Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/7224561/Gau-97215.inp" -scrdir="/scratch/7224561/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 97235. 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-r004.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 1.13365 -2.66494 -0.155 6 1.73036 -1.79561 0.14507 1 2.03243 -1.92681 1.19162 1 2.62742 -1.77155 -0.48139 6 0.92044 -0.5136 -0.0297 1 0.58806 -0.41788 -1.07085 6 -0.27945 -0.43834 0.92538 1 0.07458 -0.12144 1.9157 1 -0.69256 -1.44574 1.04835 6 -1.4309 0.48007 0.50516 1 -2.22204 0.42207 1.25989 6 -1.0872 1.92719 0.18852 1 -0.36941 2.00199 -0.63223 1 -0.6346 2.39703 1.06772 1 -1.9934 2.48133 -0.07758 8 1.70343 0.65594 0.28677 8 2.65423 0.85638 -0.80236 1 3.49265 0.84074 -0.307 8 -2.04811 -0.05178 -0.73442 8 -2.70409 -1.17966 -0.52072 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0963 estimate D2E/DX2 ! ! R2 R(2,3) 1.0971 estimate D2E/DX2 ! ! R3 R(2,4) 1.0944 estimate D2E/DX2 ! ! R4 R(2,5) 1.5265 estimate D2E/DX2 ! ! R5 R(5,6) 1.0971 estimate D2E/DX2 ! ! R6 R(5,7) 1.5354 estimate D2E/DX2 ! ! R7 R(5,16) 1.4426 estimate D2E/DX2 ! ! R8 R(7,8) 1.0984 estimate D2E/DX2 ! ! R9 R(7,9) 1.0957 estimate D2E/DX2 ! ! R10 R(7,10) 1.5316 estimate D2E/DX2 ! ! R11 R(10,11) 1.0949 estimate D2E/DX2 ! ! R12 R(10,12) 1.5207 estimate D2E/DX2 ! ! R13 R(10,19) 1.4834 estimate D2E/DX2 ! ! R14 R(12,13) 1.0929 estimate D2E/DX2 ! ! R15 R(12,14) 1.0948 estimate D2E/DX2 ! ! R16 R(12,15) 1.095 estimate D2E/DX2 ! ! R17 R(16,17) 1.4596 estimate D2E/DX2 ! ! R18 R(17,18) 0.9739 estimate D2E/DX2 ! ! R19 R(19,20) 1.3221 estimate D2E/DX2 ! ! A1 A(1,2,3) 108.4287 estimate D2E/DX2 ! ! A2 A(1,2,4) 107.8728 estimate D2E/DX2 ! ! A3 A(1,2,5) 110.2337 estimate D2E/DX2 ! ! A4 A(3,2,4) 108.8428 estimate D2E/DX2 ! ! A5 A(3,2,5) 110.8378 estimate D2E/DX2 ! ! A6 A(4,2,5) 110.5431 estimate D2E/DX2 ! ! A7 A(2,5,6) 110.04 estimate D2E/DX2 ! ! A8 A(2,5,7) 112.6183 estimate D2E/DX2 ! ! A9 A(2,5,16) 111.5791 estimate D2E/DX2 ! ! A10 A(6,5,7) 110.4428 estimate D2E/DX2 ! ! A11 A(6,5,16) 107.5712 estimate D2E/DX2 ! ! A12 A(7,5,16) 104.357 estimate D2E/DX2 ! ! A13 A(5,7,8) 108.8492 estimate D2E/DX2 ! ! A14 A(5,7,9) 108.6245 estimate D2E/DX2 ! ! A15 A(5,7,10) 116.5012 estimate D2E/DX2 ! ! A16 A(8,7,9) 106.594 estimate D2E/DX2 ! ! A17 A(8,7,10) 108.4623 estimate D2E/DX2 ! ! A18 A(9,7,10) 107.3761 estimate D2E/DX2 ! ! A19 A(7,10,11) 108.8031 estimate D2E/DX2 ! ! A20 A(7,10,12) 117.2471 estimate D2E/DX2 ! ! A21 A(7,10,19) 109.0922 estimate D2E/DX2 ! ! A22 A(11,10,12) 110.9299 estimate D2E/DX2 ! ! A23 A(11,10,19) 104.8552 estimate D2E/DX2 ! ! A24 A(12,10,19) 105.1435 estimate D2E/DX2 ! ! A25 A(10,12,13) 111.7115 estimate D2E/DX2 ! ! A26 A(10,12,14) 109.5491 estimate D2E/DX2 ! ! A27 A(10,12,15) 110.1896 estimate D2E/DX2 ! ! A28 A(13,12,14) 107.5899 estimate D2E/DX2 ! ! A29 A(13,12,15) 109.0498 estimate D2E/DX2 ! ! A30 A(14,12,15) 108.6685 estimate D2E/DX2 ! ! A31 A(5,16,17) 107.5304 estimate D2E/DX2 ! ! A32 A(16,17,18) 100.3142 estimate D2E/DX2 ! ! A33 A(10,19,20) 112.1623 estimate D2E/DX2 ! ! D1 D(1,2,5,6) -57.4721 estimate D2E/DX2 ! ! D2 D(1,2,5,7) 66.2201 estimate D2E/DX2 ! ! D3 D(1,2,5,16) -176.8016 estimate D2E/DX2 ! ! D4 D(3,2,5,6) -177.5245 estimate D2E/DX2 ! ! D5 D(3,2,5,7) -53.8322 estimate D2E/DX2 ! ! D6 D(3,2,5,16) 63.146 estimate D2E/DX2 ! ! D7 D(4,2,5,6) 61.6998 estimate D2E/DX2 ! ! D8 D(4,2,5,7) -174.608 estimate D2E/DX2 ! ! D9 D(4,2,5,16) -57.6298 estimate D2E/DX2 ! ! D10 D(2,5,7,8) 79.7007 estimate D2E/DX2 ! ! D11 D(2,5,7,9) -35.9892 estimate D2E/DX2 ! ! D12 D(2,5,7,10) -157.3339 estimate D2E/DX2 ! ! D13 D(6,5,7,8) -156.8308 estimate D2E/DX2 ! ! D14 D(6,5,7,9) 87.4794 estimate D2E/DX2 ! ! D15 D(6,5,7,10) -33.8654 estimate D2E/DX2 ! ! D16 D(16,5,7,8) -41.4918 estimate D2E/DX2 ! ! D17 D(16,5,7,9) -157.1816 estimate D2E/DX2 ! ! D18 D(16,5,7,10) 81.4737 estimate D2E/DX2 ! ! D19 D(2,5,16,17) 73.2431 estimate D2E/DX2 ! ! D20 D(6,5,16,17) -47.5394 estimate D2E/DX2 ! ! D21 D(7,5,16,17) -164.8768 estimate D2E/DX2 ! ! D22 D(5,7,10,11) 178.7999 estimate D2E/DX2 ! ! D23 D(5,7,10,12) -54.3442 estimate D2E/DX2 ! ! D24 D(5,7,10,19) 64.9433 estimate D2E/DX2 ! ! D25 D(8,7,10,11) -58.0341 estimate D2E/DX2 ! ! D26 D(8,7,10,12) 68.8218 estimate D2E/DX2 ! ! D27 D(8,7,10,19) -171.8906 estimate D2E/DX2 ! ! D28 D(9,7,10,11) 56.7977 estimate D2E/DX2 ! ! D29 D(9,7,10,12) -176.3464 estimate D2E/DX2 ! ! D30 D(9,7,10,19) -57.0589 estimate D2E/DX2 ! ! D31 D(7,10,12,13) 59.7559 estimate D2E/DX2 ! ! D32 D(7,10,12,14) -59.3589 estimate D2E/DX2 ! ! D33 D(7,10,12,15) -178.8627 estimate D2E/DX2 ! ! D34 D(11,10,12,13) -174.4331 estimate D2E/DX2 ! ! D35 D(11,10,12,14) 66.452 estimate D2E/DX2 ! ! D36 D(11,10,12,15) -53.0518 estimate D2E/DX2 ! ! D37 D(19,10,12,13) -61.6111 estimate D2E/DX2 ! ! D38 D(19,10,12,14) 179.274 estimate D2E/DX2 ! ! D39 D(19,10,12,15) 59.7702 estimate D2E/DX2 ! ! D40 D(7,10,19,20) 69.5163 estimate D2E/DX2 ! ! D41 D(11,10,19,20) -46.8867 estimate D2E/DX2 ! ! D42 D(12,10,19,20) -163.9295 estimate D2E/DX2 ! ! D43 D(5,16,17,18) -123.0673 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 1.133647 -2.664944 -0.154999 2 6 0 1.730362 -1.795609 0.145067 3 1 0 2.032434 -1.926805 1.191620 4 1 0 2.627420 -1.771551 -0.481394 5 6 0 0.920435 -0.513599 -0.029695 6 1 0 0.588057 -0.417876 -1.070847 7 6 0 -0.279454 -0.438338 0.925383 8 1 0 0.074578 -0.121442 1.915700 9 1 0 -0.692564 -1.445736 1.048347 10 6 0 -1.430896 0.480066 0.505157 11 1 0 -2.222040 0.422074 1.259889 12 6 0 -1.087200 1.927187 0.188523 13 1 0 -0.369411 2.001988 -0.632227 14 1 0 -0.634603 2.397027 1.067721 15 1 0 -1.993404 2.481333 -0.077575 16 8 0 1.703432 0.655935 0.286772 17 8 0 2.654232 0.856376 -0.802356 18 1 0 3.492646 0.840741 -0.307000 19 8 0 -2.048107 -0.051784 -0.734424 20 8 0 -2.704088 -1.179658 -0.520723 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.096290 0.000000 3 H 1.779340 1.097148 0.000000 4 H 1.770887 1.094415 1.782439 0.000000 5 C 2.165513 1.526458 2.173776 2.168011 0.000000 6 H 2.487119 2.163667 3.079261 2.517716 1.097103 7 C 2.849887 2.547634 2.762470 3.493765 1.535439 8 H 3.446567 2.946116 2.759860 3.871165 2.157272 9 H 2.503908 2.609386 2.770843 3.669953 2.152399 10 C 4.111420 3.911766 4.273045 4.744786 2.608102 11 H 4.774120 4.667165 4.860292 5.600118 3.523302 12 C 5.112518 4.669021 5.058812 5.284681 3.167910 13 H 4.926173 4.408512 4.952847 4.821135 2.890489 14 H 5.499573 4.901280 5.081728 5.515215 3.477673 15 H 6.022343 5.675230 6.103270 6.293020 4.178800 16 O 3.398243 2.455784 2.756363 2.708601 1.442583 17 O 3.889851 