.34593 -0.38242 2.17138 1 -2.20331 1.04957 1.54869 6 -1.0012 0.03802 0.06585 1 -0.88182 0.9107 -0.5866 6 0.19841 -0.90753 -0.09721 1 0.22074 -1.26884 -1.13254 1 0.04821 -1.78551 0.54587 6 1.56453 -0.31029 0.24578 1 1.57009 0.16217 1.23125 6 2.70468 -1.31084 0.10635 1 2.74289 -1.72392 -0.90765 1 2.5592 -2.13882 0.80889 1 3.66586 -0.83564 0.32592 8 -2.09028 -0.74937 -0.45838 8 -3.21659 0.15184 -0.67618 1 -3.89964 -0.29231 -0.14254 8 1.86653 0.77791 -0.70819 8 1.54102 1.9712 -0.2386 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0951 estimate D2E/DX2 ! ! R2 R(2,3) 1.0975 estimate D2E/DX2 ! ! R3 R(2,4) 1.0942 estimate D2E/DX2 ! ! R4 R(2,5) 1.5257 estimate D2E/DX2 ! ! R5 R(5,6) 1.0961 estimate D2E/DX2 ! ! R6 R(5,7) 1.5361 estimate D2E/DX2 ! ! R7 R(5,16) 1.4425 estimate D2E/DX2 ! ! R8 R(7,8) 1.0968 estimate D2E/DX2 ! ! R9 R(7,9) 1.0986 estimate D2E/DX2 ! ! R10 R(7,10) 1.5299 estimate D2E/DX2 ! ! R11 R(10,11) 1.0929 estimate D2E/DX2 ! ! R12 R(10,12) 1.5233 estimate D2E/DX2 ! ! R13 R(10,19) 1.4783 estimate D2E/DX2 ! ! R14 R(12,13) 1.0956 estimate D2E/DX2 ! ! R15 R(12,14) 1.0956 estimate D2E/DX2 ! ! R16 R(12,15) 1.0945 estimate D2E/DX2 ! ! R17 R(16,17) 1.4588 estimate D2E/DX2 ! ! R18 R(17,18) 0.974 estimate D2E/DX2 ! ! R19 R(19,20) 1.323 estimate D2E/DX2 ! ! A1 A(1,2,3) 108.8808 estimate D2E/DX2 ! ! A2 A(1,2,4) 107.3879 estimate D2E/DX2 ! ! A3 A(1,2,5) 110.8115 estimate D2E/DX2 ! ! A4 A(3,2,4) 108.7373 estimate D2E/DX2 ! ! A5 A(3,2,5) 110.931 estimate D2E/DX2 ! ! A6 A(4,2,5) 109.998 estimate D2E/DX2 ! ! A7 A(2,5,6) 110.2865 estimate D2E/DX2 ! ! A8 A(2,5,7) 114.5884 estimate D2E/DX2 ! ! A9 A(2,5,16) 111.629 estimate D2E/DX2 ! ! A10 A(6,5,7) 109.9878 estimate D2E/DX2 ! ! A11 A(6,5,16) 107.4863 estimate D2E/DX2 ! ! A12 A(7,5,16) 102.4171 estimate D2E/DX2 ! ! A13 A(5,7,8) 108.5947 estimate D2E/DX2 ! ! A14 A(5,7,9) 108.8451 estimate D2E/DX2 ! ! A15 A(5,7,10) 115.6731 estimate D2E/DX2 ! ! A16 A(8,7,9) 106.9821 estimate D2E/DX2 ! ! A17 A(8,7,10) 108.7865 estimate D2E/DX2 ! ! A18 A(9,7,10) 107.6279 estimate D2E/DX2 ! ! A19 A(7,10,11) 112.0526 estimate D2E/DX2 ! ! A20 A(7,10,12) 113.0419 estimate D2E/DX2 ! ! A21 A(7,10,19) 108.9718 estimate D2E/DX2 ! ! A22 A(11,10,12) 111.2645 estimate D2E/DX2 ! ! A23 A(11,10,19) 105.2256 estimate D2E/DX2 ! ! A24 A(12,10,19) 105.7555 estimate D2E/DX2 ! ! A25 A(10,12,13) 111.0066 estimate D2E/DX2 ! ! A26 A(10,12,14) 109.7746 estimate D2E/DX2 ! ! A27 A(10,12,15) 110.7175 estimate D2E/DX2 ! ! A28 A(13,12,14) 108.2516 estimate D2E/DX2 ! ! A29 A(13,12,15) 108.587 estimate D2E/DX2 ! ! A30 A(14,12,15) 108.4271 estimate D2E/DX2 ! ! A31 A(5,16,17) 107.4548 estimate D2E/DX2 ! ! A32 A(16,17,18) 100.2499 estimate D2E/DX2 ! ! A33 A(10,19,20) 112.62 estimate D2E/DX2 ! ! D1 D(1,2,5,6) -56.4384 estimate D2E/DX2 ! ! D2 D(1,2,5,7) 68.3057 estimate D2E/DX2 ! ! D3 D(1,2,5,16) -175.8567 estimate D2E/DX2 ! ! D4 D(3,2,5,6) -177.5045 estimate D2E/DX2 ! ! D5 D(3,2,5,7) -52.7604 estimate D2E/DX2 ! ! D6 D(3,2,5,16) 63.0773 estimate D2E/DX2 ! ! D7 D(4,2,5,6) 62.1516 estimate D2E/DX2 ! ! D8 D(4,2,5,7) -173.1043 estimate D2E/DX2 ! ! D9 D(4,2,5,16) -57.2666 estimate D2E/DX2 ! ! D10 D(2,5,7,8) 172.5649 estimate D2E/DX2 ! ! D11 D(2,5,7,9) 56.4329 estimate D2E/DX2 ! ! D12 D(2,5,7,10) -64.8388 estimate D2E/DX2 ! ! D13 D(6,5,7,8) -62.5336 estimate D2E/DX2 ! ! D14 D(6,5,7,9) -178.6656 estimate D2E/DX2 ! ! D15 D(6,5,7,10) 60.0627 estimate D2E/DX2 ! ! D16 D(16,5,7,8) 51.5131 estimate D2E/DX2 ! ! D17 D(16,5,7,9) -64.6189 estimate D2E/DX2 ! ! D18 D(16,5,7,10) 174.1094 estimate D2E/DX2 ! ! D19 D(2,5,16,17) 71.2167 estimate D2E/DX2 ! ! D20 D(6,5,16,17) -49.8451 estimate D2E/DX2 ! ! D21 D(7,5,16,17) -165.715 estimate D2E/DX2 ! ! D22 D(5,7,10,11) 51.4571 estimate D2E/DX2 ! ! D23 D(5,7,10,12) 178.1503 estimate D2E/DX2 ! ! D24 D(5,7,10,19) -64.5758 estimate D2E/DX2 ! ! D25 D(8,7,10,11) 173.9518 estimate D2E/DX2 ! ! D26 D(8,7,10,12) -59.3551 estimate D2E/DX2 ! ! D27 D(8,7,10,19) 57.9189 estimate D2E/DX2 ! ! D28 D(9,7,10,11) -70.4666 estimate D2E/DX2 ! ! D29 D(9,7,10,12) 56.2266 estimate D2E/DX2 ! ! D30 D(9,7,10,19) 173.5005 estimate D2E/DX2 ! ! D31 D(7,10,12,13) 57.3203 estimate D2E/DX2 ! ! D32 D(7,10,12,14) -62.3208 estimate D2E/DX2 ! ! D33 D(7,10,12,15) 178.0025 estimate D2E/DX2 ! ! D34 D(11,10,12,13) -175.5698 estimate D2E/DX2 ! ! D35 D(11,10,12,14) 64.7892 estimate D2E/DX2 ! ! D36 D(11,10,12,15) -54.8876 estimate D2E/DX2 ! ! D37 D(19,10,12,13) -61.8287 estimate D2E/DX2 ! ! D38 D(19,10,12,14) 178.5303 estimate D2E/DX2 ! ! D39 D(19,10,12,15) 58.8535 estimate D2E/DX2 ! ! D40 D(7,10,19,20) 95.7154 estimate D2E/DX2 ! ! D41 D(11,10,19,20) -24.6181 estimate D2E/DX2 ! ! D42 D(12,10,19,20) -142.4792 estimate D2E/DX2 ! ! D43 D(5,16,17,18) -124.0712 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 105 maximum allowed number of steps= 120. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.468991 1.139272 1.859822 2 6 0 -1.268528 0.482823 1.500619 3 1 0 -1.345926 -0.382416 2.171380 4 1 0 -2.203312 1.049566 1.548688 5 6 0 -1.001204 0.038016 0.065849 6 1 0 -0.881824 0.910699 -0.586600 7 6 0 0.198411 -0.907530 -0.097211 8 1 0 0.220744 -1.268835 -1.132541 9 1 0 0.048205 -1.785511 0.545867 10 6 0 1.564530 -0.310288 0.245777 11 1 0 1.570089 0.162168 1.231247 12 6 0 2.704675 -1.310842 0.106349 13 1 0 2.742894 -1.723919 -0.907647 14 1 0 2.559202 -2.138817 0.808887 15 1 0 3.665863 -0.835635 0.325919 16 8 0 -2.090280 -0.749368 -0.458381 17 8 0 -3.216588 0.151837 -0.676182 18 1 0 -3.899640 -0.292312 -0.142536 19 8 0 1.866526 0.777914 -0.708188 20 8 0 1.541016 1.971200 -0.238597 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.095085 0.000000 3 H 1.783709 1.097520 0.000000 4 H 1.764290 1.094225 1.781412 0.000000 5 C 2.171256 1.525739 2.174594 2.160349 0.000000 6 H 2.491517 2.165433 3.081232 2.514969 1.096137 7 C 2.909433 2.576442 2.794141 3.508202 1.536139 8 H 3.902429 3.495679 3.762458 4.294184 2.153405 9 H 3.247819 2.791178 2.560189 3.756679 2.157991 10 C 2.973478 3.198417 3.490545 4.212293 2.595512 11 H 2.346846 2.869343 3.111843 3.889319 2.825794 12 C 4.376058 4.576851 4.640441 5.633845 3.943932 13 H 5.115951 5.173100 5.291360 6.179867 4.250927 14 H 4.584788 4.690736 4.493479 5.778809 4.238773 15 H 4.832198 5.240846 5.359959 6.284613 4.755252 16 O 3.401412 2.455861 2.757600 2.697641 1.442525 17 O 3.867251 2.939890 3.448683 2.604360 2.339122 18 H 4.222348 3.197428 3.447286 2.745615 2.924632 19 O 3.489971 3.846358 4.467452 4.661638 3.061120 20 O 3.022515 3.624041 4.436432 4.250152 3.208235 6 7 8 9 10 6 H 0.000000 7 C 2.170798 0.000000 8 H 2.502814 1.096790 0.000000 9 H 3.068710 1.098618 1.764590 0.000000 10 C 2.858025 1.529908 2.150426 2.136721 0.000000 11 H 3.142729 2.188734 3.075060 2.565020 1.092885 12 C 4.275324 2.546656 2.776063 2.734103 1.523312 13 H 4.492534 2.792435 2.572726 3.062327 2.171930 14 H 4.804955 2.812546 3.161392 2.549335 2.156382 15 H 4.956191 3.493913 3.766114 3.746744 2.167490 16 O 2.057335 2.322405 2.462757 2.579772 3.747835 17 O 2.456628 3.622110 3.747242 3.988182 4.891079 18 H 3.278970 4.144221 4.348709 4.276567 5.477980 19 O 2.754241 2.448800 2.660424 3.383799 1.478321 20 O 2.667569 3.179570 3.611105 4.117857 2.332458 11 12 13 14 15 11 H 0.000000 12 C 2.173117 0.000000 13 H 3.083450 1.095573 0.000000 14 H 2.539934 1.095566 1.775492 0.000000 15 H 2.491485 1.094493 1.778372 1.776581 0.000000 16 O 4.133285 4.860634 4.950875 5.015398 5.809970 17 O 5.152734 6.149239 6.251997 6.388449 7.024773 18 H 5.657894 6.687027 6.837993 6.784646 7.599440 19 O 2.056314 2.393505 2.658378 3.359857 2.628789 20 O 2.331069 3.499270 3.942847 4.361899 3.565386 16 17 18 19 20 16 O 0.000000 17 O 1.458827 0.000000 18 H 1.892734 0.973964 0.000000 19 O 4.248683 5.121625 5.891860 0.000000 20 O 4.542698 5.112373 5.893509 1.323028 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.468991 1.139272 1.859822 2 6 0 -1.268528 0.482823 1.500619 3 1 0 -1.345926 -0.382416 2.171380 4 1 0 -2.203312 1.049566 1.548688 5 6 0 -1.001204 0.038016 0.065849 6 1 0 -0.881824 0.910699 -0.586600 7 6 0 0.198411 -0.907530 -0.097211 8 1 0 0.220744 -1.268835 -1.132541 9 1 0 0.048205 -1.785511 0.545867 10 6 0 1.564530 -0.310288 0.245777 11 1 0 1.570089 0.162168 1.231247 12 6 0 2.704675 -1.310842 0.106349 13 1 0 2.742894 -1.723919 -0.907647 14 1 0 2.559202 -2.138817 0.808887 15 1 0 3.665863 -0.835635 0.325919 16 8 0 -2.090280 -0.749368 -0.458381 17 8 0 -3.216588 0.151837 -0.676182 18 1 0 -3.899640 -0.292311 -0.142536 19 8 0 1.866526 0.777914 -0.708188 20 8 0 1.541016 1.971200 -0.238597 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5961473 0.8493990 0.7616013 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 489.4089045895 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 = 489.3969395079 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.27D-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) = -497.862562742 A.U. after 19 cycles NFock= 19 Conv=0.65D-08 -V/T= 2.0064 = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7549, after 0.7500 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.37343 -19.32663 -19.31478 -19.31255 -10.36869 Alpha occ. eigenvalues -- -10.35053 -10.30752 -10.30092 -10.28259 -1.29353 Alpha occ. eigenvalues -- -1.22039 -1.02370 -0.99430 -0.88889 -0.84950 Alpha occ. eigenvalues -- -0.80370 -0.72228 -0.68398 -0.63421 -0.62159 Alpha occ. eigenvalues -- -0.59540 -0.57635 -0.56011 -0.54780 -0.54264 Alpha occ. eigenvalues -- -0.51449 -0.50057 -0.48982 -0.48081 -0.46753 Alpha occ. eigenvalues -- -0.45808 -0.44376 -0.42679 -0.40492 -0.37201 Alpha occ. eigenvalues -- -0.36858 -0.35191 Alpha virt. eigenvalues -- 0.02692 0.03200 0.03847 0.04289 0.05177 Alpha virt. eigenvalues -- 0.05624 0.05800 0.06685 0.06824 0.07756 Alpha virt. eigenvalues -- 0.08030 0.09052 0.10450 0.10812 0.11133 Alpha virt. eigenvalues -- 0.11521 0.11721 0.12308 0.12840 0.13278 Alpha virt. eigenvalues -- 0.13483 0.14063 0.14550 0.14615 0.14918 Alpha virt. eigenvalues -- 0.15321 0.15515 0.16041 0.16454 0.17164 Alpha virt. eigenvalues -- 0.18479 0.18803 0.19526 0.19759 0.20271 Alpha virt. eigenvalues -- 0.20925 0.21283 0.22194 0.22633 0.22898 Alpha virt. eigenvalues -- 0.23612 0.24037 0.24099 0.25069 0.25586 Alpha virt. eigenvalues -- 0.25825 0.26576 0.26901 0.27456 0.28061 Alpha virt. eigenvalues -- 0.28379 0.29131 0.29434 0.29799 0.30035 Alpha virt. eigenvalues -- 0.30722 0.31292 0.31414 0.32311 0.32905 Alpha virt. eigenvalues -- 0.33069 0.33595 0.34412 0.35062 0.35388 Alpha virt. eigenvalues -- 0.35570 0.36107 0.36594 0.37193 0.37679 Alpha virt. eigenvalues -- 0.37926 0.38622 0.38716 0.39471 0.40137 Alpha virt. eigenvalues -- 0.40550 0.41120 0.41422 0.41756 0.41933 Alpha virt. eigenvalues -- 0.42873 0.43383 0.43532 0.44177 0.44287 Alpha virt. eigenvalues -- 0.44843 0.45050 0.45615 0.45926 0.46693 Alpha virt. eigenvalues -- 0.46858 0.47734 0.48212 0.48997 0.49323 Alpha virt. eigenvalues -- 0.49682 0.50336 0.51295 0.51626 0.52504 Alpha virt. eigenvalues -- 0.53253 0.54089 0.54565 0.55021 0.55697 Alpha virt. eigenvalues -- 0.55787 0.56803 0.57061 0.57787 0.58577 Alpha virt. eigenvalues -- 0.59144 0.59926 0.60475 0.61070 0.61221 Alpha virt. eigenvalues -- 0.62148 0.62886 0.63345 0.64601 0.65442 Alpha virt. eigenvalues -- 0.65536 0.66583 0.66903 0.68214 0.68690 Alpha virt. eigenvalues -- 0.70120 0.71250 0.71638 0.72599 0.73029 Alpha virt. eigenvalues -- 0.73482 0.74310 0.74749 0.75530 0.75992 Alpha virt. eigenvalues -- 0.76532 0.78057 0.78324 0.78968 0.79178 Alpha virt. eigenvalues -- 0.80088 0.80882 0.81358 0.82149 0.82584 Alpha virt. eigenvalues -- 0.82733 0.83784 0.84381 0.84546 0.85214 Alpha virt. eigenvalues -- 0.85831 0.86673 0.87679 0.87787 0.88266 Alpha virt. eigenvalues -- 0.89768 0.90109 0.90682 0.90958 0.91541 Alpha virt. eigenvalues -- 0.92061 0.92350 0.93521 0.94123 0.94719 Alpha virt. eigenvalues -- 0.95557 0.95726 0.96273 0.96919 0.97906 Alpha virt. eigenvalues -- 0.98592 0.99349 0.99949 1.00037 1.00771 Alpha virt. eigenvalues -- 1.01750 1.01989 1.02234 1.03630 1.03866 Alpha virt. eigenvalues -- 1.04289 1.05307 1.05712 1.06800 1.07120 Alpha virt. eigenvalues -- 1.07373 1.07782 1.08744 1.09282 1.10710 Alpha virt. eigenvalues -- 1.11238 1.11667 1.12171 1.12681 1.13591 Alpha virt. eigenvalues -- 1.14561 1.15634 1.15953 1.16810 1.17408 Alpha virt. eigenvalues -- 1.18088 1.18687 1.18852 1.19170 1.21136 Alpha virt. eigenvalues -- 1.21604 1.21859 1.22486 1.24127 1.25064 Alpha virt. eigenvalues -- 1.26005 1.26690 1.27397 1.27733 1.28621 Alpha virt. eigenvalues -- 1.29828 1.31250 1.31287 1.32319 1.33153 Alpha virt. eigenvalues -- 1.34003 1.34971 1.35860 1.37064 1.37542 Alpha virt. eigenvalues -- 1.38813 1.39345 1.40093 1.41542 1.42465 Alpha virt. eigenvalues -- 1.43368 1.43704 1.44090 1.45214 1.45838 Alpha virt. eigenvalues -- 1.47196 1.47415 1.48702 1.49865 1.50236 Alpha virt. eigenvalues -- 1.50663 1.51068 1.51853 1.52251 1.53527 Alpha virt. eigenvalues -- 1.54564 1.54657 1.55623 1.55810 1.57389 Alpha virt. eigenvalues -- 1.57466 1.58084 1.58499 1.59399 1.60032 Alpha virt. eigenvalues -- 1.60398 1.61214 1.62628 1.63565 1.63921 Alpha virt. eigenvalues -- 1.64243 1.65597 1.66065 1.66898 1.67381 Alpha virt. eigenvalues -- 1.68895 1.69668 1.70400 1.70877 1.72071 Alpha virt. eigenvalues -- 1.72583 1.73444 1.74007 1.75110 1.75915 Alpha virt. eigenvalues -- 1.76632 1.77119 1.78435 1.79661 1.80233 Alpha virt. eigenvalues -- 1.80589 1.82441 1.82844 1.83681 1.84646 Alpha virt. eigenvalues -- 1.85334 1.85486 1.86056 1.86904 1.88847 Alpha virt. eigenvalues -- 1.89317 1.90044 1.91383 1.91997 1.93051 Alpha virt. eigenvalues -- 1.95191 1.95781 1.96799 1.97626 1.99195 Alpha virt. eigenvalues -- 1.99892 2.01303 2.01688 2.02912 2.03473 Alpha virt. eigenvalues -- 2.05803 2.06821 2.08344 2.09283 2.09584 Alpha virt. eigenvalues -- 2.10366 2.11613 2.12967 2.13100 2.14456 Alpha virt. eigenvalues -- 2.14818 2.15855 2.16755 2.17028 2.18784 Alpha virt. eigenvalues -- 2.19328 2.20279 2.20936 2.23113 2.24200 Alpha virt. eigenvalues -- 2.24418 2.26625 2.27004 2.27355 2.28877 Alpha virt. eigenvalues -- 2.31229 2.31950 2.34486 2.35189 2.35775 Alpha virt. eigenvalues -- 2.36230 2.37460 2.38373 2.39364 2.39795 Alpha virt. eigenvalues -- 2.41324 2.43926 2.44411 2.44737 2.46669 Alpha virt. eigenvalues -- 2.46833 2.49403 2.50046 2.51212 2.54979 Alpha virt. eigenvalues -- 2.56242 2.57476 2.57731 2.58680 2.60933 Alpha virt. eigenvalues -- 2.63340 2.65954 2.66969 2.67147 2.68823 Alpha virt. eigenvalues -- 2.71599 2.74030 2.74155 2.77821 2.78732 Alpha virt. eigenvalues -- 2.79355 2.83256 2.84041 2.85706 2.86659 Alpha virt. eigenvalues -- 2.90146 2.92596 2.93959 2.96882 2.98205 Alpha virt. eigenvalues -- 2.98969 3.00332 3.02521 3.04648 3.07623 Alpha virt. eigenvalues -- 3.10145 3.11614 3.12627 3.18082 3.18655 Alpha virt. eigenvalues -- 3.20845 3.21865 3.25039 3.25838 3.28037 Alpha virt. eigenvalues -- 3.28629 3.29439 3.30854 3.31562 3.32770 Alpha virt. eigenvalues -- 3.34685 3.35658 3.37777 3.38939 3.41563 Alpha virt. eigenvalues -- 3.42604 3.43922 3.45374 3.46611 3.47038 Alpha virt. eigenvalues -- 3.49407 3.49844 3.50449 3.52391 3.53186 Alpha virt. eigenvalues -- 3.54578 3.56115 3.57531 3.58738 3.59395 Alpha virt. eigenvalues -- 3.60437 3.61612 3.62711 3.65311 3.66560 Alpha virt. eigenvalues -- 3.68333 3.69614 3.70687 3.71165 3.71384 Alpha virt. eigenvalues -- 3.73752 3.74591 3.75164 3.75965 3.78534 Alpha virt. eigenvalues -- 3.79830 3.81357 3.81846 3.84079 3.84955 Alpha virt. eigenvalues -- 3.86083 3.89953 3.90631 3.92175 3.92391 Alpha virt. eigenvalues -- 3.93961 3.94696 3.95857 3.96706 3.99930 Alpha virt. eigenvalues -- 4.00245 4.01169 4.02565 4.03757 4.04131 Alpha virt. eigenvalues -- 4.05516 4.06653 4.07379 4.08766 4.09764 Alpha virt. eigenvalues -- 4.10333 4.12189 4.12486 4.13944 4.15229 Alpha virt. eigenvalues -- 4.17428 4.19817 4.21144 4.22202 4.22657 Alpha virt. eigenvalues -- 4.25890 4.27779 4.29760 4.32227 4.32892 Alpha virt. eigenvalues -- 4.33727 4.35438 4.36482 4.38791 4.41039 Alpha virt. eigenvalues -- 4.41826 4.43650 4.43926 4.45386 4.47602 Alpha virt. eigenvalues -- 4.49505 4.51003 4.51953 4.53102 4.54903 Alpha virt. eigenvalues -- 4.57510 4.57710 4.59668 4.59910 4.61960 Alpha virt. eigenvalues -- 4.63605 4.65144 4.67047 4.67830 4.67889 Alpha virt. eigenvalues -- 4.69873 4.70770 4.72082 4.73972 4.76162 Alpha virt. eigenvalues -- 4.77227 4.81294 4.82885 4.85950 4.87351 Alpha virt. eigenvalues -- 4.88361 4.90088 4.92390 4.93060 4.95038 Alpha virt. eigenvalues -- 4.97559 4.99544 5.00284 5.01619 5.03398 Alpha virt. eigenvalues -- 5.04005 5.05680 5.07915 5.09027 5.09749 Alpha virt. eigenvalues -- 5.11398 5.12812 5.16433 5.17661 5.18777 Alpha virt. eigenvalues -- 5.19400 5.20782 5.22018 5.23692 5.25534 Alpha virt. eigenvalues -- 5.26949 5.27276 5.29003 5.29797 5.32755 Alpha virt. eigenvalues -- 5.34547 5.35353 5.39360 5.40699 5.43190 Alpha virt. eigenvalues -- 5.47335 5.50594 5.51756 5.54275 5.55067 Alpha virt. eigenvalues -- 5.55913 5.59880 5.60554 5.65538 5.66170 Alpha virt. eigenvalues -- 5.74447 5.76820 5.78648 5.82153 5.84611 Alpha virt. eigenvalues -- 5.85869 5.89345 5.90730 5.92378 5.94306 Alpha virt. eigenvalues -- 5.96984 5.97995 6.01599 6.05669 6.08263 Alpha virt. eigenvalues -- 6.14537 6.20000 6.24093 6.25638 6.28193 Alpha virt. eigenvalues -- 6.29222 6.30853 6.33177 6.40218 6.41264 Alpha virt. eigenvalues -- 6.44529 6.46663 6.49455 6.49603 6.54757 Alpha virt. eigenvalues -- 6.56944 6.57950 6.61584 6.62400 6.63451 Alpha virt. eigenvalues -- 6.64179 6.65590 6.67903 6.71354 6.74249 Alpha virt. eigenvalues -- 6.80973 6.81652 6.82311 6.83856 6.88460 Alpha virt. eigenvalues -- 6.89531 6.92149 6.93880 6.96386 6.96633 Alpha virt. eigenvalues -- 7.03018 7.06685 7.08226 7.11393 7.14938 Alpha virt. eigenvalues -- 7.17878 7.18730 7.20938 7.23747 7.31201 Alpha virt. eigenvalues -- 7.35684 7.46521 7.49346 7.52251 7.69218 Alpha virt. eigenvalues -- 7.79742 7.86807 7.88252 8.11710 8.28400 Alpha virt. eigenvalues -- 8.31467 13.47009 14.55595 15.01183 15.33281 Alpha virt. eigenvalues -- 17.17365 17.25226 17.36628 17.93217 18.88096 Beta occ. eigenvalues -- -19.36447 -19.31475 -19.31255 -19.30972 -10.36899 Beta occ. eigenvalues -- -10.35053 -10.30726 -10.30084 -10.28259 -1.26472 Beta occ. eigenvalues -- -1.22035 -1.02328 -0.96868 -0.87741 -0.84278 Beta occ. eigenvalues -- -0.80311 -0.71843 -0.68197 -0.63013 -0.60931 Beta occ. eigenvalues -- -0.57665 -0.56627 -0.55142 -0.54346 -0.52645 Beta occ. eigenvalues -- -0.50447 -0.49617 -0.48328 -0.46997 -0.46423 Beta occ. eigenvalues -- -0.45229 -0.43540 -0.42394 -0.40430 -0.35352 Beta occ. eigenvalues -- -0.35105 Beta virt. eigenvalues -- -0.03619 0.02702 0.03201 0.03874 0.04301 Beta virt. eigenvalues -- 0.05179 0.05673 0.05810 0.06690 0.06836 Beta virt. eigenvalues -- 0.07763 0.08048 0.09064 0.10497 0.10874 Beta virt. eigenvalues -- 0.11188 0.11563 0.11810 0.12325 0.12850 Beta virt. eigenvalues -- 0.13418 0.13476 0.14180 0.14635 0.14768 Beta virt. eigenvalues -- 0.14983 0.15457 0.15578 0.16047 0.16462 Beta virt. eigenvalues -- 0.17274 0.18681 0.18849 0.19650 0.19815 Beta virt. eigenvalues -- 0.20542 0.21005 0.21463 0.22285 0.22706 Beta virt. eigenvalues -- 0.22955 0.23740 0.24177 0.24356 0.25152 Beta virt. eigenvalues -- 0.25647 0.25816 0.26624 0.27098 0.27633 Beta virt. eigenvalues -- 0.28105 0.28397 0.29147 0.29484 0.29959 Beta virt. eigenvalues -- 0.30079 0.30802 0.31343 0.31478 0.32337 Beta virt. eigenvalues -- 0.33018 0.33104 0.33627 0.34413 0.35126 Beta virt. eigenvalues -- 0.35391 0.35589 0.36212 0.36607 0.37202 Beta virt. eigenvalues -- 0.37692 0.37993 0.38643 0.38826 0.39479 Beta virt. eigenvalues -- 0.40168 0.40550 0.41206 0.41478 0.41772 Beta virt. eigenvalues -- 0.41990 0.42890 0.43406 0.43580 0.44200 Beta virt. eigenvalues -- 0.44316 0.44850 0.45054 0.45682 0.45965 Beta virt. eigenvalues -- 0.46701 0.46896 0.47760 0.48222 0.49053 Beta virt. eigenvalues -- 0.49360 0.49706 0.50353 0.51324 0.51662 Beta virt. eigenvalues -- 0.52529 0.53244 0.54126 0.54586 0.55048 Beta virt. eigenvalues -- 0.55719 0.55837 0.56872 0.57135 0.57797 Beta virt. eigenvalues -- 0.58663 0.59218 0.59957 0.60509 0.61106 Beta virt. eigenvalues -- 0.61271 0.62190 0.62965 0.63403 0.64706 Beta virt. eigenvalues -- 0.65507 0.65620 0.66606 0.66932 0.68258 Beta virt. eigenvalues -- 0.68725 0.70170 0.71310 0.71674 0.72646 Beta virt. eigenvalues -- 0.73092 0.73526 0.74325 0.74819 0.75606 Beta virt. eigenvalues -- 0.76042 0.76659 0.78155 0.78354 0.79096 Beta virt. eigenvalues -- 0.79358 0.80131 0.80959 0.81504 0.82292 Beta virt. eigenvalues -- 0.82638 0.82804 0.83835 0.84480 0.84596 Beta virt. eigenvalues -- 0.85264 0.85953 0.86725 0.87735 0.88005 Beta virt. eigenvalues -- 0.88347 0.89845 0.90124 0.90776 0.91071 Beta virt. eigenvalues -- 0.91601 0.92135 0.92408 0.93756 0.94187 Beta virt. eigenvalues -- 0.94739 0.95708 0.95771 0.96302 0.96985 Beta virt. eigenvalues -- 0.97973 0.98667 0.99423 1.00050 1.00090 Beta virt. eigenvalues -- 1.00810 1.01784 1.02055 1.02316 1.03743 Beta virt. eigenvalues -- 1.03968 1.04385 1.05326 1.05906 1.06933 Beta virt. eigenvalues -- 1.07138 1.07435 1.07921 1.08889 1.09325 Beta virt. eigenvalues -- 1.10770 1.11287 1.11692 1.12197 1.12792 Beta virt. eigenvalues -- 1.13658 1.14623 1.15747 1.15965 1.16855 Beta virt. eigenvalues -- 1.17458 1.18113 1.18782 1.19005 1.19193 Beta virt. eigenvalues -- 1.21181 1.21677 1.21971 1.22577 1.24215 Beta virt. eigenvalues -- 1.25089 1.26073 1.26742 1.27450 1.27786 Beta virt. eigenvalues -- 1.28655 1.29848 1.31311 1.31415 1.32380 Beta virt. eigenvalues -- 1.33290 1.34096 1.35038 1.35875 1.37075 Beta virt. eigenvalues -- 1.37580 1.38919 1.39391 1.40145 1.41584 Beta virt. eigenvalues -- 1.42480 1.43415 1.43807 1.44160 1.45448 Beta virt. eigenvalues -- 1.46080 1.47272 1.47519 1.48791 1.49893 Beta virt. eigenvalues -- 1.50313 1.50670 1.51129 1.51925 1.52322 Beta virt. eigenvalues -- 1.53569 1.54597 1.54787 1.55676 1.55856 Beta virt. eigenvalues -- 1.57406 1.57525 1.58138 1.58554 1.59465 Beta virt. eigenvalues -- 1.60047 1.60458 1.61255 1.62701 1.63592 Beta virt. eigenvalues -- 1.63991 1.64310 1.65665 1.66112 1.66968 Beta virt. eigenvalues -- 1.67430 1.68978 1.69806 1.70551 1.70907 Beta virt. eigenvalues -- 1.72147 1.72683 1.73500 1.74082 1.75189 Beta virt. eigenvalues -- 1.76055 1.76670 1.77176 1.78523 1.79786 Beta virt. eigenvalues -- 1.80261 1.80692 1.82503 1.82937 1.83770 Beta virt. eigenvalues -- 1.84715 1.85387 1.85531 1.86209 1.87010 Beta virt. eigenvalues -- 1.88932 1.89393 1.90155 1.91514 1.92125 Beta virt. eigenvalues -- 1.93149 1.95263 1.95826 1.96940 1.97860 Beta virt. eigenvalues -- 1.99328 2.00030 2.01370 2.01923 2.03237 Beta virt. eigenvalues -- 2.03653 2.05899 2.06985 2.08454 2.09622 Beta virt. eigenvalues -- 2.09676 2.10667 2.11844 2.13177 2.13324 Beta virt. eigenvalues -- 2.14839 2.15143 2.16674 2.17042 2.17359 Beta virt. eigenvalues -- 2.19023 2.20114 2.20475 2.21098 2.23618 Beta virt. eigenvalues -- 2.24288 2.24764 2.26757 2.27140 2.27787 Beta virt. eigenvalues -- 2.29613 2.31483 2.32211 2.34679 2.35450 Beta virt. eigenvalues -- 2.35911 2.36576 2.37732 2.38501 2.39619 Beta virt. eigenvalues -- 2.40039 2.41758 2.44253 2.44634 2.45093 Beta virt. eigenvalues -- 2.46865 2.47009 2.49577 2.50666 2.51346 Beta virt. eigenvalues -- 2.55088 2.56528 2.57626 2.58137 2.59199 Beta virt. eigenvalues -- 2.61327 2.63485 2.66121 2.67097 2.67205 Beta virt. eigenvalues -- 2.69065 2.71712 2.74179 2.74469 2.78172 Beta virt. eigenvalues -- 2.78943 2.79702 2.83541 2.84370 2.85932 Beta virt. eigenvalues -- 2.86967 2.90369 2.92788 2.94183 2.97088 Beta virt. eigenvalues -- 2.98458 2.99184 3.00480 3.02786 3.05208 Beta virt. eigenvalues -- 3.07825 3.10197 3.11660 3.12766 3.18571 Beta virt. eigenvalues -- 3.18724 3.21243 3.22067 3.25129 3.25954 Beta virt. eigenvalues -- 3.28238 3.29067 3.29601 3.31348 3.31921 Beta virt. eigenvalues -- 3.33215 3.34769 3.35728 3.37831 3.39227 Beta virt. eigenvalues -- 3.41666 3.42677 3.44020 3.45418 3.46685 Beta virt. eigenvalues -- 3.47132 3.49465 3.49960 3.50508 3.52477 Beta virt. eigenvalues -- 3.53238 3.54635 3.56161 3.57586 3.58761 Beta virt. eigenvalues -- 3.59478 3.60490 3.61682 3.62823 3.65353 Beta virt. eigenvalues -- 3.66626 3.68443 3.69678 3.70733 3.71210 Beta virt. eigenvalues -- 3.71423 3.73802 3.74652 3.75223 3.76009 Beta virt. eigenvalues -- 3.78562 3.79877 3.81419 3.81875 3.84110 Beta virt. eigenvalues -- 3.85005 3.86134 3.90080 3.90664 3.92212 Beta virt. eigenvalues -- 3.92461 3.93990 3.94729 3.95930 3.96738 Beta virt. eigenvalues -- 4.00008 4.00366 4.01242 4.02663 4.03790 Beta virt. eigenvalues -- 4.04298 4.05591 4.06749 4.07427 4.08860 Beta virt. eigenvalues -- 4.09832 4.10418 4.12205 4.12578 4.14031 Beta virt. eigenvalues -- 4.15317 4.17522 4.20146 4.21219 4.22345 Beta virt. eigenvalues -- 4.22782 4.26103 4.27920 4.30048 4.32391 Beta virt. eigenvalues -- 4.32979 4.33929 4.35499 4.36576 4.39104 Beta virt. eigenvalues -- 4.41583 4.41975 4.43713 4.44724 4.45442 Beta virt. eigenvalues -- 4.49000 4.49623 4.51238 4.52134 4.53284 Beta virt. eigenvalues -- 4.55067 4.57738 4.58193 4.59945 4.60296 Beta virt. eigenvalues -- 4.62230 4.63781 4.65281 4.67125 4.67913 Beta virt. eigenvalues -- 4.68068 4.70226 4.70957 4.72204 4.74597 Beta virt. eigenvalues -- 4.76311 4.77287 4.81510 4.82996 4.86052 Beta virt. eigenvalues -- 4.87527 4.88569 4.90233 4.92728 4.93145 Beta virt. eigenvalues -- 4.95107 4.97707 4.99643 5.00352 5.01658 Beta virt. eigenvalues -- 5.03520 5.04099 5.05802 5.07966 5.09090 Beta virt. eigenvalues -- 5.09843 5.11441 5.12918 5.16521 5.17729 Beta virt. eigenvalues -- 5.18803 5.19442 5.20834 5.22060 5.23773 Beta virt. eigenvalues -- 5.25606 5.27020 5.27312 5.29175 5.29882 Beta virt. eigenvalues -- 5.32791 5.34595 5.35384 5.39422 5.40779 Beta virt. eigenvalues -- 5.43242 5.47426 5.50637 5.51787 5.54348 Beta virt. eigenvalues -- 5.55109 5.55946 5.59927 5.60590 5.65570 Beta virt. eigenvalues -- 5.66547 5.74691 5.77138 5.78784 5.82263 Beta virt. eigenvalues -- 5.85123 5.86094 5.89490 5.90989 5.92800 Beta virt. eigenvalues -- 5.95890 5.97089 5.98372 6.02037 6.06286 Beta virt. eigenvalues -- 6.08440 6.14597 6.22646 6.24970 6.28371 Beta virt. eigenvalues -- 6.28736 6.30224 6.32574 6.34902 6.40580 Beta virt. eigenvalues -- 6.41508 6.45363 6.47977 6.49796 6.50469 Beta virt. eigenvalues -- 6.56155 6.57573 6.58980 6.62165 6.63796 Beta virt. eigenvalues -- 6.64238 6.64786 6.65952 6.68852 6.73092 Beta virt. eigenvalues -- 6.74529 6.81548 6.83701 6.86681 6.86874 Beta virt. eigenvalues -- 6.88933 6.91106 6.92325 6.94999 6.96453 Beta virt. eigenvalues -- 6.99298 7.05525 7.07075 7.08408 7.15084 Beta virt. eigenvalues -- 7.17100 7.18120 7.19922 7.21368 7.26266 Beta virt. eigenvalues -- 7.31445 7.37131 7.48973 7.49797 7.52433 Beta virt. eigenvalues -- 7.69240 7.80656 7.88140 7.88275 8.11715 Beta virt. eigenvalues -- 8.29392 8.31480 13.49831 14.55600 15.02592 Beta virt. eigenvalues -- 15.33287 17.17379 17.25231 17.36641 17.93228 Beta virt. eigenvalues -- 18.88118 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.388384 0.302224 -0.030164 -0.031686 0.088115 0.010927 2 C 0.302224 6.073002 0.393680 0.486754 -0.084641 -0.114522 3 H -0.030164 0.393680 0.397760 0.019347 -0.024102 -0.013154 4 H -0.031686 0.486754 0.019347 0.393143 -0.094734 -0.029302 5 C 0.088115 -0.084641 -0.024102 -0.094734 5.707108 0.311476 6 H 0.010927 -0.114522 -0.013154 -0.029302 0.311476 0.583506 7 C -0.009854 0.093270 0.002293 0.006423 -0.108371 -0.022208 8 H 0.000666 0.027776 0.004756 0.002930 -0.106995 -0.030808 9 H 0.011761 -0.092046 -0.038565 -0.010945 -0.068973 0.052888 10 C -0.016834 -0.037276 -0.011044 0.002922 -0.041162 0.032021 11 H -0.003035 0.004022 0.004099 0.001776 0.027625 -0.009604 12 C -0.001313 -0.010434 0.003405 -0.001304 0.003678 0.004769 13 H -0.000509 -0.000943 -0.000053 -0.000102 0.009868 0.001132 14 H 0.000838 0.002780 0.001064 -0.000085 0.001019 -0.001835 15 H -0.000496 -0.000434 0.000040 0.000073 -0.003665 0.000218 16 O -0.014238 0.064549 0.028918 0.017151 -0.112013 -0.025894 17 O 0.001136 -0.003664 -0.006012 -0.010152 -0.062142 -0.014564 18 H -0.001845 0.023213 0.002238 0.011653 -0.017191 -0.001437 19 O -0.002418 0.008633 -0.000213 -0.000030 -0.017342 -0.002544 20 O 0.006262 -0.002322 0.000189 0.000496 -0.012941 -0.007255 7 8 9 10 11 12 1 H -0.009854 0.000666 0.011761 -0.016834 -0.003035 -0.001313 2 C 0.093270 0.027776 -0.092046 -0.037276 0.004022 -0.010434 3 H 0.002293 0.004756 -0.038565 -0.011044 0.004099 0.003405 4 H 0.006423 0.002930 -0.010945 0.002922 0.001776 -0.001304 5 C -0.108371 -0.106995 -0.068973 -0.041162 0.027625 0.003678 6 H -0.022208 -0.030808 0.052888 0.032021 -0.009604 0.004769 7 C 5.875100 0.553520 0.126651 -0.118859 0.005962 0.043934 8 H 0.553520 0.615597 -0.148633 -0.113879 0.029128 -0.064595 9 H 0.126651 -0.148633 0.828312 0.086611 -0.054053 0.021271 10 C -0.118859 -0.113879 0.086611 5.884673 0.291277 -0.393847 11 H 0.005962 0.029128 -0.054053 0.291277 0.642393 -0.169291 12 C 0.043934 -0.064595 0.021271 -0.393847 -0.169291 6.421248 13 H -0.032465 -0.036236 0.006360 -0.044972 -0.014982 0.427473 14 H 0.010712 0.006826 -0.025111 -0.004115 0.016603 0.370385 15 H -0.001036 -0.004906 0.004483 -0.050046 -0.036890 0.469695 16 O -0.027593 0.008960 -0.014937 -0.001422 -0.004281 -0.002969 17 O -0.033103 -0.008274 0.002023 0.001072 0.000083 -0.000477 18 H 0.004796 -0.000116 -0.000946 0.000340 0.000320 -0.000096 19 O 0.117042 0.016226 -0.004015 -0.103127 -0.101583 0.050873 20 O 0.001287 0.002456 0.001368 -0.030738 -0.034293 0.013001 13 14 15 16 17 18 1 H -0.000509 0.000838 -0.000496 -0.014238 0.001136 -0.001845 2 C -0.000943 0.002780 -0.000434 0.064549 -0.003664 0.023213 3 H -0.000053 0.001064 0.000040 0.028918 -0.006012 0.002238 4 H -0.000102 -0.000085 0.000073 0.017151 -0.010152 0.011653 5 C 0.009868 0.001019 -0.003665 -0.112013 -0.062142 -0.017191 6 H 0.001132 -0.001835 0.000218 -0.025894 -0.014564 -0.001437 7 C -0.032465 0.010712 -0.001036 -0.027593 -0.033103 0.004796 8 H -0.036236 0.006826 -0.004906 0.008960 -0.008274 -0.000116 9 H 0.006360 -0.025111 0.004483 -0.014937 0.002023 -0.000946 10 C -0.044972 -0.004115 -0.050046 -0.001422 0.001072 0.000340 11 H -0.014982 0.016603 -0.036890 -0.004281 0.000083 0.000320 12 C 0.427473 0.370385 0.469695 -0.002969 -0.000477 -0.000096 13 H 0.420132 -0.005942 -0.007468 -0.000169 -0.000132 0.000040 14 H -0.005942 0.358564 -0.007308 0.000131 -0.000016 -0.000028 15 H -0.007468 -0.007308 0.384668 0.000229 0.000012 -0.000011 16 O -0.000169 0.000131 0.000229 8.687618 -0.109941 0.025110 17 O -0.000132 -0.000016 0.000012 -0.109941 8.390008 0.176701 18 H 0.000040 -0.000028 -0.000011 0.025110 0.176701 0.590514 19 O 0.020899 -0.006451 0.019178 0.000895 0.000497 0.000076 20 O -0.001064 -0.001698 -0.001245 0.002612 0.000558 0.000024 19 20 1 H -0.002418 0.006262 2 C 0.008633 -0.002322 3 H -0.000213 0.000189 4 H -0.000030 0.000496 5 C -0.017342 -0.012941 6 H -0.002544 -0.007255 7 C 0.117042 0.001287 8 H 0.016226 0.002456 9 H -0.004015 0.001368 10 C -0.103127 -0.030738 11 H -0.101583 -0.034293 12 C 0.050873 0.013001 13 H 0.020899 -0.001064 14 H -0.006451 -0.001698 15 H 0.019178 -0.001245 16 O 0.000895 0.002612 17 O 0.000497 0.000558 18 H 0.000076 0.000024 19 O 8.533011 -0.255402 20 O -0.255402 8.676051 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.000805 0.000998 -0.000216 0.000292 -0.000590 -0.000399 2 C 0.000998 -0.001180 -0.000520 -0.001318 -0.000400 0.000062 3 H -0.000216 -0.000520 -0.000049 -0.000096 0.000212 0.000313 4 H 0.000292 -0.001318 -0.000096 -0.000121 0.000041 0.000460 5 C -0.000590 -0.000400 0.000212 0.000041 0.013242 -0.000018 6 H -0.000399 0.000062 0.000313 0.000460 -0.000018 -0.000840 7 C -0.000031 -0.002427 -0.000823 -0.000546 -0.008032 -0.004559 8 H -0.000211 -0.002687 -0.000095 -0.000452 0.005348 0.002912 9 H 0.000253 0.002497 0.000463 0.000744 -0.001975 -0.001235 10 C -0.000121 0.000048 0.000511 0.000387 0.000915 0.001482 11 H 0.000677 0.002939 0.000385 0.000439 -0.001838 -0.000927 12 C 0.000123 0.001991 0.000015 0.000125 -0.005193 -0.001527 13 H 0.000044 0.000310 0.000043 0.000029 -0.000880 -0.000250 14 H -0.000070 -0.000388 -0.000070 -0.000041 0.000795 0.000173 15 H 0.000002 0.000214 -0.000002 0.000017 -0.000327 -0.000132 16 O 0.000005 -0.000373 -0.000152 0.000028 -0.001054 0.000263 17 O -0.000013 -0.000048 -0.000011 -0.000071 -0.000194 0.000257 18 H -0.000005 0.000067 0.000008 0.000018 -0.000030 -0.000016 19 O -0.000279 -0.001934 0.000011 -0.000293 0.007863 0.004747 20 O -0.000364 0.000129 -0.000175 0.000035 -0.002701 -0.002979 7 8 9 10 11 12 1 H -0.000031 -0.000211 0.000253 -0.000121 0.000677 0.000123 2 C -0.002427 -0.002687 0.002497 0.000048 0.002939 0.001991 3 H -0.000823 -0.000095 0.000463 0.000511 0.000385 0.000015 4 H -0.000546 -0.000452 0.000744 0.000387 0.000439 0.000125 5 C -0.008032 0.005348 -0.001975 0.000915 -0.001838 -0.005193 6 H -0.004559 0.002912 -0.001235 0.001482 -0.000927 -0.001527 7 C 0.001803 -0.022949 0.018507 0.013588 0.007099 0.012824 8 H -0.022949 0.003252 0.007531 0.011404 0.002026 -0.007176 9 H 0.018507 0.007531 -0.010682 -0.009933 -0.003741 -0.001774 10 C 0.013588 0.011404 -0.009933 0.064916 0.010253 -0.072006 11 H 0.007099 0.002026 -0.003741 0.010253 0.004321 -0.011686 12 C 0.012824 -0.007176 -0.001774 -0.072006 -0.011686 0.062617 13 H 0.005162 0.001207 -0.001741 0.000100 -0.000266 -0.002047 14 H -0.005650 -0.000102 0.001176 0.010534 0.002082 -0.006147 15 H 0.001567 -0.001434 0.000414 -0.031247 -0.003441 0.022260 16 O 0.000773 -0.001371 0.000622 0.000108 0.000425 0.000457 17 O 0.000066 0.000173 -0.000115 0.000032 0.000035 0.000008 18 H 0.000013 0.000015 -0.000024 -0.000006 -0.000003 -0.000005 19 O -0.018890 0.009157 -0.000379 -0.036655 -0.006518 0.017409 20 O 0.006005 -0.004155 0.000930 0.019548 -0.002000 -0.004448 13 14 15 16 17 18 1 H 0.000044 -0.000070 0.000002 0.000005 -0.000013 -0.000005 2 C 0.000310 -0.000388 0.000214 -0.000373 -0.000048 0.000067 3 H 0.000043 -0.000070 -0.000002 -0.000152 -0.000011 0.000008 4 H 0.000029 -0.000041 0.000017 0.000028 -0.000071 0.000018 5 C -0.000880 0.000795 -0.000327 -0.001054 -0.000194 -0.000030 6 H -0.000250 0.000173 -0.000132 0.000263 0.000257 -0.000016 7 C 0.005162 -0.005650 0.001567 0.000773 0.000066 0.000013 8 H 0.001207 -0.000102 -0.001434 -0.001371 0.000173 0.000015 9 H -0.001741 0.001176 0.000414 0.000622 -0.000115 -0.000024 10 C 0.000100 0.010534 -0.031247 0.000108 0.000032 -0.000006 11 H -0.000266 0.002082 -0.003441 0.000425 0.000035 -0.000003 12 C -0.002047 -0.006147 0.022260 0.000457 0.000008 -0.000005 13 H -0.002734 0.001262 0.000704 0.000097 0.000001 -0.000002 14 H 0.001262 0.001228 -0.003981 -0.000074 0.000001 0.000003 15 H 0.000704 -0.003981 0.009492 0.000039 0.000000 0.000000 16 O 0.000097 -0.000074 0.000039 0.001832 -0.000372 -0.000011 17 O 0.000001 0.000001 0.000000 -0.000372 0.000292 0.000000 18 H -0.000002 0.000003 0.000000 -0.000011 0.000000 -0.000018 19 O -0.001046 -0.000933 0.010955 -0.001122 -0.000035 0.000012 20 O -0.000505 0.000611 -0.002096 0.000230 0.000042 0.000000 19 20 1 H -0.000279 -0.000364 2 C -0.001934 0.000129 3 H 0.000011 -0.000175 4 H -0.000293 0.000035 5 C 0.007863 -0.002701 6 H 0.004747 -0.002979 7 C -0.018890 0.006005 8 H 0.009157 -0.004155 9 H -0.000379 0.000930 10 C -0.036655 0.019548 11 H -0.006518 -0.002000 12 C 0.017409 -0.004448 13 H -0.001046 -0.000505 14 H -0.000933 0.000611 15 H 0.010955 -0.002096 16 O -0.001122 0.000230 17 O -0.000035 0.000042 18 H 0.000012 0.000000 19 O 0.468220 -0.157372 20 O -0.157372 0.854390 Mulliken charges and spin densities: 1 2 1 H 0.302078 0.000899 2 C -1.133623 -0.002020 3 H 0.265517 -0.000247 4 H 0.235673 -0.000324 5 C 0.605381 0.005183 6 H 0.276191 -0.002213 7 C -0.487502 0.003500 8 H 0.245601 0.002392 9 H 0.316495 0.001539 10 C 0.668406 -0.016141 11 H 0.404725 0.000261 12 C -1.185408 0.005821 13 H 0.259131 -0.000511 14 H 0.283665 0.000409 15 H 0.234908 0.003000 16 O -0.522716 0.000350 17 O -0.323612 0.000047 18 H 0.186643 0.000015 19 O -0.274205 0.292916 20 O -0.357346 0.705126 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.330356 -0.001692 5 C 0.881571 0.002969 7 C 0.074594 0.007431 10 C 1.073131 -0.015880 12 C -0.407705 0.008719 16 O -0.522716 0.000350 17 O -0.136969 0.000062 19 O -0.274205 0.292916 20 O -0.357346 0.705126 Electronic spatial extent (au): = 1570.6204 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1687 Y= -2.5539 Z= 2.4674 Tot= 3.5551 Quadrupole moment (field-independent basis, Debye-Ang): XX= -49.3898 YY= -58.2830 ZZ= -55.7508 XY= -4.4420 XZ= -2.2909 YZ= 0.6499 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.0847 YY= -3.8085 ZZ= -1.2762 XY= -4.4420 XZ= -2.2909 YZ= 0.6499 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -36.1077 YYY= -1.9702 ZZZ= -6.0228 XYY= -5.2008 XXY= -11.5237 XXZ= 15.1876 XZZ= 1.5766 YZZ= 0.5269 YYZ= 0.7058 XYZ= 2.8608 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1090.8233 YYYY= -395.3038 ZZZZ= -240.2816 XXXY= 36.3624 XXXZ= -24.5753 YYYX= 0.9518 YYYZ= -2.1659 ZZZX= 2.3601 ZZZY= -2.1696 XXYY= -294.0683 XXZZ= -275.2524 YYZZ= -100.5744 XXYZ= 4.2907 YYXZ= 3.6347 ZZXY= 2.7468 N-N= 4.893969395079D+02 E-N=-2.145575895781D+03 KE= 4.946826076664D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00003 0.11659 0.04160 0.03889 2 C(13) -0.00019 -0.20942 -0.07472 -0.06985 3 H(1) 0.00000 0.01552 0.00554 0.00518 4 H(1) -0.00001 -0.05908 -0.02108 -0.01971 5 C(13) 0.00034 0.38506 0.13740 0.12844 6 H(1) 0.00027 1.22644 0.43763 0.40910 7 C(13) 0.01044 11.73722 4.18813 3.91511 8 H(1) 0.00004 0.19710 0.07033 0.06574 9 H(1) 0.00093 4.17872 1.49107 1.39387 10 C(13) -0.00990 -11.13429 -3.97299 -3.71400 11 H(1) 0.00079 3.55018 1.26679 1.18421 12 C(13) 0.00363 4.07724 1.45486 1.36002 13 H(1) -0.00011 -0.48288 -0.17230 -0.16107 14 H(1) 0.00024 1.06690 0.38069 0.35588 15 H(1) -0.00008 -0.35572 -0.12693 -0.11866 16 O(17) 0.00138 -0.83740 -0.29880 -0.27933 17 O(17) 0.00001 -0.00766 -0.00273 -0.00256 18 H(1) 0.00000 0.00802 0.00286 0.00267 19 O(17) 0.04191 -25.40581 -9.06542 -8.47447 20 O(17) 0.03820 -23.15835 -8.26348 -7.72479 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.001080 -0.003678 0.002599 2 Atom 0.002188 -0.001609 -0.000579 3 Atom 0.000508 -0.000624 0.000116 4 Atom 0.002242 -0.001564 -0.000679 5 Atom 0.004410 -0.000598 -0.003812 6 Atom 0.012226 -0.004220 -0.008006 7 Atom 0.009954 0.002837 -0.012791 8 Atom -0.001690 0.004771 -0.003081 9 Atom -0.001405 0.003295 -0.001891 10 Atom -0.004028 0.009306 -0.005278 11 Atom -0.009806 0.002414 0.007392 12 Atom -0.004656 0.011718 -0.007062 13 Atom -0.002893 0.006659 -0.003766 14 Atom -0.002139 0.003439 -0.001300 15 Atom 0.001421 0.002362 -0.003783 16 Atom 0.002304 0.001224 -0.003528 17 Atom 0.002457 -0.001256 -0.001201 18 Atom 0.001242 -0.000494 -0.000748 19 Atom 1.256069 -0.800931 -0.455139 20 Atom 2.352386 -1.489659 -0.862727 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.001636 -0.006234 -0.001850 2 Atom 0.002065 -0.003640 -0.001447 3 Atom 0.001381 -0.001964 -0.001216 4 Atom 0.000676 -0.002113 -0.000329 5 Atom 0.005441 -0.002205 -0.001330 6 Atom 0.006121 0.001271 0.000841 7 Atom 0.017426 -0.002979 -0.002203 8 Atom 0.005977 0.001871 0.003107 9 Atom 0.002629 -0.000805 -0.002746 10 Atom 0.002115 -0.002739 -0.010221 11 Atom 0.000826 -0.002112 -0.014296 12 Atom -0.007611 0.001222 -0.003115 13 Atom -0.003605 -0.000403 0.001533 14 Atom -0.001315 0.000426 -0.002487 15 Atom -0.006358 0.002854 -0.002929 16 Atom 0.004581 0.000555 -0.000220 17 Atom 0.000920 0.000351 0.000081 18 Atom 0.000638 -0.000103 -0.000042 19 Atom 0.227070 0.867406 0.041415 20 Atom 0.399672 1.565497 0.151523 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0044 -2.370 -0.846 -0.790 0.7477 0.0070 0.6640 1 H(1) Bbb -0.0042 -2.227 -0.795 -0.743 -0.1359 0.9804 0.1427 Bcc 0.0086 4.597 1.640 1.533 -0.6500 -0.1969 0.7340 Baa -0.0031 -0.415 -0.148 -0.138 0.5602 0.0276 0.8279 2 C(13) Bbb -0.0025 -0.334 -0.119 -0.112 -0.2887 0.9433 0.1640 Bcc 0.0056 0.749 0.267 0.250 0.7764 0.3309 -0.5364 Baa -0.0017 -0.889 -0.317 -0.296 0.7102 -0.1348 0.6910 3 H(1) Bbb -0.0015 -0.806 -0.288 -0.269 -0.2199 0.8899 0.3996 Bcc 0.0032 1.695 0.605 0.565 0.6688 0.4358 -0.6024 Baa -0.0018 -0.956 -0.341 -0.319 0.4804 -0.1894 0.8564 4 H(1) Bbb -0.0017 -0.892 -0.318 -0.297 -0.0397 0.9707 0.2369 Bcc 0.0035 1.848 0.659 0.616 0.8762 0.1478 -0.4588 Baa -0.0044 -0.586 -0.209 -0.196 0.2937 -0.0881 0.9518 5 C(13) Bbb -0.0041 -0.546 -0.195 -0.182 -0.4834 0.8453 0.2275 Bcc 0.0084 1.132 0.404 0.378 0.8246 0.5269 -0.2057 Baa -0.0082 -4.367 -1.558 -1.457 0.0024 -0.2110 0.9775 6 H(1) Bbb -0.0062 -3.290 -1.174 -1.098 -0.3218 0.9253 0.2005 Bcc 0.0144 7.657 2.732 2.554 0.9468 0.3150 0.0657 Baa -0.0132 -1.768 -0.631 -0.590 0.1382 -0.0141 0.9903 7 C(13) Bbb -0.0114 -1.526 -0.545 -0.509 -0.6215 0.7773 0.0978 Bcc 0.0245 3.294 1.175 1.099 0.7711 0.6290 -0.0986 Baa -0.0053 -2.803 -1.000 -0.935 0.8607 -0.5090 -0.0133 8 H(1) Bbb -0.0041 -2.207 -0.787 -0.736 -0.1312 -0.2469 0.9601 Bcc 0.0094 5.010 1.788 1.671 0.4920 0.8246 0.2792 Baa -0.0032 -1.700 -0.607 -0.567 -0.3471 0.4816 0.8047 9 H(1) Bbb -0.0024 -1.263 -0.451 -0.421 0.8635 -0.1707 0.4747 Bcc 0.0056 2.963 1.057 0.988 0.3660 0.8596 -0.3566 Baa -0.0109 -1.459 -0.521 -0.487 0.2213 0.4221 0.8791 10 C(13) Bbb -0.0042 -0.565 -0.202 -0.189 0.9616 -0.2447 -0.1246 Bcc 0.0151 2.024 0.722 0.675 0.1625 0.8729 -0.4600 Baa -0.0105 -5.619 -2.005 -1.874 0.7847 0.4363 0.4404 11 H(1) Bbb -0.0090 -4.823 -1.721 -1.609 -0.6156 0.6320 0.4708 Bcc 0.0196 10.442 3.726 3.483 -0.0730 -0.6405 0.7645 Baa -0.0076 -1.026 -0.366 -0.342 0.9289 0.3694 0.0265 12 C(13) Bbb -0.0076 -1.015 -0.362 -0.339 -0.0793 0.1284 0.9886 Bcc 0.0152 2.041 0.728 0.681 -0.3617 0.9204 -0.1485 Baa -0.0042 -2.220 -0.792 -0.740 0.8036 0.3372 -0.4905 13 H(1) Bbb -0.0039 -2.090 -0.746 -0.697 0.5058 0.0475 0.8613 Bcc 0.0081 4.310 1.538 1.438 -0.3138 0.9402 0.1324 Baa -0.0025 -1.342 -0.479 -0.448 0.7556 0.3875 0.5282 14 H(1) Bbb -0.0023 -1.208 -0.431 -0.403 -0.6253 0.1863 0.7578 Bcc 0.0048 2.550 0.910 0.851 -0.1952 0.9029 -0.3831 Baa -0.0051 -2.697 -0.962 -0.900 -0.3156 0.1021 0.9434 15 H(1) Bbb -0.0045 -2.384 -0.851 -0.795 0.6894 0.7078 0.1540 Bcc 0.0095 5.081 1.813 1.695 -0.6520 0.6990 -0.2937 Baa -0.0038 0.277 0.099 0.092 -0.3355 0.3427 0.8775 16 O(17) Bbb -0.0026 0.185 0.066 0.062 -0.5725 0.6656 -0.4788 Bcc 0.0064 -0.462 -0.165 -0.154 0.7481 0.6630 0.0272 Baa -0.0015 0.106 0.038 0.036 -0.2285 0.9735 0.0062 17 O(17) Bbb -0.0012 0.089 0.032 0.030 -0.0879 -0.0269 0.9958 Bcc 0.0027 -0.196 -0.070 -0.065 0.9696 0.2269 0.0917 Baa -0.0008 -0.403 -0.144 -0.134 -0.0015 0.1643 0.9864 18 H(1) Bbb -0.0007 -0.375 -0.134 -0.125 -0.3152 0.9360 -0.1564 Bcc 0.0015 0.777 0.277 0.259 0.9490 0.3112 -0.0504 Baa -0.8691 62.886 22.439 20.976 -0.3275 0.7178 0.6144 19 O(17) Bbb -0.7706 55.761 19.897 18.600 0.2180 0.6901 -0.6901 Bcc 1.6397 -118.646 -42.336 -39.576 0.9194 0.0920 0.3825 Baa -1.5331 110.931 39.583 37.003 -0.1906 0.9545 0.2294 20 O(17) Bbb -1.4961 108.254 38.628 36.110 -0.3360 -0.2830 0.8983 Bcc 3.0291 -219.185 -78.211 -73.112 0.9224 0.0941 0.3747 --------------------------------------------------------------------------------- Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.002140583 -0.002310290 -0.001908008 2 6 0.000196867 -0.000574491 -0.000685439 3 1 0.000528839 0.002751149 -0.002893543 4 1 0.003221109 -0.002062834 -0.000695476 5 6 -0.003184850 -0.003967208 -0.001289896 6 1 0.000187871 -0.002192793 0.002124370 7 6 0.000376781 0.001043185 0.000918506 8 1 0.000138044 0.001536329 0.003356763 9 1 0.000522322 0.003111256 -0.001817354 10 6 0.000284266 0.003906813 -0.004310615 11 1 -0.000419482 -0.001620204 -0.002512914 12 6 -0.000943200 0.000331335 0.000454267 13 1 -0.000751162 0.001683098 0.003364753 14 1 0.000033865 0.003207568 -0.002516209 15 1 -0.003783059 -0.001364512 -0.000711437 16 8 -0.006350264 0.014409448 0.000909422 17 8 0.005374144 -0.015381878 0.008853430 18 1 0.008747661 0.005423585 -0.005897191 19 8 -0.006251575 0.011683365 0.011416371 20 8 0.004212408 -0.019612923 -0.006159798 ------------------------------------------------------------------- Cartesian Forces: Max 0.019612923 RMS 0.005297037 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020911687 RMS 0.003934470 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 --- 0.00288 0.00370 0.00425 0.00458 0.00517 Eigenvalues --- 0.00656 0.01129 0.03257 0.03933 0.03939 Eigenvalues --- 0.04764 0.04897 0.05037 0.05561 0.05607 Eigenvalues --- 0.05716 0.05743 0.07727 0.07870 0.08792 Eigenvalues --- 0.12534 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16535 0.16594 Eigenvalues --- 0.19199 0.19478 0.21994 0.25000 0.25000 Eigenvalues --- 0.28864 0.29432 0.29820 0.30050 0.33835 Eigenvalues --- 0.33958 0.34040 0.34113 0.34176 0.34177 Eigenvalues --- 0.34232 0.34299 0.34329 0.34481 0.34762 Eigenvalues --- 0.37111 0.39241 0.52575 0.61183 RFO step: Lambda=-3.90281729D-03 EMin= 2.87902388D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05352741 RMS(Int)= 0.00187982 Iteration 2 RMS(Cart)= 0.00192500 RMS(Int)= 0.00001260 Iteration 3 RMS(Cart)= 0.00000117 RMS(Int)= 0.00001259 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001259 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06941 -0.00357 0.00000 -0.01032 -0.01032 2.05909 R2 2.07401 -0.00397 0.00000 -0.01157 -0.01157 2.06244 R3 2.06779 -0.00385 0.00000 -0.01109 -0.01109 2.05670 R4 2.88323 -0.00677 0.00000 -0.02241 -0.02241 2.86082 R5 2.07140 -0.00299 0.00000 -0.00867 -0.00867 2.06273 R6 2.90288 -0.00770 0.00000 -0.02633 -0.02633 2.87655 R7 2.72598 -0.00970 0.00000 -0.02448 -0.02448 2.70150 R8 2.07263 -0.00367 0.00000 -0.01066 -0.01066 2.06197 R9 2.07609 -0.00362 0.00000 -0.01058 -0.01058 2.06551 R10 2.89111 -0.00772 0.00000 -0.02587 -0.02587 2.86523 R11 2.06525 -0.00297 0.00000 -0.00851 -0.00851 2.05674 R12 2.87864 -0.00666 0.00000 -0.02189 -0.02189 2.85675 R13 2.79362 -0.00965 0.00000 -0.02744 -0.02744 2.76618 R14 2.07033 -0.00378 0.00000 -0.01092 -0.01092 2.05941 R15 2.07032 -0.00404 0.00000 -0.01169 -0.01169 2.05862 R16 2.06829 -0.00406 0.00000 -0.01170 -0.01170 2.05660 R17 2.75678 -0.01750 0.00000 -0.04666 -0.04666 2.71013 R18 1.84053 -0.01184 0.00000 -0.02235 -0.02235 1.81817 R19 2.50016 -0.02091 0.00000 -0.03396 -0.03396 2.46620 A1 1.90033 0.00073 0.00000 0.00324 0.00322 1.90355 A2 1.87427 0.00075 0.00000 0.00485 0.00484 1.87911 A3 1.93403 -0.00105 0.00000 -0.00695 -0.00696 1.92706 A4 1.89782 0.00063 0.00000 0.00488 0.00488 1.90270 A5 1.93611 -0.00060 0.00000 -0.00377 -0.00379 1.93233 A6 1.91983 -0.00039 0.00000 -0.00172 -0.00172 1.91811 A7 1.92486 0.00027 0.00000 -0.00200 -0.00203 1.92283 A8 1.99994 -0.00155 0.00000 -0.01027 -0.01029 1.98965 A9 1.94829 -0.00001 0.00000 -0.00002 0.00000 1.94829 A10 1.91965 0.00034 0.00000 0.00000 -0.00006 1.91959 A11 1.87599 0.00012 0.00000 0.00867 0.00867 1.88466 A12 1.78752 0.00095 0.00000 0.00528 0.00527 1.79279 A13 1.89534 0.00089 0.00000 0.00399 0.00398 1.89932 A14 1.89970 0.00100 0.00000 0.00315 0.00310 1.90280 A15 2.01888 -0.00316 0.00000 -0.01616 -0.01618 2.00270 A16 1.86719 -0.00026 0.00000 0.00608 0.00605 1.87324 A17 1.89868 0.00103 0.00000 0.00458 0.00458 1.90326 A18 1.87846 0.00067 0.00000 -0.00007 -0.00009 1.87837 A19 1.95569 -0.00005 0.00000 -0.00390 -0.00389 1.95179 A20 1.97295 -0.00062 0.00000 -0.00385 -0.00385 1.96910 A21 1.90192 -0.00037 0.00000 -0.00283 -0.00282 1.89910 A22 1.94193 0.00033 0.00000 0.00338 0.00336 1.94529 A23 1.83653 0.00000 0.00000 0.00262 0.00260 1.83913 A24 1.84578 0.00079 0.00000 0.00546 0.00544 1.85123 A25 1.93743 -0.00077 0.00000 -0.00503 -0.00504 1.93239 A26 1.91593 -0.00052 0.00000 -0.00335 -0.00335 1.91257 A27 1.93239 -0.00035 0.00000 -0.00163 -0.00163 1.93076 A28 1.88935 0.00053 0.00000 0.00221 0.00219 1.89154 A29 1.89520 0.00064 0.00000 0.00429 0.00429 1.89949 A30 1.89241 0.00053 0.00000 0.00387 0.00387 1.89628 A31 1.87544 -0.00277 0.00000 -0.01089 -0.01089 1.86454 A32 1.74969 -0.00078 0.00000 -0.00475 -0.00475 1.74494 A33 1.96559 -0.00422 0.00000 -0.01663 -0.01663 1.94896 D1 -0.98504 0.00021 0.00000 0.00604 0.00604 -0.97900 D2 1.19216 -0.00030 0.00000 -0.00347 -0.00346 1.18870 D3 -3.06928 -0.00011 0.00000 -0.00351 -0.00350 -3.07278 D4 -3.09804 0.00040 0.00000 0.00917 0.00916 -3.08888 D5 -0.92084 -0.00011 0.00000 -0.00033 -0.00034 -0.92118 D6 1.10091 0.00007 0.00000 -0.00038 -0.00038 1.10053 D7 1.08475 0.00025 0.00000 0.00664 0.00663 1.09138 D8 -3.02124 -0.00026 0.00000 -0.00287 -0.00287 -3.02411 D9 -0.99949 -0.00008 0.00000 -0.00291 -0.00291 -1.00240 D10 3.01183 0.00061 0.00000 0.03571 0.03571 3.04754 D11 0.98494 -0.00011 0.00000 0.02462 0.02460 1.00954 D12 -1.13165 0.00042 0.00000 0.03345 0.03344 -1.09821 D13 -1.09142 0.00007 0.00000 0.02520 0.02521 -1.06621 D14 -3.11830 -0.00066 0.00000 0.01410 0.01410 -3.10420 D15 1.04829 -0.00012 0.00000 0.02293 0.02294 1.07123 D16 0.89907 0.00081 0.00000 0.03769 0.03770 0.93678 D17 -1.12781 0.00009 0.00000 0.02659 0.02660 -1.10122 D18 3.03878 0.00063 0.00000 0.03543 0.03543 3.07422 D19 1.24297 0.00045 0.00000 -0.00302 -0.00302 1.23995 D20 -0.86996 0.00004 0.00000 -0.00620 -0.00619 -0.87615 D21 -2.89227 -0.00082 0.00000 -0.01206 -0.01208 -2.90435 D22 0.89810 0.00004 0.00000 0.01335 0.01336 0.91146 D23 3.10931 -0.00006 0.00000 0.01155 0.01157 3.12088 D24 -1.12706 0.00030 0.00000 0.01415 0.01416 -1.11290 D25 3.03603 -0.00022 0.00000 0.01074 0.01073 3.04677 D26 -1.03594 -0.00033 0.00000 0.00894 0.00894 -1.02700 D27 1.01087 0.00003 0.00000 0.01154 0.01153 1.02241 D28 -1.22987 0.00036 0.00000 0.02020 0.02019 -1.20968 D29 0.98134 0.00025 0.00000 0.01840 0.01839 0.99973 D30 3.02816 0.00062 0.00000 0.02100 0.02099 3.04915 D31 1.00043 -0.00007 0.00000 0.00010 0.00011 1.00053 D32 -1.08770 0.00009 0.00000 0.00270 0.00270 -1.08500 D33 3.10673 -0.00001 0.00000 0.00107 0.00107 3.10780 D34 -3.06427 -0.00037 0.00000 -0.00550 -0.00550 -3.06977 D35 1.13078 -0.00021 0.00000 -0.00290 -0.00291 1.12788 D36 -0.95797 -0.00031 0.00000 -0.00453 -0.00454 -0.96251 D37 -1.07911 0.00023 0.00000 0.00221 0.00222 -1.07690 D38 3.11594 0.00039 0.00000 0.00481 0.00481 3.12075 D39 1.02719 0.00028 0.00000 0.00317 0.00318 1.03037 D40 1.67055 -0.00025 0.00000 -0.03162 -0.03162 1.63893 D41 -0.42967 0.00000 0.00000 -0.02704 -0.02703 -0.45670 D42 -2.48673 -0.00073 0.00000 -0.03459 -0.03459 -2.52133 D43 -2.16545 0.00110 0.00000 0.12090 0.12090 -2.04455 Item Value Threshold Converged? Maximum Force 0.020912 0.000450 NO RMS Force 0.003934 0.000300 NO Maximum Displacement 0.211563 0.001800 NO RMS Displacement 0.053444 0.001200 NO Predicted change in Energy=-2.025017D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.428341 1.133413 1.792046 2 6 0 -1.235563 0.481767 1.458839 3 1 0 -1.305510 -0.372908 2.133957 4 1 0 -2.161878 1.050840 1.509985 5 6 0 -0.990758 0.022549 0.037213 6 1 0 -0.869081 0.884683 -0.621122 7 6 0 0.195924 -0.918803 -0.113642 8 1 0 0.237050 -1.270868 -1.145610 9 1 0 0.039879 -1.793596 0.522814 10 6 0 1.536341 -0.314761 0.256935 11 1 0 1.516851 0.136996 1.246939 12 6 0 2.679320 -1.294437 0.118530 13 1 0 2.731579 -1.684820 -0.897601 14 1 0 2.528155 -2.130533 0.800318 15 1 0 3.626208 -0.815347 0.359947 16 8 0 -2.079023 -0.760974 -0.458212 17 8 0 -3.179281 0.136681 -0.659209 18 1 0 -3.809436 -0.228612 -0.030582 19 8 0 1.830208 0.783512 -0.665102 20 8 0 1.443219 1.933242 -0.183923 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089622 0.000000 3 H 1.776325 1.091397 0.000000 4 H 1.758273 1.088356 1.774758 0.000000 5 C 2.151690 1.513879 2.156801 2.144286 0.000000 6 H 2.465664 2.150090 3.059815 2.498109 1.091552 7 C 2.869311 2.546261 2.757536 3.474894 1.522207 8 H 3.853977 3.467488 3.733816 4.265838 2.139979 9 H 3.224525 2.771312 2.534602 3.730021 2.143922 10 C 2.883357 3.124497 3.406274 4.136644 2.558961 11 H 2.252501 2.782005 3.002086 3.799651 2.786510 12 C 4.284002 4.503070 4.559609 5.556408 3.900069 13 H 5.016148 5.097561 5.216276 6.101330 4.200568 14 H 4.514171 4.628535 4.423214 5.711495 4.195335 15 H 4.721011 5.150426 5.259724 6.189279 4.703466 16 O 3.372998 2.435346 2.732811 2.676441 1.429572 17 O 3.817040 2.895384 3.401834 2.564410 2.299493 18 H 4.075400 3.057423 3.312959 2.593221 2.830658 19 O 3.355749 3.741808 4.359445 4.554033 3.005022 20 O 2.836710 3.461405 4.271582 4.079790 3.102240 6 7 8 9 10 6 H 0.000000 7 C 2.155071 0.000000 8 H 2.478914 1.091146 0.000000 9 H 3.050898 1.093018 1.759477 0.000000 10 C 2.827667 1.516217 2.137623 2.120624 0.000000 11 H 3.121115 2.170424 3.056839 2.536334 1.088380 12 C 4.229279 2.522353 2.750144 2.716479 1.511729 13 H 4.432103 2.762412 2.540776 3.045433 2.153744 14 H 4.759541 2.782609 3.126472 2.526272 2.139156 15 H 4.905121 3.464367 3.736388 3.720921 2.151451 16 O 2.049069 2.306300 2.469150 2.553129 3.712330 17 O 2.428576 3.578226 3.726808 3.935243 4.824957 18 H 3.199039 4.065239 4.324769 4.191974 5.354196 19 O 2.701542 2.423401 2.643770 3.355281 1.463801 20 O 2.576306 3.113655 3.556123 4.044523 2.292715 11 12 13 14 15 11 H 0.000000 12 C 2.161861 0.000000 13 H 3.064903 1.089794 0.000000 14 H 2.522676 1.089377 1.767193 0.000000 15 H 2.478527 1.088304 1.771375 1.769000 0.000000 16 O 4.079730 4.822763 4.918175 4.968468 5.763852 17 O 5.068240 6.080805 6.189747 6.312314 6.946921 18 H 5.489541 6.577399 6.757007 6.668789 7.468973 19 O 2.042567 2.377592 2.638028 3.335603 2.613942 20 O 2.297670 3.469487 3.906351 4.319732 3.551897 16 17 18 19 20 16 O 0.000000 17 O 1.434138 0.000000 18 H 1.860270 0.962136 0.000000 19 O 4.208363 5.051080 5.764772 0.000000 20 O 4.442997 4.982072 5.682211 1.305056 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.409134 1.187972 1.756326 2 6 0 -1.216541 0.524406 1.448023 3 1 0 -1.277760 -0.311368 2.147223 4 1 0 -2.144572 1.091363 1.490906 5 6 0 -0.981514 0.026629 0.037771 6 1 0 -0.868460 0.870511 -0.645285 7 6 0 0.207482 -0.914306 -0.096552 8 1 0 0.241586 -1.294843 -1.118622 9 1 0 0.059932 -1.771576 0.565268 10 6 0 1.548547 -0.295374 0.246056 11 1 0 1.535359 0.183723 1.223227 12 6 0 2.694091 -1.274428 0.125603 13 1 0 2.739601 -1.692787 -0.879661 14 1 0 2.551639 -2.091735 0.831619 15 1 0 3.641072 -0.785408 0.345812 16 8 0 -2.070766 -0.774288 -0.426705 17 8 0 -3.176028 0.113470 -0.643578 18 1 0 -3.799673 -0.236417 0.000123 19 8 0 1.830750 0.777822 -0.708578 20 8 0 1.443297 1.939122 -0.256432 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6776630 0.8798138 0.7847475 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 496.0067346110 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 = 495.9945694489 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.02D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-r008.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999932 0.010596 -0.002460 -0.004217 Ang= 1.34 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.864450971 A.U. after 17 cycles NFock= 17 Conv=0.45D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000783135 0.000073801 0.000043770 2 6 0.000005430 0.000867041 0.000990039 3 1 0.000005228 -0.000088968 0.000105761 4 1 0.000177140 0.000237061 0.000443040 5 6 -0.000453022 -0.004227746 -0.000835584 6 1 -0.000310418 -0.000050742 -0.000177705 7 6 0.000268248 0.000357661 0.000780648 8 1 0.000267937 -0.000211721 0.000026038 9 1 -0.000367037 -0.000023402 -0.000156748 10 6 0.001873314 0.000373487 -0.003088380 11 1 0.000321377 -0.000573533 0.000057549 12 6 0.000338465 -0.000304939 0.000578511 13 1 0.000061566 -0.000097304 0.000009810 14 1 0.000178539 -0.000036690 -0.000133110 15 1 0.000231237 -0.000286164 -0.000031908 16 8 -0.001682077 0.007284685 -0.001169590 17 8 0.001305807 -0.006497442 0.001554947 18 1 -0.001417985 0.001978778 -0.000828063 19 8 -0.001754954 0.003069114 0.004857203 20 8 0.001734343 -0.001842976 -0.003026229 ------------------------------------------------------------------- Cartesian Forces: Max 0.007284685 RMS 0.001820646 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006736875 RMS 0.001298046 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= -1.89D-03 DEPred=-2.03D-03 R= 9.32D-01 TightC=F SS= 1.41D+00 RLast= 1.94D-01 DXNew= 5.0454D-01 5.8279D-01 Trust test= 9.32D-01 RLast= 1.94D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00292 0.00372 0.00425 0.00458 0.00524 Eigenvalues --- 0.00659 0.01130 0.03348 0.03949 0.04013 Eigenvalues --- 0.04819 0.04963 0.05052 0.05613 0.05641 Eigenvalues --- 0.05752 0.05777 0.07708 0.07755 0.08628 Eigenvalues --- 0.12424 0.15686 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16171 0.16504 0.16539 Eigenvalues --- 0.19138 0.19451 0.22181 0.23923 0.25065 Eigenvalues --- 0.29048 0.29599 0.29920 0.31253 0.33856 Eigenvalues --- 0.33978 0.34058 0.34122 0.34175 0.34194 Eigenvalues --- 0.34254 0.34316 0.34434 0.34542 0.35625 Eigenvalues --- 0.37704 0.40627 0.52462 0.58435 RFO step: Lambda=-6.44363177D-04 EMin= 2.91519935D-03 Quartic linear search produced a step of -0.05110. Iteration 1 RMS(Cart)= 0.01811009 RMS(Int)= 0.00034585 Iteration 2 RMS(Cart)= 0.00037708 RMS(Int)= 0.00000943 Iteration 3 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000943 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05909 -0.00052 0.00053 -0.00363 -0.00310 2.05598 R2 2.06244 0.00014 0.00059 -0.00207 -0.00148 2.06096 R3 2.05670 -0.00001 0.00057 -0.00237 -0.00180 2.05490 R4 2.86082 0.00191 0.00115 0.00131 0.00246 2.86328 R5 2.06273 0.00003 0.00044 -0.00175 -0.00130 2.06143 R6 2.87655 0.00221 0.00135 0.00164 0.00299 2.87954 R7 2.70150 0.00000 0.00125 -0.00517 -0.00392 2.69758 R8 2.06197 0.00005 0.00055 -0.00211 -0.00156 2.06041 R9 2.06551 -0.00002 0.00054 -0.00230 -0.00176 2.06375 R10 2.86523 0.00257 0.00132 0.00277 0.00409 2.86932 R11 2.05674 -0.00019 0.00043 -0.00233 -0.00189 2.05485 R12 2.85675 0.00104 0.00112 -0.00136 -0.00024 2.85651 R13 2.76618 -0.00024 0.00140 -0.00646 -0.00506 2.76113 R14 2.05941 0.00003 0.00056 -0.00223 -0.00167 2.05774 R15 2.05862 -0.00008 0.00060 -0.00270 -0.00210 2.05652 R16 2.05660 0.00007 0.00060 -0.00229 -0.00169 2.05491 R17 2.71013 -0.00284 0.00238 -0.01712 -0.01474 2.69539 R18 1.81817 -0.00036 0.00114 -0.00538 -0.00424 1.81394 R19 2.46620 -0.00325 0.00174 -0.01220 -0.01047 2.45573 A1 1.90355 -0.00010 -0.00016 0.00070 0.00053 1.90408 A2 1.87911 -0.00064 -0.00025 -0.00374 -0.00398 1.87513 A3 1.92706 0.00045 0.00036 0.00097 0.00133 1.92840 A4 1.90270 -0.00020 -0.00025 0.00019 -0.00006 1.90264 A5 1.93233 -0.00011 0.00019 -0.00095 -0.00075 1.93157 A6 1.91811 0.00058 0.00009 0.00274 0.00283 1.92093 A7 1.92283 -0.00004 0.00010 -0.00246 -0.00236 1.92047 A8 1.98965 0.00031 0.00053 0.00167 0.00219 1.99184 A9 1.94829 -0.00024 0.00000 0.00036 0.00034 1.94863 A10 1.91959 -0.00018 0.00000 -0.00105 -0.00104 1.91855 A11 1.88466 -0.00029 -0.00044 -0.00440 -0.00484 1.87982 A12 1.79279 0.00042 -0.00027 0.00602 0.00574 1.79853 A13 1.89932 -0.00082 -0.00020 -0.00063 -0.00084 1.89848 A14 1.90280 -0.00141 -0.00016 -0.00594 -0.00611 1.89670 A15 2.00270 0.00378 0.00083 0.01468 0.01550 2.01820 A16 1.87324 0.00047 -0.00031 -0.00329 -0.00362 1.86962 A17 1.90326 -0.00141 -0.00023 -0.00459 -0.00485 1.89841 A18 1.87837 -0.00078 0.00000 -0.00132 -0.00130 1.87706 A19 1.95179 0.00004 0.00020 -0.00227 -0.00212 1.94968 A20 1.96910 -0.00059 0.00020 -0.00370 -0.00353 1.96557 A21 1.89910 0.00114 0.00014 0.00957 0.00971 1.90881 A22 1.94529 -0.00008 -0.00017 -0.00619 -0.00638 1.93891 A23 1.83913 -0.00015 -0.00013 0.00221 0.00207 1.84121 A24 1.85123 -0.00030 -0.00028 0.00162 0.00134 1.85257 A25 1.93239 0.00001 0.00026 -0.00121 -0.00095 1.93143 A26 1.91257 0.00019 0.00017 0.00031 0.00048 1.91306 A27 1.93076 0.00047 0.00008 0.00275 0.00283 1.93358 A28 1.89154 -0.00017 -0.00011 -0.00113 -0.00124 1.89029 A29 1.89949 -0.00023 -0.00022 -0.00023 -0.00045 1.89904 A30 1.89628 -0.00030 -0.00020 -0.00055 -0.00075 1.89553 A31 1.86454 0.00674 0.00056 0.02315 0.02370 1.88825 A32 1.74494 0.00463 0.00024 0.02626 0.02650 1.77144 A33 1.94896 0.00550 0.00085 0.01725 0.01810 1.96706 D1 -0.97900 -0.00004 -0.00031 0.00989 0.00958 -0.96941 D2 1.18870 -0.00007 0.00018 0.00781 0.00799 1.19669 D3 -3.07278 0.00051 0.00018 0.01683 0.01701 -3.05576 D4 -3.08888 -0.00013 -0.00047 0.00900 0.00853 -3.08035 D5 -0.92118 -0.00017 0.00002 0.00691 0.00693 -0.91425 D6 1.10053 0.00041 0.00002 0.01594 0.01596 1.11649 D7 1.09138 -0.00019 -0.00034 0.00759 0.00725 1.09863 D8 -3.02411 -0.00022 0.00015 0.00551 0.00565 -3.01845 D9 -1.00240 0.00036 0.00015 0.01453 0.01468 -0.98772 D10 3.04754 -0.00025 -0.00183 0.00687 0.00504 3.05258 D11 1.00954 0.00043 -0.00126 0.01445 0.01319 1.02274 D12 -1.09821 -0.00008 -0.00171 0.01064 0.00895 -1.08926 D13 -1.06621 -0.00022 -0.00129 0.00403 0.00274 -1.06347 D14 -3.10420 0.00046 -0.00072 0.01161 0.01088 -3.09332 D15 1.07123 -0.00004 -0.00117 0.00780 0.00664 1.07787 D16 0.93678 -0.00040 -0.00193 0.00160 -0.00033 0.93644 D17 -1.10122 0.00027 -0.00136 0.00919 0.00782 -1.09340 D18 3.07422 -0.00023 -0.00181 0.00537 0.00357 3.07779 D19 1.23995 -0.00024 0.00015 -0.00119 -0.00103 1.23892 D20 -0.87615 0.00015 0.00032 0.00455 0.00486 -0.87129 D21 -2.90435 0.00026 0.00062 0.00470 0.00532 -2.89903 D22 0.91146 0.00022 -0.00068 0.00670 0.00603 0.91749 D23 3.12088 -0.00034 -0.00059 -0.00654 -0.00712 3.11375 D24 -1.11290 -0.00032 -0.00072 -0.00054 -0.00126 -1.11415 D25 3.04677 0.00072 -0.00055 0.01266 0.01210 3.05887 D26 -1.02700 0.00016 -0.00046 -0.00059 -0.00105 -1.02805 D27 1.02241 0.00018 -0.00059 0.00541 0.00482 1.02723 D28 -1.20968 0.00012 -0.00103 0.00566 0.00462 -1.20507 D29 0.99973 -0.00044 -0.00094 -0.00759 -0.00853 0.99120 D30 3.04915 -0.00042 -0.00107 -0.00159 -0.00267 3.04648 D31 1.00053 0.00042 -0.00001 0.00664 0.00663 1.00716 D32 -1.08500 0.00050 -0.00014 0.00860 0.00845 -1.07655 D33 3.10780 0.00045 -0.00005 0.00737 0.00731 3.11510 D34 -3.06977 -0.00007 0.00028 -0.00447 -0.00418 -3.07395 D35 1.12788 0.00001 0.00015 -0.00251 -0.00235 1.12552 D36 -0.96251 -0.00004 0.00023 -0.00374 -0.00350 -0.96601 D37 -1.07690 -0.00046 -0.00011 -0.00401 -0.00412 -1.08102 D38 3.12075 -0.00037 -0.00025 -0.00205 -0.00229 3.11846 D39 1.03037 -0.00043 -0.00016 -0.00328 -0.00344 1.02693 D40 1.63893 0.00029 0.00162 -0.00508 -0.00346 1.63546 D41 -0.45670 -0.00026 0.00138 -0.00856 -0.00719 -0.46389 D42 -2.52133 0.00004 0.00177 -0.00330 -0.00152 -2.52285 D43 -2.04455 0.00016 -0.00618 0.06107 0.05489 -1.98965 Item Value Threshold Converged? Maximum Force 0.006737 0.000450 NO RMS Force 0.001298 0.000300 NO Maximum Displacement 0.077711 0.001800 NO RMS Displacement 0.018028 0.001200 NO Predicted change in Energy=-3.270198D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.450918 1.154064 1.785340 2 6 0 -1.245316 0.486273 1.458708 3 1 0 -1.297178 -0.365509 2.137836 4 1 0 -2.179524 1.040117 1.513105 5 6 0 -0.997799 0.022907 0.037512 6 1 0 -0.885924 0.884361 -0.622309 7 6 0 0.199832 -0.906840 -0.114757 8 1 0 0.243301 -1.257017 -1.146398 9 1 0 0.043700 -1.784351 0.516315 10 6 0 1.545975 -0.310127 0.255796 11 1 0 1.530928 0.129803 1.250094 12 6 0 2.679216 -1.300714 0.116351 13 1 0 2.729898 -1.685879 -0.900900 14 1 0 2.516962 -2.138709 0.791450 15 1 0 3.630758 -0.835727 0.362955 16 8 0 -2.081617 -0.764149 -0.456075 17 8 0 -3.197366 0.098467 -0.669246 18 1 0 -3.818111 -0.225899 -0.012847 19 8 0 1.854703 0.791047 -0.653596 20 8 0 1.484342 1.945903 -0.186813 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.087980 0.000000 3 H 1.774687 1.090614 0.000000 4 H 1.753617 1.087404 1.773304 0.000000 5 C 2.152557 1.515181 2.156817 2.146757 0.000000 6 H 2.461451 2.149015 3.057728 2.501530 1.090862 7 C 2.877702 2.550492 2.758306 3.478780 1.523789 8 H 3.858800 3.470103 3.735513 4.268473 2.140134 9 H 3.238728 2.775861 2.537794 3.730139 2.140130 10 C 2.910489 3.142063 3.410083 4.157323 2.574752 11 H 2.294191 2.806799 3.005263 3.829530 2.806464 12 C 4.313838 4.516325 4.557710 5.571155 3.908788 13 H 5.039718 5.107673 5.214848 6.112357 4.206696 14 H 4.542960 4.635785 4.416408 5.716879 4.194586 15 H 4.758417 5.169570 5.258884 6.212971 4.718761 16 O 3.370855 2.435026 2.739094 2.672570 1.427497 17 O 3.831743 2.913604 3.421359 2.585607 2.311561 18 H 4.059035 3.048269 3.316630 2.572216 2.831714 19 O 3.375808 3.763619 4.366242 4.586024 3.033881 20 O 2.874304 3.505608 4.299241 4.139333 3.147897 6 7 8 9 10 6 H 0.000000 7 C 2.155196 0.000000 8 H 2.476957 1.090319 0.000000 9 H 3.046750 1.092088 1.755716 0.000000 10 C 2.848157 1.518380 2.135348 2.120858 0.000000 11 H 3.149035 2.170083 3.053592 2.532639 1.087379 12 C 4.246220 2.521090 2.744108 2.709210 1.511602 13 H 4.444987 2.761551 2.535224 3.038726 2.152281 14 H 4.766266 2.776294 3.114831 2.513622 2.138563 15 H 4.932531 3.464754 3.732358 3.713541 2.152686 16 O 2.043257 2.311248 2.474814 2.550163 3.724557 17 O 2.441843 3.585952 3.728699 3.931294 4.849942 18 H 3.194033 4.076510 4.340877 4.197902 5.371470 19 O 2.742393 2.431412 2.652175 3.358734 1.461126 20 O 2.633380 3.129424 3.566466 4.060127 2.299863 11 12 13 14 15 11 H 0.000000 12 C 2.156459 0.000000 13 H 3.059576 1.088908 0.000000 14 H 2.515703 1.088265 1.764780 0.000000 15 H 2.475591 1.087409 1.769643 1.766893 0.000000 16 O 4.093976 4.825049 4.919160 4.959099 5.771236 17 O 5.103098 6.091723 6.194354 6.308101 6.968604 18 H 5.507610 6.586895 6.767319 6.666251 7.483233 19 O 2.041105 2.376573 2.638615 3.333198 2.614219 20 O 2.316266 3.472773 3.905275 4.325200 3.556235 16 17 18 19 20 16 O 0.000000 17 O 1.426340 0.000000 18 H 1.871250 0.959895 0.000000 19 O 4.237011 5.099344 5.798755 0.000000 20 O 4.486975 5.056101 5.732626 1.299518 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.426123 1.223613 1.741930 2 6 0 -1.226205 0.549002 1.444492 3 1 0 -1.276456 -0.279003 2.152532 4 1 0 -2.157389 1.108908 1.487497 5 6 0 -0.992374 0.036518 0.037916 6 1 0 -0.881911 0.874551 -0.651635 7 6 0 0.199700 -0.903669 -0.092242 8 1 0 0.233177 -1.288830 -1.111715 9 1 0 0.044676 -1.758510 0.569477 10 6 0 1.551535 -0.301289 0.247109 11 1 0 1.546586 0.172168 1.225990 12 6 0 2.679046 -1.301533 0.132346 13 1 0 2.719693 -1.721208 -0.871616 14 1 0 2.518440 -2.115357 0.836772 15 1 0 3.634685 -0.833084 0.355438 16 8 0 -2.083768 -0.761541 -0.420023 17 8 0 -3.197242 0.098766 -0.653457 18 1 0 -3.814115 -0.200135 0.018498 19 8 0 1.857913 0.766904 -0.701566 20 8 0 1.496662 1.938710 -0.271316 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6700331 0.8697366 0.7759318 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 494.9779836282 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 = 494.9658214210 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: "24-hp-rs-r008.