2.963810 3.479751 2.647591 2.340916 18 H 4.228216 3.203178 3.469494 2.757372 2.920172 19 O 4.157872 4.253382 4.886324 4.988204 3.085799 20 O 4.131348 4.526259 5.091659 5.364407 3.717783 6 7 8 9 10 6 H 0.000000 7 C 2.176678 0.000000 8 H 3.044831 1.098403 0.000000 9 H 2.680946 1.095733 1.759137 0.000000 10 C 2.714085 1.531625 2.148929 2.132816 0.000000 11 H 3.746264 2.150777 2.449480 2.423378 1.094939 12 C 3.145126 2.605979 2.920573 3.503091 1.520705 13 H 2.639105 2.896452 3.346343 3.849098 2.176382 14 H 3.740595 2.861064 2.750399 3.843249 2.150651 15 H 4.006987 3.531010 3.876098 4.287395 2.158949 16 O 2.059189 2.353103 2.431232 3.276860 3.146845 17 O 2.442311 3.642510 3.872799 4.463840 4.305749 18 H 3.256412 4.169358 4.189198 4.957915 5.003094 19 O 2.682641 2.456118 3.396145 2.637967 1.483366 20 O 3.423619 2.918840 3.844082 2.564957 2.329835 11 12 13 14 15 11 H 0.000000 12 C 2.168191 0.000000 13 H 3.083580 1.092907 0.000000 14 H 2.541127 1.094798 1.765278 0.000000 15 H 2.466097 1.095030 1.781787 1.779087 0.000000 16 O 4.051047 3.068120 2.636872 3.017895 4.139012 17 O 5.312203 4.015818 3.237868 4.085001 4.976576 18 H 5.940375 4.732959 4.045955 4.620181 5.730700 19 O 2.057202 2.385686 2.654514 3.352968 2.617465 20 O 2.443050 3.573492 3.947914 4.427030 3.755570 16 17 18 19 20 16 O 0.000000 17 O 1.459588 0.000000 18 H 1.894203 0.973940 0.000000 19 O 3.951930 4.789714 5.628431 0.000000 20 O 4.842281 5.739019 6.521288 1.322149 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 1.133647 -2.664944 -0.154999 2 6 0 1.730362 -1.795609 0.145067 3 1 0 2.032434 -1.926805 1.191620 4 1 0 2.627420 -1.771551 -0.481394 5 6 0 0.920435 -0.513599 -0.029695 6 1 0 0.588057 -0.417876 -1.070847 7 6 0 -0.279454 -0.438338 0.925383 8 1 0 0.074578 -0.121442 1.915700 9 1 0 -0.692564 -1.445736 1.048347 10 6 0 -1.430896 0.480066 0.505157 11 1 0 -2.222040 0.422074 1.259889 12 6 0 -1.087200 1.927187 0.188523 13 1 0 -0.369411 2.001988 -0.632227 14 1 0 -0.634603 2.397027 1.067721 15 1 0 -1.993404 2.481333 -0.077575 16 8 0 1.703432 0.655935 0.286772 17 8 0 2.654232 0.856376 -0.802356 18 1 0 3.492646 0.840741 -0.307000 19 8 0 -2.048107 -0.051784 -0.734424 20 8 0 -2.704088 -1.179658 -0.520723 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3592533 0.9829742 0.8026597 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 494.6871870223 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 = 494.6751758329 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.51D-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) = -497.863403978 A.U. after 19 cycles NFock= 19 Conv=0.89D-08 -V/T= 2.0064 = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7548, after 0.7500 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.36929 -19.32344 -19.31905 -19.31679 -10.36245 Alpha occ. eigenvalues -- -10.35373 -10.30603 -10.28908 -10.28557 -1.28991 Alpha occ. eigenvalues -- -1.22452 -1.02770 -0.98735 -0.88625 -0.84899 Alpha occ. eigenvalues -- -0.80177 -0.72161 -0.67827 -0.63614 -0.61540 Alpha occ. eigenvalues -- -0.59553 -0.57857 -0.56147 -0.55377 -0.53014 Alpha occ. eigenvalues -- -0.51474 -0.48974 -0.48511 -0.47534 -0.47105 Alpha occ. eigenvalues -- -0.46162 -0.44354 -0.42294 -0.40831 -0.36893 Alpha occ. eigenvalues -- -0.36691 -0.35537 Alpha virt. eigenvalues -- 0.02795 0.03305 0.03784 0.04381 0.05136 Alpha virt. eigenvalues -- 0.05633 0.05763 0.06181 0.07370 0.07844 Alpha virt. eigenvalues -- 0.08164 0.08577 0.10415 0.10800 0.11163 Alpha virt. eigenvalues -- 0.11527 0.11832 0.12030 0.12864 0.13319 Alpha virt. eigenvalues -- 0.13514 0.13754 0.14144 0.14836 0.15076 Alpha virt. eigenvalues -- 0.15606 0.15822 0.15936 0.16599 0.17506 Alpha virt. eigenvalues -- 0.18181 0.18794 0.19211 0.19769 0.20243 Alpha virt. eigenvalues -- 0.20756 0.21128 0.21702 0.22077 0.22392 Alpha virt. eigenvalues -- 0.23630 0.24063 0.24783 0.25072 0.25375 Alpha virt. eigenvalues -- 0.25742 0.26015 0.26831 0.27261 0.27674 Alpha virt. eigenvalues -- 0.28001 0.28661 0.29690 0.29779 0.30391 Alpha virt. eigenvalues -- 0.30966 0.31395 0.32123 0.32769 0.32862 Alpha virt. eigenvalues -- 0.33077 0.34146 0.34860 0.35045 0.35738 Alpha virt. eigenvalues -- 0.36223 0.36515 0.36840 0.37085 0.37888 Alpha virt. eigenvalues -- 0.38643 0.38853 0.39268 0.39354 0.39693 Alpha virt. eigenvalues -- 0.40569 0.41149 0.41274 0.41717 0.42036 Alpha virt. eigenvalues -- 0.42813 0.43140 0.43356 0.44090 0.44325 Alpha virt. eigenvalues -- 0.45056 0.45458 0.45906 0.46517 0.47344 Alpha virt. eigenvalues -- 0.47812 0.48201 0.48493 0.49036 0.49612 Alpha virt. eigenvalues -- 0.50744 0.50837 0.51826 0.51938 0.52329 Alpha virt. eigenvalues -- 0.53375 0.53501 0.54310 0.54494 0.55155 Alpha virt. eigenvalues -- 0.55740 0.56326 0.56829 0.57358 0.58351 Alpha virt. eigenvalues -- 0.59129 0.59218 0.60127 0.60487 0.61225 Alpha virt. eigenvalues -- 0.61711 0.62498 0.62771 0.63242 0.64801 Alpha virt. eigenvalues -- 0.65850 0.65902 0.67215 0.68657 0.69367 Alpha virt. eigenvalues -- 0.70360 0.71761 0.72209 0.72490 0.72880 Alpha virt. eigenvalues -- 0.73269 0.74243 0.75030 0.75685 0.76550 Alpha virt. eigenvalues -- 0.76937 0.77682 0.78620 0.79358 0.79855 Alpha virt. eigenvalues -- 0.80131 0.80657 0.81482 0.82095 0.82438 Alpha virt. eigenvalues -- 0.83141 0.83586 0.84643 0.85201 0.85726 Alpha virt. eigenvalues -- 0.85860 0.87083 0.87527 0.88177 0.88604 Alpha virt. eigenvalues -- 0.88988 0.89253 0.89923 0.91029 0.91746 Alpha virt. eigenvalues -- 0.92164 0.92974 0.93679 0.94347 0.95212 Alpha virt. eigenvalues -- 0.95296 0.96418 0.96511 0.97339 0.97793 Alpha virt. eigenvalues -- 0.98135 0.98476 0.99132 1.00060 1.00950 Alpha virt. eigenvalues -- 1.01611 1.02067 1.02677 1.03539 1.03786 Alpha virt. eigenvalues -- 1.04029 1.04442 1.06139 1.07027 1.07443 Alpha virt. eigenvalues -- 1.07733 1.08271 1.08849 1.08942 1.10303 Alpha virt. eigenvalues -- 1.11619 1.12251 1.12679 1.13954 1.14779 Alpha virt. eigenvalues -- 1.14928 1.15166 1.16654 1.16978 1.18091 Alpha virt. eigenvalues -- 1.18404 1.19046 1.19638 1.20104 1.21116 Alpha virt. eigenvalues -- 1.21319 1.22351 1.23704 1.24309 1.24791 Alpha virt. eigenvalues -- 1.25631 1.26883 1.27767 1.28304 1.29138 Alpha virt. eigenvalues -- 1.30074 1.31441 1.32280 1.33352 1.34030 Alpha virt. eigenvalues -- 1.34680 1.35545 1.35714 1.37306 1.37548 Alpha virt. eigenvalues -- 1.38559 1.39511 1.40189 1.41422 1.41827 Alpha virt. eigenvalues -- 1.42366 1.43014 1.43768 1.44802 1.45671 Alpha virt. eigenvalues -- 1.47158 1.47407 1.49043 1.49578 1.50018 Alpha virt. eigenvalues -- 1.50581 1.51080 1.51476 1.53004 1.53323 