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 0.003674 0.000735 0.003589 Ang= 0.59 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5024 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.864754862 A.U. after 15 cycles NFock= 15 Conv=0.49D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000469454 0.000477413 0.000296293 2 6 0.000364986 -0.000124005 0.000087545 3 1 -0.000069413 -0.000423192 0.000529755 4 1 -0.000635708 0.000448782 0.000135866 5 6 -0.000320364 0.000141858 -0.000402225 6 1 0.000313993 0.000822919 -0.000362952 7 6 -0.000489769 0.000155630 -0.000009891 8 1 -0.000072653 -0.000303187 -0.000659823 9 1 -0.000034128 -0.000566212 0.000317096 10 6 -0.000260313 0.000990722 -0.000195613 11 1 -0.000115031 0.000335601 0.000900891 12 6 0.000045296 -0.000191328 -0.000215836 13 1 0.000190046 -0.000321279 -0.000607331 14 1 -0.000044050 -0.000485902 0.000369499 15 1 0.000570608 0.000222772 0.000096568 16 8 -0.001193681 -0.000058115 -0.000529232 17 8 0.002538300 -0.000120031 -0.001343316 18 1 -0.001108213 -0.000655683 0.001580603 19 8 0.000381209 -0.001062551 -0.000401274 20 8 -0.000530568 0.000715787 0.000413377 ------------------------------------------------------------------- Cartesian Forces: Max 0.002538300 RMS 0.000633723 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002020012 RMS 0.000445832 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= -3.04D-04 DEPred=-3.27D-04 R= 9.29D-01 TightC=F SS= 1.41D+00 RLast= 8.94D-02 DXNew= 8.4853D-01 2.6834D-01 Trust test= 9.29D-01 RLast= 8.94D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00288 0.00370 0.00425 0.00458 0.00478 Eigenvalues --- 0.00652 0.01130 0.03264 0.03967 0.04042 Eigenvalues --- 0.04790 0.04979 0.05042 0.05606 0.05629 Eigenvalues --- 0.05732 0.05775 0.07686 0.07769 0.08781 Eigenvalues --- 0.12562 0.15743 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16022 0.16048 0.16522 0.16937 Eigenvalues --- 0.19259 0.19534 0.22626 0.24551 0.25283 Eigenvalues --- 0.29170 0.29763 0.29880 0.30410 0.33857 Eigenvalues --- 0.33975 0.34058 0.34141 0.34176 0.34192 Eigenvalues --- 0.34263 0.34315 0.34438 0.35110 0.36073 Eigenvalues --- 0.38695 0.40532 0.54099 0.59837 RFO step: Lambda=-9.35131187D-05 EMin= 2.87763250D-03 Quartic linear search produced a step of -0.06054. Iteration 1 RMS(Cart)= 0.01802223 RMS(Int)= 0.00063310 Iteration 2 RMS(Cart)= 0.00059995 RMS(Int)= 0.00000106 Iteration 3 RMS(Cart)= 0.00000078 RMS(Int)= 0.00000094 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05598 0.00072 0.00019 0.00134 0.00153 2.05751 R2 2.06096 0.00066 0.00009 0.00153 0.00162 2.06258 R3 2.05490 0.00078 0.00011 0.00176 0.00187 2.05676 R4 2.86328 0.00108 -0.00015 0.00392 0.00377 2.86704 R5 2.06143 0.00090 0.00008 0.00220 0.00228 2.06371 R6 2.87954 0.00003 -0.00018 0.00075 0.00057 2.88011 R7 2.69758 0.00038 0.00024 0.00013 0.00037 2.69794 R8 2.06041 0.00072 0.00009 0.00165 0.00175 2.06215 R9 2.06375 0.00064 0.00011 0.00142 0.00152 2.06527 R10 2.86932 0.00038 -0.00025 0.00209 0.00184 2.87117 R11 2.05485 0.00096 0.00011 0.00221 0.00232 2.05717 R12 2.85651 0.00111 0.00001 0.00343 0.00344 2.85995 R13 2.76113 -0.00030 0.00031 -0.00181 -0.00150 2.75962 R14 2.05774 0.00069 0.00010 0.00155 0.00165 2.05939 R15 2.05652 0.00061 0.00013 0.00124 0.00137 2.05789 R16 2.05491 0.00062 0.00010 0.00134 0.00144 2.05635 R17 2.69539 -0.00162 0.00089 -0.00706 -0.00617 2.68922 R18 1.81394 0.00202 0.00026 0.00273 0.00298 1.81692 R19 2.45573 0.00094 0.00063 -0.00070 -0.00007 2.45566 A1 1.90408 -0.00012 -0.00003 -0.00044 -0.00047 1.90361 A2 1.87513 -0.00012 0.00024 -0.00186 -0.00162 1.87351 A3 1.92840 0.00008 -0.00008 0.00068 0.00060 1.92900 A4 1.90264 -0.00013 0.00000 -0.00063 -0.00063 1.90201 A5 1.93157 0.00019 0.00005 0.00110 0.00114 1.93271 A6 1.92093 0.00009 -0.00017 0.00104 0.00087 1.92180 A7 1.92047 -0.00019 0.00014 -0.00127 -0.00114 1.91934 A8 1.99184 -0.00001 -0.00013 -0.00075 -0.00088 1.99096 A9 1.94863 0.00042 -0.00002 0.00222 0.00220 1.95083 A10 1.91855 0.00012 0.00006 -0.00040 -0.00034 1.91822 A11 1.87982 0.00019 0.00029 0.00260 0.00289 1.88271 A12 1.79853 -0.00051 -0.00035 -0.00218 -0.00253 1.79600 A13 1.89848 0.00009 0.00005 -0.00032 -0.00026 1.89821 A14 1.89670 0.00032 0.00037 0.00040 0.00078 1.89747 A15 2.01820 -0.00071 -0.00094 0.00016 -0.00078 2.01743 A16 1.86962 -0.00014 0.00022 -0.00099 -0.00076 1.86885 A17 1.89841 0.00035 0.00029 0.00076 0.00106 1.89946 A18 1.87706 0.00011 0.00008 -0.00013 -0.00005 1.87701 A19 1.94968 -0.00008 0.00013 -0.00120 -0.00107 1.94861 A20 1.96557 0.00010 0.00021 -0.00044 -0.00022 1.96535 A21 1.90881 -0.00024 -0.00059 -0.00008 -0.00067 1.90814 A22 1.93891 0.00007 0.00039 0.00044 0.00082 1.93973 A23 1.84121 0.00007 -0.00013 0.00097 0.00085 1.84205 A24 1.85257 0.00008 -0.00008 0.00049 0.00041 1.85298 A25 1.93143 0.00024 0.00006 0.00126 0.00132 1.93276 A26 1.91306 0.00003 -0.00003 0.00028 0.00025 1.91331 A27 1.93358 0.00002 -0.00017 0.00060 0.00043 1.93401 A28 1.89029 -0.00010 0.00008 -0.00065 -0.00057 1.88972 A29 1.89904 -0.00014 0.00003 -0.00097 -0.00095 1.89809 A30 1.89553 -0.00004 0.00005 -0.00059 -0.00055 1.89498 A31 1.88825 -0.00061 -0.00143 0.00271 0.00127 1.88952 A32 1.77144 -0.00031 -0.00160 0.00371 0.00211 1.77355 A33 1.96706 -0.00051 -0.00110 0.00191 0.00082 1.96787 D1 -0.96941 0.00014 -0.00058 0.00348 0.00290 -0.96652 D2 1.19669 0.00014 -0.00048 0.00138 0.00090 1.19759 D3 -3.05576 -0.00023 -0.00103 -0.00036 -0.00139 -3.05716 D4 -3.08035 0.00012 -0.00052 0.00286 0.00234 -3.07801 D5 -0.91425 0.00012 -0.00042 0.00076 0.00034 -0.91390 D6 1.11649 -0.00026 -0.00097 -0.00099 -0.00195 1.11453 D7 1.09863 0.00010 -0.00044 0.00225 0.00181 1.10044 D8 -3.01845 0.00010 -0.00034 0.00016 -0.00018 -3.01864 D9 -0.98772 -0.00028 -0.00089 -0.00159 -0.00248 -0.99020 D10 3.05258 0.00015 -0.00031 0.01266 0.01236 3.06494 D11 1.02274 0.00010 -0.00080 0.01378 0.01299 1.03572 D12 -1.08926 0.00018 -0.00054 0.01353 0.01299 -1.07627 D13 -1.06347 -0.00001 -0.00017 0.01010 0.00993 -1.05354 D14 -3.09332 -0.00007 -0.00066 0.01122 0.01056 -3.08275 D15 1.07787 0.00002 -0.00040 0.01097 0.01057 1.08844 D16 0.93644 -0.00001 0.00002 0.01180 0.01182 0.94827 D17 -1.09340 -0.00007 -0.00047 0.01292 0.01245 -1.08095 D18 3.07779 0.00002 -0.00022 0.01267 0.01245 3.09024 D19 1.23892 0.00010 0.00006 0.00264 0.00271 1.24163 D20 -0.87129 -0.00004 -0.00029 0.00117 0.00087 -0.87042 D21 -2.89903 -0.00001 -0.00032 0.00157 0.00125 -2.89778 D22 0.91749 0.00002 -0.00036 0.01149 0.01113 0.92862 D23 3.11375 0.00012 0.00043 0.01077 0.01120 3.12495 D24 -1.11415 0.00013 0.00008 0.01106 0.01113 -1.10302 D25 3.05887 -0.00008 -0.00073 0.01179 0.01106 3.06993 D26 -1.02805 0.00002 0.00006 0.01107 0.01113 -1.01692 D27 1.02723 0.00002 -0.00029 0.01136 0.01107 1.03829 D28 -1.20507 -0.00001 -0.00028 0.01096 0.01068 -1.19439 D29 0.99120 0.00009 0.00052 0.01023 0.01075 1.00195 D30 3.04648 0.00009 0.00016 0.01052 0.01069 3.05717 D31 1.00716 -0.00006 -0.00040 0.00006 -0.00034 1.00682 D32 -1.07655 -0.00009 -0.00051 -0.00010 -0.00061 -1.07716 D33 3.11510 -0.00007 -0.00044 0.00008 -0.00037 3.11474 D34 -3.07395 -0.00004 0.00025 -0.00154 -0.00129 -3.07524 D35 1.12552 -0.00007 0.00014 -0.00170 -0.00156 1.12396 D36 -0.96601 -0.00004 0.00021 -0.00152 -0.00131 -0.96732 D37 -1.08102 0.00013 0.00025 0.00009 0.00034 -1.08067 D38 3.11846 0.00009 0.00014 -0.00007 0.00007 3.11853 D39 1.02693 0.00012 0.00021 0.00011 0.00032 1.02724 D40 1.63546 -0.00023 0.00021 -0.02373 -0.02352 1.61194 D41 -0.46389 -0.00005 0.00044 -0.02282 -0.02239 -0.48627 D42 -2.52285 -0.00020 0.00009 -0.02401 -0.02392 -2.54676 D43 -1.98965 0.00040 -0.00332 0.08131 0.07799 -1.91167 Item Value Threshold Converged? Maximum Force 0.002020 0.000450 NO RMS Force 0.000446 0.000300 NO Maximum Displacement 0.076003 0.001800 NO RMS Displacement 0.018061 0.001200 NO Predicted change in Energy=-4.886874D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.449332 1.165775 1.769130 2 6 0 -1.243816 0.493593 1.449090 3 1 0 -1.293262 -0.352819 2.136439 4 1 0 -2.178946 1.047928 1.502402 5 6 0 -0.999044 0.018830 0.029054 6 1 0 -0.887461 0.876969 -0.637099 7 6 0 0.199414 -0.911242 -0.117635 8 1 0 0.248592 -1.260060 -1.150458 9 1 0 0.039684 -1.790896 0.510945 10 6 0 1.543780 -0.314351 0.262951 11 1 0 1.524168 0.114013 1.263546 12 6 0 2.681568 -1.301098 0.113903 13 1 0 2.736346 -1.675437 -0.908100 14 1 0 2.520895 -2.147863 0.779536 15 1 0 3.632182 -0.836255 0.367622 16 8 0 -2.080732 -0.775818 -0.457552 17 8 0 -3.197230 0.078341 -0.678876 18 1 0 -3.790930 -0.192147 0.027372 19 8 0 1.849914 0.797620 -0.632798 20 8 0 1.450070 1.942941 -0.166951 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088787 0.000000 3 H 1.775742 1.091470 0.000000 4 H 1.754023 1.088392 1.774410 0.000000 5 C 2.155350 1.517174 2.160037 2.149876 0.000000 6 H 2.462784 2.150848 3.060974 2.504920 1.092068 7 C 2.880061 2.551686 2.760573 3.481302 1.524091 8 H 3.859504 3.472784 3.742204 4.272870 2.140888 9 H 3.250241 2.783231 2.546967 3.736874 2.141561 10 C 2.903764 3.135345 3.400036 4.153400 2.575204 11 H 2.292711 2.800043 2.986266 3.826526 2.810628 12 C 4.315991 4.517995 4.559513 5.574088 3.911051 13 H 5.038710 5.109083 5.220754 6.114518 4.207367 14 H 4.558700 4.647434 4.428449 5.729234 4.200923 15 H 4.757216 5.168503 5.255703 6.213459 4.721658 16 O 3.374813 2.438671 2.743688 2.679014 1.427690 17 O 3.837472 2.918304 3.425929 2.595183 2.310135 18 H 4.005490 2.996550 3.272969 2.512368 2.799846 19 O 3.345345 3.741371 4.344161 4.566558 3.026735 20 O 2.821370 3.459656 4.254643 4.093598 3.120703 6 7 8 9 10 6 H 0.000000 7 C 2.156116 0.000000 8 H 2.474075 1.091245 0.000000 9 H 3.048787 1.092894 1.756613 0.000000 10 C 2.853115 1.519356 2.137663 2.122261 0.000000 11 H 3.163938 2.171124 3.056564 2.529580 1.088609 12 C 4.248053 2.523229 2.742201 2.716081 1.513422 13 H 4.440743 2.764932 2.533810 3.049427 2.155488 14 H 4.772144 2.779104 3.110696 2.521106 2.140883 15 H 4.936777 3.467707 3.732674 3.719935 2.155171 16 O 2.046421 2.309318 2.477975 2.542545 3.724133 17 O 2.444296 3.582102 3.726580 3.922669 4.849579 18 H 3.164595 4.057213 4.341136 4.178929 5.341308 19 O 2.738529 2.430998 2.658242 3.359389 1.460330 20 O 2.611779 3.116557 3.559501 4.048490 2.299775 11 12 13 14 15 11 H 0.000000 12 C 2.159582 0.000000 13 H 3.063911 1.089780 0.000000 14 H 2.518693 1.088987 1.765707 0.000000 15 H 2.479801 1.088172 1.770371 1.767751 0.000000 16 O 4.092588 4.825141 4.921031 4.958615 5.772517 17 O 5.105474 6.090289 6.191575 6.307131 6.969398 18 H 5.465540 6.567381 6.758742 6.650543 7.458769 19 O 2.041947 2.377778 2.641508 3.334782 2.616652 20 O 2.323099 3.481272 3.911070 4.333264 3.573697 16 17 18 19 20 16 O 0.000000 17 O 1.423074 0.000000 18 H 1.870990 0.961473 0.000000 19 O 4.237499 5.098348 5.764945 0.000000 20 O 4.465721 5.033508 5.662548 1.299480 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.414835 1.266591 1.703908 2 6 0 -1.215879 0.582858 1.427692 3 1 0 -1.260737 -0.227327 2.157688 4 1 0 -2.147970 1.143672 1.463635 5 6 0 -0.989957 0.035457 0.030864 6 1 0 -0.882666 0.858131 -0.679282 7 6 0 0.202753 -0.906610 -0.082298 8 1 0 0.238217 -1.307635 -1.096565 9 1 0 0.046783 -1.752447 0.591980 10 6 0 1.554036 -0.297640 0.251815 11 1 0 1.548088 0.181050 1.229512 12 6 0 2.685814 -1.296137 0.139882 13 1 0 2.726897 -1.722128 -0.862348 14 1 0 2.529478 -2.107242 0.849503 15 1 0 3.641316 -0.823590 0.358587 16 8 0 -2.080672 -0.777657 -0.402130 17 8 0 -3.196109 0.069523 -0.653576 18 1 0 -3.782530 -0.161911 0.072357 19 8 0 1.854210 0.765947 -0.702775 20 8 0 1.464741 1.935346 -0.291108 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6730069 0.8738657 0.7777484 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 495.3430029445 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 = 495.3307982186 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.11D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-r008.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999971 0.007381 -0.000762 -0.001702 Ang= 0.87 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) = -497.864800230 A.U. after 15 cycles NFock= 15 Conv=0.38D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000039160 0.000096122 -0.000083588 2 6 0.000029255 -0.000306274 -0.000095619 3 1 -0.000055832 -0.000082051 0.000096020 4 1 -0.000179415 0.000210266 0.000104749 5 6 0.000496035 0.000210684 -0.000055667 6 1 -0.000086287 0.000041664 0.000057946 7 6 0.000046498 -0.000049991 0.000042485 8 1 -0.000040656 -0.000037222 -0.000083327 9 1 -0.000004981 -0.000081151 0.000097488 10 6 -0.000297566 0.000331731 0.000153417 11 1 0.000021332 -0.000068425 0.000208679 12 6 -0.000074825 0.000126530 -0.000183111 13 1 -0.000003921 -0.000001124 -0.000092759 14 1 -0.000070995 -0.000057210 0.000098616 15 1 0.000098915 0.000083789 0.000030808 16 8 -0.000159866 0.000081863 -0.000052527 17 8 0.000344940 -0.000069006 -0.000334107 18 1 -0.000546686 -0.000103610 0.000354982 19 8 0.000853619 -0.000972154 -0.000785094 20 8 -0.000408722 0.000645571 0.000520610 ------------------------------------------------------------------- Cartesian Forces: Max 0.000972154 RMS 0.000282488 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000883316 RMS 0.000178633 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= -4.54D-05 DEPred=-4.89D-05 R= 9.28D-01 TightC=F SS= 1.41D+00 RLast= 1.01D-01 DXNew= 8.4853D-01 3.0382D-01 Trust test= 9.28D-01 RLast= 1.01D-01 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00293 0.00379 0.00427 0.00458 0.00556 Eigenvalues --- 0.00629 0.01130 0.03267 0.03980 0.04073 Eigenvalues --- 0.04768 0.04978 0.05028 0.05594 0.05621 Eigenvalues --- 0.05712 0.05769 0.07716 0.07798 0.08774 Eigenvalues --- 0.12541 0.15038 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16033 0.16109 0.16533 0.17119 Eigenvalues --- 0.19261 0.19515 0.22795 0.23391 0.26483 Eigenvalues --- 0.29166 0.29716 0.29873 0.31371 0.33841 Eigenvalues --- 0.33954 0.34046 0.34141 0.34175 0.34191 Eigenvalues --- 0.34263 0.34302 0.34446 0.34798 0.35444 Eigenvalues --- 0.38522 0.40995 0.52252 0.59603 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-5.72554101D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.92412 0.07588 Iteration 1 RMS(Cart)= 0.00439830 RMS(Int)= 0.00002111 Iteration 2 RMS(Cart)= 0.00002191 RMS(Int)= 0.00000044 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05751 0.00006 -0.00012 0.00044 0.00033 2.05784 R2 2.06258 0.00013 -0.00012 0.00061 0.00049 2.06306 R3 2.05676 0.00027 -0.00014 0.00102 0.00088 2.05764 R4 2.86704 0.00002 -0.00029 0.00065 0.00036 2.86741 R5 2.06371 -0.00001 -0.00017 0.00038 0.00021 2.06392 R6 2.88011 0.00014 -0.00004 0.00035 0.00031 2.88042 R7 2.69794 0.00034 -0.00003 0.00075 0.00072 2.69866 R8 2.06215 0.00009 -0.00013 0.00054 0.00040 2.06256 R9 2.06527 0.00012 -0.00012 0.00058 0.00047 2.06574 R10 2.87117 0.00013 -0.00014 0.00056 0.00042 2.87159 R11 2.05717 0.00016 -0.00018 0.00086 0.00068 2.05786 R12 2.85995 -0.00012 -0.00026 0.00018 -0.00008 2.85988 R13 2.75962 0.00001 0.00011 -0.00037 -0.00026 2.75936 R14 2.05939 0.00009 -0.00013 0.00051 0.00039 2.05977 R15 2.05789 0.00011 -0.00010 0.00053 0.00042 2.05831 R16 2.05635 0.00013 -0.00011 0.00058 0.00047 2.05681 R17 2.68922 0.00005 0.00047 -0.00118 -0.00071 2.68851 R18 1.81692 0.00063 -0.00023 0.00158 0.00135 1.81827 R19 2.45566 0.00088 0.00001 0.00121 0.00122 2.45688 A1 1.90361 0.00007 0.00004 0.00037 0.00041 1.90402 A2 1.87351 -0.00006 0.00012 -0.00099 -0.00087 1.87264 A3 1.92900 -0.00016 -0.00005 -0.00100 -0.00105 1.92795 A4 1.90201 -0.00007 0.00005 -0.00015 -0.00010 1.90191 A5 1.93271 0.00006 -0.00009 0.00075 0.00067 1.93338 A6 1.92180 0.00016 -0.00007 0.00096 0.00090 1.92270 A7 1.91934 -0.00004 0.00009 -0.00017 -0.00008 1.91926 A8 1.99096 0.00003 0.00007 -0.00027 -0.00021 1.99076 A9 1.95083 -0.00002 -0.00017 -0.00019 -0.00036 1.95047 A10 1.91822 0.00008 0.00003 0.00114 0.00117 1.91939 A11 1.88271 0.00003 -0.00022 0.00086 0.00064 1.88335 A12 1.79600 -0.00008 0.00019 -0.00134 -0.00115 1.79485 A13 1.89821 -0.00008 0.00002 -0.00009 -0.00007 1.89815 A14 1.89747 -0.00009 -0.00006 -0.00044 -0.00050 1.89697 A15 2.01743 0.00027 0.00006 0.00073 0.00079 2.01821 A16 1.86885 0.00004 0.00006 -0.00019 -0.00013 1.86872 A17 1.89946 -0.00006 -0.00008 0.00048 0.00040 1.89987 A18 1.87701 -0.00009 0.00000 -0.00056 -0.00056 1.87646 A19 1.94861 -0.00005 0.00008 0.00003 0.00011 1.94872 A20 1.96535 -0.00005 0.00002 -0.00083 -0.00081 1.96454 A21 1.90814 0.00028 0.00005 0.00117 0.00122 1.90936 A22 1.93973 0.00005 -0.00006 -0.00006 -0.00012 1.93961 A23 1.84205 0.00009 -0.00006 0.00192 0.00186 1.84391 A24 1.85298 -0.00033 -0.00003 -0.00212 -0.00215 1.85083 A25 1.93276 -0.00001 -0.00010 0.00019 0.00009 1.93284 A26 1.91331 -0.00008 -0.00002 -0.00044 -0.00046 1.91285 A27 1.93401 -0.00003 -0.00003 -0.00015 -0.00018 1.93383 A28 1.88972 0.00006 0.00004 0.00028 0.00033 1.89005 A29 1.89809 0.00002 0.00007 -0.00003 0.00004 1.89813 A30 1.89498 0.00005 0.00004 0.00016 0.00020 1.89519 A31 1.88952 0.00056 -0.00010 0.00189 0.00180 1.89132 A32 1.77355 0.00034 -0.00016 0.00197 0.00181 1.77536 A33 1.96787 -0.00068 -0.00006 -0.00259 -0.00265 1.96522 D1 -0.96652 -0.00001 -0.00022 -0.00103 -0.00125 -0.96777 D2 1.19759 0.00008 -0.00007 0.00015 0.00008 1.19767 D3 -3.05716 -0.00001 0.00011 -0.00187 -0.00177 -3.05893 D4 -3.07801 -0.00003 -0.00018 -0.00133 -0.00151 -3.07952 D5 -0.91390 0.00007 -0.00003 -0.00015 -0.00017 -0.91408 D6 1.11453 -0.00002 0.00015 -0.00218 -0.00203 1.11250 D7 1.10044 -0.00008 -0.00014 -0.00227 -0.00241 1.09804 D8 -3.01864 0.00001 0.00001 -0.00109 -0.00107 -3.01971 D9 -0.99020 -0.00008 0.00019 -0.00311 -0.00293 -0.99312 D10 3.06494 -0.00007 -0.00094 -0.00211 -0.00305 3.06189 D11 1.03572 -0.00003 -0.00099 -0.00160 -0.00258 1.03314 D12 -1.07627 -0.00002 -0.00099 -0.00103 -0.00201 -1.07828 D13 -1.05354 -0.00005 -0.00075 -0.00163 -0.00238 -1.05592 D14 -3.08275 0.00000 -0.00080 -0.00112 -0.00192 -3.08467 D15 1.08844 0.00001 -0.00080 -0.00055 -0.00135 1.08709 D16 0.94827 -0.00002 -0.00090 -0.00084 -0.00174 0.94652 D17 -1.08095 0.00003 -0.00094 -0.00033 -0.00128 -1.08223 D18 3.09024 0.00003 -0.00095 0.00024 -0.00071 3.08953 D19 1.24163 -0.00001 -0.00021 0.00052 0.00031 1.24194 D20 -0.87042 0.00003 -0.00007 0.00027 0.00021 -0.87021 D21 -2.89778 -0.00003 -0.00009 -0.00074 -0.00084 -2.89862 D22 0.92862 0.00005 -0.00084 -0.00116 -0.00200 0.92661 D23 3.12495 0.00005 -0.00085 -0.00187 -0.00272 3.12223 D24 -1.10302 -0.00020 -0.00084 -0.00426 -0.00510 -1.10812 D25 3.06993 0.00009 -0.00084 -0.00038 -0.00122 3.06871 D26 -1.01692 0.00008 -0.00084 -0.00109 -0.00193 -1.01885 D27 1.03829 -0.00017 -0.00084 -0.00348 -0.00432 1.03398 D28 -1.19439 0.00006 -0.00081 -0.00065 -0.00146 -1.19585 D29 1.00195 0.00006 -0.00082 -0.00136 -0.00218 0.99977 D30 3.05717 -0.00019 -0.00081 -0.00375 -0.00456 3.05261 D31 1.00682 0.00006 0.00003 0.00034 0.00036 1.00719 D32 -1.07716 0.00005 0.00005 0.00015 0.00020 -1.07697 D33 3.11474 0.00006 0.00003 0.00032 0.00035 3.11509 D34 -3.07524 0.00000 0.00010 -0.00031 -0.00022 -3.07546 D35 1.12396 -0.00001 0.00012 -0.00050 -0.00039 1.12358 D36 -0.96732 0.00000 0.00010 -0.00033 -0.00023 -0.96755 D37 -1.08067 -0.00005 -0.00003 0.00074 0.00072 -1.07996 D38 3.11853 -0.00006 -0.00001 0.00056 0.00055 3.11908 D39 1.02724 -0.00005 -0.00002 0.00073 0.00070 1.02795 D40 1.61194 0.00004 0.00178 -0.00860 -0.00682 1.60512 D41 -0.48627 -0.00010 0.00170 -0.01035 -0.00866 -0.49493 D42 -2.54676 -0.00005 0.00182 -0.01020 -0.00838 -2.55515 D43 -1.91167 -0.00014 -0.00592 -0.00699 -0.01290 -1.92457 Item Value Threshold Converged? Maximum Force 0.000883 0.000450 NO RMS Force 0.000179 0.000300 YES Maximum Displacement 0.020124 0.001800 NO RMS Displacement 0.004399 0.001200 NO Predicted change in Energy=-7.071575D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.448824 1.164140 1.772954 2 6 0 -1.243914 0.493005 1.451640 3 1 0 -1.294301 -0.355003 2.137359 4 1 0 -2.178629 1.048778 1.506686 5 6 0 -0.998448 0.021952 0.030283 6 1 0 -0.887583 0.881993 -0.633715 7 6 0 0.199998 -0.908155 -0.117952 8 1 0 0.247968 -1.256806 -1.151114 9 1 0 0.040272 -1.788151 0.510580 10 6 0 1.545329 -0.312685 0.262345 11 1 0 1.526351 0.116552 1.262971 12 6 0 2.680870 -1.302147 0.114573 13 1 0 2.735198 -1.677678 -0.907234 14 1 0 2.517675 -2.147810 0.781357 15 1 0 3.632591 -0.838971 0.368248 16 8 0 -2.079530 -0.773233 -0.457907 17 8 0 -3.198164 0.077789 -0.678101 18 1 0 -3.797673 -0.202796 0.020232 19 8 0 1.856416 0.795738 -0.635868 20 8 0 1.450260 1.941510 -0.174816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088960 0.000000 3 H 1.776350 1.091726 0.000000 4 H 1.753977 1.088856 1.774933 0.000000 5 C 2.154897 1.517366 2.160877 2.151038 0.000000 6 H 2.462554 2.151044 3.061769 2.505182 1.092180 7 C 2.879392 2.551812 2.761400 3.482371 1.524253 8 H 3.859621 3.473021 3.742445 4.274108 2.141139 9 H 3.247895 2.781797 2.545860 3.736833 2.141518 10 C 2.905098 3.137425 3.403082 4.155699 2.576167 11 H 2.293215 2.802085 2.990484 3.828227 2.811242 12 C 4.315991 4.518212 4.559685 5.574905 3.911231 13 H 5.039576 5.109743 5.220716 6.116067 4.208063 14 H 4.555479 4.644645 4.425387 5.727089 4.199416 15 H 4.758529 5.169932 5.257209 6.215298 4.722493 16 O 3.374813 2.438849 2.743521 2.681263 1.428071 17 O 3.840143 2.920153 3.426195 2.599147 2.311639 18 H 4.019371 3.009112 3.282113 2.529286 2.808250 19 O 3.354441 3.749851 4.352242 4.575604 3.031955 20 O 2.829246 3.464405 4.260604 4.097958 3.118164 6 7 8 9 10 6 H 0.000000 7 C 2.157192 0.000000 8 H 2.476215 1.091459 0.000000 9 H 3.049590 1.093141 1.756898 0.000000 10 C 2.854687 1.519581 2.138312 2.122220 0.000000 11 H 3.163921 2.171677 3.057480 2.530299 1.088971 12 C 4.250207 2.522701 2.742814 2.713997 1.513382 13 H 4.444240 2.764484 2.534348 3.047134 2.155669 14 H 4.772621 2.777971 3.111254 2.517975 2.140681 15 H 4.939395 3.467545 3.733460 3.718327 2.155193 16 O 2.047296 2.308685 2.476212 2.541966 3.724309 17 O 2.446937 3.582368 3.725683 3.922010 4.851560 18 H 3.173805 4.061773 4.341682 4.181341 5.349614 19 O 2.745355 2.432120 2.658104 3.359941 1.460193 20 O 2.607427 3.112391 3.553575 4.045764 2.298161 11 12 13 14 15 11 H 0.000000 12 C 2.159731 0.000000 13 H 3.064370 1.089984 0.000000 14 H 2.518335 1.089210 1.766262 0.000000 15 H 2.479879 1.088419 1.770763 1.768264 0.000000 16 O 4.093351 4.823784 4.919504 4.955757 5.771931 17 O 5.107867 6.090615 6.191845 6.305087 6.970976 18 H 5.476460 6.571833 6.761203 6.651767 7.465565 19 O 2.043484 2.375712 2.638879 3.333206 2.614445 20 O 2.324542 3.481301 3.909735 4.333149 3.576110 16 17 18 19 20 16 O 0.000000 17 O 1.422696 0.000000 18 H 1.872439 0.962189 0.000000 19 O 4.240874 5.105488 5.778949 0.000000 20 O 4.461995 5.033349 5.672468 1.300125 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.416494 1.259241 1.712417 2 6 0 -1.217871 0.577314 1.432052 3 1 0 -1.264146 -0.236929 2.157816 4 1 0 -2.149612 1.139422 1.470797 5 6 0 -0.990154 0.038156 0.032105 6 1 0 -0.883113 0.865169 -0.673195 7 6 0 0.202718 -0.903512 -0.084796 8 1 0 0.237770 -1.301054 -1.100677 9 1 0 0.046344 -1.751913 0.586561 10 6 0 1.554639 -0.296926 0.252084 11 1 0 1.548548 0.179429 1.231321 12 6 0 2.684368 -1.297567 0.139152 13 1 0 2.725793 -1.721448 -0.864179 14 1 0 2.525092 -2.109842 0.847121 15 1 0 3.640754 -0.827304 0.360138 16 8 0 -2.079868 -0.774272 -0.405924 17 8 0 -3.197350 0.070534 -0.654124 18 1 0 -3.790222 -0.173776 0.063248 19 8 0 1.860312 0.766130 -0.701142 20 8 0 1.464042 1.934384 -0.290680 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6733637 0.8728709 0.7775245 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 495.2406520202 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 = 495.2284559178 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.11D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-r008.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001101 0.000190 0.000098 Ang= -0.13 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) = -497.864807313 A.U. after 14 cycles NFock= 14 Conv=0.46D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000024395 -0.000016165 -0.000019630 2 6 -0.000038539 -0.000044856 -0.000065258 3 1 -0.000010886 0.000042386 -0.000056573 4 1 0.000025937 -0.000027547 -0.000017287 5 6 0.000065075 0.000123910 0.000120133 6 1 -0.000070320 -0.000067641 0.000060340 7 6 0.000031534 -0.000016482 0.000058973 8 1 0.000003688 0.000034161 0.000054035 9 1 -0.000004435 0.000049185 -0.000002709 10 6 -0.000104935 -0.000036994 -0.000110350 11 1 0.000032598 -0.000027454 -0.000105669 12 6 0.000031416 -0.000093830 0.000011595 13 1 -0.000023734 0.000037273 0.000046969 14 1 0.000028816 0.000014924 -0.000018257 15 1 -0.000032857 -0.000009291 -0.000007864 16 8 0.000019902 -0.000216061 -0.000012220 17 8 -0.000155137 0.000175392 0.000041105 18 1 0.000141409 -0.000010838 -0.000050337 19 8 0.000256703 -0.000381012 -0.000011953 20 8 -0.000171839 0.000470937 0.000084960 ------------------------------------------------------------------- Cartesian Forces: Max 0.000470937 RMS 0.000109900 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000499646 RMS 0.000079151 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= -7.08D-06 DEPred=-7.07D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.35D-02 DXNew= 8.4853D-01 7.0503D-02 Trust test= 1.00D+00 RLast= 2.35D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00291 0.00362 0.00427 0.00458 0.00489 Eigenvalues --- 0.00595 0.01133 0.03259 0.03985 0.04003 Eigenvalues --- 0.04781 0.05004 0.05186 0.05598 0.05623 Eigenvalues --- 0.05731 0.05771 0.07663 0.07720 0.08780 Eigenvalues --- 0.12589 0.15590 0.15996 0.16000 0.16000 Eigenvalues --- 0.16022 0.16090 0.16105 0.16533 0.17050 Eigenvalues --- 0.19298 0.19464 0.22219 0.25177 0.29026 Eigenvalues --- 0.29170 0.29743 0.30400 0.32095 0.33849 Eigenvalues --- 0.33992 0.34064 0.34111 0.34173 0.34196 Eigenvalues --- 0.34273 0.34335 0.34495 0.35335 0.37247 Eigenvalues --- 0.38768 0.40927 0.52819 0.58430 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-1.10871072D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.02028 -0.02292 0.00264 Iteration 1 RMS(Cart)= 0.00465457 RMS(Int)= 0.00001136 Iteration 2 RMS(Cart)= 0.00001293 RMS(Int)= 0.00000011 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05784 -0.00003 0.00000 0.00004 0.00004 2.05788 R2 2.06306 -0.00007 0.00001 -0.00002 -0.00001 2.06305 R3 2.05764 -0.00004 0.00001 0.00018 0.00019 2.05783 R4 2.86741 -0.00015 0.00000 -0.00029 -0.00029 2.86711 R5 2.06392 -0.00010 0.00000 -0.00015 -0.00015 2.06377 R6 2.88042 0.00001 0.00000 0.00013 0.00013 2.88055 R7 2.69866 0.00003 0.00001 0.00028 0.00029 2.69896 R8 2.06256 -0.00006 0.00000 -0.00002 -0.00001 2.06255 R9 2.06574 -0.00004 0.00001 0.00005 0.00006 2.06580 R10 2.87159 -0.00002 0.00000 0.00010 0.00010 2.87169 R11 2.05786 -0.00011 0.00001 -0.00006 -0.00005 2.05781 R12 2.85988 0.00003 -0.00001 0.00021 0.00020 2.86007 R13 2.75936 0.00004 0.00000 0.00000 0.00000 2.75936 R14 2.05977 -0.00006 0.00000 -0.00001 -0.00001 2.05976 R15 2.05831 -0.00003 0.00000 0.00007 0.00008 2.05839 R16 2.05681 -0.00003 0.00001 0.00007 0.00008 2.05689 R17 2.68851 0.00011 0.00000 -0.00011 -0.00010 2.68840 R18 1.81827 -0.00012 0.00002 0.00022 0.00024 1.81851 R19 2.45688 0.00050 0.00002 0.00112 0.00114 2.45802 A1 1.90402 0.00002 0.00001 0.00028 0.00029 1.90431 A2 1.87264 0.00001 -0.00001 -0.00018 -0.00020 1.87245 A3 1.92795 0.00000 -0.00002 -0.00020 -0.00022 1.92773 A4 1.90191 0.00001 0.00000 -0.00008 -0.00008 1.90184 A5 1.93338 -0.00002 0.00001 0.00010 0.00011 1.93349 A6 1.92270 -0.00002 0.00002 0.00008 0.00009 1.92279 A7 1.91926 -0.00001 0.00000 -0.00011 -0.00011 1.91915 A8 1.99076 0.00005 0.00000 0.00034 0.00033 1.99109 A9 1.95047 -0.00006 -0.00001 -0.00053 -0.00055 1.94993 A10 1.91939 0.00001 0.00002 0.00084 0.00086 1.92025 A11 1.88335 -0.00001 0.00001 -0.00027 -0.00026 1.88308 A12 1.79485 0.00002 -0.00002 -0.00028 -0.00030 1.79455 A13 1.89815 -0.00004 0.00000 -0.00008 -0.00008 1.89806 A14 1.89697 -0.00008 -0.00001 -0.00057 -0.00058 1.89639 A15 2.01821 0.00018 0.00002 0.00102 0.00104 2.01925 A16 1.86872 0.00004 0.00000 0.00001 0.00001 1.86873 A17 1.89987 -0.00008 0.00001 -0.00021 -0.00020 1.89966 A18 1.87646 -0.00003 -0.00001 -0.00023 -0.00025 1.87621 A19 1.94872 0.00000 0.00001 -0.00005 -0.00004 1.94868 A20 1.96454 -0.00005 -0.00002 -0.00041 -0.00043 1.96412 A21 1.90936 0.00011 0.00003 0.00118 0.00120 1.91056 A22 1.93961 0.00002 0.00000 -0.00024 -0.00024 1.93937 A23 1.84391 -0.00003 0.00004 0.00025 0.00028 1.84419 A24 1.85083 -0.00004 -0.00004 -0.00068 -0.00072 1.85010 A25 1.93284 -0.00005 0.00000 -0.00026 -0.00026 1.93259 A26 1.91285 0.00005 -0.00001 0.00024 0.00023 1.91308 A27 1.93383 -0.00001 0.00000 -0.00012 -0.00013 1.93370 A28 1.89005 0.00000 0.00001 0.00014 0.00015 1.89020 A29 1.89813 0.00002 0.00000 -0.00002 -0.00001 1.89812 A30 1.89519 -0.00001 0.00001 0.00002 0.00003 1.89521 A31 1.89132 -0.00027 0.00003 -0.00056 -0.00052 1.89079 A32 1.77536 -0.00016 0.00003 -0.00046 -0.00043 1.77493 A33 1.96522 0.00020 -0.00006 0.00017 0.00011 1.96534 D1 -0.96777 -0.00003 -0.00003 -0.00089 -0.00092 -0.96869 D2 1.19767 0.00001 0.00000 0.00038 0.00038 1.19806 D3 -3.05893 0.00003 -0.00003 -0.00013 -0.00016 -3.05909 D4 -3.07952 -0.00004 -0.00004 -0.00117 -0.00121 -3.08073 D5 -0.91408 0.00000 0.00000 0.00010 0.00009 -0.91399 D6 1.11250 0.00002 -0.00004 -0.00041 -0.00045 1.11205 D7 1.09804 -0.00003 -0.00005 -0.00119 -0.00124 1.09679 D8 -3.01971 0.00001 -0.00002 0.00008 0.00006 -3.01965 D9 -0.99312 0.00003 -0.00005 -0.00043 -0.00049 -0.99361 D10 3.06189 -0.00004 -0.00009 -0.00497 -0.00506 3.05683 D11 1.03314 -0.00002 -0.00009 -0.00462 -0.00471 1.02843 D12 -1.07828 -0.00004 -0.00008 -0.00458 -0.00465 -1.08294 D13 -1.05592 -0.00001 -0.00007 -0.00421 -0.00428 -1.06020 D14 -3.08467 0.00001 -0.00007 -0.00386 -0.00393 -3.08860 D15 1.08709 -0.00001 -0.00006 -0.00382 -0.00387 1.08321 D16 0.94652 -0.00001 -0.00007 -0.00431 -0.00437 0.94215 D17 -1.08223 0.00001 -0.00006 -0.00396 -0.00402 -1.08624 D18 3.08953 -0.00001 -0.00005 -0.00392 -0.00396 3.08557 D19 1.24194 -0.00005 0.00000 -0.00201 -0.00201 1.23993 D20 -0.87021 0.00001 0.00000 -0.00136 -0.00136 -0.87157 D21 -2.89862 -0.00001 -0.00002 -0.00206 -0.00208 -2.90070 D22 0.92661 -0.00001 -0.00007 -0.00297 -0.00304 0.92357 D23 3.12223 -0.00002 -0.00008 -0.00365 -0.00373 3.11850 D24 -1.10812 -0.00004 -0.00013 -0.00398 -0.00411 -1.11223 D25 3.06871 0.00002 -0.00005 -0.00251 -0.00257 3.06614 D26 -1.01885 0.00000 -0.00007 -0.00319 -0.00326 -1.02211 D27 1.03398 -0.00001 -0.00012 -0.00352 -0.00363 1.03034 D28 -1.19585 0.00000 -0.00006 -0.00274 -0.00280 -1.19864 D29 0.99977 -0.00001 -0.00007 -0.00341 -0.00349 0.99629 D30 3.05261 -0.00003 -0.00012 -0.00374 -0.00386 3.04874 D31 1.00719 0.00004 0.00001 0.00026 0.00027 1.00746 D32 -1.07697 0.00003 0.00001 0.00009 0.00010 -1.07687 D33 3.11509 0.00003 0.00001 -0.00001 0.00000 3.11509 D34 -3.07546 0.00001 0.00000 -0.00031 -0.00031 -3.07576 D35 1.12358 0.00001 0.00000 -0.00048 -0.00048 1.12310 D36 -0.96755 0.00000 0.00000 -0.00058 -0.00058 -0.96813 D37 -1.07996 -0.00004 0.00001 -0.00051 -0.00050 -1.08045 D38 3.11908 -0.00004 0.00001 -0.00068 -0.00067 3.11841 D39 1.02795 -0.00005 0.00001 -0.00078 -0.00077 1.02718 D40 1.60512 -0.00002 -0.00008 -0.00869 -0.00877 1.59635 D41 -0.49493 -0.00006 -0.00012 -0.00940 -0.00952 -0.50445 D42 -2.55515 -0.00004 -0.00011 -0.00893 -0.00904 -2.56419 D43 -1.92457 0.00003 -0.00047 0.00580 0.00533 -1.91924 Item Value Threshold Converged? Maximum Force 0.000500 0.000450 NO RMS Force 0.000079 0.000300 YES Maximum Displacement 0.024508 0.001800 NO RMS Displacement 0.004658 0.001200 NO Predicted change in Energy=-1.944990D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.452608 1.159814 1.778724 2 6 0 -1.246757 0.489362 1.453607 3 1 0 -1.298421 -0.360990 2.136312 4 1 0 -2.181814 1.044762 1.508641 5 6 0 -0.998042 0.023434 0.031293 6 1 0 -0.887218 0.885845 -0.629498 7 6 0 0.200898 -0.905972 -0.118055 8 1 0 0.247871 -1.254799 -1.151197 9 1 0 0.041717 -1.785875 0.510798 10 6 0 1.546947 -0.311051 0.260775 11 1 0 1.528409 0.120673 1.260310 12 6 0 2.680902 -1.302955 0.116173 13 1 0 2.734689 -1.681318 -0.904612 14 1 0 2.516331 -2.146492 0.785373 15 1 0 3.633344 -0.840492 0.368614 16 8 0 -2.078029 -0.770837 -0.461241 17 8 0 -3.197146 0.080407 -0.677735 18 1 0 -3.794539 -0.200922 0.022284 19 8 0 1.861468 0.794108 -0.640260 20 8 0 1.447859 1.941320 -0.187785 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088981 0.000000 3 H 1.776545 1.091720 0.000000 4 H 1.753948 1.088958 1.774962 0.000000 5 C 2.154617 1.517210 2.160814 2.151043 0.000000 6 H 2.462413 2.150765 3.061599 2.504570 1.092099 7 C 2.879638 2.552016 2.761727 3.482646 1.524322 8 H 3.860760 3.472897 3.741341 4.273884 2.141135 9 H 3.244854 2.779524 2.543337 3.735275 2.141173 10 C 2.909610 3.141383 3.408262 4.159213 2.577113 11 H 2.296301 2.806215 2.998391 3.831627 2.811209 12 C 4.318355 4.519693 4.561060 5.576445 3.911667 13 H 5.042934 5.111258 5.220772 6.117786 4.208964 14 H 4.553351 4.642746 4.423278 5.725363 4.198575 15 H 4.762840 5.173114 5.260893 6.218513 4.723335 16 O 3.374441 2.438392 2.742817 2.680971 1.428226 17 O 3.838203 2.917855 3.423280 2.596366 2.311282 18 H 4.013127 3.002727 3.274957 2.522274 2.805497 19 O 3.367517 3.760081 4.362167 4.585709 3.036728 20 O 2.844237 3.473227 4.271312 4.105630 3.115880 6 7 8 9 10 6 H 0.000000 7 C 2.157819 0.000000 8 H 2.478498 1.091452 0.000000 9 H 3.049801 1.093172 1.756920 0.000000 10 C 2.854873 1.519635 2.138206 2.122107 0.000000 11 H 3.161031 2.171676 3.057297 2.531195 1.088944 12 C 4.251864 2.522474 2.743754 2.711870 1.513485 13 H 4.447946 2.764042 2.535150 3.044079 2.155572 14 H 4.772952 2.777823 3.113090 2.515780 2.140970 15 H 4.940845 3.467394 3.734020 3.716686 2.155224 16 O 2.047179 2.308582 2.473878 2.543322 3.724670 17 O 2.446799 3.582303 3.724928 3.922481 4.851851 18 H 3.171499 4.059595 4.339216 4.179424 5.347942 19 O 2.750237 2.433200 2.657588 3.360468 1.460193 20 O 2.600330 3.109155 3.547296 4.044408 2.298738 11 12 13 14 15 11 H 0.000000 12 C 2.159630 0.000000 13 H 3.064175 1.089979 0.000000 14 H 2.518252 1.089251 1.766386 0.000000 15 H 2.479861 1.088460 1.770783 1.768346 0.000000 16 O 4.094500 4.823275 4.918111 4.955262 5.771768 17 O 5.107692 6.090602 6.192077 6.304251 6.971263 18 H 5.474478 6.569219 6.758812 6.647904 7.463407 19 O 2.043675 2.375149 2.638206 3.332927 2.613290 20 O 2.327707 3.483978 3.910662 4.335767 3.581117 16 17 18 19 20 16 O 0.000000 17 O 1.422642 0.000000 18 H 1.872166 0.962316 0.000000 19 O 4.242728 5.108850 5.780958 0.000000 20 O 4.456732 5.027834 5.667104 1.300731 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.423386 1.241995 1.728913 2 6 0 -1.223065 0.562071 1.438916 3 1 0 -1.270776 -0.259955 2.155750 4 1 0 -2.155608 1.122817 1.480839 5 6 0 -0.990279 0.038414 0.034096 6 1 0 -0.883150 0.873144 -0.661913 7 6 0 0.203899 -0.900835 -0.089634 8 1 0 0.239272 -1.291074 -1.108324 9 1 0 0.048033 -1.754140 0.575649 10 6 0 1.555727 -0.296339 0.251593 11 1 0 1.548733 0.175269 1.233090 12 6 0 2.684756 -1.297595 0.135764 13 1 0 2.726967 -1.716876 -0.869461 14 1 0 2.524032 -2.112923 0.839949 15 1 0 3.641273 -0.829019 0.359940 16 8 0 -2.077890 -0.770858 -0.415357 17 8 0 -3.196199 0.075286 -0.654803 18 1 0 -3.787480 -0.175393 0.061856 19 8 0 1.864957 0.770505 -0.696237 20 8 0 1.459865 1.936551 -0.286190 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6717726 0.8722980 0.7776277 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 495.1714910870 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 = 495.1592996962 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.12D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-r008.