Alpha virt. eigenvalues -- 1.54157 1.54277 1.54418 1.56174 1.56841 Alpha virt. eigenvalues -- 1.57640 1.58157 1.58797 1.59259 1.60231 Alpha virt. eigenvalues -- 1.61302 1.61893 1.62768 1.63267 1.64352 Alpha virt. eigenvalues -- 1.64546 1.64998 1.66512 1.67549 1.68231 Alpha virt. eigenvalues -- 1.69063 1.69105 1.69760 1.71057 1.71456 Alpha virt. eigenvalues -- 1.72154 1.73474 1.74731 1.75277 1.76328 Alpha virt. eigenvalues -- 1.77550 1.78326 1.78913 1.79889 1.80689 Alpha virt. eigenvalues -- 1.81442 1.82381 1.82896 1.84166 1.84576 Alpha virt. eigenvalues -- 1.85241 1.86205 1.87250 1.88193 1.88663 Alpha virt. eigenvalues -- 1.90558 1.91871 1.92412 1.92986 1.93686 Alpha virt. eigenvalues -- 1.94657 1.95510 1.96519 1.98573 1.99050 Alpha virt. eigenvalues -- 2.00143 2.02118 2.03101 2.04475 2.05161 Alpha virt. eigenvalues -- 2.05717 2.07077 2.07673 2.07883 2.09208 Alpha virt. eigenvalues -- 2.09937 2.11075 2.12130 2.12902 2.13559 Alpha virt. eigenvalues -- 2.14616 2.15903 2.16316 2.16854 2.18430 Alpha virt. eigenvalues -- 2.18893 2.20551 2.23308 2.23388 2.23979 Alpha virt. eigenvalues -- 2.24593 2.25808 2.27297 2.27717 2.29470 Alpha virt. eigenvalues -- 2.31295 2.31445 2.32560 2.33523 2.33910 Alpha virt. eigenvalues -- 2.35681 2.38139 2.38390 2.39425 2.40025 Alpha virt. eigenvalues -- 2.41977 2.43342 2.44989 2.46586 2.47261 Alpha virt. eigenvalues -- 2.48676 2.49667 2.50842 2.52853 2.55017 Alpha virt. eigenvalues -- 2.56629 2.57817 2.58527 2.60849 2.62213 Alpha virt. eigenvalues -- 2.64450 2.65819 2.68580 2.69792 2.71734 Alpha virt. eigenvalues -- 2.72229 2.74120 2.74264 2.76404 2.79634 Alpha virt. eigenvalues -- 2.80412 2.81873 2.84184 2.85095 2.87158 Alpha virt. eigenvalues -- 2.89754 2.91286 2.94608 2.95252 2.97013 Alpha virt. eigenvalues -- 2.97770 3.00936 3.02776 3.04643 3.07701 Alpha virt. eigenvalues -- 3.10079 3.11605 3.16940 3.17476 3.18247 Alpha virt. eigenvalues -- 3.21321 3.22031 3.23660 3.25123 3.26968 Alpha virt. eigenvalues -- 3.28343 3.29405 3.29888 3.32018 3.33642 Alpha virt. eigenvalues -- 3.35410 3.38745 3.39460 3.40653 3.43474 Alpha virt. eigenvalues -- 3.44207 3.45151 3.46308 3.46796 3.49047 Alpha virt. eigenvalues -- 3.49636 3.50975 3.52817 3.52932 3.54160 Alpha virt. eigenvalues -- 3.54798 3.55437 3.57428 3.60377 3.60746 Alpha virt. eigenvalues -- 3.61083 3.62960 3.64154 3.66164 3.66754 Alpha virt. eigenvalues -- 3.68616 3.69047 3.70232 3.71228 3.72790 Alpha virt. eigenvalues -- 3.73799 3.74674 3.76923 3.77933 3.79316 Alpha virt. eigenvalues -- 3.80559 3.82429 3.83815 3.85058 3.86107 Alpha virt. eigenvalues -- 3.86979 3.88383 3.91282 3.92550 3.93692 Alpha virt. eigenvalues -- 3.95035 3.95517 3.96243 3.98700 4.00449 Alpha virt. eigenvalues -- 4.00922 4.03367 4.04127 4.05068 4.06328 Alpha virt. eigenvalues -- 4.06861 4.07422 4.09450 4.09853 4.10722 Alpha virt. eigenvalues -- 4.12706 4.13029 4.13937 4.15034 4.15755 Alpha virt. eigenvalues -- 4.19347 4.21384 4.21956 4.22831 4.24613 Alpha virt. eigenvalues -- 4.26468 4.28188 4.29777 4.31124 4.32277 Alpha virt. eigenvalues -- 4.34252 4.35494 4.37300 4.38557 4.40336 Alpha virt. eigenvalues -- 4.42296 4.43108 4.44554 4.45966 4.48862 Alpha virt. eigenvalues -- 4.49863 4.51815 4.52559 4.54907 4.56383 Alpha virt. eigenvalues -- 4.58060 4.59074 4.59723 4.61247 4.61798 Alpha virt. eigenvalues -- 4.63556 4.64803 4.66077 4.66899 4.68377 Alpha virt. eigenvalues -- 4.70185 4.70748 4.74946 4.75118 4.76348 Alpha virt. eigenvalues -- 4.79337 4.80046 4.81819 4.84142 4.87105 Alpha virt. eigenvalues -- 4.90048 4.91351 4.92525 4.93302 4.94811 Alpha virt. eigenvalues -- 4.95944 4.98060 4.99103 5.00916 5.02080 Alpha virt. eigenvalues -- 5.05767 5.07842 5.08127 5.09203 5.10950 Alpha virt. eigenvalues -- 5.12169 5.14307 5.15695 5.16763 5.16987 Alpha virt. eigenvalues -- 5.18089 5.19438 5.19875 5.23487 5.25937 Alpha virt. eigenvalues -- 5.26149 5.26814 5.28621 5.31465 5.33415 Alpha virt. eigenvalues -- 5.35180 5.38713 5.39255 5.42508 5.45549 Alpha virt. eigenvalues -- 5.49272 5.51470 5.52449 5.54770 5.56909 Alpha virt. eigenvalues -- 5.60347 5.61411 5.63388 5.67641 5.73844 Alpha virt. eigenvalues -- 5.73999 5.77339 5.79703 5.83525 5.85362 Alpha virt. eigenvalues -- 5.87554 5.89425 5.92199 5.93716 5.96014 Alpha virt. eigenvalues -- 5.97688 5.98569 6.03148 6.04224 6.09538 Alpha virt. eigenvalues -- 6.16393 6.20224 6.21464 6.25627 6.28303 Alpha virt. eigenvalues -- 6.29191 6.31805 6.35005 6.40532 6.43093 Alpha virt. eigenvalues -- 6.45830 6.46945 6.48817 6.50470 6.53994 Alpha virt. eigenvalues -- 6.55952 6.57744 6.59461 6.61379 6.64700 Alpha virt. eigenvalues -- 6.67215 6.67879 6.70859 6.71795 6.76765 Alpha virt. eigenvalues -- 6.77768 6.79202 6.81419 6.83116 6.88507 Alpha virt. eigenvalues -- 6.88864 6.93816 6.94098 6.96770 6.98617 Alpha virt. eigenvalues -- 7.01291 7.06988 7.09795 7.12105 7.15748 Alpha virt. eigenvalues -- 7.17080 7.20044 7.25802 7.27006 7.32481 Alpha virt. eigenvalues -- 7.34643 7.43179 7.47428 7.52862 7.69403 Alpha virt. eigenvalues -- 7.77788 7.86313 7.91635 8.11250 8.27839 Alpha virt. eigenvalues -- 8.31371 13.25890 14.76360 15.06319 15.52607 Alpha virt. eigenvalues -- 17.20359 17.31596 17.82137 18.20724 18.79471 Beta occ. eigenvalues -- -19.36049 -19.31904 -19.31679 -19.30651 -10.36279 Beta occ. eigenvalues -- -10.35373 -10.30580 -10.28907 -10.28557 -1.26114 Beta occ. eigenvalues -- -1.22451 -1.02734 -0.96088 -0.87797 -0.84005 Beta occ. eigenvalues -- -0.80108 -0.71920 -0.67405 -0.63384 -0.60119 Beta occ. eigenvalues -- -0.58115 -0.56771 -0.55540 -0.54552 -0.51542 Beta occ. eigenvalues -- -0.49695 -0.48686 -0.47636 -0.47280 -0.46964 Beta occ. eigenvalues -- -0.45661 -0.43620 -0.41530 -0.40820 -0.35567 Beta occ. eigenvalues -- -0.34921 Beta virt. eigenvalues -- -0.03467 0.02802 0.03347 0.03792 0.04400 Beta virt. eigenvalues -- 0.05209 0.05641 0.05793 0.06189 0.07374 Beta virt. eigenvalues -- 0.07871 0.08172 0.08586 0.10538 0.10829 Beta virt. eigenvalues -- 0.11168 0.11547 0.11865 0.12121 0.13005 Beta virt. eigenvalues -- 0.13340 0.13547 0.13806 0.14209 0.14970 Beta virt. eigenvalues -- 0.15192 0.15642 0.15950 0.16017 0.16619 Beta virt. eigenvalues -- 0.17583 0.18316 0.18824 0.19339 0.19836 Beta virt. eigenvalues -- 0.20286 0.20840 0.21167 0.22054 0.22392 Beta virt. eigenvalues -- 0.22655 0.23672 0.24090 0.24872 0.25096 Beta virt. eigenvalues -- 0.25609 0.25833 0.26191 0.26948 0.27462 Beta virt. eigenvalues -- 0.27729 0.28159 0.28794 0.29735 0.29966 Beta virt. eigenvalues -- 0.30430 0.31007 0.31426 0.32127 0.32780 Beta virt. eigenvalues -- 0.32887 0.33105 