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.002992 0.000339 -0.000268 Ang= -0.35 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) = -497.864809353 A.U. after 14 cycles NFock= 14 Conv=0.27D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000013548 -0.000038583 0.000016513 2 6 0.000008944 0.000035967 -0.000016890 3 1 0.000017472 0.000050653 -0.000050006 4 1 0.000098844 -0.000045860 -0.000024230 5 6 0.000039079 0.000004597 0.000027096 6 1 -0.000013114 -0.000063834 0.000024448 7 6 0.000006373 0.000046105 0.000077393 8 1 0.000003744 0.000040145 0.000044377 9 1 0.000017480 0.000048870 -0.000032065 10 6 -0.000080169 -0.000014944 -0.000078635 11 1 0.000015025 0.000015785 -0.000072178 12 6 0.000040579 -0.000047549 0.000024699 13 1 -0.000013946 0.000018470 0.000049131 14 1 0.000023052 0.000051949 -0.000041773 15 1 -0.000050763 -0.000029379 -0.000017844 16 8 0.000056992 -0.000119885 -0.000015427 17 8 -0.000282853 0.000040748 0.000150076 18 1 0.000138187 0.000057649 -0.000184479 19 8 0.000005309 0.000028877 0.000151054 20 8 -0.000016687 -0.000079781 -0.000031259 ------------------------------------------------------------------- Cartesian Forces: Max 0.000282853 RMS 0.000069349 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000235678 RMS 0.000049407 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= -2.04D-06 DEPred=-1.94D-06 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 2.40D-02 DXNew= 8.4853D-01 7.2035D-02 Trust test= 1.05D+00 RLast= 2.40D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00282 0.00321 0.00431 0.00440 0.00463 Eigenvalues --- 0.00640 0.01137 0.03260 0.03999 0.04208 Eigenvalues --- 0.04802 0.05026 0.05369 0.05604 0.05621 Eigenvalues --- 0.05762 0.05779 0.07690 0.07769 0.08797 Eigenvalues --- 0.12627 0.15471 0.15993 0.16000 0.16000 Eigenvalues --- 0.16039 0.16042 0.16236 0.16445 0.17225 Eigenvalues --- 0.19294 0.20078 0.22703 0.25051 0.29025 Eigenvalues --- 0.29219 0.30045 0.30300 0.32600 0.33850 Eigenvalues --- 0.33986 0.34065 0.34094 0.34177 0.34197 Eigenvalues --- 0.34281 0.34425 0.34516 0.35756 0.37270 Eigenvalues --- 0.38705 0.39679 0.56109 0.59283 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-4.24000761D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.89734 0.15775 -0.06240 0.00732 Iteration 1 RMS(Cart)= 0.00186699 RMS(Int)= 0.00000563 Iteration 2 RMS(Cart)= 0.00000629 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05788 -0.00003 0.00000 -0.00002 -0.00002 2.05786 R2 2.06305 -0.00007 0.00002 -0.00014 -0.00012 2.06293 R3 2.05783 -0.00011 0.00001 -0.00014 -0.00012 2.05771 R4 2.86711 -0.00009 0.00002 -0.00027 -0.00025 2.86686 R5 2.06377 -0.00007 0.00001 -0.00018 -0.00017 2.06359 R6 2.88055 -0.00010 0.00000 -0.00017 -0.00017 2.88038 R7 2.69896 0.00010 0.00001 0.00035 0.00036 2.69932 R8 2.06255 -0.00005 0.00001 -0.00010 -0.00009 2.06246 R9 2.06580 -0.00006 0.00001 -0.00009 -0.00008 2.06572 R10 2.87169 -0.00009 0.00000 -0.00014 -0.00014 2.87155 R11 2.05781 -0.00006 0.00003 -0.00012 -0.00010 2.05771 R12 2.86007 0.00000 -0.00005 0.00017 0.00012 2.86019 R13 2.75936 -0.00011 0.00000 -0.00027 -0.00028 2.75909 R14 2.05976 -0.00005 0.00001 -0.00010 -0.00008 2.05968 R15 2.05839 -0.00007 0.00001 -0.00010 -0.00010 2.05829 R16 2.05689 -0.00006 0.00001 -0.00008 -0.00007 2.05682 R17 2.68840 0.00018 0.00002 0.00026 0.00027 2.68868 R18 1.81851 -0.00024 0.00003 -0.00020 -0.00017 1.81834 R19 2.45802 -0.00008 -0.00005 0.00040 0.00035 2.45838 A1 1.90431 -0.00002 0.00000 -0.00004 -0.00004 1.90427 A2 1.87245 0.00000 -0.00002 -0.00006 -0.00007 1.87237 A3 1.92773 0.00003 -0.00004 0.00006 0.00002 1.92775 A4 1.90184 0.00002 0.00001 0.00008 0.00008 1.90192 A5 1.93349 -0.00002 0.00002 -0.00004 -0.00003 1.93346 A6 1.92279 -0.00002 0.00003 0.00000 0.00003 1.92282 A7 1.91915 0.00002 0.00002 -0.00016 -0.00015 1.91900 A8 1.99109 -0.00011 -0.00004 -0.00028 -0.00031 1.99077 A9 1.94993 0.00005 0.00002 0.00024 0.00026 1.95018 A10 1.92025 0.00002 -0.00002 0.00019 0.00017 1.92042 A11 1.88308 -0.00003 0.00004 -0.00017 -0.00012 1.88296 A12 1.79455 0.00005 -0.00001 0.00020 0.00019 1.79474 A13 1.89806 0.00000 0.00001 -0.00012 -0.00011 1.89795 A14 1.89639 0.00003 0.00003 -0.00009 -0.00007 1.89633 A15 2.01925 -0.00003 -0.00006 0.00034 0.00028 2.01953 A16 1.86873 0.00000 0.00000 0.00011 0.00011 1.86884 A17 1.89966 0.00002 0.00004 -0.00006 -0.00002 1.89964 A18 1.87621 -0.00001 -0.00001 -0.00019 -0.00020 1.87601 A19 1.94868 0.00000 0.00002 -0.00008 -0.00007 1.94861 A20 1.96412 0.00001 0.00000 0.00001 0.00001 1.96413 A21 1.91056 0.00001 -0.00005 0.00064 0.00059 1.91115 A22 1.93937 0.00001 0.00001 -0.00002 0.00000 1.93936 A23 1.84419 -0.00003 0.00007 -0.00042 -0.00035 1.84384 A24 1.85010 0.00002 -0.00005 -0.00014 -0.00018 1.84992 A25 1.93259 -0.00002 0.00002 -0.00019 -0.00017 1.93242 A26 1.91308 0.00002 -0.00005 0.00022 0.00017 1.91325 A27 1.93370 0.00001 0.00000 -0.00001 -0.00001 1.93370 A28 1.89020 0.00000 0.00001 0.00004 0.00005 1.89025 A29 1.89812 0.00000 0.00001 -0.00003 -0.00002 1.89810 A30 1.89521 -0.00001 0.00001 -0.00003 -0.00002 1.89520 A31 1.89079 0.00004 0.00014 0.00001 0.00016 1.89095 A32 1.77493 0.00000 0.00013 -0.00006 0.00007 1.77500 A33 1.96534 -0.00004 -0.00016 0.00000 -0.00016 1.96517 D1 -0.96869 0.00000 0.00000 -0.00139 -0.00139 -0.97007 D2 1.19806 -0.00004 -0.00004 -0.00147 -0.00151 1.19655 D3 -3.05909 0.00000 -0.00007 -0.00123 -0.00130 -3.06039 D4 -3.08073 0.00001 0.00002 -0.00136 -0.00133 -3.08206 D5 -0.91399 -0.00002 -0.00002 -0.00143 -0.00145 -0.91544 D6 1.11205 0.00001 -0.00005 -0.00119 -0.00124 1.11081 D7 1.09679 0.00001 -0.00002 -0.00142 -0.00144 1.09535 D8 -3.01965 -0.00003 -0.00006 -0.00150 -0.00156 -3.02121 D9 -0.99361 0.00000 -0.00009 -0.00126 -0.00135 -0.99496 D10 3.05683 0.00004 0.00026 0.00155 0.00181 3.05864 D11 1.02843 0.00003 0.00025 0.00153 0.00178 1.03021 D12 -1.08294 0.00004 0.00027 0.00162 0.00189 -1.08104 D13 -1.06020 0.00001 0.00024 0.00128 0.00152 -1.05869 D14 -3.08860 -0.00001 0.00022 0.00126 0.00148 -3.08712 D15 1.08321 0.00001 0.00025 0.00135 0.00160 1.08481 D16 0.94215 0.00000 0.00027 0.00127 0.00154 0.94369 D17 -1.08624 -0.00001 0.00025 0.00126 0.00151 -1.08474 D18 3.08557 0.00000 0.00028 0.00135 0.00162 3.08720 D19 1.23993 0.00003 0.00020 -0.00082 -0.00062 1.23932 D20 -0.87157 0.00000 0.00014 -0.00065 -0.00051 -0.87208 D21 -2.90070 -0.00003 0.00016 -0.00090 -0.00074 -2.90144 D22 0.92357 -0.00001 0.00012 -0.00020 -0.00008 0.92349 D23 3.11850 0.00001 0.00015 -0.00029 -0.00013 3.11837 D24 -1.11223 0.00003 0.00006 -0.00003 0.00003 -1.11220 D25 3.06614 -0.00002 0.00012 -0.00016 -0.00005 3.06610 D26 -1.02211 -0.00001 0.00015 -0.00024 -0.00010 -1.02221 D27 1.03034 0.00002 0.00005 0.00001 0.00006 1.03040 D28 -1.19864 -0.00001 0.00013 -0.00016 -0.00003 -1.19868 D29 0.99629 0.00000 0.00016 -0.00025 -0.00009 0.99620 D30 3.04874 0.00003 0.00007 0.00001 0.00007 3.04882 D31 1.00746 0.00000 -0.00001 -0.00044 -0.00044 1.00701 D32 -1.07687 0.00000 0.00001 -0.00051 -0.00050 -1.07737 D33 3.11509 0.00000 0.00002 -0.00061 -0.00058 3.11450 D34 -3.07576 0.00001 0.00003 -0.00056 -0.00053 -3.07629 D35 1.12310 0.00001 0.00004 -0.00063 -0.00059 1.12251 D36 -0.96813 0.00001 0.00006 -0.00073 -0.00067 -0.96880 D37 -1.08045 -0.00002 0.00009 -0.00114 -0.00105 -1.08150 D38 3.11841 -0.00002 0.00010 -0.00120 -0.00111 3.11730 D39 1.02718 -0.00002 0.00012 -0.00130 -0.00119 1.02599 D40 1.59635 -0.00004 0.00070 -0.00817 -0.00747 1.58888 D41 -0.50445 -0.00002 0.00066 -0.00817 -0.00750 -0.51195 D42 -2.56419 -0.00002 0.00064 -0.00789 -0.00724 -2.57143 D43 -1.91924 -0.00003 -0.00183 -0.00221 -0.00404 -1.92328 Item Value Threshold Converged? Maximum Force 0.000236 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.011293 0.001800 NO RMS Displacement 0.001866 0.001200 NO Predicted change in Energy=-7.797545D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.450241 1.159679 1.777858 2 6 0 -1.245365 0.490230 1.453093 3 1 0 -1.297836 -0.359929 2.135871 4 1 0 -2.179584 1.046881 1.508413 5 6 0 -0.997791 0.023834 0.030873 6 1 0 -0.887508 0.886036 -0.630130 7 6 0 0.201136 -0.905419 -0.118631 8 1 0 0.248545 -1.253276 -1.152030 9 1 0 0.041558 -1.785783 0.509403 10 6 0 1.547107 -0.311292 0.261416 11 1 0 1.528115 0.119509 1.261285 12 6 0 2.680868 -1.303483 0.116592 13 1 0 2.734664 -1.681218 -0.904378 14 1 0 2.516078 -2.147322 0.785271 15 1 0 3.633357 -0.841388 0.369369 16 8 0 -2.078196 -0.770650 -0.460956 17 8 0 -3.197915 0.080326 -0.676345 18 1 0 -3.796110 -0.203862 0.021708 19 8 0 1.863095 0.794678 -0.637871 20 8 0 1.441883 1.940473 -0.188291 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088970 0.000000 3 H 1.776457 1.091655 0.000000 4 H 1.753839 1.088892 1.774908 0.000000 5 C 2.154510 1.517079 2.160629 2.150903 0.000000 6 H 2.462619 2.150475 3.061301 2.503737 1.092007 7 C 2.878471 2.551572 2.761749 3.482323 1.524234 8 H 3.859391 3.472499 3.741611 4.273698 2.140940 9 H 3.244471 2.779740 2.544098 3.735703 2.141016 10 C 2.907362 3.140133 3.407294 4.157868 2.577201 11 H 2.294056 2.804713 2.996792 3.829899 2.811275 12 C 4.316343 4.518733 4.560468 5.575426 3.911732 13 H 5.040705 5.110136 5.220151 6.116692 4.208696 14 H 4.551982 4.642319 4.423215 5.724955 4.198847 15 H 4.760660 5.172000 5.260132 6.217175 4.723422 16 O 3.374715 2.438650 2.742475 2.681812 1.428417 17 O 3.838989 2.918044 3.422380 2.596998 2.311687 18 H 4.017231 3.006148 3.276494 2.527411 2.807582 19 O 3.364595 3.758635 4.360991 4.584037 3.037447 20 O 2.838224 3.466792 4.266103 4.097845 3.110233 6 7 8 9 10 6 H 0.000000 7 C 2.157797 0.000000 8 H 2.477832 1.091405 0.000000 9 H 3.049641 1.093129 1.756919 0.000000 10 C 2.855836 1.519560 2.138089 2.121863 0.000000 11 H 3.162317 2.171524 3.057110 2.530873 1.088893 12 C 4.252634 2.522470 2.743741 2.711618 1.513549 13 H 4.448161 2.763698 2.534808 3.043441 2.155473 14 H 4.773785 2.778187 3.113545 2.515963 2.141107 15 H 4.941782 3.467331 3.733799 3.716519 2.155248 16 O 2.047185 2.308832 2.474719 2.542724 3.725004 17 O 2.447302 3.582776 3.725971 3.922058 4.852628 18 H 3.173757 4.060770 4.340295 4.179475 5.349670 19 O 2.752130 2.433525 2.658053 3.360508 1.460046 20 O 2.594826 3.105383 3.543004 4.041370 2.298641 11 12 13 14 15 11 H 0.000000 12 C 2.159645 0.000000 13 H 3.064061 1.089935 0.000000 14 H 2.518171 1.089198 1.766337 0.000000 15 H 2.480097 1.088422 1.770704 1.768262 0.000000 16 O 4.094384 4.823501 4.918270 4.955368 5.772026 17 O 5.107965 6.091286 6.192781 6.304638 6.972041 18 H 5.476174 6.570343 6.759528 6.648593 7.464870 19 O 2.043247 2.374920 2.638317 3.332730 2.612484 20 O 2.329080 3.485869 3.911612 4.337256 3.585009 16 17 18 19 20 16 O 0.000000 17 O 1.422787 0.000000 18 H 1.872282 0.962225 0.000000 19 O 4.244446 5.111321 5.784351 0.000000 20 O 4.451459 5.022556 5.663818 1.300918 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.420899 1.242016 1.727466 2 6 0 -1.221295 0.562676 1.438121 3 1 0 -1.269308 -0.258983 2.155254 4 1 0 -2.153237 1.124273 1.480294 5 6 0 -0.989676 0.038291 0.033521 6 1 0 -0.883595 0.872668 -0.662928 7 6 0 0.204886 -0.900308 -0.090344 8 1 0 0.240683 -1.289844 -1.109238 9 1 0 0.049121 -1.753999 0.574398 10 6 0 1.556439 -0.295858 0.251720 11 1 0 1.548961 0.175100 1.233468 12 6 0 2.685699 -1.296933 0.135737 13 1 0 2.727920 -1.715841 -0.869593 14 1 0 2.525247 -2.112467 0.839663 15 1 0 3.642096 -0.828222 0.359963 16 8 0 -2.077418 -0.771772 -0.414799 17 8 0 -3.196743 0.073583 -0.653140 18 1 0 -3.788608 -0.180103 0.061854 19 8 0 1.866500 0.771749 -0.694754 20 8 0 1.453324 1.936214 -0.287698 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6731484 0.8726665 0.7778151 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 495.2192823672 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 = 495.2070908475 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.12D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-r008.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000132 -0.000110 -0.000296 Ang= 0.04 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.864809907 A.U. after 13 cycles NFock= 13 Conv=0.52D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000037807 -0.000049555 0.000007574 2 6 -0.000034224 0.000068381 0.000019319 3 1 0.000010149 0.000015084 -0.000017716 4 1 0.000048307 -0.000048222 -0.000020381 5 6 -0.000061220 0.000028977 0.000041677 6 1 -0.000003928 -0.000036686 -0.000013166 7 6 -0.000024393 0.000021297 -0.000001504 8 1 0.000017102 0.000002633 0.000017287 9 1 0.000006014 0.000024002 -0.000020665 10 6 -0.000027551 0.000008329 -0.000020399 11 1 0.000012511 -0.000017454 -0.000009870 12 6 0.000002134 0.000011613 0.000000658 13 1 -0.000002884 -0.000000461 0.000023188 14 1 0.000003107 0.000037780 -0.000023644 15 1 -0.000030886 -0.000017192 -0.000009215 16 8 0.000088495 -0.000109779 0.000036955 17 8 -0.000143987 0.000073814 0.000070952 18 1 0.000131675 0.000021463 -0.000097618 19 8 -0.000047109 0.000180652 0.000104217 20 8 0.000094494 -0.000214674 -0.000087646 ------------------------------------------------------------------- Cartesian Forces: Max 0.000214674 RMS 0.000060615 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000250108 RMS 0.000043103 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= -5.54D-07 DEPred=-7.80D-07 R= 7.10D-01 Trust test= 7.10D-01 RLast= 1.52D-02 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00220 0.00323 0.00438 0.00461 0.00494 Eigenvalues --- 0.00668 0.01149 0.03258 0.04003 0.04258 Eigenvalues --- 0.04823 0.05040 0.05524 0.05609 0.05661 Eigenvalues --- 0.05760 0.05772 0.07696 0.07931 0.08810 Eigenvalues --- 0.12678 0.14899 0.15987 0.16000 0.16004 Eigenvalues --- 0.16012 0.16178 0.16263 0.16517 0.17245 Eigenvalues --- 0.19272 0.20237 0.22924 0.24934 0.29109 Eigenvalues --- 0.29326 0.30126 0.31089 0.32920 0.33854 Eigenvalues --- 0.33992 0.34067 0.34166 0.34192 0.34282 Eigenvalues --- 0.34304 0.34519 0.34658 0.35169 0.36800 Eigenvalues --- 0.39851 0.41913 0.53896 0.64858 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-2.71425085D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.86214 0.23056 -0.14544 0.02297 0.02978 Iteration 1 RMS(Cart)= 0.00106865 RMS(Int)= 0.00000039 Iteration 2 RMS(Cart)= 0.00000058 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05786 -0.00006 -0.00006 -0.00007 -0.00013 2.05773 R2 2.06293 -0.00002 -0.00006 -0.00002 -0.00008 2.06285 R3 2.05771 -0.00007 -0.00007 -0.00013 -0.00019 2.05751 R4 2.86686 -0.00001 -0.00012 0.00005 -0.00008 2.86679 R5 2.06359 -0.00002 -0.00007 -0.00001 -0.00008 2.06351 R6 2.88038 -0.00002 0.00000 -0.00012 -0.00012 2.88026 R7 2.69932 -0.00005 -0.00007 0.00007 0.00000 2.69932 R8 2.06246 -0.00002 -0.00006 0.00001 -0.00005 2.06240 R9 2.06572 -0.00003 -0.00005 -0.00004 -0.00009 2.06562 R10 2.87155 -0.00001 -0.00005 -0.00002 -0.00007 2.87148 R11 2.05771 -0.00002 -0.00010 0.00005 -0.00005 2.05766 R12 2.86019 -0.00004 -0.00010 0.00002 -0.00008 2.86011 R13 2.75909 -0.00002 0.00010 -0.00024 -0.00014 2.75894 R14 2.05968 -0.00002 -0.00006 -0.00001 -0.00006 2.05961 R15 2.05829 -0.00005 -0.00004 -0.00009 -0.00013 2.05816 R16 2.05682 -0.00004 -0.00005 -0.00005 -0.00010 2.05672 R17 2.68868 0.00007 0.00017 0.00007 0.00025 2.68892 R18 1.81834 -0.00016 -0.00011 -0.00017 -0.00028 1.81806 R19 2.45838 -0.00025 0.00000 -0.00027 -0.00028 2.45810 A1 1.90427 -0.00002 0.00002 -0.00017 -0.00014 1.90412 A2 1.87237 0.00001 0.00009 0.00005 0.00013 1.87250 A3 1.92775 0.00003 0.00001 0.00020 0.00022 1.92797 A4 1.90192 0.00001 0.00001 0.00003 0.00003 1.90195 A5 1.93346 -0.00001 -0.00006 -0.00006 -0.00011 1.93335 A6 1.92282 -0.00003 -0.00007 -0.00005 -0.00012 1.92270 A7 1.91900 0.00001 0.00005 0.00020 0.00025 1.91925 A8 1.99077 0.00004 0.00011 -0.00005 0.00006 1.99084 A9 1.95018 -0.00002 -0.00013 0.00012 -0.00001 1.95017 A10 1.92042 -0.00002 0.00000 -0.00005 -0.00005 1.92037 A11 1.88296 0.00000 -0.00013 -0.00001 -0.00014 1.88282 A12 1.79474 -0.00002 0.00008 -0.00024 -0.00016 1.79459 A13 1.89795 -0.00001 0.00002 0.00002 0.00004 1.89799 A14 1.89633 -0.00004 -0.00004 -0.00008 -0.00012 1.89621 A15 2.01953 0.00011 0.00004 0.00040 0.00043 2.01996 A16 1.86884 0.00002 0.00002 -0.00007 -0.00006 1.86878 A17 1.89964 -0.00005 -0.00007 -0.00012 -0.00019 1.89945 A18 1.87601 -0.00003 0.00004 -0.00017 -0.00014 1.87588 A19 1.94861 0.00001 0.00003 0.00012 0.00015 1.94876 A20 1.96413 -0.00003 0.00001 -0.00018 -0.00017 1.96396 A21 1.91115 0.00006 -0.00001 0.00038 0.00037 1.91152 A22 1.93936 0.00001 -0.00004 -0.00004 -0.00008 1.93928 A23 1.84384 0.00000 -0.00005 0.00009 0.00004 1.84388 A24 1.84992 -0.00004 0.00006 -0.00036 -0.00030 1.84962 A25 1.93242 0.00001 -0.00004 0.00006 0.00001 1.93243 A26 1.91325 -0.00001 0.00002 -0.00005 -0.00004 1.91321 A27 1.93370 0.00000 -0.00001 0.00004 0.00003 1.93372 A28 1.89025 0.00000 0.00001 -0.00002 -0.00001 1.89024 A29 1.89810 0.00000 0.00003 -0.00001 0.00001 1.89811 A30 1.89520 0.00000 0.00001 -0.00002 -0.00001 1.89519 A31 1.89095 -0.00013 -0.00020 -0.00016 -0.00036 1.89059 A32 1.77500 -0.00008 -0.00021 -0.00019 -0.00040 1.77460 A33 1.96517 0.00002 0.00015 -0.00020 -0.00005 1.96512 D1 -0.97007 -0.00001 0.00009 -0.00067 -0.00059 -0.97066 D2 1.19655 0.00000 0.00021 -0.00062 -0.00041 1.19614 D3 -3.06039 -0.00001 0.00030 -0.00087 -0.00057 -3.06096 D4 -3.08206 -0.00001 0.00008 -0.00056 -0.00047 -3.08254 D5 -0.91544 0.00001 0.00021 -0.00050 -0.00030 -0.91574 D6 1.11081 -0.00001 0.00029 -0.00076 -0.00046 1.11035 D7 1.09535 0.00000 0.00016 -0.00052 -0.00036 1.09499 D8 -3.02121 0.00002 0.00028 -0.00047 -0.00018 -3.02140 D9 -0.99496 0.00000 0.00037 -0.00072 -0.00035 -0.99531 D10 3.05864 -0.00002 -0.00093 0.00036 -0.00056 3.05808 D11 1.03021 -0.00001 -0.00093 0.00048 -0.00045 1.02977 D12 -1.08104 -0.00002 -0.00097 0.00050 -0.00047 -1.08152 D13 -1.05869 0.00001 -0.00078 0.00055 -0.00022 -1.05891 D14 -3.08712 0.00002 -0.00078 0.00067 -0.00011 -3.08722 D15 1.08481 0.00001 -0.00082 0.00069 -0.00013 1.08468 D16 0.94369 -0.00001 -0.00088 0.00040 -0.00048 0.94321 D17 -1.08474 0.00000 -0.00088 0.00052 -0.00037 -1.08510 D18 3.08720 -0.00001 -0.00092 0.00053 -0.00039 3.08680 D19 1.23932 0.00000 -0.00020 0.00058 0.00038 1.23970 D20 -0.87208 -0.00001 -0.00009 0.00026 0.00017 -0.87191 D21 -2.90144 0.00003 -0.00008 0.00044 0.00036 -2.90108 D22 0.92349 0.00000 -0.00050 -0.00053 -0.00102 0.92246 D23 3.11837 0.00000 -0.00052 -0.00063 -0.00115 3.11722 D24 -1.11220 -0.00004 -0.00045 -0.00094 -0.00138 -1.11359 D25 3.06610 0.00002 -0.00050 -0.00032 -0.00082 3.06528 D26 -1.02221 0.00002 -0.00052 -0.00042 -0.00094 -1.02315 D27 1.03040 -0.00002 -0.00045 -0.00073 -0.00118 1.02923 D28 -1.19868 0.00000 -0.00050 -0.00056 -0.00105 -1.19973 D29 0.99620 -0.00001 -0.00052 -0.00066 -0.00118 0.99502 D30 3.04882 -0.00004 -0.00045 -0.00097 -0.00142 3.04740 D31 1.00701 0.00000 0.00008 -0.00073 -0.00065 1.00636 D32 -1.07737 0.00001 0.00009 -0.00071 -0.00062 -1.07799 D33 3.11450 0.00001 0.00007 -0.00068 -0.00060 3.11390 D34 -3.07629 0.00000 0.00009 -0.00074 -0.00065 -3.07694 D35 1.12251 0.00000 0.00010 -0.00072 -0.00062 1.12189 D36 -0.96880 0.00000 0.00009 -0.00069 -0.00060 -0.96940 D37 -1.08150 -0.00002 0.00005 -0.00086 -0.00081 -1.08231 D38 3.11730 -0.00002 0.00006 -0.00084 -0.00078 3.11652 D39 1.02599 -0.00001 0.00005 -0.00081 -0.00076 1.02523 D40 1.58888 0.00003 0.00128 -0.00185 -0.00057 1.58831 D41 -0.51195 -0.00001 0.00127 -0.00224 -0.00096 -0.51292 D42 -2.57143 0.00000 0.00132 -0.00206 -0.00075 -2.57218 D43 -1.92328 0.00001 -0.00059 0.00066 0.00007 -1.92321 Item Value Threshold Converged? Maximum Force 0.000250 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.004339 0.001800 NO RMS Displacement 0.001069 0.001200 YES Predicted change in Energy=-2.613035D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.450924 1.158678 1.779319 2 6 0 -1.245856 0.489529 1.453687 3 1 0 -1.298436 -0.361138 2.135755 4 1 0 -2.180092 1.045945 1.509059 5 6 0 -0.997943 0.024117 0.031248 6 1 0 -0.887982 0.886566 -0.629415 7 6 0 0.201226 -0.904638 -0.118757 8 1 0 0.248533 -1.252259 -1.152210 9 1 0 0.041955 -1.785166 0.509039 10 6 0 1.547327 -0.310742 0.261039 11 1 0 1.528559 0.120656 1.260628 12 6 0 2.680560 -1.303575 0.116935 13 1 0 2.733830 -1.682486 -0.903590 14 1 0 2.515595 -2.146526 0.786579 15 1 0 3.633307 -0.841681 0.368874 16 8 0 -2.077941 -0.770570 -0.461147 17 8 0 -3.197702 0.080584 -0.676464 18 1 0 -3.795689 -0.204058 0.021377 19 8 0 1.864397 0.794328 -0.638848 20 8 0 1.443138 1.940457 -0.190587 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088904 0.000000 3 H 1.776278 1.091612 0.000000 4 H 1.753788 1.088790 1.774810 0.000000 5 C 2.154579 1.517038 2.160479 2.150706 0.000000 6 H 2.463141 2.150587 3.061275 2.503602 1.091964 7 C 2.878414 2.551535 2.761740 3.482131 1.524170 8 H 3.859498 3.472424 3.741380 4.273443 2.140891 9 H 3.243880 2.779399 2.543759 3.735335 2.140836 10 C 2.908157 3.140814 3.408147 4.158342 2.577467 11 H 2.294533 2.805479 2.998311 3.830401 2.811389 12 C 4.316527 4.518724 4.560288 5.575320 3.911713 13 H 5.041118 5.110020 5.219459 6.116522 4.208628 14 H 4.550839 4.641371 4.422071 5.723925 4.198472 15 H 4.761485 5.172540 5.260692 6.217618 4.723566 16 O 3.374740 2.438608 2.742109 2.681767 1.428417 17 O 3.839003 2.917959 3.422120 2.596914 2.311489 18 H 4.016822 3.005699 3.275903 2.527025 2.807052 19 O 3.367640 3.761021 4.363146 4.586361 3.038955 20 O 2.842390 3.469800 4.269126 4.100822 3.111342 6 7 8 9 10 6 H 0.000000 7 C 2.157674 0.000000 8 H 2.477813 1.091376 0.000000 9 H 3.049429 1.093081 1.756819 0.000000 10 C 2.856079 1.519521 2.137894 2.121691 0.000000 11 H 3.162048 2.171576 3.056983 2.531212 1.088868 12 C 4.253028 2.522261 2.743741 2.710703 1.513506 13 H 4.448901 2.763167 2.534484 3.041752 2.155419 14 H 4.773784 2.778168 3.114190 2.515254 2.140989 15 H 4.942213 3.467121 3.733492 3.715860 2.155189 16 O 2.047051 2.308637 2.474282 2.542563 3.724991 17 O 2.446759 3.582515 3.725499 3.921967 4.852561 18 H 3.172971 4.060268 4.339558 4.179142 5.349452 19 O 2.753940 2.433746 2.657645 3.360466 1.459970 20 O 2.595646 3.105169 3.541926 4.041418 2.298417 11 12 13 14 15 11 H 0.000000 12 C 2.159531 0.000000 13 H 3.063958 1.089901 0.000000 14 H 2.517752 1.089129 1.766248 0.000000 15 H 2.480178 1.088369 1.770643 1.768157 0.000000 16 O 4.094585 4.823028 4.917366 4.954860 5.771685 17 O 5.107981 6.090923 6.192179 6.304147 6.971800 18 H 5.476202 6.569617 6.758397 6.647632 7.464402 19 O 2.043192 2.374559 2.638297 3.332345 2.611718 20 O 2.329163 3.485617 3.911518 4.336870 3.584708 16 17 18 19 20 16 O 0.000000 17 O 1.422916 0.000000 18 H 1.872010 0.962076 0.000000 19 O 4.245293 5.112308 5.785261 0.000000 20 O 4.452063 5.023207 5.664731 1.300773 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.422078 1.238818 1.730791 2 6 0 -1.222294 0.560208 1.439495 3 1 0 -1.270676 -0.262919 2.154854 4 1 0 -2.154204 1.121615 1.482251 5 6 0 -0.990071 0.038609 0.034002 6 1 0 -0.884060 0.874146 -0.660997 7 6 0 0.204659 -0.899477 -0.091340 8 1 0 0.240545 -1.287450 -1.110797 9 1 0 0.048956 -1.754194 0.572015 10 6 0 1.556324 -0.295861 0.251580 11 1 0 1.548895 0.174399 1.233636 12 6 0 2.684982 -1.297514 0.135296 13 1 0 2.726863 -1.716267 -0.870077 14 1 0 2.524120 -2.113025 0.839048 15 1 0 3.641627 -0.829432 0.359520 16 8 0 -2.077395 -0.770978 -0.416186 17 8 0 -3.196617 0.074989 -0.653612 18 1 0 -3.788467 -0.180033 0.060719 19 8 0 1.867788 0.772025 -0.694000 20 8 0 1.454584 1.936283 -0.286847 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6728981 0.8724161 0.7777509 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 495.2051208660 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 = 495.1929307254 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.12D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-r008.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000514 0.000082 0.000093 Ang= -0.06 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.864810213 A.U. after 12 cycles NFock= 12 Conv=0.63D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000007209 -0.000007042 -0.000001263 2 6 -0.000018543 0.000024325 -0.000004836 3 1 0.000003297 -0.000007002 0.000000067 4 1 -0.000002756 -0.000006613 -0.000002275 5 6 -0.000008834 -0.000011062 -0.000003160 6 1 0.000004155 0.000001215 -0.000009008 7 6 0.000008084 0.000016268 -0.000003172 8 1 0.000006854 -0.000002239 -0.000002472 9 1 0.000002346 -0.000006802 -0.000003713 10 6 0.000013213 -0.000015262 -0.000011738 11 1 0.000000930 -0.000002758 0.000005667 12 6 -0.000004307 -0.000007639 0.000004527 13 1 0.000000884 -0.000005844 0.000000912 14 1 0.000002262 -0.000002046 0.000002065 15 1 -0.000001925 -0.000000419 -0.000001126 16 8 0.000039664 -0.000009551 0.000026522 17 8 -0.000031805 0.000026638 -0.000000195 18 1 0.000005986 0.000002169 -0.000007923 19 8 -0.000055073 0.000096242 0.000052565 20 8 0.000028357 -0.000082578 -0.000041447 ------------------------------------------------------------------- Cartesian Forces: Max 0.000096242 RMS 0.000022834 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000096073 RMS 0.000013254 Search for a local minimum. Step number 8 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -3.06D-07 DEPred=-2.61D-07 R= 1.17D+00 Trust test= 1.17D+00 RLast= 4.74D-03 DXMaxT set to 5.05D-01 ITU= 0 0 1 1 1 1 1 0 Eigenvalues --- 0.00249 0.00322 0.00439 0.00456 0.00504 Eigenvalues --- 0.00664 0.01144 0.03266 0.04001 0.04250 Eigenvalues --- 0.04825 0.05032 0.05531 0.05593 0.05673 Eigenvalues --- 0.05702 0.05774 0.07747 0.08016 0.08767 Eigenvalues --- 0.12682 0.15801 0.15973 0.15999 0.16004 Eigenvalues --- 0.16078 0.16190 0.16329 0.17167 0.17694 Eigenvalues --- 0.19255 0.20343 0.24225 0.24816 0.28545 Eigenvalues --- 0.29324 0.30283 0.31410 0.32390 0.33857 Eigenvalues --- 0.33996 0.34063 0.34105 0.34196 0.34228 Eigenvalues --- 0.34309 0.34372 0.34693 0.36532 0.37124 Eigenvalues --- 0.39798 0.41418 0.51558 0.60034 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-3.13284360D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.00316 0.06558 -0.11025 0.00664 0.03486 Iteration 1 RMS(Cart)= 0.00048997 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05773 0.00000 -0.00001 -0.00001 -0.00002 2.05771 R2 2.06285 0.00001 -0.00003 0.00003 0.00001 2.06285 R3 2.05751 0.00000 -0.00005 0.00002 -0.00003 2.05749 R4 2.86679 0.00000 -0.00002 -0.00001 -0.00003 2.86676 R5 2.06351 0.00001 -0.00001 0.00001 0.00000 2.06351 R6 2.88026 0.00001 -0.00003 0.00006 0.00003 2.88029 R7 2.69932 -0.00003 -0.00001 -0.00006 -0.00007 2.69924 R8 2.06240 0.00000 -0.00002 0.00002 0.00000 2.06240 R9 2.06562 0.00000 -0.00002 0.00002 0.00000 2.06562 R10 2.87148 -0.00002 -0.00003 -0.00002 -0.00005 2.87143 R11 2.05766 0.00000 -0.00003 0.00003 0.00000 2.05766 R12 2.86011 0.00001 0.00000 -0.00001 0.00000 2.86011 R13 2.75894 0.00000 -0.00001 0.00001 0.00000 2.75894 R14 2.05961 0.00000 -0.00002 0.00001 -0.00001 2.05961 R15 2.05816 0.00000 -0.00003 0.00001 -0.00001 2.05814 R16 2.05672 0.00000 -0.00002 0.00001 -0.00002 2.05670 R17 2.68892 0.00004 0.00005 0.00009 0.00014 2.68906 R18 1.81806 -0.00001 -0.00007 0.00002 -0.00005 1.81801 R19 2.45810 -0.00010 -0.00007 -0.00012 -0.00019 2.45792 A1 1.90412 0.00000 -0.00003 -0.00001 -0.00004 1.90409 A2 1.87250 0.00001 0.00003 0.00008 0.00012 1.87262 A3 1.92797 -0.00001 0.00005 -0.00005 0.00000 1.92796 A4 1.90195 0.00000 0.00001 0.00000 0.00001 1.90196 A5 1.93335 -0.00001 -0.00003 -0.00005 -0.00008 1.93327 A6 1.92270 0.00000 -0.00003 0.00004 0.00000 1.92271 A7 1.91925 0.00000 0.00000 0.00007 0.00006 1.91931 A8 1.99084 0.00001 -0.00003 0.00014 0.00011 1.99095 A9 1.95017 -0.00002 0.00005 -0.00018 -0.00013 1.95005 A10 1.92037 -0.00001 -0.00006 0.00002 -0.00005 1.92032 A11 1.88282 0.00000 -0.00002 -0.00002 -0.00004 1.88278 A12 1.79459 0.00001 0.00007 -0.00003 0.00003 1.79462 A13 1.89799 0.00001 0.00000 0.00002 0.00002 1.89801 A14 1.89621 0.00001 0.00004 0.00003 0.00007 1.89628 A15 2.01996 -0.00002 -0.00005 0.00009 0.00004 2.02001 A16 1.86878 0.00000 0.00001 -0.00005 -0.00004 1.86873 A17 1.89945 0.00000 -0.00001 -0.00007 -0.00008 1.89937 A18 1.87588 0.00000 0.00002 -0.00003 -0.00001 1.87586 A19 1.94876 0.00000 -0.00001 0.00002 0.00001 1.94878 A20 1.96396 0.00000 0.00005 -0.00006 -0.00001 1.96394 A21 1.91152 -0.00003 -0.00005 -0.00001 -0.00006 1.91145 A22 1.93928 -0.00001 0.00001 -0.00005 -0.00004 1.93925 A23 1.84388 0.00000 -0.00010 0.00011 0.00001 1.84388 A24 1.84962 0.00003 0.00009 0.00000 0.00009 1.84971 A25 1.93243 0.00001 0.00000 0.00004 0.00004 1.93247 A26 1.91321 0.00000 0.00002 -0.00002 0.00000 1.91321 A27 1.93372 0.00000 0.00001 -0.00003 -0.00002 1.93371 A28 1.89024 0.00000 -0.00001 0.00000 -0.00002 1.89022 A29 1.89811 0.00000 0.00000 0.00000 0.00000 1.89812 A30 1.89519 0.00000 -0.00001 0.00000 -0.00001 1.89518 A31 1.89059 -0.00001 -0.00003 -0.00006 -0.00010 1.89049 A32 1.77460 0.00000 -0.00004 -0.00002 -0.00006 1.77454 A33 1.96512 0.00002 0.00008 0.00001 0.00008 1.96520 D1 -0.97066 0.00000 -0.00002 -0.00003 -0.00004 -0.97070 D2 1.19614 -0.00001 -0.00012 0.00015 0.00002 1.19616 D3 -3.06096 0.00000 -0.00002 0.00007 0.00005 -3.06091 D4 -3.08254 0.00000 0.00001 0.00005 0.00006 -3.08247 D5 -0.91574 0.00000 -0.00010 0.00022 0.00013 -0.91561 D6 1.11035 0.00001 0.00000 0.00015 0.00015 1.11050 D7 1.09499 0.00000 0.00004 0.00006 0.00010 1.09509 D8 -3.02140 0.00000 -0.00007 0.00024 0.00016 -3.02123 D9 -0.99531 0.00001 0.00003 0.00016 0.00019 -0.99512 D10 3.05808 0.00000 0.00044 0.00013 0.00057 3.05865 D11 1.02977 0.00000 0.00041 0.00017 0.00057 1.03034 D12 -1.08152 0.00000 0.00039 0.00011 0.00051 -1.08101 D13 -1.05891 0.00001 0.00036 0.00033 0.00069 -1.05822 D14 -3.08722 0.00000 0.00033 0.00037 0.00070 -3.08653 D15 1.08468 0.00000 0.00032 0.00032 0.00063 1.08531 D16 0.94321 0.00001 0.00035 0.00029 0.00064 0.94385 D17 -1.08510 0.00001 0.00031 0.00033 0.00065 -1.08446 D18 3.08680 0.00001 0.00030 0.00028 0.00058 3.08738 D19 1.23970 0.00000 0.00003 0.00005 0.00008 1.23978 D20 -0.87191 0.00000 0.00001 0.00009 0.00010 -0.87180 D21 -2.90108 0.00001 0.00007 0.00010 0.00016 -2.90092 D22 0.92246 0.00000 0.00019 0.00028 0.00046 0.92293 D23 3.11722 0.00000 0.00024 0.00018 0.00042 3.11764 D24 -1.11359 0.00002 0.00035 0.00014 0.00049 -1.11310 D25 3.06528 0.00000 0.00014 0.00031 0.00045 3.06574 D26 -1.02315 0.00000 0.00019 0.00022 0.00041 -1.02274 D27 1.02923 0.00001 0.00030 0.00018 0.00048 1.02971 D28 -1.19973 0.00000 0.00016 0.00020 0.00036 -1.19937 D29 0.99502 -0.00001 0.00021 0.00010 0.00031 0.99533 D30 3.04740 0.00001 0.00032 0.00006 0.00038 3.04778 D31 1.00636 -0.00001 -0.00006 -0.00038 -0.00044 1.00592 D32 -1.07799 -0.00001 -0.00005 -0.00040 -0.00045 -1.07844 D33 3.11390 -0.00001 -0.00005 -0.00037 -0.00042 3.11348 D34 -3.07694 0.00000 -0.00002 -0.00044 -0.00046 -3.07740 D35 1.12189 0.00000 -0.00001 -0.00046 -0.00047 1.12143 D36 -0.96940 0.00000 -0.00002 -0.00043 -0.00044 -0.96985 D37 -1.08231 0.00001 -0.00008 -0.00034 -0.00042 -1.08273 D38 3.11652 0.00001 -0.00007 -0.00035 -0.00042 3.11610 D39 1.02523 0.00001 -0.00008 -0.00032 -0.00040 1.02483 D40 1.58831 -0.00001 0.00009 -0.00077 -0.00069 1.58762 D41 -0.51292 0.00000 0.00018 -0.00085 -0.00067 -0.51359 D42 -2.57218 -0.00001 0.00017 -0.00085 -0.00068 -2.57286 D43 -1.92321 0.00000 -0.00005 -0.00043 -0.00048 -1.92369 Item Value Threshold Converged? Maximum Force 0.000096 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.001758 0.001800 YES RMS Displacement 0.000490 0.001200 YES Predicted change in Energy=-4.529354D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0889 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0916 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0888 -DE/DX = 0.0 ! ! R4 R(2,5) 1.517 -DE/DX = 0.0 ! ! R5 R(5,6) 1.092 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5242 -DE/DX = 0.0 ! ! R7 R(5,16) 1.4284 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0914 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0931 -DE/DX = 0.0 ! ! R10 R(7,10) 1.5195 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0889 -DE/DX = 0.0 ! ! R12 R(10,12) 1.5135 -DE/DX = 0.0 ! ! R13 R(10,19) 1.46 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0899 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0891 -DE/DX = 0.0 ! ! R16 R(12,15) 1.0884 -DE/DX = 0.0 ! ! R17 R(16,17) 1.4229 -DE/DX = 0.0 ! ! R18 R(17,18) 0.9621 -DE/DX = 0.0 ! ! R19 R(19,20) 1.3008 -DE/DX = -0.0001 ! ! A1 A(1,2,3) 109.0983 -DE/DX = 0.0 ! ! A2 A(1,2,4) 107.2866 -DE/DX = 0.0 ! ! A3 A(1,2,5) 110.4644 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.9738 -DE/DX = 0.0 ! ! A5 A(3,2,5) 110.7727 -DE/DX = 0.0 ! ! A6 A(4,2,5) 110.1628 -DE/DX = 0.0 ! ! A7 A(2,5,6) 109.9649 -DE/DX = 0.0 ! ! A8 A(2,5,7) 114.0665 -DE/DX = 0.0 ! ! A9 A(2,5,16) 111.7366 -DE/DX = 0.0 ! ! A10 A(6,5,7) 110.0294 -DE/DX = 0.0 ! ! A11 A(6,5,16) 107.8776 -DE/DX = 0.0 ! ! A12 A(7,5,16) 102.8222 -DE/DX = 0.0 ! ! A13 A(5,7,8) 108.7468 -DE/DX = 0.0 ! ! A14 A(5,7,9) 108.6447 -DE/DX = 0.0 ! ! A15 A(5,7,10) 115.7354 -DE/DX = 0.0 ! ! A16 A(8,7,9) 107.073 -DE/DX = 0.0 ! ! A17 A(8,7,10) 108.8305 -DE/DX = 0.0 ! ! A18 A(9,7,10) 107.4798 -DE/DX = 0.0 ! ! A19 A(7,10,11) 111.6558 -DE/DX = 0.0 ! ! A20 A(7,10,12) 112.5264 -DE/DX = 0.0 ! ! A21 A(7,10,19) 109.5218 -DE/DX = 0.0 ! ! A22 A(11,10,12) 111.1127 -DE/DX = 0.0 ! ! A23 A(11,10,19) 105.6463 -DE/DX = 0.0 ! ! A24 A(12,10,19) 105.9755 -DE/DX = 0.0 ! ! A25 A(10,12,13) 110.7201 -DE/DX = 0.0 ! ! A26 A(10,12,14) 109.6187 -DE/DX = 0.0 ! ! A27 A(10,12,15) 110.7942 -DE/DX = 0.0 ! ! A28 A(13,12,14) 108.3026 -DE/DX = 0.0 ! ! A29 A(13,12,15) 108.7539 -DE/DX = 0.0 ! ! A30 A(14,12,15) 108.5862 -DE/DX = 0.0 ! ! A31 A(5,16,17) 108.3227 -DE/DX = 0.0 ! ! A32 A(16,17,18) 101.6771 -DE/DX = 0.0 ! ! A33 A(10,19,20) 112.5931 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) -55.6146 -DE/DX = 0.0 ! ! D2 D(1,2,5,7) 68.5339 -DE/DX = 0.0 ! ! D3 D(1,2,5,16) -175.38 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) -176.6163 -DE/DX = 0.0 ! ! D5 D(3,2,5,7) -52.4678 -DE/DX = 0.0 ! ! D6 D(3,2,5,16) 63.6184 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 62.7383 -DE/DX = 0.0 ! ! D8 D(4,2,5,7) -173.1133 -DE/DX = 0.0 ! ! D9 D(4,2,5,16) -57.0271 -DE/DX = 0.0 ! ! D10 D(2,5,7,8) 175.2151 -DE/DX = 0.0 ! ! D11 D(2,5,7,9) 59.0012 -DE/DX = 0.0 ! ! D12 D(2,5,7,10) -61.9663 -DE/DX = 0.0 ! ! D13 D(6,5,7,8) -60.6711 -DE/DX = 0.0 ! ! D14 D(6,5,7,9) -176.8849 -DE/DX = 0.0 ! ! D15 D(6,5,7,10) 62.1476 -DE/DX = 0.0 ! ! D16 D(16,5,7,8) 54.0421 -DE/DX = 0.0 ! ! D17 D(16,5,7,9) -62.1717 -DE/DX = 0.0 ! ! D18 D(16,5,7,10) 176.8608 -DE/DX = 0.0 ! ! D19 D(2,5,16,17) 71.0297 -DE/DX = 0.0 ! ! D20 D(6,5,16,17) -49.9565 -DE/DX = 0.0 ! ! D21 D(7,5,16,17) -166.2198 -DE/DX = 0.0 ! ! D22 D(5,7,10,11) 52.8533 -DE/DX = 0.0 ! ! D23 D(5,7,10,12) 178.6034 -DE/DX = 0.0 ! ! D24 D(5,7,10,19) -63.804 -DE/DX = 0.0 ! ! D25 D(8,7,10,11) 175.6277 -DE/DX = 0.0 ! ! D26 D(8,7,10,12) -58.6222 -DE/DX = 0.0 ! ! D27 D(8,7,10,19) 58.9705 -DE/DX = 0.0 ! ! D28 D(9,7,10,11) -68.7395 -DE/DX = 0.0 ! ! D29 D(9,7,10,12) 57.0106 -DE/DX = 0.0 ! ! D30 D(9,7,10,19) 174.6032 -DE/DX = 0.0 ! ! D31 D(7,10,12,13) 57.6604 -DE/DX = 0.0 ! ! D32 D(7,10,12,14) -61.7643 -DE/DX = 0.0 ! ! D33 D(7,10,12,15) 178.4133 -DE/DX = 0.0 ! ! D34 D(11,10,12,13) -176.2956 -DE/DX = 0.0 ! ! D35 D(11,10,12,14) 64.2797 -DE/DX = 0.0 ! ! D36 D(11,10,12,15) -55.5428 -DE/DX = 0.0 ! ! D37 D(19,10,12,13) -62.0117 -DE/DX = 0.0 ! ! D38 D(19,10,12,14) 178.5636 -DE/DX = 0.0 ! ! D39 D(19,10,12,15) 58.7411 -DE/DX = 0.0 ! ! D40 D(7,10,19,20) 91.0034 -DE/DX = 0.0 ! ! D41 D(11,10,19,20) -29.388 -DE/DX = 0.0 ! ! D42 D(12,10,19,20) -147.3751 -DE/DX = 0.0 ! ! D43 D(5,16,17,18) -110.1918 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.450924 1.158678 1.779319 2 6 0 -1.245856 0.489529 1.453687 3 1 0 -1.298436 -0.361138 2.135755 4 1 0 -2.180092 1.045945 1.509059 5 6 0 -0.997943 0.024117 0.031248 6 1 0 -0.887982 0.886566 -0.629415 7 6 0 0.201226 -0.904638 -0.118757 8 1 0 0.248533 -1.252259 -1.152210 9 1 0 0.041955 -1.785166 0.509039 10 6 0 1.547327 -0.310742 0.261039 11 1 0 1.528559 0.120656 1.260628 12 6 0 2.680560 -1.303575 0.116935 13 1 0 2.733830 -1.682486 -0.903590 14 1 0 2.515595 -2.146526 0.786579 15 1 0 3.633307 -0.841681 0.368874 16 8 0 -2.077941 -0.770570 -0.461147 17 8 0 -3.197702 0.080584 -0.676464 18 1 0 -3.795689 -0.204058 0.021377 19 8 0 1.864397 0.794328 -0.638848 20 8 0 1.443138 1.940457 -0.190587 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088904 0.000000 3 H 1.776278 1.091612 0.000000 4 H 1.753788 1.088790 1.774810 0.000000 5 C 2.154579 1.517038 2.160479 2.150706 0.000000 6 H 2.463141 2.150587 3.061275 2.503602 1.091964 7 C 2.878414 2.551535 2.761740 3.482131 1.524170 8 H 3.859498 3.472424 3.741380 4.273443 2.140891 9 H 3.243880 2.779399 2.543759 3.735335 2.140836 10 C 2.908157 3.140814 3.408147 4.158342 2.577467 11 H 2.294533 2.805479 2.998311 3.830401 2.811389 12 C 4.316527 4.518724 4.560288 5.575320 3.911713 13 H 5.041118 5.110020 5.219459 6.116522 4.208628 14 H 4.550839 4.641371 4.422071 5.723925 4.198472 15 H 4.761485 5.172540 5.260692 6.217618 4.723566 16 O 3.374740 2.438608 2.742109 2.681767 1.428417 17 O 3.839003 2.917959 3.422120 2.596914 2.311489 18 H 4.016822 3.005699 3.275903 2.527025 2.807052 19 O 3.367640 3.761021 4.363146 4.586361 3.038955 20 O 2.842390 3.469800 4.269126 4.100822 3.111342 6 7 8 9 10 6 H 0.000000 7 C 2.157674 0.000000 8 H 2.477813 1.091376 0.000000 9 H 3.049429 1.093081 1.756819 0.000000 10 C 2.856079 1.519521 2.137894 2.121691 0.000000 11 H 3.162048 2.171576 3.056983 2.531212 1.088868 12 C 4.253028 2.522261 2.743741 2.710703 1.513506 13 H 4.448901 2.763167 2.534484 3.041752 2.155419 14 H 4.773784 2.778168 3.114190 2.515254 2.140989 15 H 4.942213 3.467121 3.733492 3.715860 2.155189 16 O 2.047051 2.308637 2.474282 2.542563 3.724991 17 O 2.446759 3.582515 3.725499 3.921967 4.852561 18 H 3.172971 4.060268 4.339558 4.179142 5.349452 19 O 2.753940 2.433746 2.657645 3.360466 1.459970 20 O 2.595646 3.105169 3.541926 4.041418 2.298417 11 12 13 14 15 11 H 0.000000 12 C 2.159531 0.000000 13 H 3.063958 1.089901 0.000000 14 H 2.517752 1.089129 1.766248 0.000000 15 H 2.480178 1.088369 1.770643 1.768157 0.000000 16 O 4.094585 4.823028 4.917366 4.954860 5.771685 17 O 5.107981 6.090923 6.192179 6.304147 6.971800 18 H 5.476202 6.569617 6.758397 6.647632 7.464402 19 O 2.043192 2.374559 2.638297 3.332345 2.611718 20 O 2.329163 3.485617 3.911518 4.336870 3.584708 16 17 18 19 20 16 O 0.000000 17 O 1.422916 0.000000 18 H 1.872010 0.962076 0.000000 19 O 4.245293 5.112308 5.785261 0.000000 20 O 4.452063 5.023207 5.664731 1.300773 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.422078 1.238818 1.730791 2 6 0 -1.222294 0.560208 1.439495 3 1 0 -1.270676 -0.262919 2.154854 4 1 0 -2.154204 1.121615 1.482251 5 6 0 -0.990071 0.038609 0.034002 6 1 0 -0.884060 0.874146 -0.660997 7 6 0 0.204659 -0.899477 -0.091340 8 1 0 0.240545 -1.287450 -1.110797 9 1 0 0.048956 -1.754194 0.572015 10 6 0 1.556324 -0.295861 0.251580 11 1 0 1.548895 0.174399 1.233636 12 6 0 2.684982 -1.297514 0.135296 13 1 0 2.726863 -1.716267 -0.870077 14 1 0 2.524120 -2.113025 0.839048 15 1 0 3.641627 -0.829432 0.359520 16 8 0 -2.077395 -0.770978 -0.416186 17 8 0 -3.196617 0.074989 -0.653612 18 1 0 -3.788467 -0.180033 0.060719 19 8 0 1.867788 0.772025 -0.694000 20 8 0 1.454584 1.936283 -0.286847 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6728981 0.8724161 0.7777509 ********************************************************************** 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 -- -19.37555 -19.32447 -19.31346 -19.31129 -10.36504 Alpha occ. eigenvalues -- -10.34625 -10.30360 -10.29774 -10.28036 -1.31053 Alpha occ. eigenvalues -- -1.23784 -1.02497 -0.99799 -0.89152 -0.85154 Alpha occ. eigenvalues -- -0.80586 -0.72588 -0.68699 -0.64448 -0.62750 Alpha occ. eigenvalues -- -0.60201 -0.58405 -0.56404 -0.54975 -0.54819 Alpha occ. eigenvalues -- -0.51778 -0.50271 -0.49143 -0.48282 -0.47232 Alpha occ. eigenvalues -- -0.45795 -0.44351 -0.42699 -0.39460 -0.37018 Alpha occ. eigenvalues -- -0.36556 -0.35590 Alpha virt. eigenvalues -- 0.02681 0.03193 0.03871 0.04282 0.05242 Alpha virt. eigenvalues -- 0.05633 0.05794 0.06625 0.06911 0.07775 Alpha virt. eigenvalues -- 0.08237 0.10126 0.10492 0.10902 0.11161 Alpha virt. eigenvalues -- 0.11536 0.11710 0.12290 0.12778 0.13378 Alpha virt. eigenvalues -- 0.13550 0.14218 0.14611 0.14874 0.15100 Alpha virt. eigenvalues -- 0.15474 0.15648 0.16333 0.16550 0.17469 Alpha virt. eigenvalues -- 0.18697 0.18903 0.19800 0.20118 0.20581 Alpha virt. eigenvalues -- 0.21017 0.21488 0.22300 0.22706 0.23003 Alpha virt. eigenvalues -- 0.23908 0.24410 0.24495 0.25401 0.25770 Alpha virt. eigenvalues -- 0.25915 0.26686 0.27091 0.27590 0.28146 Alpha virt. eigenvalues -- 0.28501 0.29293 0.29587 0.29769 0.30134 Alpha virt. eigenvalues -- 0.30722 0.31385 0.31829 0.32299 0.32869 Alpha virt. eigenvalues -- 0.33270 0.33566 0.34424 0.35228 0.35509 Alpha virt. eigenvalues -- 0.35853 0.36507 0.37137 0.37408 0.37910 Alpha virt. eigenvalues -- 0.38127 0.38878 0.39026 0.39642 0.40550 Alpha virt. eigenvalues -- 0.40723 0.41161 0.41774 0.41855 0.42115 Alpha virt. eigenvalues -- 0.42954 0.43614 0.44142 0.44256 0.44703 Alpha virt. eigenvalues -- 0.45111 0.45213 0.45491 0.46281 0.46904 Alpha virt. eigenvalues -- 0.47162 0.47880 0.48683 0.49332 0.49596 Alpha virt. eigenvalues -- 0.50267 0.50591 0.51416 0.51940 0.52691 Alpha virt. eigenvalues -- 0.53748 0.54151 0.54803 0.55161 0.55989 Alpha virt. eigenvalues -- 0.56117 0.56719 0.57141 0.58173 0.59156 Alpha virt. eigenvalues -- 0.59365 0.60133 0.60730 0.61103 0.61395 Alpha virt. eigenvalues -- 0.62481 0.62884 0.63492 0.64441 0.65592 Alpha virt. eigenvalues -- 0.65831 0.66670 0.67194 0.68418 0.68657 Alpha virt. eigenvalues -- 0.70195 0.71193 0.71689 0.72151 0.73351 Alpha virt. eigenvalues -- 0.73634 0.75021 0.75455 0.75658 0.76418 Alpha virt. eigenvalues -- 0.77152 0.78150 0.78624 0.78975 0.79484 Alpha virt. eigenvalues -- 0.80532 0.81277 0.82063 0.82498 0.82617 Alpha virt. eigenvalues -- 0.82971 0.84191 0.84810 0.85052 0.85614 Alpha virt. eigenvalues -- 0.86220 0.87258 0.88053 0.88129 0.88687 Alpha virt. eigenvalues -- 0.90174 0.90546 0.90869 0.91741 0.92034 Alpha virt. eigenvalues -- 0.92208 0.93495 0.94266 0.94588 0.95080 Alpha virt. eigenvalues -- 0.95697 0.96159 0.96936 0.97423 0.98630 Alpha virt. eigenvalues -- 0.98896 1.00096 1.00495 1.00613 1.01335 Alpha virt. eigenvalues -- 1.02009 1.02884 1.03186 1.03653 1.04279 Alpha virt. eigenvalues -- 1.04978 1.05317 1.06444 1.06936 1.07305 Alpha virt. eigenvalues -- 1.07845 1.08650 1.09239 1.10055 1.10941 Alpha virt. eigenvalues -- 1.11516 1.12374 1.12780 1.12946 1.13999 Alpha virt. eigenvalues -- 1.15034 1.15510 1.16576 1.17940 1.18305 Alpha virt. eigenvalues -- 1.18482 1.19377 1.19491 1.20610 1.21540 Alpha virt. eigenvalues -- 1.22221 1.22622 1.24563 1.25057 1.25432 Alpha virt. eigenvalues -- 1.26822 1.27564 1.28086 1.28575 1.29329 Alpha virt. eigenvalues -- 1.30414 1.32214 1.32780 1.33326 1.33842 Alpha virt. eigenvalues -- 1.34288 1.35704 1.36750 1.37603 1.38577 Alpha virt. eigenvalues -- 1.39537 1.40058 1.40942 1.41505 1.42895 Alpha virt. eigenvalues -- 1.43933 1.44089 1.45240 1.46006 1.46278 Alpha virt. eigenvalues -- 1.47462 1.47948 1.49108 1.49244 1.50328 Alpha virt. eigenvalues -- 1.50916 1.51945 1.52726 1.53510 1.54386 Alpha virt. eigenvalues -- 1.55107 1.55557 1.56365 1.56733 1.57568 Alpha virt. eigenvalues -- 1.58250 1.58987 1.59610 1.60064 1.60957 Alpha virt. eigenvalues -- 1.61029 1.61532 1.62827 1.63876 1.64331 Alpha virt. eigenvalues -- 1.65070 1.65772 1.66810 1.67698 1.68129 Alpha virt. eigenvalues -- 1.69723 1.70032 1.71222 1.71877 1.72407 Alpha virt. eigenvalues -- 1.73581 1.73964 1.74582 1.75955 1.76960 Alpha virt. eigenvalues -- 1.77306 1.78250 1.79921 1.80918 1.81188 Alpha virt. eigenvalues -- 1.81958 1.82693 1.83453 1.85300 1.85348 Alpha virt. eigenvalues -- 1.85874 1.86134 1.87099 1.88653 1.89764 Alpha virt. eigenvalues -- 1.90833 1.90945 1.91353 1.92864 1.94085 Alpha virt. eigenvalues -- 1.95294 1.96688 1.97853 1.98505 1.99890 Alpha virt. eigenvalues -- 2.01710 2.01837 2.02158 2.04202 2.05431 Alpha virt. eigenvalues -- 2.07088 2.08107 2.08595 2.09927 2.10196 Alpha virt. eigenvalues -- 2.11059 2.12743 2.13674 2.14841 2.15197 Alpha virt. eigenvalues -- 2.15729 2.16963 2.18313 2.18951 2.19503 Alpha virt. eigenvalues -- 2.21065 2.21296 2.22011 2.23840 2.25357 Alpha virt. eigenvalues -- 2.26180 2.27158 2.27940 2.29077 2.29618 Alpha virt. eigenvalues -- 2.32553 2.33024 2.35209 2.35692 2.36417 Alpha virt. eigenvalues -- 2.37972 2.38526 2.39844 2.40466 2.41412 Alpha virt. eigenvalues -- 2.43246 2.44750 2.45415 2.46306 2.49274 Alpha virt. eigenvalues -- 2.50673 2.51326 2.52128 2.53691 2.56493 Alpha virt. eigenvalues -- 2.57283 2.58656 2.59226 2.60454 2.62838 Alpha virt. eigenvalues -- 2.65810 2.66853 2.68532 2.69484 2.70707 Alpha virt. eigenvalues -- 2.73506 2.75239 2.76191 2.78921 2.79289 Alpha virt. eigenvalues -- 2.80531 2.84049 2.86007 2.88337 2.89493 Alpha virt. eigenvalues -- 2.91361 2.94107 2.96068 2.97645 2.98961 Alpha virt. eigenvalues -- 3.01269 3.02877 3.05014 3.05527 3.11627 Alpha virt. eigenvalues -- 3.11847 3.12973 3.15074 3.19202 3.19351 Alpha virt. eigenvalues -- 3.21775 3.22908 3.26380 3.27450 3.28805 Alpha virt. eigenvalues -- 3.29428 3.31550 3.32496 3.32949 3.34575 Alpha virt. eigenvalues -- 3.36085 3.36610 3.38890 3.39901 3.43039 Alpha virt. eigenvalues -- 3.43453 3.45052 3.46251 3.47337 3.47935 Alpha virt. eigenvalues -- 3.49514 3.51033 3.52106 3.53312 3.54327 Alpha virt. eigenvalues -- 3.55688 3.57850 3.58553 3.59250 3.60316 Alpha virt. eigenvalues -- 3.61302 3.62645 3.64448 3.66151 3.68053 Alpha virt. eigenvalues -- 3.69410 3.70583 3.71748 3.72587 3.73570 Alpha virt. eigenvalues -- 3.74992 3.75398 3.76655 3.77313 3.80125 Alpha virt. eigenvalues -- 3.81902 3.82715 3.83567 3.84700 3.85187 Alpha virt. eigenvalues -- 3.87702 3.89146 3.91251 3.92965 3.94192 Alpha virt. eigenvalues -- 3.95690 3.96151 3.97353 3.98355 4.01107 Alpha virt. eigenvalues -- 4.01957 4.02782 4.05145 4.05301 4.05855 Alpha virt. eigenvalues -- 4.07240 4.08246 4.09534 4.10737 4.12028 Alpha virt. eigenvalues -- 4.12822 4.13379 4.13969 4.15190 4.17831 Alpha virt. eigenvalues -- 4.20803 4.20886 4.23423 4.23950 4.25502 Alpha virt. eigenvalues -- 4.26825 4.29418 4.31334 4.34040 4.34900 Alpha virt. eigenvalues -- 4.35968 4.36851 4.38340 4.40581 4.42997 Alpha virt. eigenvalues -- 4.43694 4.45135 4.47212 4.48616 4.49232 Alpha virt. eigenvalues -- 4.51922 4.53579 4.54083 4.55064 4.56880 Alpha virt. eigenvalues -- 4.59226 4.59909 4.61114 4.61615 4.64654 Alpha virt. eigenvalues -- 4.66411 4.67742 4.68877 4.69864 4.70548 Alpha virt. eigenvalues -- 4.72229 4.73687 4.75460 4.76277 4.78615 Alpha virt. eigenvalues -- 4.79175 4.83625 4.85222 4.88695 4.89683 Alpha virt. eigenvalues -- 4.90827 4.92476 4.94536 4.96070 4.96798 Alpha virt. eigenvalues -- 5.00031 5.01135 5.02275 5.03695 5.05209 Alpha virt. eigenvalues -- 5.07104 5.08448 5.10205 5.10780 5.12240 Alpha virt. eigenvalues -- 5.14360 5.15946 5.17793 5.18746 5.20603 Alpha virt. eigenvalues -- 5.21628 5.23520 5.24869 5.25425 5.27650 Alpha virt. eigenvalues -- 5.28359 5.29014 5.31320 5.32712 5.35351 Alpha virt. eigenvalues -- 5.37130 5.38264 5.42028 5.43021 5.45812 Alpha virt. eigenvalues -- 5.50448 5.53364 5.54453 5.57140 5.58524 Alpha virt. eigenvalues -- 5.59208 5.63405 5.64451 5.68534 5.68824 Alpha virt. eigenvalues -- 5.78193 5.79432 5.81033 5.85556 5.88040 Alpha virt. eigenvalues -- 5.88780 5.91269 5.93452 5.95727 5.96078 Alpha virt. eigenvalues -- 6.00320 6.01111 6.04811 6.08220 6.10627 Alpha virt. eigenvalues -- 6.16704 6.21184 6.24557 6.26443 6.29459 Alpha virt. eigenvalues -- 6.31965 6.32351 6.35694 6.42385 6.43429 Alpha virt. eigenvalues -- 6.45131 6.47610 6.50418 6.50566 6.55048 Alpha virt. eigenvalues -- 6.57526 6.58910 6.63140 6.63878 6.64578 Alpha virt. eigenvalues -- 6.66195 6.67338 6.69434 6.73168 6.75673 Alpha virt. eigenvalues -- 6.82509 6.83332 6.83814 6.90245 6.91773 Alpha virt. eigenvalues -- 6.92198 6.94090 6.97486 6.99629 7.01640 Alpha virt. eigenvalues -- 7.03649 7.09351 7.10744 7.14706 7.19591 Alpha virt. eigenvalues -- 7.19859 7.24420 7.27202 7.29066 7.35378 Alpha virt. eigenvalues -- 7.38331 7.48745 7.50714 7.58618 7.74935 Alpha virt. eigenvalues -- 7.81676 7.88129 7.92809 8.23364 8.33781 Alpha virt. eigenvalues -- 8.37132 13.76382 14.88719 15.27111 15.50533 Alpha virt. eigenvalues -- 17.43118 17.50431 17.62794 18.10714 19.07632 Beta occ. eigenvalues -- -19.36646 -19.31342 -19.31129 -19.30775 -10.36535 Beta occ. eigenvalues -- -10.34625 -10.30333 -10.29767 -10.28037 -1.28198 Beta occ. eigenvalues -- -1.23779 -1.02442 -0.97385 -0.88065 -0.84400 Beta occ. eigenvalues -- -0.80523 -0.72172 -0.68438 -0.64052 -0.61418 Beta occ. eigenvalues -- -0.58173 -0.57160 -0.55762 -0.54616 -0.53140 Beta occ. eigenvalues -- -0.50633 -0.49908 -0.48520 -0.47661 -0.46667 Beta occ. eigenvalues -- -0.45171 -0.43571 -0.42486 -0.39375 -0.35665 Beta occ. eigenvalues -- -0.35041 Beta virt. eigenvalues -- -0.03360 0.02696 0.03194 0.03910 0.04292 Beta virt. eigenvalues -- 0.05247 0.05684 0.05801 0.06645 0.06925 Beta virt. eigenvalues -- 0.07788 0.08256 0.10134 0.10547 0.10925 Beta virt. eigenvalues -- 0.11227 0.11575 0.11777 0.12307 0.12788 Beta virt. eigenvalues -- 0.13467 0.13549 0.14274 0.14638 0.14976 Beta virt. eigenvalues -- 0.15156 0.15568 0.15834 0.16372 0.16551 Beta virt. eigenvalues -- 0.17583 0.18877 0.18956 0.19834 0.20253 Beta virt. eigenvalues -- 0.20711 0.21107 0.21667 0.22461 0.22770 Beta virt. eigenvalues -- 0.23076 0.23971 0.24612 0.24812 0.25478 Beta virt. eigenvalues -- 0.25828 0.25931 0.26731 0.27218 0.27833 Beta virt. eigenvalues -- 0.28245 0.28561 0.29309 0.29652 0.29818 Beta virt. eigenvalues -- 0.30199 0.30953 0.31404 0.31913 0.32339 Beta virt. eigenvalues -- 0.33017 0.33300 0.33610 0.34433 0.35253 Beta virt. eigenvalues -- 0.35540 0.35860 0.36607 0.37143 0.37438 Beta virt. eigenvalues -- 0.37937 0.38205 0.38992 0.39052 0.39657 Beta virt. eigenvalues -- 0.40566 0.40753 0.41253 0.41843 0.41877 Beta virt. eigenvalues -- 0.42172 0.42970 0.43642 0.44188 0.44277 Beta virt. eigenvalues -- 0.44738 0.45134 0.45218 0.45549 0.46337 Beta virt. eigenvalues -- 0.46922 0.47195 0.47906 0.48684 0.49352 Beta virt. eigenvalues -- 0.49655 0.50272 0.50617 0.51451 0.51981 Beta virt. eigenvalues -- 0.52734 0.53746 0.54190 0.54829 0.55189 Beta virt. eigenvalues -- 0.56018 0.56145 0.56804 0.57181 0.58192 Beta virt. eigenvalues -- 0.59228 0.59457 0.60159 0.60759 0.61132 Beta virt. eigenvalues -- 0.61439 0.62510 0.63051 0.63542 0.64535 Beta virt. eigenvalues -- 0.65622 0.65911 0.66697 0.67229 0.68468 Beta virt. eigenvalues -- 0.68689 0.70317 0.71224 0.71724 0.72204 Beta virt. eigenvalues -- 0.73376 0.73684 0.75113 0.75471 0.75721 Beta virt. eigenvalues -- 0.76604 0.77211 0.78251 0.78667 0.79218 Beta virt. eigenvalues -- 0.79538 0.80577 0.81351 0.82253 0.82575 Beta virt. eigenvalues -- 0.82654 0.83045 0.84246 0.84891 0.85122 Beta virt. eigenvalues -- 0.85633 0.86332 0.87356 0.88093 0.88333 Beta virt. eigenvalues -- 0.88749 0.90249 0.90569 0.90962 0.91793 Beta virt. eigenvalues -- 0.92185 0.92291 0.93531 0.94417 0.94684 Beta virt. eigenvalues -- 0.95126 0.95766 0.96280 0.97000 0.97486 Beta virt. eigenvalues -- 0.98702 0.98981 1.00156 1.00558 1.00678 Beta virt. eigenvalues -- 1.01365 1.02042 1.02931 1.03279 1.03729 Beta virt. eigenvalues -- 1.04343 1.05100 1.05365 1.06601 1.07087 Beta virt. eigenvalues -- 1.07361 1.07879 1.08737 1.09324 1.10145 Beta virt. eigenvalues -- 1.11036 1.11547 1.12397 1.12817 1.13037 Beta virt. eigenvalues -- 1.14063 1.15084 1.15640 1.16604 1.18009 Beta virt. eigenvalues -- 1.18378 1.18502 1.19443 1.19535 1.20748 Beta virt. eigenvalues -- 1.21583 1.22237 1.22682 1.24642 1.25138 Beta virt. eigenvalues -- 1.25504 1.26946 1.27599 1.28162 1.28625 Beta virt. eigenvalues -- 1.29332 1.30436 1.32354 1.32870 1.33396 Beta virt. eigenvalues -- 1.33938 1.34362 1.35758 1.36792 1.37623 Beta virt. eigenvalues -- 1.38601 1.39553 1.40213 1.41067 1.41565 Beta virt. eigenvalues -- 1.42899 1.43965 1.44167 1.45320 1.46163 Beta virt. eigenvalues -- 1.46572 1.47551 1.47999 1.49193 1.49357 Beta virt. eigenvalues -- 1.50357 1.50958 1.52041 1.52747 1.53609 Beta virt. eigenvalues -- 1.54451 1.55173 1.55663 1.56414 1.56768 Beta virt. eigenvalues -- 1.57608 1.58297 1.59043 1.59653 1.60116 Beta virt. eigenvalues -- 1.60981 1.61092 1.61580 1.62877 1.63893 Beta virt. eigenvalues -- 1.64375 1.65099 1.65810 1.66881 1.67742 Beta virt. eigenvalues -- 1.68226 1.69831 1.70122 1.71297 1.71974 Beta virt. eigenvalues -- 1.72529 1.73628 1.74052 1.74668 1.76034 Beta virt. eigenvalues -- 1.77072 1.77351 1.78286 1.80024 1.80966 Beta virt. eigenvalues -- 1.81336 1.82067 1.82820 1.83538 1.85353 Beta virt. eigenvalues -- 1.85427 1.85961 1.86226 1.87189 1.88719 Beta virt. eigenvalues -- 1.89833 1.90963 1.91045 1.91452 1.92944 Beta virt. eigenvalues -- 1.94259 1.95353 1.96757 1.97960 1.98766 Beta virt. eigenvalues -- 2.00066 2.01856 2.02192 2.02231 2.04308 Beta virt. eigenvalues -- 2.05577 2.07237 2.08299 2.08743 2.10123 Beta virt. eigenvalues -- 2.10339 2.11253 2.13127 2.13786 2.14986 Beta virt. eigenvalues -- 2.15465 2.16376 2.17606 2.18912 2.19378 Beta virt. eigenvalues -- 2.19734 2.21288 2.21673 2.22082 2.24396 Beta virt. eigenvalues -- 2.25598 2.26345 2.27680 2.28238 2.29265 Beta virt. eigenvalues -- 2.30258 2.32681 2.33238 2.35505 2.35917 Beta virt. eigenvalues -- 2.36570 2.38194 2.38662 2.40092 2.40765 Beta virt. eigenvalues -- 2.41658 2.43717 2.44895 2.45661 2.46764 Beta virt. eigenvalues -- 2.49406 2.50908 2.51568 2.52642 2.53865 Beta virt. eigenvalues -- 2.56655 2.57641 2.59076 2.59472 2.60714 Beta virt. eigenvalues -- 2.63211 2.65894 2.67013 2.68618 2.69571 Beta virt. eigenvalues -- 2.70940 2.73708 2.75397 2.76446 2.79092 Beta virt. eigenvalues -- 2.79841 2.80783 2.84411 2.86275 2.88812 Beta virt. eigenvalues -- 2.89679 2.91542 2.94297 2.96324 2.97865 Beta virt. eigenvalues -- 2.99191 3.01598 3.03176 3.05505 3.05608 Beta virt. eigenvalues -- 3.11715 3.12004 3.13095 3.15117 3.19237 Beta virt. eigenvalues -- 3.19928 3.22035 3.23082 3.26452 3.27633 Beta virt. eigenvalues -- 3.28963 3.29620 3.31819 3.32949 3.33294 Beta virt. eigenvalues -- 3.34901 3.36249 3.36913 3.38940 3.40160 Beta virt. eigenvalues -- 3.43067 3.43622 3.45179 3.46294 3.47440 Beta virt. eigenvalues -- 3.48076 3.49548 3.51230 3.52172 3.53388 Beta virt. eigenvalues -- 3.54382 3.55750 3.57935 3.58580 3.59289 Beta virt. eigenvalues -- 3.60416 3.61366 3.62702 3.64568 3.66196 Beta virt. eigenvalues -- 3.68100 3.69515 3.70675 3.71772 3.72625 Beta virt. eigenvalues -- 3.73618 3.75025 3.75434 3.76764 3.77363 Beta virt. eigenvalues -- 3.80155 3.81945 3.82759 3.83607 3.84741 Beta virt. eigenvalues -- 3.85252 3.87764 3.89191 3.91383 3.93018 Beta virt. eigenvalues -- 3.94245 3.95713 3.96178 3.97407 3.98401 Beta virt. eigenvalues -- 4.01220 4.02046 4.02915 4.05200 4.05346 Beta virt. eigenvalues -- 4.05967 4.07324 4.08273 4.09623 4.10798 Beta virt. eigenvalues -- 4.12192 4.12871 4.13436 4.14036 4.15318 Beta virt. eigenvalues -- 4.17944 4.20866 4.21096 4.23480 4.24048 Beta virt. eigenvalues -- 4.25640 4.27161 4.29583 4.31615 4.34162 Beta virt. eigenvalues -- 4.35075 4.36103 4.36906 4.38525 4.40980 Beta virt. eigenvalues -- 4.43268 4.43885 4.45805 4.47530 4.48697 Beta virt. eigenvalues -- 4.50013 4.52227 4.53730 4.54430 4.55303 Beta virt. eigenvalues -- 4.56965 4.59337 4.60232 4.61369 4.62045 Beta virt. eigenvalues -- 4.64723 4.66624 4.67902 4.68963 4.70091 Beta virt. eigenvalues -- 4.70772 4.72579 4.74000 4.75641 4.77302 Beta virt. eigenvalues -- 4.78745 4.79233 4.83851 4.85404 4.88830 Beta virt. eigenvalues -- 4.89908 4.90953 4.92605 4.94750 4.96155 Beta virt. eigenvalues -- 4.96888 5.00197 5.01243 5.02362 5.03727 Beta virt. eigenvalues -- 5.05258 5.07255 5.08559 5.10249 5.10882 Beta virt. eigenvalues -- 5.12292 5.14486 5.15988 5.17937 5.18861 Beta virt. eigenvalues -- 5.20631 5.21650 5.23571 5.24949 5.25476 Beta virt. eigenvalues -- 5.27742 5.28487 5.29055 5.31467 5.32793 Beta virt. eigenvalues -- 5.35390 5.37172 5.38303 5.42084 5.43109 Beta virt. eigenvalues -- 5.45871 5.50526 5.53407 5.54493 5.57224 Beta virt. eigenvalues -- 5.58561 5.59287 5.63446 5.64497 5.68594 Beta virt. eigenvalues -- 5.69158 5.78358 5.79860 5.81205 5.85692 Beta virt. eigenvalues -- 5.88401 5.89437 5.91652 5.93865 5.96151 Beta virt. eigenvalues -- 5.97089 6.00390 6.01613 6.05212 6.08825 Beta virt. eigenvalues -- 6.10789 6.16779 6.23490 6.25501 6.29083 Beta virt. eigenvalues -- 6.30230 6.32574 6.33113 6.38214 6.42789 Beta virt. eigenvalues -- 6.43676 6.45914 6.48863 6.50673 6.51630 Beta virt. eigenvalues -- 6.56626 6.58103 6.59743 6.63259 6.64806 Beta virt. eigenvalues -- 6.66067 6.67316 6.67473 6.70303 6.74906 Beta virt. eigenvalues -- 6.76165 6.83618 6.87324 6.88525 6.90459 Beta virt. eigenvalues -- 6.92261 6.93726 6.94258 6.98753 7.00156 Beta virt. eigenvalues -- 7.03661 7.06003 7.09762 7.11147 7.18406 Beta virt. eigenvalues -- 7.19679 7.22267 7.25604 7.28245 7.30701 Beta virt. eigenvalues -- 7.35433 7.39787 7.50458 7.52088 7.58668 Beta virt. eigenvalues -- 7.74950 7.82545 7.88193 7.94138 8.23371 Beta virt. eigenvalues -- 8.34810 8.37138 13.79159 14.88723 15.28549 Beta virt. eigenvalues -- 15.50536 17.43131 17.50440 17.62805 18.10721 Beta virt. eigenvalues -- 19.07652 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.402746 0.303039 -0.031594 -0.038770 0.091700 0.006700 2 C 0.303039 6.117656 0.381050 0.492809 -0.125995 -0.121107 3 H -0.031594 0.381050 0.402137 0.013678 -0.017964 -0.010220 4 H -0.038770 0.492809 0.013678 0.410806 -0.103336 -0.027630 5 C 0.091700 -0.125995 -0.017964 -0.103336 5.859430 0.295142 6 H 0.006700 -0.121107 -0.010220 -0.027630 0.295142 0.610879 7 C -0.000205 0.123333 0.003674 0.004997 -0.178651 -0.023934 8 H 0.003600 0.028397 0.006223 0.002172 -0.125721 -0.031236 9 H 0.008087 -0.104705 -0.043258 -0.010011 -0.074970 0.057287 10 C -0.023277 -0.047271 -0.011196 0.004020 -0.042014 0.035264 11 H -0.003970 0.010910 0.005328 0.003034 0.012398 -0.012225 12 C -0.002143 -0.014086 0.003382 -0.001703 0.007754 0.006699 13 H -0.000718 -0.000806 0.000037 -0.000090 0.010674 0.001011 14 H 0.001143 0.003901 0.001363 -0.000181 0.000480 -0.002082 15 H -0.000620 -0.000947 -0.000005 0.000084 -0.002352 0.000474 16 O -0.015859 0.061522 0.027931 0.019211 -0.111891 -0.030780 17 O 0.000891 -0.007902 -0.006956 -0.013691 -0.058202 -0.015547 18 H -0.002560 0.024329 0.002497 0.015729 -0.017581 0.000375 19 O -0.002087 0.009828 -0.000528 -0.000042 -0.012196 -0.002579 20 O -0.010263 -0.002424 0.000662 0.001745 -0.007118 -0.005496 7 8 9 10 11 12 1 H -0.000205 0.003600 0.008087 -0.023277 -0.003970 -0.002143 2 C 0.123333 0.028397 -0.104705 -0.047271 0.010910 -0.014086 3 H 0.003674 0.006223 -0.043258 -0.011196 0.005328 0.003382 4 H 0.004997 0.002172 -0.010011 0.004020 0.003034 -0.001703 5 C -0.178651 -0.125721 -0.074970 -0.042014 0.012398 0.007754 6 H -0.023934 -0.031236 0.057287 0.035264 -0.012225 0.006699 7 C 5.989027 0.559155 0.098896 -0.163167 -0.003517 0.038219 8 H 0.559155 0.636868 -0.152022 -0.126844 0.024524 -0.062763 9 H 0.098896 -0.152022 0.880675 0.100363 -0.056457 0.029256 10 C -0.163167 -0.126844 0.100363 5.890909 0.323120 -0.411348 11 H -0.003517 0.024524 -0.056457 0.323120 0.621232 -0.145656 12 C 0.038219 -0.062763 0.029256 -0.411348 -0.145656 6.418988 13 H -0.034814 -0.039647 0.004835 -0.035032 -0.012361 0.420707 14 H 0.015126 0.006268 -0.030025 -0.004166 0.016673 0.369996 15 H 0.000595 -0.004692 0.005537 -0.058386 -0.033444 0.470847 16 O -0.028550 0.007513 -0.013132 -0.002626 -0.003655 -0.003873 17 O -0.034095 -0.010417 0.002410 0.003239 0.000533 -0.000644 18 H 0.003275 -0.000159 -0.001441 0.000530 0.000465 -0.000123 19 O 0.133267 0.014713 -0.007114 -0.128317 -0.108038 0.055853 20 O 0.002083 0.004119 0.001787 -0.038945 -0.019301 0.008754 13 14 15 16 17 18 1 H -0.000718 0.001143 -0.000620 -0.015859 0.000891 -0.002560 2 C -0.000806 0.003901 -0.000947 0.061522 -0.007902 0.024329 3 H 0.000037 0.001363 -0.000005 0.027931 -0.006956 0.002497 4 H -0.000090 -0.000181 0.000084 0.019211 -0.013691 0.015729 5 C 0.010674 0.000480 -0.002352 -0.111891 -0.058202 -0.017581 6 H 0.001011 -0.002082 0.000474 -0.030780 -0.015547 0.000375 7 C -0.034814 0.015126 0.000595 -0.028550 -0.034095 0.003275 8 H -0.039647 0.006268 -0.004692 0.007513 -0.010417 -0.000159 9 H 0.004835 -0.030025 0.005537 -0.013132 0.002410 -0.001441 10 C -0.035032 -0.004166 -0.058386 -0.002626 0.003239 0.000530 11 H -0.012361 0.016673 -0.033444 -0.003655 0.000533 0.000465 12 C 0.420707 0.369996 0.470847 -0.003873 -0.000644 -0.000123 13 H 0.419322 -0.001796 -0.008306 -0.000179 -0.000112 0.000050 14 H -0.001796 0.362038 -0.009111 0.000061 -0.000016 -0.000025 15 H -0.008306 -0.009111 0.389031 0.000210 -0.000002 -0.000021 16 O -0.000179 0.000061 0.000210 8.726306 -0.157115 0.025700 17 O -0.000112 -0.000016 -0.000002 -0.157115 8.453307 0.173850 18 H 0.000050 -0.000025 -0.000021 0.025700 0.173850 0.601543 19 O 0.019968 -0.006675 0.022406 0.000829 0.000665 0.000101 20 O -0.001562 -0.001763 -0.001843 0.001802 0.000552 0.000018 19 20 1 H -0.002087 -0.010263 2 C 0.009828 -0.002424 3 H -0.000528 0.000662 4 H -0.000042 0.001745 5 C -0.012196 -0.007118 6 H -0.002579 -0.005496 7 C 0.133267 0.002083 8 H 0.014713 0.004119 9 H -0.007114 0.001787 10 C -0.128317 -0.038945 11 H -0.108038 -0.019301 12 C 0.055853 0.008754 13 H 0.019968 -0.001562 14 H -0.006675 -0.001763 15 H 0.022406 -0.001843 16 O 0.000829 0.001802 17 O 0.000665 0.000552 18 H 0.000101 0.000018 19 O 8.597819 -0.307142 20 O -0.307142 8.740674 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.000605 0.001136 -0.000092 0.000257 -0.000514 -0.000825 2 C 0.001136 -0.000686 -0.000775 -0.001539 -0.000490 0.000147 3 H -0.000092 -0.000775 -0.000053 -0.000261 0.000254 0.000471 4 H 0.000257 -0.001539 -0.000261 0.000504 -0.000597 0.000683 5 C -0.000514 -0.000490 0.000254 -0.000597 0.015491 -0.000216 6 H -0.000825 0.000147 0.000471 0.000683 -0.000216 0.000475 7 C -0.000425 -0.003033 -0.001248 -0.000484 -0.009955 -0.004984 8 H -0.000299 -0.002660 -0.000055 -0.000420 0.005217 0.003127 9 H 0.000291 0.002704 0.000616 0.000810 -0.001957 -0.001137 10 C -0.000320 -0.000047 0.000995 0.000560 0.003024 0.001672 11 H 0.000895 0.003746 0.000438 0.000490 -0.002863 -0.001481 12 C 0.000069 0.001624 -0.000053 0.000127 -0.004991 -0.001229 13 H 0.000063 0.000353 0.000038 0.000029 -0.000876 -0.000293 14 H -0.000114 -0.000506 -0.000071 -0.000039 0.000984 0.000223 15 H 0.000021 0.000229 -0.000014 0.000017 -0.000474 -0.000126 16 O 0.000064 -0.000261 -0.000148 0.000050 -0.001032 -0.000137 17 O 0.000013 0.000012 0.000007 -0.000121 -0.000318 0.000155 18 H -0.000002 0.000102 0.000001 0.000021 -0.000065 -0.000007 19 O -0.000152 -0.001663 0.000046 -0.000180 0.008111 0.005231 20 O -0.000515 -0.000448 -0.000299 -0.000251 -0.003498 -0.003723 7 8 9 10 11 12 1 H -0.000425 -0.000299 0.000291 -0.000320 0.000895 0.000069 2 C -0.003033 -0.002660 0.002704 -0.000047 0.003746 0.001624 3 H -0.001248 -0.000055 0.000616 0.000995 0.000438 -0.000053 4 H -0.000484 -0.000420 0.000810 0.000560 0.000490 0.000127 5 C -0.009955 0.005217 -0.001957 0.003024 -0.002863 -0.004991 6 H -0.004984 0.003127 -0.001137 0.001672 -0.001481 -0.001229 7 C 0.001528 -0.024839 0.021239 0.011125 0.012084 0.015433 8 H -0.024839 0.003226 0.007439 0.012280 0.001323 -0.005876 9 H 0.021239 0.007439 -0.011737 -0.011845 -0.005283 -0.000826 10 C 0.011125 0.012280 -0.011845 0.058169 0.001554 -0.056409 11 H 0.012084 0.001323 -0.005283 0.001554 0.000716 -0.005925 12 C 0.015433 -0.005876 -0.000826 -0.056409 -0.005925 0.041622 13 H 0.005606 0.000878 -0.001736 -0.002715 -0.000226 -0.000063 14 H -0.007141 0.000085 0.001498 0.012551 0.001936 -0.006940 15 H 0.002362 -0.001231 0.000410 -0.027845 -0.001561 0.017582 16 O 0.000925 -0.000954 0.000238 -0.000044 0.000486 0.000292 17 O 0.000145 0.000233 -0.000170 0.000011 0.000029 -0.000008 18 H -0.000047 -0.000009 0.000001 -0.000004 -0.000006 -0.000009 19 O -0.021397 0.009280 -0.000159 -0.037393 -0.004689 0.016595 20 O 0.006599 -0.004383 0.001013 0.023383 -0.003933 -0.004100 13 14 15 16 17 18 1 H 0.000063 -0.000114 0.000021 0.000064 0.000013 -0.000002 2 C 0.000353 -0.000506 0.000229 -0.000261 0.000012 0.000102 3 H 0.000038 -0.000071 -0.000014 -0.000148 0.000007 0.000001 4 H 0.000029 -0.000039 0.000017 0.000050 -0.000121 0.000021 5 C -0.000876 0.000984 -0.000474 -0.001032 -0.000318 -0.000065 6 H -0.000293 0.000223 -0.000126 -0.000137 0.000155 -0.000007 7 C 0.005606 -0.007141 0.002362 0.000925 0.000145 -0.000047 8 H 0.000878 0.000085 -0.001231 -0.000954 0.000233 -0.000009 9 H -0.001736 0.001498 0.000410 0.000238 -0.000170 0.000001 10 C -0.002715 0.012551 -0.027845 -0.000044 0.000011 -0.000004 11 H -0.000226 0.001936 -0.001561 0.000486 0.000029 -0.000006 12 C -0.000063 -0.006940 0.017582 0.000292 -0.000008 -0.000009 13 H -0.002411 0.001114 0.000765 0.000075 -0.000003 -0.000002 14 H 0.001114 0.001433 -0.004191 -0.000075 0.000003 0.000003 15 H 0.000765 -0.004191 0.008379 0.000033 -0.000001 -0.000001 16 O 0.000075 -0.000075 0.000033 0.002181 -0.000325 0.000043 17 O -0.000003 0.000003 -0.000001 -0.000325 0.000311 -0.000001 18 H -0.000002 0.000003 -0.000001 0.000043 -0.000001 -0.000003 19 O -0.000601 -0.001137 0.010007 -0.000946 0.000009 0.000011 20 O -0.000523 0.000654 -0.001689 0.000227 0.000037 -0.000001 19 20 1 H -0.000152 -0.000515 2 C -0.001663 -0.000448 3 H 0.000046 -0.000299 4 H -0.000180 -0.000251 5 C 0.008111 -0.003498 6 H 0.005231 -0.003723 7 C -0.021397 0.006599 8 H 0.009280 -0.004383 9 H -0.000159 0.001013 10 C -0.037393 0.023383 11 H -0.004689 -0.003933 12 C 0.016595 -0.004100 13 H -0.000601 -0.000523 14 H -0.001137 0.000654 15 H 0.010007 -0.001689 16 O -0.000946 0.000227 17 O 0.000009 0.000037 18 H 0.000011 -0.000001 19 O 0.483349 -0.167576 20 O -0.167576 0.857704 Mulliken charges and spin densities: 1 2 1 H 0.314160 0.000156 2 C -1.131532 -0.002054 3 H 0.273759 -0.000200 4 H 0.227169 -0.000343 5 C 0.600413 0.005235 6 H 0.269004 -0.001973 7 C -0.504714 0.003495 8 H 0.259947 0.002363 9 H 0.304003 0.001409 10 C 0.735143 -0.011300 11 H 0.380405 -0.002270 12 C -1.188116 0.006916 13 H 0.258819 -0.000526 14 H 0.278792 0.000271 15 H 0.230547 0.002672 16 O -0.503427 0.000689 17 O -0.330748 0.000017 18 H 0.173446 0.000025 19 O -0.280731 0.296742 20 O -0.366340 0.698677 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.316443 -0.002441 5 C 0.869417 0.003262 7 C 0.059236 0.007267 10 C 1.115548 -0.013570 12 C -0.419958 0.009332 16 O -0.503427 0.000689 17 O -0.157302 0.000042 19 O -0.280731 0.296742 20 O -0.366340 0.698677 Electronic spatial extent (au): = 1535.5584 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4002 Y= -2.1854 Z= 2.6708 Tot= 3.4741 Quadrupole moment (field-independent basis, Debye-Ang): XX= -50.5487 YY= -58.3911 ZZ= -55.3915 XY= -5.3710 XZ= -3.2095 YZ= 0.5735 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.2284 YY= -3.6140 ZZ= -0.6144 XY= -5.3710 XZ= -3.2095 YZ= 0.5735 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -27.9838 YYY= -1.9309 ZZZ= -6.3654 XYY= -4.1814 XXY= -5.7510 XXZ= 19.8618 XZZ= 0.9543 YZZ= 0.3148 YYZ= 0.9686 XYZ= 3.4069 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1106.5996 YYYY= -391.5914 ZZZZ= -228.3386 XXXY= 17.7127 XXXZ= -45.2539 YYYX= 1.4951 YYYZ= -1.7202 ZZZX= 2.5925 ZZZY= -3.0279 XXYY= -289.3275 XXZZ= -266.0691 YYZZ= -98.2911 XXYZ= 1.9873 YYXZ= 3.2714 ZZXY= 2.8293 N-N= 4.951929307254D+02 E-N=-2.157300050532D+03 KE= 4.950152666564D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00003 0.11963 0.04269 0.03990 2 C(13) -0.00028 -0.31354 -0.11188 -0.10459 3 H(1) 0.00000 0.00361 0.00129 0.00121 4 H(1) -0.00001 -0.05876 -0.02097 -0.01960 5 C(13) 0.00089 0.99863 0.35634 0.33311 6 H(1) 0.00039 1.72510 0.61556 0.57543 7 C(13) 0.01131 12.71111 4.53564 4.23997 8 H(1) 0.00003 0.13508 0.04820 0.04506 9 H(1) 0.00099 4.43015 1.58079 1.47774 10 C(13) -0.01027 -11.54233 -4.11859 -3.85011 11 H(1) 0.00126 5.62695 2.00784 1.87695 12 C(13) 0.00300 3.36996 1.20249 1.12410 13 H(1) -0.00012 -0.55306 -0.19735 -0.18448 14 H(1) 0.00014 0.61057 0.21787 0.20366 15 H(1) -0.00007 -0.31325 -0.11178 -0.10449 16 O(17) 0.00175 -1.06297 -0.37930 -0.35457 17 O(17) 0.00001 -0.00519 -0.00185 -0.00173 18 H(1) 0.00000 0.01343 0.00479 0.00448 19 O(17) 0.04188 -25.38745 -9.05887 -8.46834 20 O(17) 0.03938 -23.87097 -8.51775 -7.96250 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.001242 -0.004475 0.003234 2 Atom 0.002350 -0.001915 -0.000435 3 Atom 0.000505 -0.000778 0.000273 4 Atom 0.002430 -0.001740 -0.000690 5 Atom 0.004218 -0.000332 -0.003885 6 Atom 0.012603 -0.004118 -0.008485 7 Atom 0.011301 0.002621 -0.013923 8 Atom -0.001942 0.005135 -0.003193 9 Atom -0.001515 0.003369 -0.001854 10 Atom -0.004829 0.009961 -0.005132 11 Atom -0.009942 0.001815 0.008127 12 Atom -0.004937 0.011682 -0.006746 13 Atom -0.002868 0.006822 -0.003954 14 Atom -0.002180 0.003447 -0.001267 15 Atom 0.001481 0.002203 -0.003684 16 Atom 0.002736 0.001575 -0.004310 17 Atom 0.002682 -0.001416 -0.001266 18 Atom 0.001384 -0.000577 -0.000806 19 Atom 1.112977 -0.775081 -0.337897 20 Atom 2.053312 -1.414289 -0.639023 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.001553 -0.007283 -0.001855 2 Atom 0.002059 -0.004124 -0.001611 3 Atom 0.001432 -0.002208 -0.001323 4 Atom 0.000640 -0.002338 -0.000314 5 Atom 0.005852 -0.002415 -0.001985 6 Atom 0.006955 0.001710 0.000747 7 Atom 0.018581 -0.003155 -0.002384 8 Atom 0.006095 0.001848 0.003234 9 Atom 0.002718 -0.000854 -0.003039 10 Atom 0.002379 -0.003236 -0.011993 11 Atom 0.000515 -0.002046 -0.014395 12 Atom -0.007087 0.001253 -0.003215 13 Atom -0.003804 -0.000332 0.001339 14 Atom -0.001388 0.000499 -0.002588 15 Atom -0.006409 0.003007 -0.003100 16 Atom 0.005711 0.000025 -0.000804 17 Atom 0.001096 0.000360 0.000113 18 Atom 0.000670 -0.000216 -0.000075 19 Atom 0.347993 0.979432 0.126336 20 Atom 0.617159 1.728845 0.287526 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0051 -2.733 -0.975 -0.912 0.7180 0.1932 0.6687 1 H(1) Bbb -0.0049 -2.599 -0.927 -0.867 -0.2539 0.9672 -0.0068 Bcc 0.0100 5.332 1.903 1.779 -0.6481 -0.1649 0.7435 Baa -0.0034 -0.458 -0.163 -0.153 0.5397 0.1493 0.8285 2 C(13) Bbb -0.0027 -0.368 -0.131 -0.123 -0.3384 0.9396 0.0511 Bcc 0.0062 0.826 0.295 0.276 0.7709 0.3079 -0.5576 Baa -0.0018 -0.974 -0.348 -0.325 0.7243 -0.1366 0.6759 3 H(1) Bbb -0.0017 -0.888 -0.317 -0.296 -0.1954 0.8993 0.3911 Bcc 0.0035 1.863 0.665 0.621 0.6612 0.4154 -0.6247 Baa -0.0019 -1.038 -0.370 -0.346 0.4844 -0.2118 0.8488 4 H(1) Bbb -0.0018 -0.974 -0.348 -0.325 -0.0099 0.9689 0.2474 Bcc 0.0038 2.013 0.718 0.671 0.8748 0.1282 -0.4673 Baa -0.0048 -0.643 -0.230 -0.215 -0.1179 0.5286 0.8407 5 C(13) Bbb -0.0042 -0.561 -0.200 -0.187 -0.5891 0.6443 -0.4877 Bcc 0.0090 1.204 0.430 0.402 0.7994 0.5528 -0.2354 Baa -0.0086 -4.609 -1.645 -1.537 -0.0528 -0.0832 0.9951 6 H(1) Bbb -0.0066 -3.535 -1.261 -1.179 -0.3443 0.9369 0.0601 Bcc 0.0153 8.144 2.906 2.717 0.9374 0.3394 0.0782 Baa -0.0143 -1.921 -0.685 -0.641 0.1026 0.0275 0.9943 7 C(13) Bbb -0.0121 -1.626 -0.580 -0.542 -0.6175 0.7854 0.0420 Bcc 0.0264 3.547 1.266 1.183 0.7798 0.6184 -0.0975 Baa -0.0055 -2.909 -1.038 -0.970 0.8653 -0.5012 0.0097 8 H(1) Bbb -0.0043 -2.277 -0.812 -0.759 -0.1470 -0.2352 0.9608 Bcc 0.0097 5.185 1.850 1.730 0.4792 0.8328 0.2772 Baa -0.0034 -1.810 -0.646 -0.604 -0.3673 0.5001 0.7842 9 H(1) Bbb -0.0025 -1.312 -0.468 -0.438 0.8581 -0.1430 0.4931 Bcc 0.0059 3.121 1.114 1.041 0.3588 0.8541 -0.3766 Baa -0.0122 -1.633 -0.583 -0.545 0.2376 0.4430 0.8645 10 C(13) Bbb -0.0050 -0.674 -0.241 -0.225 0.9574 -0.2572 -0.1314 Bcc 0.0172 2.307 0.823 0.769 0.1641 0.8589 -0.4852 Baa -0.0108 -5.767 -2.058 -1.924 0.7626 0.4726 0.4417 11 H(1) Bbb -0.0090 -4.815 -1.718 -1.606 0.6437 -0.6223 -0.4455 Bcc 0.0198 10.581 3.776 3.530 -0.0643 -0.6240 0.7787 Baa -0.0076 -1.015 -0.362 -0.339 0.9253 0.3025 -0.2287 12 C(13) Bbb -0.0073 -0.977 -0.349 -0.326 0.1641 0.2242 0.9606 Bcc 0.0148 1.992 0.711 0.665 -0.3419 0.9264 -0.1578 Baa -0.0043 -2.280 -0.814 -0.761 0.7375 0.3243 -0.5924 13 H(1) Bbb -0.0040 -2.143 -0.765 -0.715 0.5927 0.1095 0.7979 Bcc 0.0083 4.424 1.578 1.476 -0.3236 0.9396 0.1115 Baa -0.0026 -1.365 -0.487 -0.455 0.8020 0.3830 0.4584 14 H(1) Bbb -0.0023 -1.248 -0.445 -0.416 -0.5616 0.2218 0.7971 Bcc 0.0049 2.613 0.932 0.871 -0.2036 0.8967 -0.3930 Baa -0.0051 -2.714 -0.969 -0.905 -0.2854 0.1515 0.9464 15 H(1) Bbb -0.0046 -2.439 -0.870 -0.814 0.7002 0.7072 0.0980 Bcc 0.0097 5.153 1.839 1.719 -0.6544 0.6906 -0.3079 Baa -0.0047 0.338 0.121 0.113 -0.3015 0.3875 0.8712 16 O(17) Bbb -0.0032 0.235 0.084 0.078 -0.6015 0.6317 -0.4891 Bcc 0.0079 -0.573 -0.204 -0.191 0.7398 0.6715 -0.0427 Baa -0.0017 0.122 0.044 0.041 -0.2383 0.9696 -0.0560 17 O(17) Bbb -0.0013 0.094 0.034 0.031 -0.0992 0.0331 0.9945 Bcc 0.0030 -0.216 -0.077 -0.072 0.9661 0.2426 0.0883 Baa -0.0008 -0.442 -0.158 -0.148 0.0397 0.1855 0.9819 18 H(1) Bbb -0.0008 -0.418 -0.149 -0.139 -0.3062 0.9376 -0.1647 Bcc 0.0016 0.860 0.307 0.287 0.9511 0.2941 -0.0940 Baa -0.8742 63.254 22.571 21.099 -0.4117 0.6964 0.5879 19 O(17) Bbb -0.7877 56.996 20.338 19.012 0.2204 0.7020 -0.6772 Bcc 1.6618 -120.250 -42.908 -40.111 0.8843 0.1492 0.4425 Baa -1.5232 110.217 39.328 36.764 -0.2639 0.9415 0.2098 20 O(17) Bbb -1.4800 107.091 38.213 35.722 -0.3763 -0.3008 0.8763 Bcc 3.0032 -217.308 -77.541 -72.486 0.8881 0.1523 0.4336 --------------------------------------------------------------------------------- 1\1\GINC-NODE361\FOpt\UwB97XD\Aug-CC-pVTZ\C5H11O4(2)\ROOT\11-Aug-2017\ 0\\# opt freq int=ultrafine wb97xd/aug-cc-pvtz\\Titel\\0,2\H,-0.450924 3373,1.158677657,1.7793193265\C,-1.2458555971,0.489529381,1.4536872703 \H,-1.2984360049,-0.3611384626,2.1357552409\H,-2.1800923737,1.04594519 49,1.5090587095\C,-0.9979433617,0.0241170719,0.031247578\H,-0.88798191 15,0.8865662146,-0.6294149207\C,0.2012260036,-0.9046381619,-0.11875736 4\H,0.2485332831,-1.2522593606,-1.1522098973\H,0.0419552958,-1.7851660 736,0.5090393128\C,1.5473268448,-0.3107423566,0.2610391977\H,1.5285585 965,0.1206557832,1.2606280106\C,2.6805599661,-1.3035749241,0.116935333 5\H,2.7338302653,-1.6824855539,-0.9035903035\H,2.5155945935,-2.1465255 119,0.7865789696\H,3.6333071652,-0.8416807822,0.368873865\O,-2.0779406 638,-0.7705701326,-0.4611470911\O,-3.1977023274,0.0805841712,-0.676463 9596\H,-3.7956885204,-0.2040577584,0.0213766286\O,1.8643970914,0.79432 82155,-0.6388482041\O,1.4431379923,1.9404573891,-0.1905867026\\Version =EM64L-G09RevD.01\State=2-A\HF=-497.8648102\S2=0.754668\S2-1=0.\S2A=0. 750014\RMSD=6.270e-09\RMSF=2.283e-05\Dipole=0.1500494,-0.8998315,1.017 8426\Quadrupole=3.2182649,-2.7409523,-0.4773126,-3.881526,-2.5053373,0 .2910414\PG=C01 [X(C5H11O4)]\\@ WE MIGHT AS WELL ATTEMPT TO INTRODUCE A NEW PLANET INTO THE SOLAR SYSTEM, OR TO ANNIHILATE ONE ALREADYIN EXISTENCE, AS TO CREATE OR DESTROY A PARTICLE OF HYDROGEN. ALL THE CHANGES WE CAN PRODUCE CONSIST IN SEPARATING PARTICLES THAT ARE IN A STATE OF ... COMBINATION, AND JOINING THOSE THAT WERE PREVIOUSLY AT A DISTANCE. -- JOHN DALTON, 1810 Job cpu time: 2 days 14 hours 22 minutes 51.0 seconds. File lengths (MBytes): RWF= 472 Int= 0 D2E= 0 Chk= 39 Scr= 1 Normal termination of Gaussian 09 at Fri Aug 11 06:42:09 2017. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/Aug-CC-pVTZ Fr eq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=16,6=1,7=10,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-58,75=-5,116=2,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "24-hp-rs-r008.chk" ----- Titel ----- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. H,0,-0.4509243373,1.158677657,1.7793193265 C,0,-1.2458555971,0.489529381,1.4536872703 H,0,-1.2984360049,-0.3611384626,2.1357552409 H,0,-2.1800923737,1.0459451949,1.5090587095 C,0,-0.9979433617,0.0241170719,0.031247578 H,0,-0.8879819115,0.8865662146,-0.6294149207 C,0,0.2012260036,-0.9046381619,-0.118757364 H,0,0.2485332831,-1.2522593606,-1.1522098973 H,0,0.0419552958,-1.7851660736,0.5090393128 C,0,1.5473268448,-0.3107423566,0.2610391977 H,0,1.5285585965,0.1206557832,1.2606280106 C,0,2.6805599661,-1.3035749241,0.1169353335 H,0,2.7338302653,-1.6824855539,-0.9035903035 H,0,2.5155945935,-2.1465255119,0.7865789696 H,0,3.6333071652,-0.8416807822,0.368873865 O,0,-2.0779406638,-0.7705701326,-0.4611470911 O,0,-3.1977023274,0.0805841712,-0.6764639596 H,0,-3.7956885204,-0.2040577584,0.0213766286 O,0,1.8643970914,0.7943282155,-0.6388482041 O,0,1.4431379923,1.9404573891,-0.1905867026 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0889 calculate D2E/DX2 analytically ! ! R2 R(2,3) 1.0916 calculate D2E/DX2 analytically ! ! R3 R(2,4) 1.0888 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.517 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.092 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.5242 calculate D2E/DX2 analytically ! ! R7 R(5,16) 1.4284 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0914 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.0931 calculate D2E/DX2 analytically ! ! R10 R(7,10) 1.5195 calculate D2E/DX2 analytically ! ! R11 R(10,11) 1.0889 calculate D2E/DX2 analytically ! ! R12 R(10,12) 1.5135 calculate D2E/DX2 analytically ! ! R13 R(10,19) 1.46 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.0899 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.0891 calculate D2E/DX2 analytically ! ! R16 R(12,15) 1.0884 calculate D2E/DX2 analytically ! ! R17 R(16,17) 1.4229 calculate D2E/DX2 analytically ! ! R18 R(17,18) 0.9621 calculate D2E/DX2 analytically ! ! R19 R(19,20) 1.3008 calculate D2E/DX2 analytically ! ! A1 A(1,2,3) 109.0983 calculate D2E/DX2 analytically ! ! A2 A(1,2,4) 107.2866 calculate D2E/DX2 analytically ! ! A3 A(1,2,5) 110.4644 calculate D2E/DX2 analytically ! ! A4 A(3,2,4) 108.9738 calculate D2E/DX2 analytically ! ! A5 A(3,2,5) 110.7727 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 110.1628 calculate D2E/DX2 analytically ! ! A7 A(2,5,6) 109.9649 calculate D2E/DX2 analytically ! ! A8 A(2,5,7) 114.0665 calculate D2E/DX2 analytically ! ! A9 A(2,5,16) 111.7366 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 110.0294 calculate D2E/DX2 analytically ! ! A11 A(6,5,16) 107.8776 calculate D2E/DX2 analytically ! ! A12 A(7,5,16) 102.8222 calculate D2E/DX2 analytically ! ! A13 A(5,7,8) 108.7468 calculate D2E/DX2 analytically ! ! A14 A(5,7,9) 108.6447 calculate D2E/DX2 analytically ! ! A15 A(5,7,10) 115.7354 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 107.073 calculate D2E/DX2 analytically ! ! A17 A(8,7,10) 108.8305 calculate D2E/DX2 analytically ! ! A18 A(9,7,10) 107.4798 calculate D2E/DX2 analytically ! ! A19 A(7,10,11) 111.6558 calculate D2E/DX2 analytically ! ! A20 A(7,10,12) 112.5264 calculate D2E/DX2 analytically ! ! A21 A(7,10,19) 109.5218 calculate D2E/DX2 analytically ! ! A22 A(11,10,12) 111.1127 calculate D2E/DX2 analytically ! ! A23 A(11,10,19) 105.6463 calculate D2E/DX2 analytically ! ! A24 A(12,10,19) 105.9755 calculate D2E/DX2 analytically ! ! A25 A(10,12,13) 110.7201 calculate D2E/DX2 analytically ! ! A26 A(10,12,14) 109.6187 calculate D2E/DX2 analytically ! ! A27 A(10,12,15) 110.7942 calculate D2E/DX2 analytically ! ! A28 A(13,12,14) 108.3026 calculate D2E/DX2 analytically ! ! A29 A(13,12,15) 108.7539 calculate D2E/DX2 analytically ! ! A30 A(14,12,15) 108.5862 calculate D2E/DX2 analytically ! ! A31 A(5,16,17) 108.3227 calculate D2E/DX2 analytically ! ! A32 A(16,17,18) 101.6771 calculate D2E/DX2 analytically ! ! A33 A(10,19,20) 112.5931 calculate D2E/DX2 analytically ! ! D1 D(1,2,5,6) -55.6146 calculate D2E/DX2 analytically ! ! D2 D(1,2,5,7) 68.5339 calculate D2E/DX2 analytically ! ! D3 D(1,2,5,16) -175.38 calculate D2E/DX2 analytically ! ! D4 D(3,2,5,6) -176.6163 calculate D2E/DX2 analytically ! ! D5 D(3,2,5,7) -52.4678 calculate D2E/DX2 analytically ! ! D6 D(3,2,5,16) 63.6184 calculate D2E/DX2 analytically ! ! D7 D(4,2,5,6) 62.7383 calculate D2E/DX2 analytically ! ! D8 D(4,2,5,7) -173.1133 calculate D2E/DX2 analytically ! ! D9 D(4,2,5,16) -57.0271 calculate D2E/DX2 analytically ! ! D10 D(2,5,7,8) 175.2151 calculate D2E/DX2 analytically ! ! D11 D(2,5,7,9) 59.0012 calculate D2E/DX2 analytically ! ! D12 D(2,5,7,10) -61.9663 calculate D2E/DX2 analytically ! ! D13 D(6,5,7,8) -60.6711 calculate D2E/DX2 analytically ! ! D14 D(6,5,7,9) -176.8849 calculate D2E/DX2 analytically ! ! D15 D(6,5,7,10) 62.1476 calculate D2E/DX2 analytically ! ! D16 D(16,5,7,8) 54.0421 calculate D2E/DX2 analytically ! ! D17 D(16,5,7,9) -62.1717 calculate D2E/DX2 analytically ! ! D18 D(16,5,7,10) 176.8608 calculate D2E/DX2 analytically ! ! D19 D(2,5,16,17) 71.0297 calculate D2E/DX2 analytically ! ! D20 D(6,5,16,17) -49.9565 calculate D2E/DX2 analytically ! ! D21 D(7,5,16,17) -166.2198 calculate D2E/DX2 analytically ! ! D22 D(5,7,10,11) 52.8533 calculate D2E/DX2 analytically ! ! D23 D(5,7,10,12) 178.6034 calculate D2E/DX2 analytically ! ! D24 D(5,7,10,19) -63.804 calculate D2E/DX2 analytically ! ! D25 D(8,7,10,11) 175.6277 calculate D2E/DX2 analytically ! ! D26 D(8,7,10,12) -58.6222 calculate D2E/DX2 analytically ! ! D27 D(8,7,10,19) 58.9705 calculate D2E/DX2 analytically ! ! D28 D(9,7,10,11) -68.7395 calculate D2E/DX2 analytically ! ! D29 D(9,7,10,12) 57.0106 calculate D2E/DX2 analytically ! ! D30 D(9,7,10,19) 174.6032 calculate D2E/DX2 analytically ! ! D31 D(7,10,12,13) 57.6604 calculate D2E/DX2 analytically ! ! D32 D(7,10,12,14) -61.7643 calculate D2E/DX2 analytically ! ! D33 D(7,10,12,15) 178.4133 calculate D2E/DX2 analytically ! ! D34 D(11,10,12,13) -176.2956 calculate D2E/DX2 analytically ! ! D35 D(11,10,12,14) 64.2797 calculate D2E/DX2 analytically ! ! D36 D(11,10,12,15) -55.5428 calculate D2E/DX2 analytically ! ! D37 D(19,10,12,13) -62.0117 calculate D2E/DX2 analytically ! ! D38 D(19,10,12,14) 178.5636 calculate D2E/DX2 analytically ! ! D39 D(19,10,12,15) 58.7411 calculate D2E/DX2 analytically ! ! D40 D(7,10,19,20) 91.0034 calculate D2E/DX2 analytically ! ! D41 D(11,10,19,20) -29.388 calculate D2E/DX2 analytically ! ! D42 D(12,10,19,20) -147.3751 calculate D2E/DX2 analytically ! ! D43 D(5,16,17,18) -110.1918 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.450924 1.158678 1.779319 2 6 0 -1.245856 0.489529 1.453687 3 1 0 -1.298436 -0.361138 2.135755 4 1 0 -2.180092 1.045945 1.509059 5 6 0 -0.997943 0.024117 0.031248 6 1 0 -0.887982 0.886566 -0.629415 7 6 0 0.201226 -0.904638 -0.118757 8 1 0 0.248533 -1.252259 -1.152210 9 1 0 0.041955 -1.785166 0.509039 10 6 0 1.547327 -0.310742 0.261039 11 1 0 1.528559 0.120656 1.260628 12 6 0 2.680560 -1.303575 0.116935 13 1 0 2.733830 -1.682486 -0.903590 14 1 0 2.515595 -2.146526 0.786579 15 1 0 3.633307 -0.841681 0.368874 16 8 0 -2.077941 -0.770570 -0.461147 17 8 0 -3.197702 0.080584 -0.676464 18 1 0 -3.795689 -0.204058 0.021377 19 8 0 1.864397 0.794328 -0.638848 20 8 0 1.443138 1.940457 -0.190587 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088904 0.000000 3 H 1.776278 1.091612 0.000000 4 H 1.753788 1.088790 1.774810 0.000000 5 C 2.154579 1.517038 2.160479 2.150706 0.000000 6 H 2.463141 2.150587 3.061275 2.503602 1.091964 7 C 2.878414 2.551535 2.761740 3.482131 1.524170 8 H 3.859498 3.472424 3.741380 4.273443 2.140891 9 H 3.243880 2.779399 2.543759 3.735335 2.140836 10 C 2.908157 3.140814 3.408147 4.158342 2.577467 11 H 2.294533 2.805479 2.998311 3.830401 2.811389 12 C 4.316527 4.518724 4.560288 5.575320 3.911713 13 H 5.041118 5.110020 5.219459 6.116522 4.208628 14 H 4.550839 4.641371 4.422071 5.723925 4.198472 15 H 4.761485 5.172540 5.260692 6.217618 4.723566 16 O 3.374740 2.438608 2.742109 2.681767 1.428417 17 O 3.839003 2.917959 3.422120 2.596914 2.311489 18 H 4.016822 3.005699 3.275903 2.527025 2.807052 19 O 3.367640 3.761021 4.363146 4.586361 3.038955 20 O 2.842390 3.469800 4.269126 4.100822 3.111342 6 7 8 9 10 6 H 0.000000 7 C 2.157674 0.000000 8 H 2.477813 1.091376 0.000000 9 H 3.049429 1.093081 1.756819 0.000000 10 C 2.856079 1.519521 2.137894 2.121691 0.000000 11 H 3.162048 2.171576 3.056983 2.531212 1.088868 12 C 4.253028 2.522261 2.743741 2.710703 1.513506 13 H 4.448901 2.763167 2.534484 3.041752 2.155419 14 H 4.773784 2.778168 3.114190 2.515254 2.140989 15 H 4.942213 3.467121 3.733492 3.715860 2.155189 16 O 2.047051 2.308637 2.474282 2.542563 3.724991 17 O 2.446759 3.582515 3.725499 3.921967 4.852561 18 H 3.172971 4.060268 4.339558 4.179142 5.349452 19 O 2.753940 2.433746 2.657645 3.360466 1.459970 20 O 2.595646 3.105169 3.541926 4.041418 2.298417 11 12 13 14 15 11 H 0.000000 12 C 2.159531 0.000000 13 H 3.063958 1.089901 0.000000 14 H 2.517752 1.089129 1.766248 0.000000 15 H 2.480178 1.088369 1.770643 1.768157 0.000000 16 O 4.094585 4.823028 4.917366 4.954860 5.771685 17 O 5.107981 6.090923 6.192179 6.304147 6.971800 18 H 5.476202 6.569617 6.758397 6.647632 7.464402 19 O 2.043192 2.374559 2.638297 3.332345 2.611718 20 O 2.329163 3.485617 3.911518 4.336870 3.584708 16 17 18 19 20 16 O 0.000000 17 O 1.422916 0.000000 18 H 1.872010 0.962076 0.000000 19 O 4.245293 5.112308 5.785261 0.000000 20 O 4.452063 5.023207 5.664731 1.300773 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.422078 1.238818 1.730791 2 6 0 -1.222294 0.560208 1.439495 3 1 0 -1.270676 -0.262919 2.154854 4 1 0 -2.154204 1.121615 1.482251 5 6 0 -0.990071 0.038609 0.034002 6 1 0 -0.884060 0.874146 -0.660997 7 6 0 0.204659 -0.899477 -0.091340 8 1 0 0.240545 -1.287450 -1.110797 9 1 0 0.048956 -1.754194 0.572015 10 6 0 1.556324 -0.295861 0.251580 11 1 0 1.548895 0.174399 1.233636 12 6 0 2.684982 -1.297514 0.135296 13 1 0 2.726863 -1.716267 -0.870077 14 1 0 2.524120 -2.113025 0.839048 15 1 0 3.641627 -0.829432 0.359520 16 8 0 -2.077395 -0.770978 -0.416186 17 8 0 -3.196617 0.074989 -0.653612 18 1 0 -3.788467 -0.180033 0.060719 19 8 0 1.867788 0.772025 -0.694000 20 8 0 1.454584 1.936283 -0.286847 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6728981 0.8724161 0.7777509 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 495.2051208660 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 = 495.1929307254 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.12D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-r008.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.864810213 A.U. after 1 cycles NFock= 1 Conv=0.31D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 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 0.75952130D+02 **** Warning!!: The largest beta MO coefficient is 0.76608277D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 7.31D-14 1.59D-09 XBig12= 6.52D+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= 9.56D+00 3.27D-01. 60 vectors produced by pass 2 Test12= 7.31D-14 1.59D-09 XBig12= 5.58D-01 1.15D-01. 60 vectors produced by pass 3 Test12= 7.31D-14 1.59D-09 XBig12= 1.34D-02 1.01D-02. 60 vectors produced by pass 4 Test12= 7.31D-14 1.59D-09 XBig12= 1.76D-04 1.02D-03. 60 vectors produced by pass 5 Test12= 7.31D-14 1.59D-09 XBig12= 1.68D-06 8.15D-05. 60 vectors produced by pass 6 Test12= 7.31D-14 1.59D-09 XBig12= 1.67D-08 8.29D-06. 41 vectors produced by pass 7 Test12= 7.31D-14 1.59D-09 XBig12= 1.71D-10 8.26D-07. 4 vectors produced by pass 8 Test12= 7.31D-14 1.59D-09 XBig12= 1.68D-12 7.77D-08. 3 vectors produced by pass 9 Test12= 7.31D-14 1.59D-09 XBig12= 2.95D-14 8.87D-09. 3 vectors produced by pass 10 Test12= 7.31D-14 1.59D-09 XBig12= 3.50D-15 3.29D-09. 3 vectors produced by pass 11 Test12= 7.31D-14 1.59D-09 XBig12= 5.34D-15 4.14D-09. 2 vectors produced by pass 12 Test12= 7.31D-14 1.59D-09 XBig12= 1.83D-15 2.30D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 476 with 63 vectors. Isotropic polarizability for W= 0.000000 83.48 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 -- -19.37555 -19.32447 -19.31346 -19.31129 -10.36504 Alpha occ. eigenvalues -- -10.34625 -10.30360 -10.29774 -10.28036 -1.31053 Alpha occ. eigenvalues -- -1.23784 -1.02497 -0.99799 -0.89152 -0.85154 Alpha occ. eigenvalues -- -0.80586 -0.72588 -0.68699 -0.64448 -0.62750 Alpha occ. eigenvalues -- -0.60201 -0.58405 -0.56404 -0.54975 -0.54819 Alpha occ. eigenvalues -- -0.51778 -0.50271 -0.49143 -0.48282 -0.47232 Alpha occ. eigenvalues -- -0.45795 -0.44351 -0.42699 -0.39460 -0.37018 Alpha occ. eigenvalues -- -0.36556 -0.35590 Alpha virt. eigenvalues -- 0.02681 0.03193 0.03871 0.04282 0.05242 Alpha virt. eigenvalues -- 0.05633 0.05794 0.06625 0.06911 0.07775 Alpha virt. eigenvalues -- 0.08237 0.10126 0.10492 0.10902 0.11161 Alpha virt. eigenvalues -- 0.11536 0.11710 0.12290 0.12778 0.13378 Alpha virt. eigenvalues -- 0.13550 0.14218 0.14611 0.14874 0.15100 Alpha virt. eigenvalues -- 0.15474 0.15648 0.16333 0.16550 0.17469 Alpha virt. eigenvalues -- 0.18697 0.18903 0.19800 0.20118 0.20581 Alpha virt. eigenvalues -- 0.21017 0.21488 0.22300 0.22706 0.23003 Alpha virt. eigenvalues -- 0.23908 0.24410 0.24495 0.25401 0.25770 Alpha virt. eigenvalues -- 0.25915 0.26686 0.27091 0.27590 0.28146 Alpha virt. eigenvalues -- 0.28501 0.29293 0.29587 0.29769 0.30134 Alpha virt. eigenvalues -- 0.30722 0.31385 0.31829 0.32299 0.32869 Alpha virt. eigenvalues -- 0.33270 0.33566 0.34424 0.35228 0.35509 Alpha virt. eigenvalues -- 0.35853 0.36507 0.37137 0.37408 0.37910 Alpha virt. eigenvalues -- 0.38127 0.38878 0.39026 0.39642 0.40550 Alpha virt. eigenvalues -- 0.40723 0.41161 0.41774 0.41855 0.42115 Alpha virt. eigenvalues -- 0.42954 0.43614 0.44142 0.44256 0.44703 Alpha virt. eigenvalues -- 0.45111 0.45213 0.45491 0.46281 0.46904 Alpha virt. eigenvalues -- 0.47162 0.47880 0.48683 0.49332 0.49596 Alpha virt. eigenvalues -- 0.50267 0.50591 0.51416 0.51940 0.52691 Alpha virt. eigenvalues -- 0.53748 0.54151 0.54803 0.55161 0.55989 Alpha virt. eigenvalues -- 0.56117 0.56719 0.57141 0.58173 0.59156 Alpha virt. eigenvalues -- 0.59365 0.60133 0.60730 0.61103 0.61395 Alpha virt. eigenvalues -- 0.62481 0.62884 0.63492 0.64441 0.65592 Alpha virt. eigenvalues -- 0.65831 0.66670 0.67194 0.68418 0.68657 Alpha virt. eigenvalues -- 0.70195 0.71193 0.71689 0.72151 0.73351 Alpha virt. eigenvalues -- 0.73634 0.75021 0.75455 0.75658 0.76418 Alpha virt. eigenvalues -- 0.77152 0.78150 0.78624 0.78975 0.79484 Alpha virt. eigenvalues -- 0.80532 0.81277 0.82063 0.82498 0.82617 Alpha virt. eigenvalues -- 0.82971 0.84191 0.84810 0.85052 0.85614 Alpha virt. eigenvalues -- 0.86220 0.87258 0.88053 0.88129 0.88687 Alpha virt. eigenvalues -- 0.90174 0.90546 0.90869 0.91741 0.92034 Alpha virt. eigenvalues -- 0.92208 0.93495 0.94266 0.94588 0.95080 Alpha virt. eigenvalues -- 0.95697 0.96159 0.96936 0.97423 0.98630 Alpha virt. eigenvalues -- 0.98896 1.00096 1.00495 1.00613 1.01335 Alpha virt. eigenvalues -- 1.02009 1.02884 1.03186 1.03653 1.04279 Alpha virt. eigenvalues -- 1.04978 1.05317 1.06444 1.06936 1.07305 Alpha virt. eigenvalues -- 1.07845 1.08650 1.09239 1.10055 1.10941 Alpha virt. eigenvalues -- 1.11516 1.12374 1.12780 1.12946 1.13999 Alpha virt. eigenvalues -- 1.15034 1.15510 1.16576 1.17940 1.18305 Alpha virt. eigenvalues -- 1.18482 1.19377 1.19491 1.20610 1.21540 Alpha virt. eigenvalues -- 1.22221 1.22622 1.24563 1.25057 1.25432 Alpha virt. eigenvalues -- 1.26822 1.27564 1.28086 1.28575 1.29329 Alpha virt. eigenvalues -- 1.30414 1.32214 1.32780 1.33326 1.33842 Alpha virt. eigenvalues -- 1.34288 1.35704 1.36750 1.37603 1.38577 Alpha virt. eigenvalues -- 1.39537 1.40058 1.40942 1.41505 1.42895 Alpha virt. eigenvalues -- 1.43933 1.44089 1.45240 1.46006 1.46278 Alpha virt. eigenvalues -- 1.47462 1.47948 1.49108 1.49244 1.50328 Alpha virt. eigenvalues -- 1.50916 1.51945 1.52726 1.53510 1.54386 Alpha virt. eigenvalues -- 1.55107 1.55557 1.56365 1.56733 1.57568 Alpha virt. eigenvalues -- 1.58250 1.58987 1.59610 1.60064 1.60957 Alpha virt. eigenvalues -- 1.61029 1.61532 1.62827 1.63876 1.64331 Alpha virt. eigenvalues -- 1.65070 1.65772 1.66810 1.67698 1.68129 Alpha virt. eigenvalues -- 1.69723 1.70032 1.71222 1.71877 1.72407 Alpha virt. eigenvalues -- 1.73581 1.73964 1.74582 1.75955 1.76960 Alpha virt. eigenvalues -- 1.77306 1.78250 1.79921 1.80918 1.81188 Alpha virt. eigenvalues -- 1.81958 1.82693 1.83453 1.85300 1.85348 Alpha virt. eigenvalues -- 1.85874 1.86134 1.87099 1.88653 1.89764 Alpha virt. eigenvalues -- 1.90833 1.90945 1.91353 1.92864 1.94085 Alpha virt. eigenvalues -- 1.95294 1.96688 1.97853 1.98505 1.99890 Alpha virt. eigenvalues -- 2.01710 2.01837 2.02158 2.04202 2.05431 Alpha virt. eigenvalues -- 2.07088 2.08107 2.08595 2.09927 2.10196 Alpha virt. eigenvalues -- 2.11059 2.12743 2.13674 2.14841 2.15197 Alpha virt. eigenvalues -- 2.15729 2.16963 2.18313 2.18951 2.19503 Alpha virt. eigenvalues -- 2.21065 2.21296 2.22011 2.23840 2.25357 Alpha virt. eigenvalues -- 2.26180 2.27158 2.27940 2.29077 2.29618 Alpha virt. eigenvalues -- 2.32553 2.33024 2.35209 2.35692 2.36417 Alpha virt. eigenvalues -- 2.37972 2.38526 2.39844 2.40466 2.41412 Alpha virt. eigenvalues -- 2.43246 2.44750 2.45415 2.46306 2.49274 Alpha virt. eigenvalues -- 2.50673 2.51326 2.52128 2.53691 2.56493 Alpha virt. eigenvalues -- 2.57283 2.58656 2.59226 2.60454 2.62838 Alpha virt. eigenvalues -- 2.65810 2.66853 2.68532 2.69484 2.70707 Alpha virt. eigenvalues -- 2.73506 2.75239 2.76191 2.78921 2.79289 Alpha virt. eigenvalues -- 2.80531 2.84049 2.86007 2.88337 2.89493 Alpha virt. eigenvalues -- 2.91361 2.94107 2.96068 2.97645 2.98961 Alpha virt. eigenvalues -- 3.01269 3.02877 3.05014 3.05527 3.11627 Alpha virt. eigenvalues -- 3.11847 3.12973 3.15074 3.19202 3.19351 Alpha virt. eigenvalues -- 3.21775 3.22908 3.26380 3.27450 3.28805 Alpha virt. eigenvalues -- 3.29428 3.31550 3.32496 3.32949 3.34575 Alpha virt. eigenvalues -- 3.36085 3.36610 3.38890 3.39901 3.43039 Alpha virt. eigenvalues -- 3.43453 3.45052 3.46251 3.47337 3.47935 Alpha virt. eigenvalues -- 3.49514 3.51033 3.52106 3.53312 3.54327 Alpha virt. eigenvalues -- 3.55688 3.57850 3.58553 3.59250 3.60316 Alpha virt. eigenvalues -- 3.61302 3.62645 3.64448 3.66151 3.68053 Alpha virt. eigenvalues -- 3.69410 3.70583 3.71748 3.72587 3.73570 Alpha virt. eigenvalues -- 3.74992 3.75398 3.76655 3.77313 3.80125 Alpha virt. eigenvalues -- 3.81902 3.82715 3.83567 3.84700 3.85187 Alpha virt. eigenvalues -- 3.87702 3.89146 3.91251 3.92965 3.94192 Alpha virt. eigenvalues -- 3.95690 3.96151 3.97353 3.98355 4.01107 Alpha virt. eigenvalues -- 4.01957 4.02782 4.05145 4.05301 4.05855 Alpha virt. eigenvalues -- 4.07240 4.08246 4.09534 4.10737 4.12028 Alpha virt. eigenvalues -- 4.12822 4.13379 4.13969 4.15190 4.17831 Alpha virt. eigenvalues -- 4.20803 4.20886 4.23423 4.23950 4.25502 Alpha virt. eigenvalues -- 4.26825 4.29418 4.31334 4.34040 4.34900 Alpha virt. eigenvalues -- 4.35968 4.36851 4.38340 4.40581 4.42997 Alpha virt. eigenvalues -- 4.43694 4.45135 4.47212 4.48616 4.49232 Alpha virt. eigenvalues -- 4.51922 4.53579 4.54083 4.55064 4.56880 Alpha virt. eigenvalues -- 4.59226 4.59909 4.61114 4.61615 4.64654 Alpha virt. eigenvalues -- 4.66411 4.67742 4.68877 4.69864 4.70548 Alpha virt. eigenvalues -- 4.72229 4.73687 4.75460 4.76277 4.78615 Alpha virt. eigenvalues -- 4.79175 4.83625 4.85222 4.88695 4.89683 Alpha virt. eigenvalues -- 4.90827 4.92476 4.94536 4.96070 4.96798 Alpha virt. eigenvalues -- 5.00031 5.01135 5.02275 5.03695 5.05209 Alpha virt. eigenvalues -- 5.07104 5.08448 5.10205 5.10780 5.12240 Alpha virt. eigenvalues -- 5.14360 5.15946 5.17793 5.18746 5.20603 Alpha virt. eigenvalues -- 5.21628 5.23520 5.24869 5.25425 5.27650 Alpha virt. eigenvalues -- 5.28359 5.29014 5.31320 5.32712 5.35351 Alpha virt. eigenvalues -- 5.37130 5.38264 5.42028 5.43021 5.45812 Alpha virt. eigenvalues -- 5.50448 5.53364 5.54453 5.57140 5.58524 Alpha virt. eigenvalues -- 5.59208 5.63405 5.64451 5.68534 5.68824 Alpha virt. eigenvalues -- 5.78193 5.79432 5.81033 5.85556 5.88040 Alpha virt. eigenvalues -- 5.88780 5.91269 5.93452 5.95727 5.96078 Alpha virt. eigenvalues -- 6.00320 6.01111 6.04811 6.08220 6.10627 Alpha virt. eigenvalues -- 6.16704 6.21184 6.24557 6.26443 6.29459 Alpha virt. eigenvalues -- 6.31965 6.32351 6.35694 6.42385 6.43429 Alpha virt. eigenvalues -- 6.45131 6.47610 6.50418 6.50566 6.55048 Alpha virt. eigenvalues -- 6.57526 6.58910 6.63140 6.63878 6.64578 Alpha virt. eigenvalues -- 6.66195 6.67338 6.69434 6.73168 6.75673 Alpha virt. eigenvalues -- 6.82509 6.83332 6.83814 6.90245 6.91773 Alpha virt. eigenvalues -- 6.92198 6.94090 6.97486 6.99629 7.01640 Alpha virt. eigenvalues -- 7.03649 7.09351 7.10744 7.14706 7.19591 Alpha virt. eigenvalues -- 7.19859 7.24420 7.27202 7.29066 7.35378 Alpha virt. eigenvalues -- 7.38331 7.48745 7.50714 7.58618 7.74935 Alpha virt. eigenvalues -- 7.81676 7.88129 7.92809 8.23364 8.33781 Alpha virt. eigenvalues -- 8.37132 13.76382 14.88719 15.27111 15.50533 Alpha virt. eigenvalues -- 17.43118 17.50431 17.62794 18.10714 19.07632 Beta occ. eigenvalues -- -19.36646 -19.31342 -19.31129 -19.30775 -10.36535 Beta occ. eigenvalues -- -10.34625 -10.30333 -10.29767 -10.28037 -1.28198 Beta occ. eigenvalues -- -1.23779 -1.02442 -0.97385 -0.88065 -0.84400 Beta occ. eigenvalues -- -0.80523 -0.72172 -0.68438 -0.64052 -0.61418 Beta occ. eigenvalues -- -0.58173 -0.57160 -0.55762 -0.54616 -0.53140 Beta occ. eigenvalues -- -0.50633 -0.49908 -0.48520 -0.47661 -0.46667 Beta occ. eigenvalues -- -0.45171 -0.43571 -0.42486 -0.39375 -0.35665 Beta occ. eigenvalues -- -0.35041 Beta virt. eigenvalues -- -0.03360 0.02696 0.03194 0.03910 0.04292 Beta virt. eigenvalues -- 0.05247 0.05684 0.05801 0.06645 0.06925 Beta virt. eigenvalues -- 0.07788 0.08256 0.10134 0.10547 0.10925 Beta virt. eigenvalues -- 0.11227 0.11575 0.11777 0.12307 0.12788 Beta virt. eigenvalues -- 0.13467 0.13549 0.14274 0.14638 0.14976 Beta virt. eigenvalues -- 0.15156 0.15568 0.15834 0.16372 0.16551 Beta virt. eigenvalues -- 0.17583 0.18877 0.18956 0.19834 0.20253 Beta virt. eigenvalues -- 0.20711 0.21107 0.21667 0.22461 0.22770 Beta virt. eigenvalues -- 0.23076 0.23971 0.24612 0.24812 0.25478 Beta virt. eigenvalues -- 0.25828 0.25931 0.26731 0.27218 0.27833 Beta virt. eigenvalues -- 0.28245 0.28561 0.29309 0.29652 0.29818 Beta virt. eigenvalues -- 0.30199 0.30953 0.31404 0.31913 0.32339 Beta virt. eigenvalues -- 0.33017 0.33300 0.33610 0.34433 0.35253 Beta virt. eigenvalues -- 0.35540 0.35860 0.36607 0.37143 0.37438 Beta virt. eigenvalues -- 0.37937 0.38205 0.38992 0.39052 0.39657 Beta virt. eigenvalues -- 0.40566 0.40753 0.41253 0.41843 0.41877 Beta virt. eigenvalues -- 0.42172 0.42970 0.43642 0.44188 0.44277 Beta virt. eigenvalues -- 0.44738 0.45134 0.45218 0.45549 0.46337 Beta virt. eigenvalues -- 0.46922 0.47195 0.47906 0.48684 0.49352 Beta virt. eigenvalues -- 0.49655 0.50272 0.50617 0.51451 0.51981 Beta virt. eigenvalues -- 0.52734 0.53746 0.54190 0.54829 0.55189 Beta virt. eigenvalues -- 0.56018 0.56145 0.56804 0.57181 0.58192 Beta virt. eigenvalues -- 0.59228 0.59457 0.60159 0.60759 0.61132 Beta virt. eigenvalues -- 0.61439 0.62510 0.63051 0.63542 0.64535 Beta virt. eigenvalues -- 0.65622 0.65911 0.66697 0.67229 0.68468 Beta virt. eigenvalues -- 0.68689 0.70317 0.71224 0.71724 0.72204 Beta virt. eigenvalues -- 0.73376 0.73684 0.75113 0.75471 0.75721 Beta virt. eigenvalues -- 0.76604 0.77211 0.78251 0.78667 0.79218 Beta virt. eigenvalues -- 0.79538 0.80577 0.81351 0.82253 0.82575 Beta virt. eigenvalues -- 0.82654 0.83045 0.84246 0.84891 0.85122 Beta virt. eigenvalues -- 0.85633 0.86332 0.87356 0.88093 0.88333 Beta virt. eigenvalues -- 0.88749 0.90249 0.90569 0.90962 0.91793 Beta virt. eigenvalues -- 0.92185 0.92291 0.93531 0.94417 0.94684 Beta virt. eigenvalues -- 0.95126 0.95766 0.96280 0.97000 0.97486 Beta virt. eigenvalues -- 0.98702 0.98981 1.00156 1.00558 1.00678 Beta virt. eigenvalues -- 1.01365 1.02042 1.02931 1.03279 1.03729 Beta virt. eigenvalues -- 1.04343 1.05100 1.05365 1.06601 1.07087 Beta virt. eigenvalues -- 1.07361 1.07879 1.08737 1.09324 1.10145 Beta virt. eigenvalues -- 1.11036 1.11547 1.12397 1.12817 1.13037 Beta virt. eigenvalues -- 1.14063 1.15084 1.15640 1.16604 1.18009 Beta virt. eigenvalues -- 1.18378 1.18502 1.19443 1.19535 1.20748 Beta virt. eigenvalues -- 1.21583 1.22237 1.22682 1.24642 1.25138 Beta virt. eigenvalues -- 1.25504 1.26946 1.27599 1.28162 1.28625 Beta virt. eigenvalues -- 1.29332 1.30436 1.32354 1.32870 1.33396 Beta virt. eigenvalues -- 1.33938 1.34362 1.35758 1.36792 1.37623 Beta virt. eigenvalues -- 1.38601 1.39553 1.40213 1.41067 1.41565 Beta virt. eigenvalues -- 1.42899 1.43965 1.44167 1.45320 1.46163 Beta virt. eigenvalues -- 1.46572 1.47551 1.47999 1.49193 1.49357 Beta virt. eigenvalues -- 1.50357 1.50958 1.52041 1.52747 1.53609 Beta virt. eigenvalues -- 1.54451 1.55173 1.55663 1.56414 1.56768 Beta virt. eigenvalues -- 1.57608 1.58297 1.59043 1.59653 1.60116 Beta virt. eigenvalues -- 1.60981 1.61092 1.61580 1.62877 1.63893 Beta virt. eigenvalues -- 1.64375 1.65099 1.65810 1.66881 1.67742 Beta virt. eigenvalues -- 1.68226 1.69831 1.70122 1.71297 1.71974 Beta virt. eigenvalues -- 1.72529 1.73628 1.74052 1.74668 1.76034 Beta virt. eigenvalues -- 1.77072 1.77351 1.78286 1.80024 1.80966 Beta virt. eigenvalues -- 1.81336 1.82067 1.82820 1.83538 1.85353 Beta virt. eigenvalues -- 1.85427 1.85961 1.86226 1.87189 1.88719 Beta virt. eigenvalues -- 1.89833 1.90963 1.91045 1.91452 1.92944 Beta virt. eigenvalues -- 1.94259 1.95353 1.96757 1.97960 1.98766 Beta virt. eigenvalues -- 2.00066 2.01856 2.02192 2.02231 2.04308 Beta virt. eigenvalues -- 2.05577 2.07237 2.08299 2.08743 2.10123 Beta virt. eigenvalues -- 2.10339 2.11253 2.13127 2.13786 2.14986 Beta virt. eigenvalues -- 2.15465 2.16376 2.17606 2.18912 2.19378 Beta virt. eigenvalues -- 2.19734 2.21288 2.21673 2.22082 2.24396 Beta virt. eigenvalues -- 2.25598 2.26345 2.27680 2.28238 2.29265 Beta virt. eigenvalues -- 2.30258 2.32681 2.33238 2.35505 2.35917 Beta virt. eigenvalues -- 2.36570 2.38194 2.38662 2.40092 2.40765 Beta virt. eigenvalues -- 2.41658 2.43717 2.44895 2.45661 2.46764 Beta virt. eigenvalues -- 2.49406 2.50908 2.51568 2.52642 2.53865 Beta virt. eigenvalues -- 2.56655 2.57641 2.59076 2.59472 2.60714 Beta virt. eigenvalues -- 2.63211 2.65894 2.67013 2.68618 2.69571 Beta virt. eigenvalues -- 2.70940 2.73708 2.75397 2.76446 2.79092 Beta virt. eigenvalues -- 2.79841 2.80783 2.84411 2.86275 2.88812 Beta virt. eigenvalues -- 2.89679 2.91542 2.94297 2.96324 2.97865 Beta virt. eigenvalues -- 2.99191 3.01598 3.03176 3.05505 3.05608 Beta virt. eigenvalues -- 3.11715 3.12004 3.13095 3.15117 3.19237 Beta virt. eigenvalues -- 3.19928 3.22035 3.23082 3.26452 3.27633 Beta virt. eigenvalues -- 3.28963 3.29620 3.31818 3.32949 3.33294 Beta virt. eigenvalues -- 3.34901 3.36249 3.36913 3.38940 3.40160 Beta virt. eigenvalues -- 3.43067 3.43622 3.45179 3.46294 3.47440 Beta virt. eigenvalues -- 3.48076 3.49548 3.51230 3.52172 3.53388 Beta virt. eigenvalues -- 3.54382 3.55750 3.57935 3.58580 3.59289 Beta virt. eigenvalues -- 3.60416 3.61366 3.62702 3.64568 3.66196 Beta virt. eigenvalues -- 3.68100 3.69515 3.70675 3.71772 3.72625 Beta virt. eigenvalues -- 3.73618 3.75025 3.75434 3.76764 3.77363 Beta virt. eigenvalues -- 3.80155 3.81945 3.82759 3.83607 3.84741 Beta virt. eigenvalues -- 3.85252 3.87764 3.89191 3.91383 3.93018 Beta virt. eigenvalues -- 3.94245 3.95713 3.96178 3.97407 3.98401 Beta virt. eigenvalues -- 4.01220 4.02046 4.02915 4.05200 4.05346 Beta virt. eigenvalues -- 4.05967 4.07324 4.08273 4.09623 4.10798 Beta virt. eigenvalues -- 4.12192 4.12871 4.13436 4.14036 4.15318 Beta virt. eigenvalues -- 4.17944 4.20866 4.21096 4.23480 4.24048 Beta virt. eigenvalues -- 4.25640 4.27161 4.29583 4.31615 4.34162 Beta virt. eigenvalues -- 4.35075 4.36103 4.36906 4.38525 4.40980 Beta virt. eigenvalues -- 4.43268 4.43885 4.45805 4.47530 4.48697 Beta virt. eigenvalues -- 4.50013 4.52227 4.53730 4.54430 4.55303 Beta virt. eigenvalues -- 4.56965 4.59337 4.60232 4.61369 4.62045 Beta virt. eigenvalues -- 4.64723 4.66624 4.67902 4.68963 4.70091 Beta virt. eigenvalues -- 4.70772 4.72579 4.74000 4.75641 4.77302 Beta virt. eigenvalues -- 4.78745 4.79233 4.83851 4.85404 4.88830 Beta virt. eigenvalues -- 4.89908 4.90953 4.92605 4.94750 4.96155 Beta virt. eigenvalues -- 4.96888 5.00197 5.01243 5.02362 5.03727 Beta virt. eigenvalues -- 5.05258 5.07255 5.08559 5.10249 5.10882 Beta virt. eigenvalues -- 5.12292 5.14486 5.15988 5.17937 5.18861 Beta virt. eigenvalues -- 5.20631 5.21650 5.23571 5.24949 5.25476 Beta virt. eigenvalues -- 5.27742 5.28487 5.29055 5.31467 5.32793 Beta virt. eigenvalues -- 5.35390 5.37172 5.38303 5.42084 5.43109 Beta virt. eigenvalues -- 5.45871 5.50526 5.53407 5.54493 5.57224 Beta virt. eigenvalues -- 5.58561 5.59287 5.63446 5.64497 5.68594 Beta virt. eigenvalues -- 5.69158 5.78358 5.79860 5.81205 5.85692 Beta virt. eigenvalues -- 5.88401 5.89437 5.91652 5.93865 5.96151 Beta virt. eigenvalues -- 5.97089 6.00390 6.01613 6.05212 6.08825 Beta virt. eigenvalues -- 6.10789 6.16779 6.23490 6.25501 6.29083 Beta virt. eigenvalues -- 6.30230 6.32574 6.33113 6.38214 6.42789 Beta virt. eigenvalues -- 6.43676 6.45914 6.48863 6.50673 6.51630 Beta virt. eigenvalues -- 6.56626 6.58103 6.59743 6.63259 6.64806 Beta virt. eigenvalues -- 6.66067 6.67316 6.67473 6.70303 6.74906 Beta virt. eigenvalues -- 6.76165 6.83618 6.87324 6.88525 6.90459 Beta virt. eigenvalues -- 6.92261 6.93726 6.94258 6.98753 7.00156 Beta virt. eigenvalues -- 7.03661 7.06003 7.09762 7.11147 7.18406 Beta virt. eigenvalues -- 7.19679 7.22267 7.25604 7.28245 7.30701 Beta virt. eigenvalues -- 7.35433 7.39787 7.50458 7.52088 7.58668 Beta virt. eigenvalues -- 7.74950 7.82545 7.88193 7.94138 8.23371 Beta virt. eigenvalues -- 8.34810 8.37138 13.79159 14.88723 15.28549 Beta virt. eigenvalues -- 15.50536 17.43131 17.50440 17.62805 18.10721 Beta virt. eigenvalues -- 19.07652 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.402746 0.303039 -0.031594 -0.038770 0.091700 0.006700 2 C 0.303039 6.117657 0.381050 0.492809 -0.125995 -0.121107 3 H -0.031594 0.381050 0.402137 0.013678 -0.017964 -0.010220 4 H -0.038770 0.492809 0.013678 0.410806 -0.103336 -0.027630 5 C 0.091700 -0.125995 -0.017964 -0.103336 5.859429 0.295143 6 H 0.006700 -0.121107 -0.010220 -0.027630 0.295143 0.610879 7 C -0.000205 0.123333 0.003674 0.004997 -0.178651 -0.023934 8 H 0.003600 0.028397 0.006223 0.002172 -0.125721 -0.031236 9 H 0.008087 -0.104705 -0.043258 -0.010011 -0.074970 0.057287 10 C -0.023277 -0.047271 -0.011196 0.004020 -0.042014 0.035264 11 H -0.003970 0.010910 0.005328 0.003034 0.012398 -0.012225 12 C -0.002143 -0.014086 0.003382 -0.001703 0.007754 0.006699 13 H -0.000718 -0.000806 0.000037 -0.000090 0.010674 0.001011 14 H 0.001143 0.003901 0.001363 -0.000181 0.000480 -0.002082 15 H -0.000620 -0.000947 -0.000005 0.000084 -0.002352 0.000474 16 O -0.015859 0.061522 0.027931 0.019211 -0.111891 -0.030780 17 O 0.000891 -0.007902 -0.006956 -0.013691 -0.058202 -0.015547 18 H -0.002560 0.024329 0.002497 0.015729 -0.017581 0.000375 19 O -0.002087 0.009828 -0.000528 -0.000042 -0.012196 -0.002579 20 O -0.010263 -0.002424 0.000662 0.001745 -0.007118 -0.005496 7 8 9 10 11 12 1 H -0.000205 0.003600 0.008087 -0.023277 -0.003970 -0.002143 2 C 0.123333 0.028397 -0.104705 -0.047271 0.010910 -0.014086 3 H 0.003674 0.006223 -0.043258 -0.011196 0.005328 0.003382 4 H 0.004997 0.002172 -0.010011 0.004020 0.003034 -0.001703 5 C -0.178651 -0.125721 -0.074970 -0.042014 0.012398 0.007754 6 H -0.023934 -0.031236 0.057287 0.035264 -0.012225 0.006699 7 C 5.989026 0.559155 0.098896 -0.163167 -0.003517 0.038219 8 H 0.559155 0.636868 -0.152022 -0.126844 0.024524 -0.062763 9 H 0.098896 -0.152022 0.880675 0.100363 -0.056457 0.029256 10 C -0.163167 -0.126844 0.100363 5.890909 0.323120 -0.411348 11 H -0.003517 0.024524 -0.056457 0.323120 0.621232 -0.145656 12 C 0.038219 -0.062763 0.029256 -0.411348 -0.145656 6.418988 13 H -0.034814 -0.039647 0.004835 -0.035032 -0.012361 0.420706 14 H 0.015126 0.006268 -0.030025 -0.004166 0.016673 0.369996 15 H 0.000595 -0.004692 0.005537 -0.058386 -0.033444 0.470847 16 O -0.028550 0.007513 -0.013132 -0.002626 -0.003655 -0.003873 17 O -0.034095 -0.010417 0.002410 0.003239 0.000533 -0.000644 18 H 0.003275 -0.000159 -0.001441 0.000530 0.000465 -0.000123 19 O 0.133267 0.014713 -0.007114 -0.128317 -0.108037 0.055853 20 O 0.002083 0.004119 0.001787 -0.038945 -0.019301 0.008754 13 14 15 16 17 18 1 H -0.000718 0.001143 -0.000620 -0.015859 0.000891 -0.002560 2 C -0.000806 0.003901 -0.000947 0.061522 -0.007902 0.024329 3 H 0.000037 0.001363 -0.000005 0.027931 -0.006956 0.002497 4 H -0.000090 -0.000181 0.000084 0.019211 -0.013691 0.015729 5 C 0.010674 0.000480 -0.002352 -0.111891 -0.058202 -0.017581 6 H 0.001011 -0.002082 0.000474 -0.030780 -0.015547 0.000375 7 C -0.034814 0.015126 0.000595 -0.028550 -0.034095 0.003275 8 H -0.039647 0.006268 -0.004692 0.007513 -0.010417 -0.000159 9 H 0.004835 -0.030025 0.005537 -0.013132 0.002410 -0.001441 10 C -0.035032 -0.004166 -0.058386 -0.002626 0.003239 0.000530 11 H -0.012361 0.016673 -0.033444 -0.003655 0.000533 0.000465 12 C 0.420706 0.369996 0.470847 -0.003873 -0.000644 -0.000123 13 H 0.419322 -0.001796 -0.008306 -0.000179 -0.000112 0.000050 14 H -0.001796 0.362038 -0.009111 0.000061 -0.000016 -0.000025 15 H -0.008306 -0.009111 0.389031 0.000210 -0.000002 -0.000021 16 O -0.000179 0.000061 0.000210 8.726306 -0.157115 0.025700 17 O -0.000112 -0.000016 -0.000002 -0.157115 8.453307 0.173850 18 H 0.000050 -0.000025 -0.000021 0.025700 0.173850 0.601543 19 O 0.019968 -0.006675 0.022406 0.000829 0.000665 0.000101 20 O -0.001562 -0.001763 -0.001843 0.001802 0.000552 0.000018 19 20 1 H -0.002087 -0.010263 2 C 0.009828 -0.002424 3 H -0.000528 0.000662 4 H -0.000042 0.001745 5 C -0.012196 -0.007118 6 H -0.002579 -0.005496 7 C 0.133267 0.002083 8 H 0.014713 0.004119 9 H -0.007114 0.001787 10 C -0.128317 -0.038945 11 H -0.108037 -0.019301 12 C 0.055853 0.008754 13 H 0.019968 -0.001562 14 H -0.006675 -0.001763 15 H 0.022406 -0.001843 16 O 0.000829 0.001802 17 O 0.000665 0.000552 18 H 0.000101 0.000018 19 O 8.597819 -0.307142 20 O -0.307142 8.740674 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.000605 0.001136 -0.000092 0.000257 -0.000514 -0.000825 2 C 0.001136 -0.000686 -0.000775 -0.001539 -0.000490 0.000147 3 H -0.000092 -0.000775 -0.000053 -0.000260 0.000254 0.000471 4 H 0.000257 -0.001539 -0.000260 0.000504 -0.000597 0.000683 5 C -0.000514 -0.000490 0.000254 -0.000597 0.015491 -0.000216 6 H -0.000825 0.000147 0.000471 0.000683 -0.000216 0.000475 7 C -0.000425 -0.003033 -0.001248 -0.000484 -0.009955 -0.004984 8 H -0.000299 -0.002660 -0.000055 -0.000420 0.005217 0.003127 9 H 0.000291 0.002704 0.000616 0.000810 -0.001957 -0.001137 10 C -0.000320 -0.000047 0.000995 0.000560 0.003024 0.001672 11 H 0.000895 0.003746 0.000438 0.000490 -0.002863 -0.001481 12 C 0.000069 0.001624 -0.000053 0.000127 -0.004991 -0.001229 13 H 0.000063 0.000353 0.000038 0.000029 -0.000876 -0.000293 14 H -0.000114 -0.000506 -0.000071 -0.000039 0.000984 0.000223 15 H 0.000021 0.000229 -0.000014 0.000017 -0.000474 -0.000126 16 O 0.000064 -0.000261 -0.000148 0.000050 -0.001032 -0.000137 17 O 0.000013 0.000012 0.000007 -0.000121 -0.000318 0.000155 18 H -0.000002 0.000102 0.000001 0.000021 -0.000065 -0.000007 19 O -0.000152 -0.001663 0.000046 -0.000180 0.008111 0.005231 20 O -0.000515 -0.000448 -0.000299 -0.000251 -0.003498 -0.003723 7 8 9 10 11 12 1 H -0.000425 -0.000299 0.000291 -0.000320 0.000895 0.000069 2 C -0.003033 -0.002660 0.002704 -0.000047 0.003746 0.001624 3 H -0.001248 -0.000055 0.000616 0.000995 0.000438 -0.000053 4 H -0.000484 -0.000420 0.000810 0.000560 0.000490 0.000127 5 C -0.009955 0.005217 -0.001957 0.003024 -0.002863 -0.004991 6 H -0.004984 0.003127 -0.001137 0.001672 -0.001481 -0.001229 7 C 0.001528 -0.024839 0.021239 0.011125 0.012084 0.015433 8 H -0.024839 0.003226 0.007439 0.012280 0.001323 -0.005876 9 H 0.021239 0.007439 -0.011737 -0.011845 -0.005283 -0.000826 10 C 0.011125 0.012280 -0.011845 0.058169 0.001554 -0.056409 11 H 0.012084 0.001323 -0.005283 0.001554 0.000716 -0.005925 12 C 0.015433 -0.005876 -0.000826 -0.056409 -0.005925 0.041622 13 H 0.005606 0.000878 -0.001736 -0.002715 -0.000226 -0.000063 14 H -0.007141 0.000085 0.001498 0.012551 0.001936 -0.006940 15 H 0.002362 -0.001231 0.000410 -0.027845 -0.001561 0.017582 16 O 0.000925 -0.000954 0.000238 -0.000044 0.000486 0.000292 17 O 0.000145 0.000233 -0.000170 0.000011 0.000029 -0.000008 18 H -0.000047 -0.000009 0.000001 -0.000004 -0.000006 -0.000009 19 O -0.021397 0.009280 -0.000159 -0.037393 -0.004689 0.016595 20 O 0.006599 -0.004383 0.001013 0.023383 -0.003933 -0.004100 13 14 15 16 17 18 1 H 0.000063 -0.000114 0.000021 0.000064 0.000013 -0.000002 2 C 0.000353 -0.000506 0.000229 -0.000261 0.000012 0.000102 3 H 0.000038 -0.000071 -0.000014 -0.000148 0.000007 0.000001 4 H 0.000029 -0.000039 0.000017 0.000050 -0.000121 0.000021 5 C -0.000876 0.000984 -0.000474 -0.001032 -0.000318 -0.000065 6 H -0.000293 0.000223 -0.000126 -0.000137 0.000155 -0.000007 7 C 0.005606 -0.007141 0.002362 0.000925 0.000145 -0.000047 8 H 0.000878 0.000085 -0.001231 -0.000954 0.000233 -0.000009 9 H -0.001736 0.001498 0.000410 0.000238 -0.000170 0.000001 10 C -0.002715 0.012551 -0.027845 -0.000044 0.000011 -0.000004 11 H -0.000226 0.001936 -0.001561 0.000486 0.000029 -0.000006 12 C -0.000063 -0.006940 0.017582 0.000292 -0.000008 -0.000009 13 H -0.002411 0.001114 0.000765 0.000075 -0.000003 -0.000002 14 H 0.001114 0.001433 -0.004191 -0.000075 0.000003 0.000003 15 H 0.000765 -0.004191 0.008379 0.000033 -0.000001 -0.000001 16 O 0.000075 -0.000075 0.000033 0.002181 -0.000325 0.000043 17 O -0.000003 0.000003 -0.000001 -0.000325 0.000311 -0.000001 18 H -0.000002 0.000003 -0.000001 0.000043 -0.000001 -0.000003 19 O -0.000601 -0.001137 0.010007 -0.000946 0.000009 0.000011 20 O -0.000523 0.000654 -0.001689 0.000227 0.000037 -0.000001 19 20 1 H -0.000152 -0.000515 2 C -0.001663 -0.000448 3 H 0.000046 -0.000299 4 H -0.000180 -0.000251 5 C 0.008111 -0.003498 6 H 0.005231 -0.003723 7 C -0.021397 0.006599 8 H 0.009280 -0.004383 9 H -0.000159 0.001013 10 C -0.037393 0.023383 11 H -0.004689 -0.003933 12 C 0.016595 -0.004100 13 H -0.000601 -0.000523 14 H -0.001137 0.000654 15 H 0.010007 -0.001689 16 O -0.000946 0.000227 17 O 0.000009 0.000037 18 H 0.000011 -0.000001 19 O 0.483348 -0.167576 20 O -0.167576 0.857704 Mulliken charges and spin densities: 1 2 1 H 0.314160 0.000156 2 C -1.131532 -0.002054 3 H 0.273759 -0.000200 4 H 0.227169 -0.000343 5 C 0.600413 0.005235 6 H 0.269003 -0.001973 7 C -0.504714 0.003495 8 H 0.259947 0.002363 9 H 0.304003 0.001409 10 C 0.735143 -0.011300 11 H 0.380405 -0.002270 12 C -1.188116 0.006916 13 H 0.258819 -0.000526 14 H 0.278792 0.000271 15 H 0.230547 0.002672 16 O -0.503427 0.000689 17 O -0.330748 0.000017 18 H 0.173446 0.000025 19 O -0.280731 0.296742 20 O -0.366340 0.698677 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.316444 -0.002441 5 C 0.869417 0.003262 7 C 0.059236 0.007267 10 C 1.115548 -0.013570 12 C -0.419958 0.009332 16 O -0.503427 0.000689 17 O -0.157302 0.000042 19 O -0.280731 0.296742 20 O -0.366340 0.698677 APT charges: 1 1 H 0.016513 2 C -0.037555 3 H -0.008715 4 H 0.004479 5 C 0.449207 6 H -0.029765 7 C -0.013968 8 H 0.002166 9 H -0.000858 10 C 0.425836 11 H -0.018226 12 C 0.003593 13 H 0.009295 14 H 0.010319 15 H -0.002136 16 O -0.318258 17 O -0.316934 18 H 0.242179 19 O -0.300753 20 O -0.116419 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 2 C -0.025279 5 C 0.419443 7 C -0.012660 10 C 0.407610 12 C 0.021071 16 O -0.318258 17 O -0.074755 19 O -0.300753 20 O -0.116419 Electronic spatial extent (au): = 1535.5584 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4002 Y= -2.1854 Z= 2.6708 Tot= 3.4741 Quadrupole moment (field-independent basis, Debye-Ang): XX= -50.5487 YY= -58.3911 ZZ= -55.3915 XY= -5.3710 XZ= -3.2095 YZ= 0.5735 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.2284 YY= -3.6140 ZZ= -0.6144 XY= -5.3710 XZ= -3.2095 YZ= 0.5735 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -27.9838 YYY= -1.9309 ZZZ= -6.3654 XYY= -4.1814 XXY= -5.7510 XXZ= 19.8618 XZZ= 0.9543 YZZ= 0.3148 YYZ= 0.9686 XYZ= 3.4069 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1106.5996 YYYY= -391.5914 ZZZZ= -228.3386 XXXY= 17.7127 XXXZ= -45.2539 YYYX= 1.4951 YYYZ= -1.7202 ZZZX= 2.5925 ZZZY= -3.0279 XXYY= -289.3275 XXZZ= -266.0691 YYZZ= -98.2910 XXYZ= 1.9873 YYXZ= 3.2714 ZZXY= 2.8293 N-N= 4.951929307254D+02 E-N=-2.157300053863D+03 KE= 4.950152681834D+02 Exact polarizability: 94.604 -5.375 83.971 -0.133 0.828 71.852 Approx polarizability: 88.807 -4.673 92.998 -0.336 0.463 80.944 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00003 0.11962 0.04268 0.03990 2 C(13) -0.00028 -0.31354 -0.11188 -0.10459 3 H(1) 0.00000 0.00361 0.00129 0.00120 4 H(1) -0.00001 -0.05876 -0.02097 -0.01960 5 C(13) 0.00089 0.99864 0.35634 0.33311 6 H(1) 0.00039 1.72510 0.61556 0.57543 7 C(13) 0.01131 12.71110 4.53564 4.23997 8 H(1) 0.00003 0.13509 0.04820 0.04506 9 H(1) 0.00099 4.43015 1.58079 1.47774 10 C(13) -0.01027 -11.54232 -4.11859 -3.85010 11 H(1) 0.00126 5.62693 2.00783 1.87694 12 C(13) 0.00300 3.36997 1.20249 1.12410 13 H(1) -0.00012 -0.55307 -0.19735 -0.18448 14 H(1) 0.00014 0.61058 0.21787 0.20367 15 H(1) -0.00007 -0.31325 -0.11178 -0.10449 16 O(17) 0.00175 -1.06298 -0.37930 -0.35457 17 O(17) 0.00001 -0.00518 -0.00185 -0.00173 18 H(1) 0.00000 0.01343 0.00479 0.00448 19 O(17) 0.04188 -25.38741 -9.05886 -8.46833 20 O(17) 0.03938 -23.87097 -8.51776 -7.96250 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.001242 -0.004475 0.003234 2 Atom 0.002350 -0.001915 -0.000435 3 Atom 0.000505 -0.000778 0.000273 4 Atom 0.002430 -0.001740 -0.000690 5 Atom 0.004218 -0.000332 -0.003885 6 Atom 0.012603 -0.004118 -0.008485 7 Atom 0.011301 0.002621 -0.013923 8 Atom -0.001942 0.005135 -0.003193 9 Atom -0.001515 0.003369 -0.001854 10 Atom -0.004829 0.009961 -0.005132 11 Atom -0.009942 0.001815 0.008127 12 Atom -0.004937 0.011682 -0.006746 13 Atom -0.002868 0.006822 -0.003954 14 Atom -0.002180 0.003447 -0.001267 15 Atom 0.001481 0.002203 -0.003684 16 Atom 0.002736 0.001575 -0.004310 17 Atom 0.002682 -0.001416 -0.001266 18 Atom 0.001384 -0.000577 -0.000806 19 Atom 1.112978 -0.775081 -0.337897 20 Atom 2.053312 -1.414289 -0.639023 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.001553 -0.007283 -0.001855 2 Atom 0.002059 -0.004124 -0.001611 3 Atom 0.001432 -0.002208 -0.001323 4 Atom 0.000640 -0.002338 -0.000314 5 Atom 0.005852 -0.002415 -0.001985 6 Atom 0.006955 0.001710 0.000747 7 Atom 0.018581 -0.003155 -0.002384 8 Atom 0.006095 0.001848 0.003234 9 Atom 0.002718 -0.000854 -0.003039 10 Atom 0.002379 -0.003236 -0.011993 11 Atom 0.000515 -0.002046 -0.014395 12 Atom -0.007087 0.001253 -0.003215 13 Atom -0.003804 -0.000332 0.001339 14 Atom -0.001388 0.000499 -0.002588 15 Atom -0.006409 0.003007 -0.003100 16 Atom 0.005711 0.000025 -0.000804 17 Atom 0.001096 0.000360 0.000113 18 Atom 0.000670 -0.000216 -0.000075 19 Atom 0.347992 0.979432 0.126335 20 Atom 0.617158 1.728845 0.287526 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0051 -2.733 -0.975 -0.912 0.7180 0.1932 0.6687 1 H(1) Bbb -0.0049 -2.599 -0.927 -0.867 -0.2539 0.9672 -0.0068 Bcc 0.0100 5.332 1.903 1.779 -0.6481 -0.1649 0.7435 Baa -0.0034 -0.458 -0.163 -0.153 0.5397 0.1493 0.8285 2 C(13) Bbb -0.0027 -0.368 -0.131 -0.123 -0.3384 0.9396 0.0511 Bcc 0.0062 0.826 0.295 0.276 0.7709 0.3079 -0.5576 Baa -0.0018 -0.974 -0.348 -0.325 0.7243 -0.1366 0.6759 3 H(1) Bbb -0.0017 -0.888 -0.317 -0.296 -0.1954 0.8993 0.3911 Bcc 0.0035 1.863 0.665 0.621 0.6612 0.4154 -0.6247 Baa -0.0019 -1.038 -0.370 -0.346 0.4844 -0.2118 0.8488 4 H(1) Bbb -0.0018 -0.974 -0.348 -0.325 -0.0098 0.9689 0.2474 Bcc 0.0038 2.013 0.718 0.671 0.8748 0.1282 -0.4673 Baa -0.0048 -0.643 -0.230 -0.215 -0.1179 0.5286 0.8407 5 C(13) Bbb -0.0042 -0.561 -0.200 -0.187 -0.5891 0.6443 -0.4877 Bcc 0.0090 1.204 0.430 0.402 0.7994 0.5528 -0.2354 Baa -0.0086 -4.609 -1.645 -1.537 -0.0528 -0.0832 0.9951 6 H(1) Bbb -0.0066 -3.535 -1.261 -1.179 -0.3443 0.9369 0.0601 Bcc 0.0153 8.144 2.906 2.717 0.9374 0.3394 0.0782 Baa -0.0143 -1.921 -0.685 -0.641 0.1026 0.0275 0.9943 7 C(13) Bbb -0.0121 -1.626 -0.580 -0.542 -0.6175 0.7854 0.0420 Bcc 0.0264 3.547 1.266 1.183 0.7798 0.6184 -0.0975 Baa -0.0055 -2.909 -1.038 -0.970 0.8653 -0.5012 0.0097 8 H(1) Bbb -0.0043 -2.277 -0.812 -0.759 -0.1470 -0.2352 0.9608 Bcc 0.0097 5.185 1.850 1.730 0.4792 0.8328 0.2772 Baa -0.0034 -1.810 -0.646 -0.604 -0.3673 0.5001 0.7842 9 H(1) Bbb -0.0025 -1.312 -0.468 -0.438 0.8581 -0.1430 0.4931 Bcc 0.0059 3.121 1.114 1.041 0.3588 0.8541 -0.3766 Baa -0.0122 -1.633 -0.583 -0.545 0.2376 0.4430 0.8645 10 C(13) Bbb -0.0050 -0.674 -0.241 -0.225 0.9574 -0.2572 -0.1314 Bcc 0.0172 2.307 0.823 0.769 0.1641 0.8589 -0.4852 Baa -0.0108 -5.767 -2.058 -1.924 0.7626 0.4726 0.4417 11 H(1) Bbb -0.0090 -4.815 -1.718 -1.606 0.6437 -0.6223 -0.4455 Bcc 0.0198 10.581 3.776 3.530 -0.0643 -0.6240 0.7787 Baa -0.0076 -1.015 -0.362 -0.339 0.9253 0.3025 -0.2287 12 C(13) Bbb -0.0073 -0.977 -0.349 -0.326 0.1641 0.2242 0.9606 Bcc 0.0148 1.992 0.711 0.665 -0.3419 0.9264 -0.1578 Baa -0.0043 -2.280 -0.814 -0.761 0.7375 0.3243 -0.5923 13 H(1) Bbb -0.0040 -2.143 -0.765 -0.715 0.5927 0.1095 0.7979 Bcc 0.0083 4.424 1.578 1.476 -0.3236 0.9396 0.1115 Baa -0.0026 -1.365 -0.487 -0.455 0.8020 0.3830 0.4584 14 H(1) Bbb -0.0023 -1.248 -0.445 -0.416 -0.5616 0.2218 0.7971 Bcc 0.0049 2.613 0.932 0.871 -0.2036 0.8967 -0.3930 Baa -0.0051 -2.714 -0.969 -0.905 -0.2854 0.1515 0.9464 15 H(1) Bbb -0.0046 -2.439 -0.870 -0.814 0.7002 0.7072 0.0980 Bcc 0.0097 5.153 1.839 1.719 -0.6544 0.6906 -0.3079 Baa -0.0047 0.338 0.121 0.113 -0.3015 0.3875 0.8712 16 O(17) Bbb -0.0032 0.235 0.084 0.078 -0.6015 0.6317 -0.4891 Bcc 0.0079 -0.573 -0.204 -0.191 0.7398 0.6715 -0.0427 Baa -0.0017 0.122 0.044 0.041 -0.2383 0.9696 -0.0560 17 O(17) Bbb -0.0013 0.094 0.034 0.031 -0.0992 0.0330 0.9945 Bcc 0.0030 -0.216 -0.077 -0.072 0.9661 0.2426 0.0883 Baa -0.0008 -0.442 -0.158 -0.148 0.0397 0.1855 0.9819 18 H(1) Bbb -0.0008 -0.418 -0.149 -0.139 -0.3062 0.9376 -0.1647 Bcc 0.0016 0.860 0.307 0.287 0.9511 0.2941 -0.0940 Baa -0.8742 63.254 22.571 21.099 -0.4117 0.6964 0.5879 19 O(17) Bbb -0.7877 56.996 20.338 19.012 0.2204 0.7020 -0.6772 Bcc 1.6618 -120.250 -42.908 -40.111 0.8843 0.1492 0.4425 Baa -1.5232 110.217 39.328 36.764 -0.2639 0.9415 0.2098 20 O(17) Bbb -1.4800 107.091 38.213 35.722 -0.3763 -0.3008 0.8763 Bcc 3.0032 -217.308 -77.541 -72.486 0.8881 0.1523 0.4336 --------------------------------------------------------------------------------- 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 --- -6.4862 -0.0008 -0.0004 0.0006 3.0505 12.9203 Low frequencies --- 63.6804 76.8237 99.3851 Diagonal vibrational polarizability: 27.0172451 37.0419418 24.9941663 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 -- 63.4741 76.7901 99.2052 Red. masses -- 5.3983 4.2562 5.6901 Frc consts -- 0.0128 0.0148 0.0330 IR Inten -- 1.0693 0.3759 3.0619 Atom AN X Y Z X Y Z X Y Z 1 1 0.04 0.28 -0.31 0.02 -0.11 0.16 0.08 0.23 -0.17 2 6 0.02 0.24 -0.17 -0.04 -0.01 0.09 0.08 0.21 -0.09 3 1 0.03 0.37 -0.03 -0.21 0.00 0.09 0.08 0.29 0.00 4 1 0.03 0.26 -0.25 0.02 0.10 0.00 0.08 0.22 -0.14 5 6 -0.02 -0.01 -0.09 0.03 -0.06 0.12 0.04 0.05 -0.04 6 1 -0.03 -0.14 -0.24 0.11 -0.08 0.10 0.00 -0.03 -0.14 7 6 -0.03 -0.04 0.03 0.01 -0.10 0.21 0.03 0.03 0.00 8 1 -0.04 -0.16 0.07 -0.07 -0.26 0.27 0.03 0.01 0.00 9 1 -0.05 0.03 0.12 0.07 0.01 0.37 -0.02 0.04 0.00 10 6 -0.03 -0.03 -0.03 0.02 -0.01 0.00 0.06 -0.07 0.03 11 1 0.02 -0.06 -0.01 0.13 0.02 -0.02 0.11 -0.22 0.11 12 6 -0.01 0.00 -0.13 0.07 0.05 -0.14 0.00 -0.11 -0.16 13 1 -0.03 0.09 -0.17 -0.03 0.06 -0.14 -0.04 0.07 -0.24 14 1 0.02 -0.06 -0.20 0.20 0.04 -0.12 -0.03 -0.23 -0.31 15 1 -0.02 0.00 -0.12 0.07 0.11 -0.25 0.04 -0.21 -0.10 16 8 -0.03 -0.09 0.09 0.01 0.00 0.05 0.03 -0.01 0.10 17 8 -0.05 -0.15 0.00 0.15 0.12 -0.22 0.04 -0.04 -0.06 18 1 -0.01 -0.01 0.08 0.01 0.29 -0.27 0.06 0.16 0.03 19 8 -0.12 0.03 0.00 -0.19 -0.02 -0.08 0.13 0.04 0.18 20 8 0.26 0.07 0.27 -0.05 -0.01 0.03 -0.39 -0.09 0.04 4 5 6 A A A Frequencies -- 140.8595 150.2330 213.6509 Red. masses -- 3.0483 4.1044 1.0714 Frc consts -- 0.0356 0.0546 0.0288 IR Inten -- 4.8211 1.3584 0.1728 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.20 -0.12 0.16 0.05 -0.25 0.00 0.03 -0.02 2 6 0.13 -0.04 0.07 0.17 0.00 -0.13 0.02 0.01 -0.01 3 1 0.51 -0.02 0.12 0.26 0.05 -0.07 0.05 0.01 0.00 4 1 -0.02 -0.29 0.25 0.15 -0.03 -0.10 0.00 -0.02 0.01 5 6 -0.04 -0.03 0.04 0.06 -0.10 -0.12 0.01 0.01 -0.01 6 1 -0.18 -0.03 0.02 0.10 -0.14 -0.16 0.00 0.01 -0.01 7 6 -0.02 0.03 -0.14 0.02 -0.16 -0.09 0.01 0.01 -0.02 8 1 -0.01 0.20 -0.20 0.08 -0.16 -0.09 0.01 0.03 -0.02 9 1 0.00 -0.09 -0.28 -0.01 -0.15 -0.08 0.00 -0.01 -0.04 10 6 -0.04 0.01 -0.03 -0.05 -0.05 0.00 0.01 0.00 -0.01 11 1 -0.11 0.00 -0.02 -0.19 -0.03 -0.02 0.02 0.00 -0.01 12 6 -0.04 0.01 0.05 0.11 0.12 0.14 -0.01 -0.03 0.01 13 1 0.02 -0.01 0.06 0.31 0.11 0.16 -0.34 -0.48 0.18 14 1 -0.08 0.03 0.06 0.15 0.11 0.14 0.25 0.29 0.43 15 1 -0.05 0.01 0.10 0.00 0.28 0.26 0.05 0.10 -0.52 16 8 -0.09 -0.06 0.20 -0.05 0.01 -0.02 0.01 0.00 -0.01 17 8 0.03 0.00 -0.19 0.03 0.17 0.12 0.00 -0.01 0.00 18 1 -0.08 0.31 -0.17 0.06 0.20 0.15 0.00 -0.03 -0.01 19 8 0.03 0.02 0.01 -0.15 -0.02 0.00 -0.01 0.01 0.00 20 8 0.04 0.03 -0.01 -0.11 -0.03 0.07 -0.02 -0.01 0.04 7 8 9 A A A Frequencies -- 221.6229 266.9019 277.7878 Red. masses -- 1.1087 1.6544 2.0179 Frc consts -- 0.0321 0.0694 0.0917 IR Inten -- 48.9635 60.8599 14.0952 Atom AN X Y Z X Y Z X Y Z 1 1 -0.21 0.34 -0.17 0.09 -0.20 0.08 0.32 -0.26 0.17 2 6 0.00 0.02 0.01 -0.05 0.01 -0.03 0.11 0.03 0.05 3 1 0.41 0.07 0.09 -0.37 0.02 -0.05 -0.21 -0.02 -0.04 4 1 -0.21 -0.34 0.08 0.08 0.24 -0.18 0.29 0.33 0.03 5 6 0.01 0.01 0.01 -0.03 -0.06 0.00 0.04 0.08 0.02 6 1 0.02 0.01 0.01 -0.06 -0.09 -0.04 0.03 0.09 0.04 7 6 0.00 0.00 0.03 0.01 -0.02 -0.03 -0.01 0.04 -0.06 8 1 0.00 -0.03 0.04 0.01 0.01 -0.05 -0.03 0.13 -0.09 9 1 -0.02 0.02 0.05 0.06 -0.05 -0.06 -0.06 -0.01 -0.13 10 6 0.00 -0.01 0.01 0.01 0.00 -0.02 -0.03 0.00 -0.03 11 1 0.01 0.00 0.01 -0.01 -0.03 0.00 -0.05 0.02 -0.04 12 6 -0.01 -0.01 -0.02 0.05 0.03 -0.01 -0.06 -0.04 0.06 13 1 -0.01 0.04 -0.04 0.03 -0.01 0.00 0.04 -0.03 0.06 14 1 -0.03 -0.04 -0.06 0.12 0.05 0.03 -0.21 -0.04 0.03 15 1 -0.01 -0.03 0.01 0.03 0.09 -0.07 -0.06 -0.11 0.20 16 8 0.03 0.01 -0.03 -0.08 -0.05 0.08 0.10 0.03 0.01 17 8 0.02 0.03 0.03 0.01 0.09 0.03 0.03 -0.07 -0.03 18 1 -0.22 -0.50 -0.37 -0.36 -0.48 -0.49 -0.14 -0.45 -0.30 19 8 -0.03 -0.01 0.00 0.09 0.02 0.03 -0.12 -0.01 -0.06 20 8 0.00 -0.01 0.00 0.02 0.01 -0.01 -0.04 -0.01 0.04 10 11 12 A A A Frequencies -- 311.8553 341.5207 380.9133 Red. masses -- 3.5283 2.9440 2.8058 Frc consts -- 0.2022 0.2023 0.2399 IR Inten -- 1.5880 1.3412 1.9875 Atom AN X Y Z X Y Z X Y Z 1 1 -0.13 0.14 0.10 0.40 -0.21 -0.07 0.06 -0.04 -0.04 2 6 -0.07 0.07 0.08 0.22 -0.04 0.03 0.04 -0.04 0.00 3 1 -0.02 0.06 0.07 0.21 -0.08 -0.02 0.12 -0.07 -0.03 4 1 -0.13 -0.01 0.06 0.34 0.14 0.25 0.03 -0.06 0.11 5 6 -0.03 0.12 0.06 -0.03 0.01 -0.03 -0.03 0.00 -0.02 6 1 -0.03 0.15 0.09 0.04 0.01 -0.01 -0.02 -0.01 -0.03 7 6 -0.03 0.04 -0.07 -0.04 -0.05 0.10 0.03 0.00 0.09 8 1 -0.11 0.18 -0.13 0.01 -0.20 0.16 -0.09 -0.36 0.23 9 1 -0.10 -0.04 -0.19 -0.08 0.06 0.23 0.13 0.23 0.41 10 6 0.04 -0.10 -0.04 -0.04 0.00 0.10 0.12 0.05 -0.16 11 1 0.01 -0.09 -0.05 -0.01 -0.05 0.12 0.16 0.11 -0.19 12 6 0.24 0.10 