0.34217 0.34899 0.35064 Beta virt. eigenvalues -- 0.35791 0.36235 0.36554 0.36845 0.37136 Beta virt. eigenvalues -- 0.37894 0.38668 0.38872 0.39278 0.39377 Beta virt. eigenvalues -- 0.39720 0.40588 0.41210 0.41292 0.41747 Beta virt. eigenvalues -- 0.42064 0.42838 0.43158 0.43385 0.44113 Beta virt. eigenvalues -- 0.44344 0.45083 0.45502 0.45971 0.46535 Beta virt. eigenvalues -- 0.47374 0.47832 0.48234 0.48593 0.49080 Beta virt. eigenvalues -- 0.49632 0.50762 0.50891 0.51855 0.51942 Beta virt. eigenvalues -- 0.52368 0.53416 0.53550 0.54338 0.54517 Beta virt. eigenvalues -- 0.55179 0.55757 0.56357 0.56865 0.57403 Beta virt. eigenvalues -- 0.58383 0.59161 0.59271 0.60151 0.60529 Beta virt. eigenvalues -- 0.61332 0.61764 0.62516 0.62873 0.63266 Beta virt. eigenvalues -- 0.64808 0.65897 0.65961 0.67277 0.68680 Beta virt. eigenvalues -- 0.69408 0.70374 0.71996 0.72222 0.72628 Beta virt. eigenvalues -- 0.72907 0.73284 0.74309 0.75237 0.75768 Beta virt. eigenvalues -- 0.76725 0.77033 0.77852 0.78628 0.79467 Beta virt. eigenvalues -- 0.79929 0.80195 0.80725 0.81563 0.82150 Beta virt. eigenvalues -- 0.82531 0.83311 0.83703 0.84879 0.85237 Beta virt. eigenvalues -- 0.85825 0.85957 0.87127 0.87619 0.88219 Beta virt. eigenvalues -- 0.88734 0.89076 0.89345 0.90023 0.91073 Beta virt. eigenvalues -- 0.91760 0.92210 0.93020 0.93840 0.94441 Beta virt. eigenvalues -- 0.95302 0.95368 0.96485 0.96606 0.97416 Beta virt. eigenvalues -- 0.97821 0.98177 0.98578 0.99209 1.00131 Beta virt. eigenvalues -- 1.00983 1.01665 1.02098 1.02731 1.03587 Beta virt. eigenvalues -- 1.03941 1.04197 1.04476 1.06245 1.07089 Beta virt. eigenvalues -- 1.07493 1.07832 1.08335 1.08918 1.09004 Beta virt. eigenvalues -- 1.10389 1.11666 1.12268 1.12805 1.13976 Beta virt. eigenvalues -- 1.14823 1.14962 1.15219 1.16721 1.17061 Beta virt. eigenvalues -- 1.18142 1.18454 1.19081 1.19723 1.20293 Beta virt. eigenvalues -- 1.21166 1.21344 1.22362 1.23773 1.24365 Beta virt. eigenvalues -- 1.24863 1.25656 1.26958 1.27806 1.28329 Beta virt. eigenvalues -- 1.29178 1.30171 1.31462 1.32401 1.33398 Beta virt. eigenvalues -- 1.34058 1.34702 1.35579 1.35803 1.37401 Beta virt. eigenvalues -- 1.37608 1.38666 1.39522 1.40390 1.41486 Beta virt. eigenvalues -- 1.41873 1.42457 1.43139 1.43841 1.44872 Beta virt. eigenvalues -- 1.45790 1.47312 1.47570 1.49108 1.49651 Beta virt. eigenvalues -- 1.50115 1.50679 1.51166 1.51529 1.53101 Beta virt. eigenvalues -- 1.53392 1.54217 1.54334 1.54448 1.56210 Beta virt. eigenvalues -- 1.56943 1.57707 1.58206 1.58886 1.59300 Beta virt. eigenvalues -- 1.60344 1.61353 1.61908 1.62824 1.63339 Beta virt. eigenvalues -- 1.64391 1.64603 1.65083 1.66572 1.67648 Beta virt. eigenvalues -- 1.68275 1.69128 1.69170 1.69803 1.71114 Beta virt. eigenvalues -- 1.71512 1.72201 1.73530 1.74771 1.75326 Beta virt. eigenvalues -- 1.76406 1.77647 1.78467 1.78940 1.80072 Beta virt. eigenvalues -- 1.80807 1.81542 1.82415 1.82948 1.84232 Beta virt. eigenvalues -- 1.84632 1.85320 1.86276 1.87302 1.88252 Beta virt. eigenvalues -- 1.88693 1.90638 1.91972 1.92578 1.93104 Beta virt. eigenvalues -- 1.93829 1.94709 1.95673 1.96692 1.98732 Beta virt. eigenvalues -- 1.99318 2.00498 2.02231 2.03302 2.04529 Beta virt. eigenvalues -- 2.05375 2.05842 2.07265 2.07720 2.08337 Beta virt. eigenvalues -- 2.09894 2.10455 2.11368 2.12364 2.13129 Beta virt. eigenvalues -- 2.13839 2.14894 2.16046 2.16797 2.17269 Beta virt. eigenvalues -- 2.18860 2.19488 2.20978 2.23483 2.23846 Beta virt. eigenvalues -- 2.24199 2.25242 2.26119 2.27487 2.28015 Beta virt. eigenvalues -- 2.29677 2.31551 2.31714 2.32706 2.33778 Beta virt. eigenvalues -- 2.34408 2.35946 2.38333 2.38462 2.39574 Beta virt. eigenvalues -- 2.40085 2.42188 2.43783 2.45251 2.46784 Beta virt. eigenvalues -- 2.47541 2.48810 2.49927 2.51070 2.53305 Beta virt. eigenvalues -- 2.55382 2.56922 2.57920 2.58726 2.61018 Beta virt. eigenvalues -- 2.62514 2.64848 2.66020 2.68638 2.69907 Beta virt. eigenvalues -- 2.72009 2.72565 2.74218 2.74624 2.76688 Beta virt. eigenvalues -- 2.79752 2.80567 2.82151 2.84443 2.85187 Beta virt. eigenvalues -- 2.87563 2.90021 2.91486 2.94685 2.95344 Beta virt. eigenvalues -- 2.97326 2.98061 3.01067 3.03074 3.04928 Beta virt. eigenvalues -- 3.08084 3.10144 3.11713 3.17042 3.17538 Beta virt. eigenvalues -- 3.18481 3.21438 3.22346 3.23905 3.25314 Beta virt. eigenvalues -- 3.27427 3.28595 3.29827 3.30558 3.32125 Beta virt. eigenvalues -- 3.33790 3.35617 3.38798 3.39752 3.40724 Beta virt. eigenvalues -- 3.43688 3.44238 3.45204 3.46335 3.46860 Beta virt. eigenvalues -- 3.49091 3.49690 3.51066 3.52873 3.52991 Beta virt. eigenvalues -- 3.54242 3.54858 3.55533 3.57471 3.60450 Beta virt. eigenvalues -- 3.60858 3.61115 3.63003 3.64187 3.66210 Beta virt. eigenvalues -- 3.66816 3.68647 3.69086 3.70292 3.71271 Beta virt. eigenvalues -- 3.72867 3.73843 3.74712 3.76941 3.77972 Beta virt. eigenvalues -- 3.79341 3.80593 3.82498 3.83885 3.85214 Beta virt. eigenvalues -- 3.86135 3.87080 3.88427 3.91341 3.92619 Beta virt. eigenvalues -- 3.93771 3.95118 3.95631 3.96286 3.98814 Beta virt. eigenvalues -- 4.00520 4.01001 4.03414 4.04213 4.05149 Beta virt. eigenvalues -- 4.06404 4.06925 4.07483 4.09521 4.09913 Beta virt. eigenvalues -- 4.10780 4.12755 4.13118 4.14047 4.15134 Beta virt. eigenvalues -- 4.15958 4.19609 4.21489 4.22114 4.22992 Beta virt. eigenvalues -- 4.24815 4.26622 4.28349 4.30019 4.31325 Beta virt. eigenvalues -- 4.32409 4.34337 4.35785 4.37413 4.39253 Beta virt. eigenvalues -- 4.41232 4.42366 4.43239 4.45048 4.46023 Beta virt. eigenvalues -- 4.49109 4.50139 4.52072 4.52816 4.55392 Beta virt. eigenvalues -- 4.56487 4.58247 4.59206 4.59941 4.61369 Beta virt. eigenvalues -- 4.61918 4.63702 4.65267 4.66408 4.67062 Beta virt. eigenvalues -- 4.68757 4.70335 4.70897 4.75142 4.75675 Beta virt. eigenvalues -- 4.76438 4.79454 4.80258 4.82159 4.84610 Beta virt. eigenvalues -- 4.87293 4.90170 4.91448 4.92658 4.93394 Beta virt. eigenvalues -- 4.94849 4.95996 4.98117 4.99330 5.00987 Beta virt. eigenvalues -- 5.02170 5.05833 5.07947 5.08257 5.09229 Beta virt. eigenvalues -- 5.11057 5.12228 5.14333 5.15744 5.16768 Beta virt. eigenvalues -- 5.17025 5.18159 5.19484 5.19941 5.23520 Beta virt. eigenvalues -- 5.25965 5.26192 5.26852 5.28702 5.31523 Beta virt. eigenvalues -- 5.33472 5.35245 5.38775 5.39280 5.42530 Beta virt. eigenvalues -- 5.45592 5.49291 5.51509 5.52480 5.54800 Beta virt. eigenvalues -- 5.57004 5.60401 5.61637 5.63408 5.67788 Beta virt. eigenvalues -- 5.73904 5.74152 5.77768 5.79911 5.84144 Beta virt. eigenvalues -- 5.85553 5.87725 