0.01 0.01 0.07 -0.06 0.04 -0.08 0.08 13 1 0.40 0.10 0.01 -0.12 0.12 -0.08 0.21 -0.20 0.13 14 1 0.46 0.08 0.03 0.21 0.03 -0.06 -0.24 0.01 0.12 15 1 0.10 0.39 0.02 0.00 0.16 -0.21 0.06 -0.21 0.27 16 8 -0.01 0.10 0.01 -0.06 0.05 -0.08 -0.08 0.02 -0.01 17 8 -0.13 -0.07 -0.06 -0.15 -0.04 -0.07 -0.11 0.01 -0.03 18 1 -0.07 -0.05 -0.01 -0.15 -0.20 -0.13 -0.13 -0.04 -0.06 19 8 0.01 -0.11 -0.03 0.04 -0.02 0.11 0.08 0.09 -0.13 20 8 0.00 -0.15 0.06 0.03 0.04 -0.08 -0.06 -0.03 0.12 13 14 15 A A A Frequencies -- 462.6154 482.6268 517.2395 Red. masses -- 3.2549 2.6860 4.0535 Frc consts -- 0.4104 0.3686 0.6389 IR Inten -- 3.1349 11.6930 5.0681 Atom AN X Y Z X Y Z X Y Z 1 1 0.06 0.18 -0.14 0.06 0.09 -0.14 0.27 -0.08 -0.28 2 6 0.01 0.13 0.13 0.00 0.07 0.05 0.05 0.04 0.03 3 1 -0.02 0.38 0.41 -0.02 0.24 0.24 0.13 0.15 0.16 4 1 0.06 0.24 -0.01 0.05 0.15 -0.05 0.19 0.24 0.24 5 6 -0.02 -0.12 0.16 -0.02 -0.10 0.09 -0.16 -0.06 0.02 6 1 0.11 -0.07 0.23 0.02 -0.07 0.12 -0.31 -0.03 0.03 7 6 -0.09 -0.15 -0.04 0.12 0.00 -0.02 0.01 0.19 0.04 8 1 -0.29 -0.14 -0.05 0.25 0.38 -0.16 0.10 0.29 0.01 9 1 0.10 -0.16 0.00 0.16 -0.26 -0.36 0.07 0.10 -0.07 10 6 -0.10 -0.05 -0.15 0.14 0.00 0.10 0.02 0.13 0.04 11 1 -0.21 -0.10 -0.13 0.21 0.01 0.10 0.12 0.25 -0.02 12 6 -0.04 0.03 0.01 0.08 -0.12 0.02 -0.07 0.11 -0.02 13 1 0.12 -0.06 0.06 -0.01 -0.10 0.01 -0.15 0.21 -0.06 14 1 -0.05 0.09 0.07 -0.04 -0.13 -0.01 -0.03 0.05 -0.08 15 1 -0.11 0.14 0.09 0.17 -0.30 0.02 -0.05 0.09 -0.06 16 8 0.04 -0.01 -0.14 -0.08 -0.01 -0.09 -0.04 -0.16 -0.14 17 8 0.03 -0.02 0.00 -0.10 0.02 -0.02 0.09 0.05 0.04 18 1 0.12 0.00 0.08 -0.06 0.01 0.01 0.07 0.06 0.02 19 8 0.12 0.07 0.01 -0.11 0.02 -0.01 0.04 -0.10 -0.07 20 8 -0.01 0.04 0.00 0.00 0.08 -0.04 -0.01 -0.20 0.10 16 17 18 A A A Frequencies -- 586.3399 820.0814 860.0053 Red. masses -- 3.1928 2.6573 2.1950 Frc consts -- 0.6467 1.0529 0.9565 IR Inten -- 3.6574 4.1901 1.4425 Atom AN X Y Z X Y Z X Y Z 1 1 -0.15 0.12 0.12 0.07 -0.09 -0.16 -0.07 0.06 0.43 2 6 0.01 -0.01 -0.01 0.00 -0.03 -0.09 -0.02 0.11 0.16 3 1 -0.13 0.06 0.06 0.08 -0.07 -0.12 -0.03 -0.07 -0.04 4 1 -0.07 -0.10 -0.33 0.03 -0.01 0.04 -0.07 0.01 0.29 5 6 0.16 -0.08 0.05 -0.04 -0.01 0.02 0.00 0.06 -0.11 6 1 0.32 -0.08 0.07 0.16 -0.06 -0.02 -0.12 0.01 -0.18 7 6 0.13 -0.10 -0.02 -0.13 -0.06 0.12 0.05 -0.10 -0.10 8 1 0.23 0.04 -0.07 -0.01 0.43 -0.07 0.16 -0.35 0.00 9 1 0.28 -0.20 -0.11 -0.27 -0.39 -0.33 -0.09 0.07 0.10 10 6 -0.01 0.13 0.02 -0.03 -0.07 0.12 0.00 -0.02 0.09 11 1 -0.09 0.24 -0.04 0.09 0.22 -0.02 -0.23 0.16 0.00 12 6 -0.16 0.13 -0.02 0.01 -0.03 0.04 0.02 -0.01 0.05 13 1 -0.35 0.22 -0.06 -0.11 0.18 -0.05 -0.31 0.23 -0.07 14 1 -0.20 0.08 -0.09 0.28 -0.21 -0.10 0.16 -0.21 -0.14 15 1 -0.07 -0.02 -0.11 -0.01 0.07 -0.10 0.12 -0.12 -0.19 16 8 0.00 0.11 0.05 0.02 0.05 0.02 -0.03 -0.07 -0.03 17 8 -0.12 -0.02 -0.04 0.02 -0.02 0.00 0.01 0.01 0.01 18 1 -0.07 -0.03 0.00 0.02 -0.02 0.00 -0.01 0.02 -0.01 19 8 0.06 -0.04 -0.05 0.10 0.11 -0.17 0.02 0.04 -0.07 20 8 -0.01 -0.12 0.05 -0.02 0.01 0.04 -0.01 0.00 0.02 19 20 21 A A A Frequencies -- 905.2990 914.6947 967.9856 Red. masses -- 1.6756 2.0028 1.8693 Frc consts -- 0.8091 0.9873 1.0319 IR Inten -- 2.3372 9.6214 5.8798 Atom AN X Y Z X Y Z X Y Z 1 1 0.09 -0.13 0.04 0.09 -0.06 -0.43 0.14 -0.14 -0.29 2 6 -0.06 0.06 0.01 -0.04 -0.07 -0.04 -0.09 0.00 0.00 3 1 0.16 -0.17 -0.24 0.02 0.17 0.23 0.14 0.02 0.04 4 1 -0.04 0.06 0.50 0.08 0.14 -0.05 0.03 0.17 0.39 5 6 -0.07 0.03 -0.05 -0.12 -0.03 0.01 -0.09 -0.02 -0.04 6 1 0.11 -0.11 -0.19 -0.13 0.13 0.19 -0.03 0.00 -0.02 7 6 -0.02 -0.13 0.04 -0.03 -0.04 -0.10 0.17 0.00 -0.01 8 1 0.02 0.17 -0.07 -0.09 -0.31 0.00 0.32 -0.12 0.04 9 1 0.01 -0.32 -0.21 0.01 0.14 0.15 0.34 0.02 0.06 10 6 0.06 0.06 -0.05 0.03 0.09 0.03 -0.03 -0.09 0.01 11 1 0.14 0.00 -0.01 -0.21 0.16 -0.01 0.05 -0.16 0.04 12 6 0.01 0.07 -0.04 0.08 -0.01 0.04 -0.10 -0.03 0.00 13 1 0.00 -0.15 0.05 -0.28 0.11 -0.03 0.18 0.04 -0.02 14 1 -0.37 0.23 0.07 -0.01 -0.12 -0.11 0.22 -0.05 0.04 15 1 0.12 -0.21 0.09 0.28 -0.32 -0.16 -0.31 0.38 0.06 16 8 0.01 0.03 0.01 0.03 0.13 0.04 0.04 0.07 0.04 17 8 0.03 -0.02 0.01 0.06 -0.05 0.01 0.00 -0.01 0.00 18 1 0.02 -0.02 -0.01 0.04 -0.04 0.00 0.02 -0.04 0.01 19 8 0.00 -0.03 0.05 -0.01 -0.02 0.01 0.00 0.02 -0.03 20 8 0.01 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.01 0.00 22 23 24 A A A Frequencies -- 1016.0041 1028.1614 1080.6318 Red. masses -- 2.4339 2.4390 2.6234 Frc consts -- 1.4803 1.5191 1.8049 IR Inten -- 4.8838 4.5735 8.6265 Atom AN X Y Z X Y Z X Y Z 1 1 0.11 -0.15 -0.10 0.04 -0.01 -0.30 -0.12 0.14 0.21 2 6 -0.05 0.02 -0.07 -0.03 -0.06 0.01 0.05 0.00 0.09 3 1 0.17 -0.14 -0.24 -0.01 0.17 0.27 -0.17 0.11 0.21 4 1 0.00 0.05 0.31 0.06 0.11 -0.09 -0.02 -0.07 -0.19 5 6 0.02 0.00 0.07 -0.01 0.06 -0.02 -0.10 -0.11 -0.14 6 1 0.15 -0.13 -0.06 -0.22 0.20 0.12 -0.05 -0.12 -0.16 7 6 0.01 0.02 0.01 -0.01 -0.06 -0.03 -0.09 -0.01 0.01 8 1 -0.32 0.11 -0.03 0.08 -0.14 0.01 0.41 0.00 0.02 9 1 0.31 -0.02 0.02 -0.46 0.04 -0.01 -0.10 -0.06 -0.06 10 6 -0.06 0.06 -0.07 0.08 -0.10 0.07 -0.08 0.17 0.02 11 1 -0.36 0.13 -0.11 0.19 -0.16 0.10 0.21 0.27 -0.03 12 6 0.05 -0.06 0.06 -0.03 0.11 -0.03 0.04 -0.11 -0.06 13 1 -0.16 0.16 -0.05 -0.09 -0.09 0.05 0.42 -0.21 0.00 14 1 0.21 -0.24 -0.13 -0.37 0.26 0.07 0.19 -0.02 0.08 15 1 0.13 -0.10 -0.17 0.04 -0.11 0.10 -0.10 0.12 0.09 16 8 0.16 -0.10 0.03 0.15 -0.10 0.04 0.14 0.03 0.04 17 8 -0.14 0.11 -0.03 -0.11 0.10 -0.03 -0.05 0.04 -0.02 18 1 0.02 0.00 0.07 0.01 0.01 0.05 0.09 -0.07 0.06 19 8 -0.01 -0.02 0.04 0.02 0.03 -0.04 0.01 -0.02 0.01 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 25 26 27 A A A Frequencies -- 1142.9339 1163.0972 1167.9444 Red. masses -- 2.1522 2.0796 2.0509 Frc consts -- 1.6564 1.6576 1.6483 IR Inten -- 23.0567 18.0578 11.3101 Atom AN X Y Z X Y Z X Y Z 1 1 0.09 -0.08 -0.42 0.01 -0.01 0.01 -0.07 0.11 0.04 2 6 -0.10 -0.08 0.06 0.00 0.01 0.00 0.07 -0.02 -0.04 3 1 0.13 0.24 0.42 0.01 -0.01 -0.02 -0.11 -0.03 -0.07 4 1 0.13 0.29 0.16 -0.02 -0.02 0.00 0.01 -0.10 -0.32 5 6 0.18 0.11 -0.09 0.00 0.00 0.01 -0.11 0.16 0.05 6 1 0.27 0.18 0.01 0.00 -0.01 0.00 -0.53 0.36 0.22 7 6 0.00 -0.03 0.05 -0.08 -0.06 -0.06 0.09 -0.12 0.08 8 1 0.13 0.12 -0.01 -0.30 -0.10 -0.06 0.33 0.08 0.01 9 1 -0.25 -0.07 -0.08 -0.16 -0.01 -0.02 0.08 -0.27 -0.11 10 6 -0.05 0.08 -0.06 0.22 0.06 -0.05 -0.03 0.02 -0.10 11 1 -0.05 0.23 -0.13 0.53 0.05 -0.05 -0.07 0.16 -0.17 12 6 0.02 -0.05 0.00 -0.12 -0.03 0.08 -0.01 -0.02 0.02 13 1 0.10 -0.01 -0.02 -0.04 0.35 -0.07 -0.02 0.07 -0.02 14 1 0.13 -0.08 -0.02 0.32 -0.17 -0.01 0.09 -0.10 -0.05 15 1 -0.02 0.04 -0.03 -0.27 0.38 -0.12 -0.02 0.04 -0.08 16 8 -0.08 -0.05 0.01 0.01 -0.01 0.00 0.00 -0.04 -0.02 17 8 0.01 -0.01 0.01 0.00 0.00 0.00 0.01 0.01 0.01 18 1 -0.10 0.06 -0.06 0.00 0.00 0.00 -0.04 0.06 -0.02 19 8 0.00 -0.02 0.03 -0.02 -0.05 0.04 0.00 -0.02 0.04 20 8 0.00 0.01 0.00 -0.01 0.04 0.00 0.00 0.02 0.00 28 29 30 A A A Frequencies -- 1186.3348 1270.8627 1286.6191 Red. masses -- 2.5219 1.8973 3.6795 Frc consts -- 2.0912 1.8055 3.5887 IR Inten -- 13.3120 1.8191 10.0773 Atom AN X Y Z X Y Z X Y Z 1 1 0.09 -0.12 -0.06 0.08 -0.12 0.06 -0.06 0.10 -0.06 2 6 -0.03 0.04 -0.09 -0.03 0.06 -0.04 0.02 -0.04 0.02 3 1 0.14 -0.17 -0.32 0.10 -0.09 -0.19 -0.07 0.05 0.11 4 1 -0.03 0.01 0.14 -0.07 -0.04 0.16 0.05 0.02 -0.13 5 6 0.05 0.07 0.17 0.04 -0.10 0.07 -0.04 0.09 -0.04 6 1 -0.04 0.18 0.29 -0.13 -0.02 0.15 0.22 0.03 -0.09 7 6 -0.02 -0.09 -0.12 0.02 0.04 -0.01 -0.03 -0.02 -0.02 8 1 0.02 -0.28 -0.04 0.49 -0.10 0.06 -0.30 0.04 -0.05 9 1 -0.02 0.09 0.12 -0.63 0.17 -0.01 0.67 -0.08 0.07 10 6 -0.03 0.14 0.16 -0.05 -0.03 -0.06 0.00 0.02 0.10 11 1 0.08 0.17 0.15 0.10 0.20 -0.18 -0.07 -0.22 0.22 12 6 0.00 -0.07 -0.10 0.02 0.02 0.01 0.01 0.01 -0.04 13 1 0.44 -0.27 0.01 -0.07 0.01 0.01 0.04 -0.08 0.00 14 1 0.10 0.12 0.15 -0.09 -0.02 -0.05 -0.05 0.11 0.06 15 1 -0.15 0.10 0.19 0.06 -0.02 -0.06 -0.01 -0.03 0.11 16 8 -0.03 -0.05 -0.02 0.00 0.03 0.00 0.00 -0.03 0.00 17 8 0.01 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 18 1 -0.06 0.07 -0.03 0.04 -0.04 0.02 -0.05 0.05 -0.02 19 8 0.01 0.03 -0.03 0.04 -0.12 -0.01 0.09 -0.25 -0.12 20 8 0.01 -0.04 0.00 -0.04 0.12 0.04 -0.09 0.23 0.09 31 32 33 A A A Frequencies -- 1315.0628 1355.8413 1372.3768 Red. masses -- 1.2665 1.2762 1.2000 Frc consts -- 1.2905 1.3823 1.3316 IR Inten -- 0.5123 8.9145 17.1248 Atom AN X Y Z X Y Z X Y Z 1 1 0.04 -0.02 -0.06 -0.03 0.05 -0.02 -0.05 0.05 0.08 2 6 0.00 0.01 0.01 0.01 -0.01 0.00 0.03 0.01 -0.02 3 1 0.01 -0.05 -0.06 -0.04 -0.01 -0.01 -0.10 0.01 -0.03 4 1 -0.03 -0.03 -0.06 0.01 0.00 -0.03 -0.01 -0.05 0.08 5 6 -0.01 0.03 0.02 -0.05 0.02 0.00 -0.07 -0.01 -0.02 6 1 0.37 0.09 0.13 0.34 -0.02 0.01 0.55 0.18 0.31 7 6 -0.09 0.01 -0.04 -0.01 0.03 -0.03 0.00 0.01 0.02 8 1 0.48 -0.11 0.03 -0.01 -0.09 0.01 0.21 0.00 0.03 9 1 0.35 0.01 0.06 0.16 0.01 0.00 -0.24 0.03 -0.02 10 6 -0.06 -0.02 -0.03 0.04 -0.11 0.03 0.08 0.03 -0.02 11 1 0.55 -0.17 0.04 -0.04 0.77 -0.39 -0.49 -0.25 0.11 12 6 0.02 0.03 0.05 0.00 0.00 -0.04 -0.01 -0.02 0.00 13 1 -0.12 0.04 0.03 -0.05 -0.04 -0.02 0.04 0.08 -0.04 14 1 -0.01 -0.10 -0.10 -0.11 0.11 0.05 0.00 0.04 0.06 15 1 0.13 -0.12 -0.09 -0.08 0.09 0.12 -0.06 0.08 -0.03 16 8 0.00 -0.03 0.00 0.00 -0.02 0.00 0.01 -0.03 0.00 17 8 0.00 0.00 0.01 0.00 0.00 0.01 0.00 -0.01 0.01 18 1 -0.08 0.08 -0.03 -0.07 0.06 -0.03 -0.21 0.18 -0.09 19 8 -0.01 0.02 0.01 -0.01 0.00 0.04 0.00 0.00 -0.01 20 8 0.01 -0.02 -0.01 0.00 0.01 -0.01 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1393.5566 1404.6441 1420.5654 Red. masses -- 1.2126 1.1868 1.4605 Frc consts -- 1.3875 1.3796 1.7365 IR Inten -- 4.5802 47.8381 3.2073 Atom AN X Y Z X Y Z X Y Z 1 1 -0.11 -0.01 0.35 0.03 0.02 -0.14 -0.16 0.12 0.12 2 6 0.01 0.02 -0.08 -0.01 0.00 0.03 0.04 -0.04 -0.05 3 1 -0.01 0.19 0.14 0.05 -0.11 -0.10 -0.16 0.14 0.15 4 1 0.01 0.01 0.34 0.01 0.04 -0.15 0.06 0.00 0.15 5 6 0.02 -0.05 -0.08 0.00 0.03 0.02 -0.09 0.06 0.05 6 1 -0.05 0.45 0.51 0.12 -0.03 -0.03 0.42 -0.19 -0.16 7 6 -0.01 0.00 0.02 -0.05 0.00 0.00 0.11 -0.02 -0.02 8 1 -0.17 0.05 -0.01 0.28 -0.03 0.02 -0.18 -0.01 -0.04 9 1 0.18 -0.05 -0.01 0.06 -0.01 0.01 -0.33 0.10 0.02 10 6 -0.01 -0.02 0.01 0.05 0.00 -0.01 -0.05 0.01 -0.01 11 1 0.13 0.07 -0.03 -0.27 -0.04 0.01 0.24 0.00 0.00 12 6 0.00 0.01 0.00 -0.01 -0.01 -0.01 -0.04 0.05 0.01 13 1 -0.03 -0.02 0.01 0.02 0.06 -0.03 0.19 -0.21 0.12 14 1 0.00 -0.01 -0.01 -0.02 0.05 0.05 0.23 -0.17 -0.17 15 1 0.01 -0.02 0.03 -0.03 0.04 0.00 0.11 -0.23 -0.05 16 8 -0.02 -0.01 0.02 -0.05 -0.02 0.02 -0.02 -0.02 0.00 17 8 0.00 0.01 -0.02 0.01 0.03 -0.04 0.01 0.01 -0.01 18 1 0.24 -0.22 0.10 0.63 -0.52 0.26 0.21 -0.18 0.09 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 37 38 39 A A A Frequencies -- 1423.5368 1425.9256 1479.8042 Red. masses -- 1.3959 1.3914 1.0820 Frc consts -- 1.6667 1.6669 1.3959 IR Inten -- 26.2640 15.5147 1.2811 Atom AN X Y Z X Y Z X Y Z 1 1 -0.21 0.01 0.35 0.09 -0.05 -0.10 0.05 0.04 -0.17 2 6 0.00 -0.06 -0.10 -0.02 0.03 0.03 0.02 0.01 0.01 3 1 0.03 0.30 0.32 0.07 -0.11 -0.11 -0.24 -0.03 -0.04 4 1 0.12 0.12 0.33 -0.04 -0.01 -0.11 -0.07 -0.14 0.10 5 6 0.03 0.03 0.07 0.03 -0.04 -0.03 0.01 -0.01 -0.01 6 1 -0.21 -0.25 -0.29 -0.12 0.11 0.11 -0.03 0.02 0.02 7 6 -0.09 0.00 -0.01 -0.05 0.02 0.01 -0.01 -0.07 -0.02 8 1 0.41 0.03 0.00 0.07 0.01 0.02 0.08 0.58 -0.25 9 1 0.17 0.04 0.10 0.11 -0.04 -0.02 0.01 0.35 0.51 10 6 0.06 -0.02 -0.01 0.07 -0.03 0.00 0.01 -0.01 0.00 11 1 -0.21 -0.01 -0.01 -0.22 0.09 -0.06 -0.02 0.04 -0.02 12 6 -0.02 0.01 0.00 -0.11 0.10 -0.01 0.01 0.01 0.00 13 1 0.05 0.01 0.00 0.35 -0.32 0.18 -0.07 -0.14 0.06 14 1 0.03 0.01 0.01 0.48 -0.18 -0.18 -0.06 -0.09 -0.13 15 1 0.00 -0.03 -0.01 0.16 -0.45 0.02 -0.06 0.13 0.02 16 8 0.01 0.01 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.08 0.06 -0.04 -0.08 0.07 -0.03 0.01 -0.01 0.00 19 8 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1493.3487 1496.7250 1506.0662 Red. masses -- 1.0472 1.0666 1.0516 Frc consts -- 1.3759 1.4077 1.4053 IR Inten -- 2.9069 3.7013 6.8137 Atom AN X Y Z X Y Z X Y Z 1 1 0.03 -0.17 0.25 0.14 -0.31 0.30 0.04 -0.06 0.03 2 6 -0.03 0.00 0.00 -0.03 0.01 -0.01 0.00 0.01 0.00 3 1 0.41 0.03 0.06 0.46 0.10 0.13 0.05 0.01 0.02 4 1 0.04 0.12 -0.26 -0.04 0.00 -0.33 -0.02 -0.02 -0.05 5 6 -0.02 0.01 0.00 -0.04 0.01 -0.01 0.00 0.00 -0.01 6 1 0.06 0.01 0.01 0.11 0.00 0.00 0.00 0.02 0.01 7 6 0.00 0.00 0.00 0.02 -0.03 -0.01 0.01 -0.01 0.00 8 1 -0.03 -0.01 0.00 0.00 0.23 -0.10 -0.05 0.10 -0.04 9 1 0.00 -0.01 -0.01 -0.06 0.15 0.20 0.04 0.06 0.09 10 6 0.02 0.01 0.01 -0.01 -0.01 -0.01 -0.01 -0.02 0.02 11 1 -0.07 0.00 0.03 0.05 0.00 -0.02 0.01 0.08 -0.02 12 6 0.02 0.02 0.02 -0.01 -0.01 -0.02 -0.03 -0.02 0.04 13 1 -0.01 -0.38 0.18 -0.10 0.20 -0.10 0.58 0.27 -0.07 14 1 -0.27 -0.28 -0.39 0.24 0.17 0.25 -0.30 0.11 0.10 15 1 -0.10 0.34 -0.17 0.04 -0.21 0.22 0.16 -0.07 -0.62 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 0.01 0.00 0.01 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 43 44 45 A A A Frequencies -- 1516.8765 3052.1186 3053.3940 Red. masses -- 1.0453 1.0407 1.0603 Frc consts -- 1.4171 5.7119 5.8245 IR Inten -- 12.1600 13.0770 7.5099 Atom AN X Y Z X Y Z X Y Z 1 1 -0.38 0.41 0.04 -0.31 -0.26 -0.10 -0.07 -0.06 -0.02 2 6 -0.01 -0.04 0.02 -0.01 -0.01 0.05 0.00 0.00 0.01 3 1 0.22 -0.26 -0.25 0.03 0.57 -0.48 0.01 0.14 -0.12 4 1 0.34 0.56 -0.05 0.38 -0.23 -0.01 0.08 -0.05 0.00 5 6 0.00 -0.03 0.00 0.00 0.00 -0.01 0.00 0.01 -0.01 6 1 -0.01 0.04 0.08 -0.01 -0.06 0.06 -0.02 -0.16 0.13 7 6 0.00 -0.01 0.00 0.00 0.02 0.00 -0.01 -0.06 0.00 8 1 0.00 0.13 -0.05 0.00 -0.05 -0.13 -0.02 0.17 0.48 9 1 -0.03 0.08 0.11 -0.03 -0.15 0.12 0.11 0.60 -0.48 10 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.06 -0.01 0.00 0.00 0.01 0.03 0.00 0.00 -0.01 12 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 13 1 0.00 0.06 -0.02 0.00 0.01 0.02 0.00 -0.04 -0.10 14 1 0.02 0.03 0.05 0.00 0.02 -0.02 -0.02 -0.09 0.08 15 1 0.02 -0.04 0.01 -0.02 -0.01 0.00 0.08 0.04 0.02 16 8 0.01 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 -0.04 0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 3062.1706 3074.0530 3100.5505 Red. masses -- 1.0366 1.0823 1.0943 Frc consts -- 5.7271 6.0260 6.1979 IR Inten -- 14.9678 11.9520 2.0193 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 -0.10 -0.08 -0.03 -0.05 -0.04 -0.02 2 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 3 1 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 -0.05 0.04 4 1 0.00 0.00 0.00 0.13 -0.07 0.00 0.03 -0.01 0.00 5 6 0.00 0.00 0.00 -0.01 -0.06 0.05 0.00 -0.01 0.01 6 1 0.00 -0.04 0.03 0.09 0.71 -0.59 0.02 0.14 -0.12 7 6 0.00 -0.01 0.00 0.00 -0.01 -0.02 -0.01 -0.01 0.07 8 1 0.00 0.03 0.10 -0.01 0.10 0.28 0.02 -0.20 -0.53 9 1 0.02 0.11 -0.09 0.00 0.02 -0.02 0.06 0.34 -0.26 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.05 11 1 0.00 -0.01 -0.01 0.00 -0.02 -0.04 -0.01 0.29 0.59 12 6 0.03 -0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 13 1 -0.02 0.24 0.58 0.00 0.00 0.01 0.00 -0.03 -0.07 14 1 0.09 0.40 -0.35 0.00 0.01 0.00 0.01 0.03 -0.02 15 1 -0.46 -0.23 -0.11 -0.01 0.00 0.00 -0.07 -0.04 -0.02 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 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 -- 3114.0305 3133.5142 3142.6238 Red. masses -- 1.0947 1.0997 1.1013 Frc consts -- 6.2547 6.3616 6.4084 IR Inten -- 12.6078 17.9077 19.5961 Atom AN X Y Z X Y Z X Y Z 1 1 -0.01 -0.01 0.00 -0.27 -0.21 -0.10 -0.10 -0.08 -0.04 2 6 0.00 0.00 0.00 -0.02 0.08 -0.02 0.01 0.00 0.00 3 1 0.00 0.00 0.00 -0.03 -0.46 0.40 0.00 -0.02 0.02 4 1 -0.05 0.03 0.00 0.59 -0.34 -0.03 -0.08 0.05 0.00 5 6 0.00 0.01 -0.01 0.00 0.01 -0.01 0.00 0.00 0.00 6 1 -0.01 -0.09 0.08 -0.01 -0.12 0.10 0.00 -0.02 0.01 7 6 0.01 0.01 -0.06 0.00 0.00 0.00 0.00 0.00 -0.01 8 1 -0.01 0.19 0.50 0.00 0.01 0.03 0.00 0.03 0.09 9 1 -0.05 -0.28 0.21 0.00 -0.04 0.02 -0.01 -0.06 0.05 10 6 0.00 -0.03 -0.05 0.00 0.00 0.00 0.00 -0.01 -0.02 11 1 0.00 0.30 0.62 0.00 -0.01 -0.02 0.00 0.11 0.23 12 6 0.00 0.00 0.03 0.00 0.00 0.00 0.00 0.01 -0.09 13 1 0.00 -0.08 -0.20 0.00 0.00 0.00 -0.02 0.27 0.62 14 1 0.03 0.12 -0.10 0.00 0.01 -0.01 -0.10 -0.48 0.40 15 1 -0.09 -0.05 -0.02 0.02 0.01 0.00 0.15 0.07 0.02 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 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 -- 3146.8524 3148.6731 3834.6750 Red. masses -- 1.1003 1.1031 1.0685 Frc consts -- 6.4197 6.4432 9.2568 IR Inten -- 10.3467 19.5306 38.7431 Atom AN X Y Z X Y Z X Y Z 1 1 0.58 0.50 0.21 0.12 0.10 0.04 0.00 0.00 0.00 2 6 -0.08 -0.02 -0.01 -0.02 -0.01 0.00 0.00 0.00 0.00 3 1 -0.01 0.09 -0.08 0.00 0.02 -0.02 0.00 0.00 0.00 4 1 0.45 -0.29 -0.02 0.07 -0.05 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.02 -0.02 0.00 0.01 -0.01 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.01 0.02 0.00 0.00 0.01 0.00 0.00 0.00 9 1 0.00 -0.01 0.01 0.00 0.01 -0.01 0.00 0.00 0.00 10 6 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 11 1 0.00 0.04 0.08 0.00 0.05 0.10 0.00 0.00 0.00 12 6 0.01 0.01 -0.01 -0.06 -0.07 -0.01 0.00 0.00 0.00 13 1 0.00 0.03 0.05 -0.02 0.09 0.24 0.00 0.00 0.00 14 1 -0.03 -0.14 0.12 0.06 0.36 -0.32 0.00 0.00 0.00 15 1 -0.12 -0.06 -0.03 0.71 0.35 0.17 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 -0.04 -0.02 0.05 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.61 0.27 -0.74 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 1 and mass 1.00783 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 Molecular mass: 135.06573 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 675.200162068.670192320.46163 X 0.99916 -0.04011 -0.00877 Y 0.04041 0.99850 0.03698 Z 0.00727 -0.03730 0.99928 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.12828 0.04187 0.03733 Rotational constants (GHZ): 2.67290 0.87242 0.77775 Zero-point vibrational energy 435867.0 (Joules/Mol) 104.17472 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 91.33 110.48 142.73 202.67 216.15 (Kelvin) 307.40 318.87 384.01 399.67 448.69 491.37 548.05 665.60 694.39 744.19 843.61 1179.91 1237.35 1302.52 1316.04 1392.71 1461.80 1479.29 1554.79 1644.42 1673.44 1680.41 1706.87 1828.49 1851.16 1892.08 1950.75 1974.54 2005.01 2020.97 2043.87 2048.15 2051.59 2129.11 2148.59 2153.45 2166.89 2182.44 4391.31 4393.15 4405.77 4422.87 4460.99 4480.39 4508.42 4521.53 4527.61 4530.23 5517.24 Zero-point correction= 0.166013 (Hartree/Particle) Thermal correction to Energy= 0.176990 Thermal correction to Enthalpy= 0.177934 Thermal correction to Gibbs Free Energy= 0.128758 Sum of electronic and zero-point Energies= -497.698797 Sum of electronic and thermal Energies= -497.687820 Sum of electronic and thermal Enthalpies= -497.686876 Sum of electronic and thermal Free Energies= -497.736052 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 111.063 38.452 103.500 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.614 Rotational 0.889 2.981 29.562 Vibrational 109.285 32.490 31.947 Vibration 1 0.597 1.972 4.346 Vibration 2 0.599 1.965 3.971 Vibration 3 0.604 1.950 3.470 Vibration 4 0.615 1.912 2.792 Vibration 5 0.618 1.902 2.669 Vibration 6 0.644 1.820 2.012 Vibration 7 0.648 1.808 1.946 Vibration 8 0.672 1.734 1.616 Vibration 9 0.679 1.715 1.547 Vibration 10 0.700 1.651 1.352 Vibration 11 0.721 1.592 1.205 Vibration 12 0.751 1.511 1.036 Vibration 13 0.820 1.333 0.759 Vibration 14 0.839 1.289 0.703 Vibration 15 0.872 1.212 0.616 Vibration 16 0.943 1.061 0.474 Q Log10(Q) Ln(Q) Total Bot 0.596582D-59 -59.224330 -136.369059 Total V=0 0.136829D+18 17.136179 39.457511 Vib (Bot) 0.750191D-73 -73.124828 -168.376139 Vib (Bot) 1 0.325199D+01 0.512149 1.179266 Vib (Bot) 2 0.268321D+01 0.428655 0.987014 Vib (Bot) 3 0.206904D+01 0.315768 0.727083 Vib (Bot) 4 0.144320D+01 0.159326 0.366863 Vib (Bot) 5 0.134961D+01 0.130207 0.299813 Vib (Bot) 6 0.928260D+00 -0.032331 -0.074444 Vib (Bot) 7 0.891915D+00 -0.049676 -0.114384 Vib (Bot) 8 0.725230D+00 -0.139524 -0.321266 Vib (Bot) 9 0.692923D+00 -0.159315 -0.366837 Vib (Bot) 10 0.605694D+00 -0.217747 -0.501380 Vib (Bot) 11 0.543177D+00 -0.265058 -0.610319 Vib (Bot) 12 0.474360D+00 -0.323892 -0.745788 Vib (Bot) 13 0.366870D+00 -0.435488 -1.002748 Vib (Bot) 14 0.345753D+00 -0.461235 -1.062032 Vib (Bot) 15 0.312857D+00 -0.504654 -1.162009 Vib (Bot) 16 0.258235D+00 -0.587985 -1.353885 Vib (V=0) 0.172060D+04 3.235681 7.450431 Vib (V=0) 1 0.379020D+01 0.578662 1.332419 Vib (V=0) 2 0.322940D+01 0.509122 1.172296 Vib (V=0) 3 0.262859D+01 0.419724 0.966449 Vib (V=0) 4 0.202736D+01 0.306931 0.706734 Vib (V=0) 5 0.193925D+01 0.287633 0.662301 Vib (V=0) 6 0.155436D+01 0.191550 0.441061 Vib (V=0) 7 0.152250D+01 0.182558 0.420356 Vib (V=0) 8 0.138089D+01 0.140158 0.322725 Vib (V=0) 9 0.135448D+01 0.131774 0.303420 Vib (V=0) 10 0.128541D+01 0.109041 0.251076 Vib (V=0) 11 0.123827D+01 0.092815 0.213715 Vib (V=0) 12 0.118922D+01 0.075260 0.173294 Vib (V=0) 13 0.112016D+01 0.049279 0.113468 Vib (V=0) 14 0.110790D+01 0.044501 0.102468 Vib (V=0) 15 0.108981D+01 0.037352 0.086006 Vib (V=0) 16 0.106275D+01 0.026430 0.060858 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.616983D+08 7.790273 17.937766 Rotational 0.644459D+06 5.809196 13.376167 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000007207 -0.000007045 -0.000001262 2 6 -0.000018553 0.000024330 -0.000004855 3 1 0.000003298 -0.000007004 0.000000065 4 1 -0.000002747 -0.000006620 -0.000002272 5 6 -0.000008867 -0.000011024 -0.000003185 6 1 0.000004157 0.000001183 -0.000008983 7 6 0.000008033 0.000016287 -0.000003133 8 1 0.000006867 -0.000002253 -0.000002496 9 1 0.000002354 -0.000006816 -0.000003709 10 6 0.000013213 -0.000015306 -0.000011752 11 1 0.000000944 -0.000002745 0.000005681 12 6 -0.000004339 -0.000007603 0.000004548 13 1 0.000000887 -0.000005868 0.000000863 14 1 0.000002254 -0.000002074 0.000002084 15 1 -0.000001889 -0.000000404 -0.000001120 16 8 0.000039690 -0.000009543 0.000026532 17 8 -0.000031783 0.000026634 -0.000000189 18 1 0.000005987 0.000002170 -0.000007925 19 8 -0.000055093 0.000096304 0.000052563 20 8 0.000028378 -0.000082601 -0.000041454 ------------------------------------------------------------------- Cartesian Forces: Max 0.000096304 RMS 0.000022842 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000096102 RMS 0.000013256 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 --- 0.00176 0.00221 0.00286 0.00405 0.00589 Eigenvalues --- 0.00710 0.00978 0.03400 0.03693 0.03808 Eigenvalues --- 0.04183 0.04394 0.04466 0.04521 0.04631 Eigenvalues --- 0.05528 0.05756 0.06860 0.07024 0.07488 Eigenvalues --- 0.11111 0.12291 0.12543 0.13143 0.13482 Eigenvalues --- 0.14131 0.14568 0.17698 0.18527 0.18767 Eigenvalues --- 0.19176 0.20022 0.23540 0.24738 0.27156 Eigenvalues --- 0.28729 0.29957 0.31014 0.31898 0.33095 Eigenvalues --- 0.33441 0.33846 0.34044 0.34248 0.34407 Eigenvalues --- 0.34501 0.34662 0.34848 0.34984 0.35073 Eigenvalues --- 0.38230 0.43804 0.52721 0.54028 Angle between quadratic step and forces= 77.95 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00042394 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05773 0.00000 0.00000 -0.00002 -0.00002 2.05771 R2 2.06285 0.00001 0.00000 0.00002 0.00002 2.06287 R3 2.05751 0.00000 0.00000 -0.00001 -0.00001 2.05750 R4 2.86679 0.00000 0.00000 0.00000 0.00000 2.86679 R5 2.06351 0.00001 0.00000 0.00001 0.00001 2.06353 R6 2.88026 0.00001 0.00000 0.00003 0.00003 2.88029 R7 2.69932 -0.00003 0.00000 -0.00007 -0.00007 2.69924 R8 2.06240 0.00000 0.00000 0.00001 0.00001 2.06241 R9 2.06562 0.00000 0.00000 0.00002 0.00002 2.06564 R10 2.87148 -0.00002 0.00000 -0.00004 -0.00004 2.87144 R11 2.05766 0.00000 0.00000 0.00002 0.00002 2.05768 R12 2.86011 0.00001 0.00000 0.00000 0.00000 2.86011 R13 2.75894 0.00000 0.00000 0.00003 0.00003 2.75898 R14 2.05961 0.00000 0.00000 0.00000 0.00000 2.05962 R15 2.05816 0.00000 0.00000 0.00001 0.00001 2.05816 R16 2.05672 0.00000 0.00000 0.00000 0.00000 2.05672 R17 2.68892 0.00004 0.00000 0.00015 0.00015 2.68907 R18 1.81806 -0.00001 0.00000 -0.00002 -0.00002 1.81804 R19 2.45810 -0.00010 0.00000 -0.00022 -0.00022 2.45789 A1 1.90412 0.00000 0.00000 -0.00004 -0.00004 1.90409 A2 1.87250 0.00001 0.00000 0.00015 0.00015 1.87265 A3 1.92797 -0.00001 0.00000 0.00003 0.00003 1.92800 A4 1.90195 0.00000 0.00000 0.00000 0.00000 1.90195 A5 1.93335 -0.00001 0.00000 -0.00010 -0.00010 1.93325 A6 1.92270 0.00000 0.00000 -0.00003 -0.00003 1.92267 A7 1.91925 0.00000 0.00000 0.00007 0.00007 1.91931 A8 1.99084 0.00001 0.00000 0.00009 0.00009 1.99093 A9 1.95017 -0.00002 0.00000 -0.00012 -0.00012 1.95006 A10 1.92037 -0.00001 0.00000 -0.00008 -0.00008 1.92029 A11 1.88282 0.00000 0.00000 0.00000 0.00000 1.88282 A12 1.79459 0.00001 0.00000 0.00003 0.00003 1.79462 A13 1.89799 0.00001 0.00000 0.00002 0.00002 1.89801 A14 1.89621 0.00001 0.00000 0.00004 0.00004 1.89625 A15 2.01996 -0.00002 0.00000 0.00004 0.00004 2.02000 A16 1.86878 0.00000 0.00000 -0.00006 -0.00006 1.86872 A17 1.89945 0.00000 0.00000 -0.00006 -0.00006 1.89939 A18 1.87588 0.00000 0.00000 0.00001 0.00001 1.87589 A19 1.94876 0.00000 0.00000 0.00002 0.00002 1.94878 A20 1.96396 0.00000 0.00000 0.00000 0.00000 1.96395 A21 1.91152 -0.00003 0.00000 -0.00009 -0.00009 1.91143 A22 1.93928 -0.00001 0.00000 -0.00005 -0.00005 1.93923 A23 1.84388 0.00000 0.00000 0.00001 0.00001 1.84389 A24 1.84962 0.00003 0.00000 0.00012 0.00012 1.84974 A25 1.93243 0.00001 0.00000 0.00009 0.00009 1.93253 A26 1.91321 0.00000 0.00000 -0.00003 -0.00003 1.91317 A27 1.93372 0.00000 0.00000 -0.00003 -0.00003 1.93370 A28 1.89024 0.00000 0.00000 -0.00001 -0.00001 1.89023 A29 1.89811 0.00000 0.00000 0.00000 0.00000 1.89812 A30 1.89519 0.00000 0.00000 -0.00003 -0.00003 1.89516 A31 1.89059 -0.00001 0.00000 -0.00008 -0.00008 1.89051 A32 1.77460 0.00000 0.00000 -0.00007 -0.00007 1.77453 A33 1.96512 0.00002 0.00000 0.00011 0.00011 1.96523 D1 -0.97066 0.00000 0.00000 0.00014 0.00014 -0.97051 D2 1.19614 -0.00001 0.00000 0.00015 0.00015 1.19630 D3 -3.06096 0.00000 0.00000 0.00018 0.00018 -3.06078 D4 -3.08254 0.00000 0.00000 0.00024 0.00024 -3.08230 D5 -0.91574 0.00000 0.00000 0.00025 0.00025 -0.91549 D6 1.11035 0.00001 0.00000 0.00027 0.00027 1.11062 D7 1.09499 0.00000 0.00000 0.00033 0.00033 1.09532 D8 -3.02140 0.00000 0.00000 0.00034 0.00034 -3.02106 D9 -0.99531 0.00001 0.00000 0.00036 0.00036 -0.99495 D10 3.05808 0.00000 0.00000 0.00062 0.00062 3.05870 D11 1.02977 0.00000 0.00000 0.00065 0.00065 1.03042 D12 -1.08152 0.00000 0.00000 0.00058 0.00058 -1.08093 D13 -1.05891 0.00001 0.00000 0.00071 0.00071 -1.05820 D14 -3.08722 0.00000 0.00000 0.00075 0.00075 -3.08648 D15 1.08468 0.00000 0.00000 0.00067 0.00067 1.08535 D16 0.94321 0.00001 0.00000 0.00069 0.00069 0.94391 D17 -1.08510 0.00001 0.00000 0.00073 0.00073 -1.08438 D18 3.08680 0.00001 0.00000 0.00065 0.00065 3.08746 D19 1.23970 0.00000 0.00000 0.00027 0.00027 1.23997 D20 -0.87191 0.00000 0.00000 0.00026 0.00026 -0.87164 D21 -2.90108 0.00001 0.00000 0.00035 0.00035 -2.90074 D22 0.92246 0.00000 0.00000 0.00015 0.00015 0.92262 D23 3.11722 0.00000 0.00000 0.00010 0.00010 3.11731 D24 -1.11359 0.00002 0.00000 0.00018 0.00018 -1.11341 D25 3.06528 0.00000 0.00000 0.00016 0.00016 3.06544 D26 -1.02315 0.00000 0.00000 0.00010 0.00010 -1.02305 D27 1.02923 0.00001 0.00000 0.00018 0.00018 1.02941 D28 -1.19973 0.00000 0.00000 0.00006 0.00006 -1.19967 D29 0.99502 -0.00001 0.00000 0.00001 0.00001 0.99503 D30 3.04740 0.00001 0.00000 0.00009 0.00009 3.04749 D31 1.00636 -0.00001 0.00000 -0.00085 -0.00085 1.00551 D32 -1.07799 -0.00001 0.00000 -0.00088 -0.00088 -1.07887 D33 3.11390 -0.00001 0.00000 -0.00080 -0.00080 3.11310 D34 -3.07694 0.00000 0.00000 -0.00087 -0.00087 -3.07781 D35 1.12189 0.00000 0.00000 -0.00089 -0.00089 1.12100 D36 -0.96940 0.00000 0.00000 -0.00082 -0.00082 -0.97022 D37 -1.08231 0.00001 0.00000 -0.00082 -0.00082 -1.08313 D38 3.11652 0.00001 0.00000 -0.00084 -0.00084 3.11568 D39 1.02523 0.00001 0.00000 -0.00077 -0.00077 1.02446 D40 1.58831 -0.00001 0.00000 -0.00059 -0.00059 1.58772 D41 -0.51292 0.00000 0.00000 -0.00057 -0.00057 -0.51349 D42 -2.57218 -0.00001 0.00000 -0.00057 -0.00057 -2.57275 D43 -1.92321 0.00000 0.00000 -0.00063 -0.00063 -1.92384 Item Value Threshold Converged? Maximum Force 0.000096 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.001240 0.001800 YES RMS Displacement 0.000424 0.001200 YES Predicted change in Energy=-4.879937D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0889 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0916 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0888 -DE/DX = 0.0 ! ! R4 R(2,5) 1.517 -DE/DX = 0.0 ! ! R5 R(5,6) 1.092 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5242 -DE/DX = 0.0 ! ! R7 R(5,16) 1.4284 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0914 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0931 -DE/DX = 0.0 ! ! R10 R(7,10) 1.5195 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0889 -DE/DX = 0.0 ! ! R12 R(10,12) 1.5135 -DE/DX = 0.0 ! ! R13 R(10,19) 1.46 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0899 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0891 -DE/DX = 0.0 ! ! R16 R(12,15) 1.0884 -DE/DX = 0.0 ! ! R17 R(16,17) 1.4229 -DE/DX = 0.0 ! ! R18 R(17,18) 0.9621 -DE/DX = 0.0 ! ! R19 R(19,20) 1.3008 -DE/DX = -0.0001 ! ! A1 A(1,2,3) 109.0983 -DE/DX = 0.0 ! ! A2 A(1,2,4) 107.2866 -DE/DX = 0.0 ! ! A3 A(1,2,5) 110.4644 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.9738 -DE/DX = 0.0 ! ! A5 A(3,2,5) 110.7727 -DE/DX = 0.0 ! ! A6 A(4,2,5) 110.1628 -DE/DX = 0.0 ! ! A7 A(2,5,6) 109.9649 -DE/DX = 0.0 ! ! A8 A(2,5,7) 114.0665 -DE/DX = 0.0 ! ! A9 A(2,5,16) 111.7366 -DE/DX = 0.0 ! ! A10 A(6,5,7) 110.0294 -DE/DX = 0.0 ! ! A11 A(6,5,16) 107.8776 -DE/DX = 0.0 ! ! A12 A(7,5,16) 102.8222 -DE/DX = 0.0 ! ! A13 A(5,7,8) 108.7468 -DE/DX = 0.0 ! ! A14 A(5,7,9) 108.6447 -DE/DX = 0.0 ! ! A15 A(5,7,10) 115.7354 -DE/DX = 0.0 ! ! A16 A(8,7,9) 107.073 -DE/DX = 0.0 ! ! A17 A(8,7,10) 108.8305 -DE/DX = 0.0 ! ! A18 A(9,7,10) 107.4798 -DE/DX = 0.0 ! ! A19 A(7,10,11) 111.6558 -DE/DX = 0.0 ! ! A20 A(7,10,12) 112.5264 -DE/DX = 0.0 ! ! A21 A(7,10,19) 109.5218 -DE/DX = 0.0 ! ! A22 A(11,10,12) 111.1127 -DE/DX = 0.0 ! ! A23 A(11,10,19) 105.6463 -DE/DX = 0.0 ! ! A24 A(12,10,19) 105.9755 -DE/DX = 0.0 ! ! A25 A(10,12,13) 110.7201 -DE/DX = 0.0 ! ! A26 A(10,12,14) 109.6187 -DE/DX = 0.0 ! ! A27 A(10,12,15) 110.7942 -DE/DX = 0.0 ! ! A28 A(13,12,14) 108.3026 -DE/DX = 0.0 ! ! A29 A(13,12,15) 108.7539 -DE/DX = 0.0 ! ! A30 A(14,12,15) 108.5862 -DE/DX = 0.0 ! ! A31 A(5,16,17) 108.3227 -DE/DX = 0.0 ! ! A32 A(16,17,18) 101.6771 -DE/DX = 0.0 ! ! A33 A(10,19,20) 112.5931 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) -55.6146 -DE/DX = 0.0 ! ! D2 D(1,2,5,7) 68.5339 -DE/DX = 0.0 ! ! D3 D(1,2,5,16) -175.38 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) -176.6163 -DE/DX = 0.0 ! ! D5 D(3,2,5,7) -52.4678 -DE/DX = 0.0 ! ! D6 D(3,2,5,16) 63.6184 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 62.7383 -DE/DX = 0.0 ! ! D8 D(4,2,5,7) -173.1133 -DE/DX = 0.0 ! ! D9 D(4,2,5,16) -57.0271 -DE/DX = 0.0 ! ! D10 D(2,5,7,8) 175.2151 -DE/DX = 0.0 ! ! D11 D(2,5,7,9) 59.0012 -DE/DX = 0.0 ! ! D12 D(2,5,7,10) -61.9663 -DE/DX = 0.0 ! ! D13 D(6,5,7,8) -60.6711 -DE/DX = 0.0 ! ! D14 D(6,5,7,9) -176.8849 -DE/DX = 0.0 ! ! D15 D(6,5,7,10) 62.1476 -DE/DX = 0.0 ! ! D16 D(16,5,7,8) 54.0421 -DE/DX = 0.0 ! ! D17 D(16,5,7,9) -62.1717 -DE/DX = 0.0 ! ! D18 D(16,5,7,10) 176.8608 -DE/DX = 0.0 ! ! D19 D(2,5,16,17) 71.0297 -DE/DX = 0.0 ! ! D20 D(6,5,16,17) -49.9565 -DE/DX = 0.0 ! ! D21 D(7,5,16,17) -166.2198 -DE/DX = 0.0 ! ! D22 D(5,7,10,11) 52.8533 -DE/DX = 0.0 ! ! D23 D(5,7,10,12) 178.6034 -DE/DX = 0.0 ! ! D24 D(5,7,10,19) -63.804 -DE/DX = 0.0 ! ! D25 D(8,7,10,11) 175.6277 -DE/DX = 0.0 ! ! D26 D(8,7,10,12) -58.6222 -DE/DX = 0.0 ! ! D27 D(8,7,10,19) 58.9705 -DE/DX = 0.0 ! ! D28 D(9,7,10,11) -68.7395 -DE/DX = 0.0 ! ! D29 D(9,7,10,12) 57.0106 -DE/DX = 0.0 ! ! D30 D(9,7,10,19) 174.6032 -DE/DX = 0.0 ! ! D31 D(7,10,12,13) 57.6604 -DE/DX = 0.0 ! ! D32 D(7,10,12,14) -61.7643 -DE/DX = 0.0 ! ! D33 D(7,10,12,15) 178.4133 -DE/DX = 0.0 ! ! D34 D(11,10,12,13) -176.2956 -DE/DX = 0.0 ! ! D35 D(11,10,12,14) 64.2797 -DE/DX = 0.0 ! ! D36 D(11,10,12,15) -55.5428 -DE/DX = 0.0 ! ! D37 D(19,10,12,13) -62.0117 -DE/DX = 0.0 ! ! D38 D(19,10,12,14) 178.5636 -DE/DX = 0.0 ! ! D39 D(19,10,12,15) 58.7411 -DE/DX = 0.0 ! ! D40 D(7,10,19,20) 91.0034 -DE/DX = 0.0 ! ! D41 D(11,10,19,20) -29.388 -DE/DX = 0.0 ! ! D42 D(12,10,19,20) -147.3751 -DE/DX = 0.0 ! ! 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WE ARE ALWAYS AT THE BRINK OF THE KNOWN, WE ALWAYS FEEL FORWARD FOR WHAT IS HOPED. EVERY JUDGEMENT IN SCIENCE STANDS ON THE EDGE OF ERROR, AND IS PERSONAL. SCIENCE IS A TRIBUTE TO WHAT WE CAN KNOW ALTHOUGH WE ARE FALLIBLE. -- J. BRONOWSKI Job cpu time: 3 days 5 hours 10 minutes 6.3 seconds. File lengths (MBytes): RWF= 1054 Int= 0 D2E= 0 Chk= 44 Scr= 1 Normal termination of Gaussian 09 at Sat Aug 12 04:23:08 2017.