5.89639 5.92299 5.93831 Beta virt. eigenvalues -- 5.97206 5.98457 5.99140 6.03289 6.05405 Beta virt. eigenvalues -- 6.09643 6.16441 6.21366 6.24457 6.28824 Beta virt. eigenvalues -- 6.29043 6.31526 6.32663 6.35293 6.41131 Beta virt. eigenvalues -- 6.43114 6.46080 6.47139 6.50519 6.53034 Beta virt. eigenvalues -- 6.54531 6.56161 6.57839 6.60285 6.62740 Beta virt. eigenvalues -- 6.66369 6.67867 6.68687 6.71519 6.72489 Beta virt. eigenvalues -- 6.77684 6.81057 6.82861 6.83395 6.84079 Beta virt. eigenvalues -- 6.88783 6.90313 6.93853 6.95890 6.98265 Beta virt. eigenvalues -- 6.99706 7.03579 7.07390 7.09931 7.15346 Beta virt. eigenvalues -- 7.17154 7.18052 7.21052 7.26093 7.29523 Beta virt. eigenvalues -- 7.32854 7.35906 7.45662 7.47792 7.53262 Beta virt. eigenvalues -- 7.69421 7.78802 7.86336 7.92893 8.11254 Beta virt. eigenvalues -- 8.28818 8.31382 13.28769 14.77049 15.07033 Beta virt. eigenvalues -- 15.52608 17.20351 17.31593 17.82154 18.20725 Beta virt. eigenvalues -- 18.79484 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.364265 0.447744 -0.003876 0.006158 -0.023988 -0.015220 2 C 0.447744 6.522054 0.407380 0.459371 -0.426199 -0.137127 3 H -0.003876 0.407380 0.402487 -0.006260 -0.033289 -0.009968 4 H 0.006158 0.459371 -0.006260 0.374275 -0.057320 -0.015385 5 C -0.023988 -0.426199 -0.033289 -0.057320 5.652017 0.357134 6 H -0.015220 -0.137127 -0.009968 -0.015385 0.357134 0.520229 7 C -0.013731 0.024845 -0.006126 0.000928 -0.185369 -0.010200 8 H -0.000394 -0.017210 -0.002250 -0.003305 -0.066109 0.027889 9 H -0.013873 -0.032339 -0.007956 0.003036 -0.034228 -0.004331 10 C 0.001002 -0.065461 -0.002654 -0.006352 0.167178 0.000091 11 H 0.000060 0.000016 -0.000183 0.000016 0.026380 0.000771 12 C 0.000650 0.011494 -0.000749 0.001947 -0.046320 -0.007721 13 H 0.000746 0.008489 0.000273 0.000356 -0.002533 0.000938 14 H -0.000097 0.001705 -0.000178 0.000464 0.001307 -0.003867 15 H 0.000102 0.001074 0.000024 -0.000015 -0.007804 0.001536 16 O -0.009111 -0.007562 0.007492 0.002380 -0.056115 -0.011508 17 O -0.001581 -0.043661 0.002439 -0.022325 -0.036452 -0.004315 18 H -0.001457 0.003753 0.000219 0.003436 -0.009872 0.008538 19 O 0.002441 0.011593 0.000660 0.000611 -0.008351 -0.012637 20 O 0.001754 0.003555 0.000716 -0.000142 -0.005050 0.006704 7 8 9 10 11 12 1 H -0.013731 -0.000394 -0.013873 0.001002 0.000060 0.000650 2 C 0.024845 -0.017210 -0.032339 -0.065461 0.000016 0.011494 3 H -0.006126 -0.002250 -0.007956 -0.002654 -0.000183 -0.000749 4 H 0.000928 -0.003305 0.003036 -0.006352 0.000016 0.001947 5 C -0.185369 -0.066109 -0.034228 0.167178 0.026380 -0.046320 6 H -0.010200 0.027889 -0.004331 0.000091 0.000771 -0.007721 7 C 6.034841 0.348352 0.426063 -0.099433 -0.099699 0.071946 8 H 0.348352 0.514203 -0.054825 -0.065619 -0.038915 0.028447 9 H 0.426063 -0.054825 0.534978 -0.034067 -0.025406 0.013013 10 C -0.099433 -0.065619 -0.034067 5.713866 0.393673 -0.218059 11 H -0.099699 -0.038915 -0.025406 0.393673 0.614292 -0.154667 12 C 0.071946 0.028447 0.013013 -0.218059 -0.154667 6.078833 13 H -0.062344 0.002561 -0.000960 0.009910 -0.005406 0.330281 14 H 0.010081 -0.005567 0.003118 -0.014280 0.003091 0.365415 15 H 0.005219 0.004376 -0.001734 -0.066735 -0.027356 0.509431 16 O 0.059189 -0.017162 0.011913 0.024729 0.000025 -0.026087 17 O -0.009106 -0.006630 -0.000964 -0.005332 0.000462 0.004620 18 H 0.000251 0.000246 0.000284 0.000740 -0.000066 0.000508 19 O 0.047139 0.007461 -0.006306 -0.017945 -0.141943 0.060532 20 O -0.007144 0.014013 -0.034624 -0.050019 0.026621 -0.005844 13 14 15 16 17 18 1 H 0.000746 -0.000097 0.000102 -0.009111 -0.001581 -0.001457 2 C 0.008489 0.001705 0.001074 -0.007562 -0.043661 0.003753 3 H 0.000273 -0.000178 0.000024 0.007492 0.002439 0.000219 4 H 0.000356 0.000464 -0.000015 0.002380 -0.022325 0.003436 5 C -0.002533 0.001307 -0.007804 -0.056115 -0.036452 -0.009872 6 H 0.000938 -0.003867 0.001536 -0.011508 -0.004315 0.008538 7 C -0.062344 0.010081 0.005219 0.059189 -0.009106 0.000251 8 H 0.002561 -0.005567 0.004376 -0.017162 -0.006630 0.000246 9 H -0.000960 0.003118 -0.001734 0.011913 -0.000964 0.000284 10 C 0.009910 -0.014280 -0.066735 0.024729 -0.005332 0.000740 11 H -0.005406 0.003091 -0.027356 0.000025 0.000462 -0.000066 12 C 0.330281 0.365415 0.509431 -0.026087 0.004620 0.000508 13 H 0.418240 -0.001675 -0.013629 -0.034589 0.021810 -0.000770 14 H -0.001675 0.355037 -0.007893 -0.001599 0.001121 -0.000260 15 H -0.013629 -0.007893 0.421118 0.000192 -0.000704 0.000128 16 O -0.034589 -0.001599 0.000192 8.698425 -0.179849 0.044650 17 O 0.021810 0.001121 -0.000704 -0.179849 8.442385 0.172031 18 H -0.000770 -0.000260 0.000128 0.044650 0.172031 0.588651 19 O 0.018434 -0.003075 0.016370 -0.003125 -0.000128 0.000056 20 O -0.003171 0.000136 -0.002579 -0.001204 -0.000181 -0.000023 19 20 1 H 0.002441 0.001754 2 C 0.011593 0.003555 3 H 0.000660 0.000716 4 H 0.000611 -0.000142 5 C -0.008351 -0.005050 6 H -0.012637 0.006704 7 C 0.047139 -0.007144 8 H 0.007461 0.014013 9 H -0.006306 -0.034624 10 C -0.017945 -0.050019 11 H -0.141943 0.026621 12 C 0.060532 -0.005844 13 H 0.018434 -0.003171 14 H -0.003075 0.000136 15 H 0.016370 -0.002579 16 O -0.003125 -0.001204 17 O -0.000128 -0.000181 18 H 0.000056 -0.000023 19 O 8.538594 -0.252526 20 O -0.252526 8.681851 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.000370 -0.000277 -0.001588 0.001398 0.000305 -0.000736 2 C -0.000277 0.005759 -0.001356 0.000164 -0.001632 -0.000741 3 H -0.001588 -0.001356 0.003275 -0.001748 -0.001390 0.001973 4 H 0.001398 0.000164 -0.001748 0.001104 0.001704 -0.001708 5 C 0.000305 -0.001632 -0.001390 0.001704 0.016255 -0.014959 6 H -0.000736 -0.000741 0.001973 -0.001708 -0.014959 0.014117 7 C -0.000070 -0.002118 -0.000022 -0.000973 0.005925 0.001909 8 H -0.000901 -0.000731 0.003292 -0.000787 -0.020822 0.009138 9 H 0.001319 -0.000052 -0.002166 0.000399 0.012087 -0.005496 10 C -0.000296 0.000534 0.000501 0.000108 -0.002460 0.001887 11 H -0.000038 0.000171 -0.000006 0.000036 0.002020 -0.001081 12 C 0.000161 0.000160 -0.000194 0.000054 -0.001433 -0.000106 13 H -0.000044 -0.000148 0.000043 -0.000054 -0.000281 0.000415 14 H 0.000002 -0.000313 -0.000032 -0.000030 0.002544 -0.000715 15 H 0.000029 0.000226 -0.000003 0.000014 -0.000459 0.000514 16 O 0.000219 0.000647 -0.000270 0.000207 0.002366 -0.002873 17 O 0.000000 0.000294 0.000036 0.000202 -0.000413 -0.000066 18 H 0.000002 -0.000064 -0.000025 0.000027 0.000082 -0.000091 19 O 0.000121 0.000371 -0.000445 0.000190 0.011588 -0.008361 20 O -0.000184 -0.000544 0.000240 -0.000202 -0.005932 0.005100 7 8 9 10 11 12 1 H -0.000070 -0.000901 0.001319 -0.000296 -0.000038 0.000161 2 C -0.002118 -0.000731 -0.000052 0.000534 0.000171 0.000160 3 H -0.000022 0.003292 -0.002166 0.000501 -0.000006 -0.000194 4 H -0.000973 -0.000787 0.000399 0.000108 0.000036 0.000054 5 C 0.005925 -0.020822 0.012087 -0.002460 0.002020 -0.001433 6 H 0.001909 0.009138 -0.005496 0.001887 -0.001081 -0.000106 7 C 0.016654 -0.009406 -0.004705 0.008937 -0.004729 0.005159 8 H -0.009406 0.062006 -0.025840 -0.007463 -0.009063 0.002112 9 H -0.004705 -0.025840 0.010897 0.005202 0.004366 -0.002153 10 C 0.008937 -0.007463 0.005202 -0.008034 0.008954 -0.014620 11 H -0.004729 -0.009063 0.004366 0.008954 0.027045 -0.008923 12 C 0.005159 0.002112 -0.002153 -0.014620 -0.008923 0.013451 13 H 0.001794 -0.000614 -0.000254 0.003470 0.000936 -0.002550 14 H -0.003415 -0.003049 0.000632 0.006155 0.001752 -0.004278 15 H 0.000102 0.002177 -0.000657 -0.013994 -0.003948 0.009307 16 O 0.001145 -0.001700 0.000692 -0.001380 0.000026 -0.000334 17 O 0.000183 -0.000030 0.000002 -0.000408 0.000008 0.000129 18 H 0.000071 -0.000094 0.000030 -0.000024 0.000000 0.000014 19 O -0.002778 -0.005515 0.005532 -0.012874 -0.016250 0.010995 20 O 0.002054 0.004228 -0.004368 0.009325 0.002857 -0.003798 13 14 15 16 17 18 1 H -0.000044 0.000002 0.000029 0.000219 0.000000 0.000002 2 C -0.000148 -0.000313 0.000226 0.000647 0.000294 -0.000064 3 H 0.000043 -0.000032 -0.000003 -0.000270 0.000036 -0.000025 4 H -0.000054 -0.000030 0.000014 0.000207 0.000202 0.000027 5 C -0.000281 0.002544 -0.000459 0.002366 -0.000413 0.000082 6 H 0.000415 -0.000715 0.000514 -0.002873 -0.000066 -0.000091 7 C 0.001794 -0.003415 0.000102 0.001145 0.000183 0.000071 8 H -0.000614 -0.003049 0.002177 -0.001700 -0.000030 -0.000094 9 H -0.000254 0.000632 -0.000657 0.000692 0.000002 0.000030 10 C 0.003470 0.006155 -0.013994 -0.001380 -0.000408 -0.000024 11 H 0.000936 0.001752 -0.003948 0.000026 0.000008 0.000000 12 C -0.002550 -0.004278 0.009307 -0.000334 0.000129 0.000014 13 H -0.003509 0.002879 -0.001373 0.000088 -0.000023 -0.000015 14 H 0.002879 0.000890 -0.003662 0.000414 0.000039 0.000026 15 H -0.001373 -0.003662 0.007932 -0.000142 -0.000020 -0.000003 16 O 0.000088 0.000414 -0.000142 0.000502 0.000008 0.000042 17 O -0.000023 0.000039 -0.000020 0.000008 -0.000211 0.000033 18 H -0.000015 0.000026 -0.000003 0.000042 0.000033 -0.000008 19 O -0.001676 -0.000411 0.006063 0.001287 0.000025 0.000023 20 O -0.000121 0.000129 -0.000372 -0.000293 -0.000017 -0.000006 19 20 1 H 0.000121 -0.000184 2 C 0.000371 -0.000544 3 H -0.000445 0.000240 4 H 0.000190 -0.000202 5 C 0.011588 -0.005932 6 H -0.008361 0.005100 7 C -0.002778 0.002054 8 H -0.005515 0.004228 9 H 0.005532 -0.004368 10 C -0.012874 0.009325 11 H -0.016250 0.002857 12 C 0.010995 -0.003798 13 H -0.001676 -0.000121 14 H -0.000411 0.000129 15 H 0.006063 -0.000372 16 O 0.001287 -0.000293 17 O 0.000025 -0.000017 18 H 0.000023 -0.000006 19 O 0.454265 -0.158982 20 O -0.158982 0.864534 Mulliken charges and spin densities: 1 2 1 H 0.258408 -0.000211 2 C -1.173512 0.000351 3 H 0.251797 0.000114 4 H 0.258127 0.000105 5 C 0.794985 0.005093 6 H 0.308448 -0.001880 7 C -0.535701 0.015715 8 H 0.330438 -0.003064 9 H 0.259211 -0.004535 10 C 0.334766 -0.016480 11 H 0.428235 0.004133 12 C -1.017670 0.003152 13 H 0.313040 -0.001039 14 H 0.297017 -0.000442 15 H 0.168880 0.001729 16 O -0.501085 0.000652 17 O -0.333642 -0.000228 18 H 0.188957 0.000018 19 O -0.257856 0.283169 20 O -0.372844 0.713647 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.405181 0.000358 5 C 1.103433 0.003213 7 C 0.053948 0.008117 10 C 0.763002 -0.012347 12 C -0.238733 0.003401 16 O -0.501085 0.000652 17 O -0.144685 -0.000209 19 O -0.257856 0.283169 20 O -0.372844 0.713647 Electronic spatial extent (au): = 1474.4102 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.1449 Y= 0.3660 Z= 2.1398 Tot= 3.0518 Quadrupole moment (field-independent basis, Debye-Ang): XX= -53.8249 YY= -54.7290 ZZ= -55.6788 XY= -5.4502 XZ= -2.4424 YZ= 0.2564 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.9193 YY= 0.0152 ZZ= -0.9346 XY= -5.4502 XZ= -2.4424 YZ= 0.2564 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 53.1903 YYY= 2.4099 ZZZ= -1.4425 XYY= 0.6497 XXY= 16.1045 XXZ= 8.7391 XZZ= -1.1091 YZZ= 0.6596 YYZ= -0.3487 XYZ= 2.8247 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -972.6487 YYYY= -516.3136 ZZZZ= -184.6644 XXXY= 23.5381 XXXZ= -15.6763 YYYX= 16.0130 YYYZ= 3.3962 ZZZX= 3.2504 ZZZY= 2.0288 XXYY= -277.7674 XXZZ= -229.6598 YYZZ= -119.0551 XXYZ= -1.5655 YYXZ= 1.1764 ZZXY= 2.4119 N-N= 4.946751758329D+02 E-N=-2.156233397994D+03 KE= 4.946886666353D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00000 -0.01075 -0.00384 -0.00359 2 C(13) 0.00002 0.02712 0.00968 0.00905 3 H(1) 0.00006 0.28028 0.10001 0.09349 4 H(1) 0.00005 0.21139 0.07543 0.07051 5 C(13) 0.00009 0.09888 0.03528 0.03298 6 H(1) -0.00002 -0.06929 -0.02473 -0.02311 7 C(13) 0.00409 4.60020 1.64147 1.53446 8 H(1) -0.00029 -1.31252 -0.46834 -0.43781 9 H(1) -0.00030 -1.35547 -0.48366 -0.45214 10 C(13) -0.00960 -10.79572 -3.85218 -3.60106 11 H(1) 0.00281 12.54339 4.47579 4.18402 12 C(13) 0.00011 0.12665 0.04519 0.04224 13 H(1) -0.00013 -0.59527 -0.21241 -0.19856 14 H(1) -0.00036 -1.59066 -0.56759 -0.53059 15 H(1) -0.00006 -0.26472 -0.09446 -0.08830 16 O(17) 0.00005 -0.03285 -0.01172 -0.01096 17 O(17) -0.00002 0.01191 0.00425 0.00397 18 H(1) 0.00001 0.02368 0.00845 0.00790 19 O(17) 0.04050 -24.55193 -8.76074 -8.18964 20 O(17) 0.03853 -23.35454 -8.33348 -7.79024 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.002867 -0.000766 -0.002101 2 Atom 0.002835 -0.001363 -0.001472 3 Atom 0.001707 -0.000973 -0.000734 4 Atom 0.001972 -0.000901 -0.001071 5 Atom 0.006216 -0.003496 -0.002720 6 Atom 0.009584 -0.004804 -0.004780 7 Atom 0.002309 0.002529 -0.004838 8 Atom 0.000312 -0.002476 0.002165 9 Atom 0.003979 -0.005777 0.001798 10 Atom -0.003319 0.000089 0.003230 11 Atom -0.009988 -0.001603 0.011591 12 Atom -0.000529 0.004662 -0.004133 13 Atom 0.000454 0.003651 -0.004105 14 Atom -0.000889 0.001803 -0.000914 15 Atom -0.004230 0.008248 -0.004018 16 Atom 0.003239 -0.002072 -0.001167 17 Atom 0.001784 -0.000562 -0.001222 18 Atom 0.001136 -0.000499 -0.000637 19 Atom 0.847858 -0.161372 -0.686486 20 Atom 1.609143 -0.267594 -1.341549 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.002432 0.000590 -0.000279 2 Atom -0.001217 0.000761 -0.000063 3 Atom -0.000772 0.001164 -0.000323 4 Atom -0.000585 0.000039 -0.000013 5 Atom 0.000267 0.002250 -0.000049 6 Atom 0.000559 -0.002076 -0.000201 7 Atom -0.010546 0.014165 -0.007822 8 Atom 0.000879 0.004634 0.001407 9 Atom -0.001722 0.011392 -0.003224 10 Atom 0.006877 0.010220 0.007030 11 Atom 0.002610 0.003435 0.011408 12 Atom 0.006642 0.001737 0.003643 13 Atom 0.005658 0.000140 0.000282 14 Atom 0.002369 0.001309 0.002490 15 Atom 0.001528 0.000329 0.002556 16 Atom 0.001706 0.001822 0.000274 17 Atom 0.000614 0.000217 0.000171 18 Atom 0.000467 0.000068 0.000021 19 Atom -1.064296 -0.366364 0.281659 20 Atom -1.994497 -0.694003 0.442997 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0022 -1.158 -0.413 -0.386 -0.1287 -0.0259 0.9913 1 H(1) Bbb -0.0020 -1.059 -0.378 -0.353 0.4389 0.8949 0.0804 Bcc 0.0042 2.216 0.791 0.739 0.8893 -0.4455 0.1038 Baa -0.0018 -0.240 -0.085 -0.080 0.2959 0.7704 -0.5647 2 C(13) Bbb -0.0015 -0.201 -0.072 -0.067 0.0221 0.5855 0.8104 Bcc 0.0033 0.440 0.157 0.147 0.9550 -0.2523 0.1562 Baa -0.0012 -0.644 -0.230 -0.215 -0.2269 0.4480 0.8648 3 H(1) Bbb -0.0012 -0.627 -0.224 -0.209 0.3712 0.8607 -0.3485 Bcc 0.0024 1.271 0.453 0.424 0.9004 -0.2419 0.3615 Baa -0.0011 -0.572 -0.204 -0.191 0.0049 0.0919 0.9958 4 H(1) Bbb -0.0010 -0.542 -0.193 -0.181 0.1925 0.9771 -0.0912 Bcc 0.0021 1.114 0.397 0.371 0.9813 -0.1921 0.0129 Baa -0.0035 -0.476 -0.170 -0.159 -0.1040 0.9345 0.3404 5 C(13) Bbb -0.0032 -0.431 -0.154 -0.144 -0.2074 -0.3551 0.9115 Bcc 0.0068 0.907 0.324 0.302 0.9727 0.0242 0.2308 Baa -0.0051 -2.734 -0.975 -0.912 0.1153 0.3777 0.9187 6 H(1) Bbb -0.0048 -2.549 -0.910 -0.850 -0.0894 0.9251 -0.3691 Bcc 0.0099 5.283 1.885 1.762 0.9893 0.0395 -0.1404 Baa -0.0159 -2.131 -0.760 -0.711 -0.6231 -0.0248 0.7817 7 C(13) Bbb -0.0063 -0.839 -0.299 -0.280 0.4224 0.8305 0.3630 Bcc 0.0221 2.970 1.060 0.991 0.6583 -0.5564 0.5071 Baa -0.0035 -1.892 -0.675 -0.631 0.7171 0.2609 -0.6463 8 H(1) Bbb -0.0027 -1.456 -0.519 -0.486 -0.3185 0.9475 0.0291 Bcc 0.0063 3.347 1.194 1.117 0.6200 0.1849 0.7625 Baa -0.0091 -4.851 -1.731 -1.618 -0.5717 0.3998 0.7164 9 H(1) Bbb -0.0058 -3.103 -1.107 -1.035 0.3858 0.9017 -0.1954 Bcc 0.0149 7.954 2.838 2.653 0.7241 -0.1647 0.6697 Baa -0.0111 -1.485 -0.530 -0.495 0.8411 -0.2023 -0.5017 10 C(13) Bbb -0.0054 -0.727 -0.259 -0.243 -0.1197 0.8349 -0.5372 Bcc 0.0165 2.213 0.789 0.738 0.5275 0.5119 0.6780 Baa -0.0107 -5.729 -2.044 -1.911 0.9679 -0.2504 -0.0209 11 H(1) Bbb -0.0081 -4.306 -1.537 -1.436 0.2038 0.8309 -0.5177 Bcc 0.0188 10.035 3.581 3.347 0.1470 0.4968 0.8553 Baa -0.0058 -0.772 -0.276 -0.258 0.4321 -0.5306 0.7292 12 C(13) Bbb -0.0045 -0.610 -0.218 -0.204 0.7263 -0.2746 -0.6301 Bcc 0.0103 1.382 0.493 0.461 0.5346 0.8019 0.2667 Baa -0.0041 -2.201 -0.785 -0.734 0.1386 -0.1364 0.9809 13 H(1) Bbb -0.0038 -2.036 -0.726 -0.679 0.7856 -0.5880 -0.1928 Bcc 0.0079 4.236 1.512 1.413 0.6031 0.7973 0.0256 Baa -0.0024 -1.291 -0.461 -0.431 0.3158 -0.6070 0.7292 14 H(1) Bbb -0.0022 -1.169 -0.417 -0.390 0.8399 -0.1786 -0.5125 Bcc 0.0046 2.460 0.878 0.821 0.4414 0.7743 0.4534 Baa -0.0045 -2.419 -0.863 -0.807 -0.1877 -0.1710 0.9672 15 H(1) Bbb -0.0044 -2.354 -0.840 -0.785 0.9751 -0.1505 0.1627 Bcc 0.0089 4.773 1.703 1.592 0.1178 0.9737 0.1950 Baa -0.0026 0.191 0.068 0.064 -0.3416 0.9047 0.2546 16 O(17) Bbb -0.0017 0.123 0.044 0.041 -0.2195 -0.3402 0.9144 Bcc 0.0043 -0.314 -0.112 -0.105 0.9139 0.2564 0.3148 Baa -0.0013 0.092 0.033 0.031 -0.0265 -0.2143 0.9764 17 O(17) Bbb -0.0007 0.050 0.018 0.017 -0.2526 0.9465 0.2009 Bcc 0.0020 -0.141 -0.050 -0.047 0.9672 0.2414 0.0792 Baa -0.0006 -0.342 -0.122 -0.114 0.0053 -0.1639 0.9865 18 H(1) Bbb -0.0006 -0.332 -0.119 -0.111 -0.2594 0.9525 0.1597 Bcc 0.0013 0.674 0.240 0.225 0.9658 0.2567 0.0375 Baa -0.8566 61.981 22.116 20.675 0.3971 0.7942 -0.4599 19 O(17) Bbb -0.7566 54.751 19.536 18.263 0.3983 0.3023 0.8660 Bcc 1.6132 -116.732 -41.653 -38.938 0.8269 -0.5271 -0.1963 Baa -1.5336 110.967 39.596 37.015 0.5262 0.8485 -0.0559 20 O(17) Bbb -1.4965 108.285 38.639 36.120 0.1865 -0.0510 0.9811 Bcc 3.0301 -219.252 -78.235 -73.135 0.8297 -0.5267 -0.1851 --------------------------------------------------------------------------------- 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 0.001728917 0.003601026 0.001081583 2 6 -0.000540561 0.000568824 0.000083391 3 1 -0.001414141 0.001008546 -0.003602152 4 1 -0.003260212 0.000487096 0.002061271 5 6 0.002422486 0.004383826 0.002302905 6 1 0.000444503 -0.000510281 0.003038758 7 6 0.000073980 0.000351308 -0.000910687 8 1 -0.000920002 -0.000827632 -0.003614420 9 1 0.001291535 0.003347430 -0.000750285 10 6 -0.001606690 -0.003023091 -0.005012996 11 1 0.002787080 0.000432131 -0.002003922 12 6 -0.000136084 -0.000866471 0.000788651 13 1 -0.002058266 -0.001021255 0.002408692 14 1 -0.001460267 -0.002250800 -0.002936921 15 1 0.003201504 -0.002420036 0.001026167 16 8 0.006310504 -0.004452287 -0.013578731 17 8 -0.001608556 -0.002746932 0.018216919 18 1 -0.010317652 -0.000449165 -0.005687868 19 8 -0.006098481 -0.013551904 0.009107223 20 8 0.011160402 0.017939666 -0.002017578 ------------------------------------------------------------------- Cartesian Forces: Max 0.018216919 RMS 0.005309540 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021167513 RMS 0.003924168 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 --- 0.00297 0.00348 0.00416 0.00492 0.00507 Eigenvalues --- 0.00589 0.01128 0.03167 0.03662 0.04142 Eigenvalues --- 0.04735 0.04774 0.04927 0.05585 0.05590 Eigenvalues --- 0.05691 0.05813 0.07555 0.08132 0.08940 Eigenvalues --- 0.12637 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16428 0.17459 Eigenvalues --- 0.19374 0.19527 0.21997 0.25000 0.25000 Eigenvalues --- 0.28927 0.29274 0.29753 0.30299 0.33859 Eigenvalues --- 0.34000 0.34005 0.34096 0.34158 0.34187 Eigenvalues --- 0.34238 0.34248 0.34264 0.34307 0.34479 Eigenvalues --- 0.37016 0.39233 0.52580 0.61399 RFO step: Lambda=-3.79401341D-03 EMin= 2.97162172D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03978325 RMS(Int)= 0.00136970 Iteration 2 RMS(Cart)= 0.00128148 RMS(Int)= 0.00001335 Iteration 3 RMS(Cart)= 0.00000216 RMS(Int)= 0.00001328 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001328 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07169 -0.00409 0.00000 -0.01187 -0.01187 2.05982 R2 2.07331 -0.00395 0.00000 -0.01148 -0.01148 2.06183 R3 2.06815 -0.00384 0.00000 -0.01108 -0.01108 2.05707 R4 2.88459 -0.00665 0.00000 -0.02207 -0.02207 2.86252 R5 2.07322 -0.00306 0.00000 -0.00891 -0.00891 2.06432 R6 2.90156 -0.00741 0.00000 -0.02527 -0.02527 2.87629 R7 2.72609 -0.00948 0.00000 -0.02393 -0.02393 2.70215 R8 2.07568 -0.00379 0.00000 -0.01108 -0.01108 2.06460 R9 2.07064 -0.00365 0.00000 -0.01057 -0.01057 2.06007 R10 2.89435 -0.00758 0.00000 -0.02556 -0.02556 2.86880 R11 2.06914 -0.00342 0.00000 -0.00987 -0.00987 2.05926 R12 2.87372 -0.00661 0.00000 -0.02154 -0.02154 2.85218 R13 2.80316 -0.00960 0.00000 -0.02778 -0.02778 2.77537 R14 2.06530 -0.00323 0.00000 -0.00926 -0.00926 2.05603 R15 2.06887 -0.00393 0.00000 -0.01134 -0.01134 2.05753 R16 2.06931 -0.00412 0.00000 -0.01191 -0.01191 2.05740 R17 2.75822 -0.01756 0.00000 -0.04695 -0.04695 2.71127 R18 1.84048 -0.01177 0.00000 -0.02222 -0.02222 1.81826 R19 2.49850 -0.02117 0.00000 -0.03426 -0.03426 2.46424 A1 1.89244 0.00061 0.00000 0.00328 0.00327 1.89571 A2 1.88273 0.00066 0.00000 0.00469 0.00468 1.88742 A3 1.92394 -0.00059 0.00000 -0.00354 -0.00355 1.92039 A4 1.89967 0.00064 0.00000 0.00371 0.00370 1.90336 A5 1.93448 -0.00069 0.00000 -0.00457 -0.00457 1.92991 A6 1.92934 -0.00055 0.00000 -0.00312 -0.00312 1.92622 A7 1.92056 0.00032 0.00000 0.00242 0.00242 1.92298 A8 1.96556 -0.00036 0.00000 -0.00352 -0.00352 1.96204 A9 1.94742 -0.00037 0.00000 -0.00302 -0.00303 1.94439 A10 1.92759 -0.00017 0.00000 -0.00180 -0.00180 1.92579 A11 1.87747 0.00023 0.00000 0.00555 0.00555 1.88302 A12 1.82137 0.00035 0.00000 0.00062 0.00061 1.82199 A13 1.89978 0.00051 0.00000 -0.00098 -0.00101 1.89877 A14 1.89586 0.00090 0.00000 0.00471 0.00472 1.90058 A15 2.03333 -0.00277 0.00000 -0.01421 -0.01423 2.01910 A16 1.86042 -0.00019 0.00000 0.00583 0.00582 1.86623 A17 1.89302 0.00097 0.00000 0.00266 0.00261 1.89563 A18 1.87407 0.00076 0.00000 0.00371 0.00372 1.87778 A19 1.89897 0.00049 0.00000 0.00324 0.00326 1.90223 A20 2.04635 -0.00165 0.00000 -0.01162 -0.01164 2.03471 A21 1.90402 0.00008 0.00000 -0.00291 -0.00296 1.90106 A22 1.93609 0.00059 0.00000 0.00521 0.00521 1.94131 A23 1.83007 0.00010 0.00000 0.00823 0.00823 1.83829 A24 1.83510 0.00054 0.00000 -0.00028 -0.00034 1.83476 A25 1.94973 -0.00100 0.00000 -0.00676 -0.00678 1.94296 A26 1.91199 -0.00058 0.00000 -0.00360 -0.00361 1.90838 A27 1.92317 -0.00019 0.00000 -0.00042 -0.00042 1.92275 A28 1.87780 0.00063 0.00000 0.00245 0.00243 1.88022 A29 1.90328 0.00064 0.00000 0.00395 0.00395 1.90722 A30 1.89662 0.00056 0.00000 0.00478 0.00478 1.90140 A31 1.87676 -0.00270 0.00000 -0.01063 -0.01063 1.86613 A32 1.75081 -0.00081 0.00000 -0.00493 -0.00493 1.74588 A33 1.95760 -0.00379 0.00000 -0.01493 -0.01493 1.94267 D1 -1.00308 0.00012 0.00000 0.00263 0.00263 -1.00045 D2 1.15576 -0.00012 0.00000 -0.00044 -0.00044 1.15532 D3 -3.08577 -0.00016 0.00000 -0.00398 -0.00397 -3.08974 D4 -3.09839 0.00019 0.00000 0.00378 0.00379 -3.09460 D5 -0.93955 -0.00005 0.00000 0.00072 0.00072 -0.93883 D6 1.10211 -0.00009 0.00000 -0.00282 -0.00282 1.09929 D7 1.07686 0.00021 0.00000 0.00422 0.00422 1.08109 D8 -3.04748 -0.00002 0.00000 0.00116 0.00116 -3.04633 D9 -1.00583 -0.00006 0.00000 -0.00238 -0.00238 -1.00821 D10 1.39104 0.00013 0.00000 0.00408 0.00407 1.39510 D11 -0.62813 -0.00040 0.00000 -0.00486 -0.00487 -0.63300 D12 -2.74599 -0.00018 0.00000 -0.00354 -0.00353 -2.74953 D13 -2.73721 0.00017 0.00000 0.00334 0.00333 -2.73388 D14 1.52680 -0.00037 0.00000 -0.00560 -0.00560 1.52120 D15 -0.59106 -0.00015 0.00000 -0.00428 -0.00426 -0.59533 D16 -0.72417 0.00055 0.00000 0.00929 0.00928 -0.71488 D17 -2.74334 0.00002 0.00000 0.00035 0.00035 -2.74299 D18 1.42198 0.00024 0.00000 0.00167 0.00169 1.42367 D19 1.27833 0.00023 0.00000 0.00236 0.00236 1.28070 D20 -0.82972 -0.00010 0.00000 -0.00240 -0.00239 -0.83211 D21 -2.87764 -0.00018 0.00000 -0.00315 -0.00315 -2.88080 D22 3.12065 0.00040 0.00000 0.01833 0.01833 3.13897 D23 -0.94849 0.00032 0.00000 0.01904 0.01903 -0.92946 D24 1.13348 -0.00002 0.00000 0.00842 0.00843 1.14191 D25 -1.01289 -0.00014 0.00000 0.00890 0.00889 -1.00400 D26 1.20117 -0.00021 0.00000 0.00961 0.00959 1.21076 D27 -3.00006 -0.00056 0.00000 -0.00101 -0.00100 -3.00106 D28 0.99131 0.00050 0.00000 0.01893 0.01894 1.01024 D29 -3.07783 0.00043 0.00000 0.01964 0.01964 -3.05819 D30 -0.99586 0.00008 0.00000 0.00902 0.00904 -0.98682 D31 1.04294 -0.00016 0.00000 -0.00119 -0.00118 1.04176 D32 -1.03601 0.00006 0.00000 0.00235 0.00236 -1.03365 D33 -3.12174 -0.00015 0.00000 -0.00103 -0.00101 -3.12276 D34 -3.04443 -0.00032 0.00000 -0.00169 -0.00169 -3.04612 D35 1.15981 -0.00011 0.00000 0.00186 0.00185 1.16165 D36 -0.92593 -0.00032 0.00000 -0.00152 -0.00153 -0.92745 D37 -1.07532 0.00035 0.00000 0.01011 0.01011 -1.06521 D38 3.12892 0.00057 0.00000 0.01366 0.01365 -3.14062 D39 1.04319 0.00036 0.00000 0.01028 0.01027 1.05346 D40 1.21329 0.00049 0.00000 -0.01952 -0.01951 1.19377 D41 -0.81833 -0.00016 0.00000 -0.02617 -0.02617 -0.84449 D42 -2.86111 -0.00111 0.00000 -0.03553 -0.03554 -2.89665 D43 -2.14793 0.00106 0.00000 0.11915 0.11915 -2.02878 Item Value Threshold Converged? Maximum Force 0.021168 0.000450 NO RMS Force 0.003924 0.000300 NO Maximum Displacement 0.183938 0.001800 NO RMS Displacement 0.039846 0.001200 NO Predicted change in Energy=-1.951414D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.130352 -2.623479 -0.165927 2 6 0 1.719720 -1.758611 0.138652 3 1 0 2.019061 -1.890206 1.179576 4 1 0 2.610937 -1.719093 -0.485143 5 6 0 0.905178 -0.492002 -0.024993 6 1 0 0.568787 -0.391329 -1.059410 7 6 0 -0.282719 -0.439025 0.925155 8 1 0 0.068736 -0.125032 1.910817 9 1 0 -0.689234 -1.444168 1.038484 10 6 0 -1.421934 0.471793 0.504168 11 1 0 -2.209640 0.424948 1.255702 12 6 0 -1.059745 1.900787 0.180437 13 1 0 -0.343189 1.951922 -0.636685 14 1 0 -0.601119 2.363112 1.053018 15 1 0 -1.952649 2.462502 -0.088867 16 8 0 1.673781 0.668633 0.301872 17 8 0 2.601659 0.871501 -0.773478 18 1 0 3.432104 0.743405 -0.304704 19 8 0 -2.026143 -0.058255 -0.725040 20 8 0 -2.648466 -1.182019 -0.500694 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090009 0.000000 3 H 1.771403 1.091075 0.000000 4 H 1.764070 1.088553 1.775074 0.000000 5 C 2.147967 1.514779 2.155619 2.151070 0.000000 6 H 2.469041 2.151618 3.059899 2.502622 1.092389 7 C 2.821182 2.523818 2.732919 3.464211 1.522067 8 H 3.417913 2.921455 2.730260 3.839849 2.140482 9 H 2.480378 2.590682 2.748403 3.645292 2.140036 10 C 4.067419 3.870180 4.227961 4.694972 2.573784 11 H 4.740199 4.632020 4.821581 5.555665 3.490426 12 C 5.038400 4.595472 4.984872 5.198118 3.102992 13 H 4.829827 4.315646 4.862198 4.714464 2.811646 14 H 5.417556 4.817776 4.997207 5.417347 3.403339 15 H 5.947944 5.599630 6.027395 6.202345 4.111004 16 O 3.369295 2.433159 2.727130 2.683074 1.429917 17 O 3.840409 2.920151 3.432326 2.606607 2.301611 18 H 4.080837 3.064132 3.337018 2.602071 2.826627 19 O 4.105660 4.203411 4.831902 4.931373 3.044807 20 O 4.058244 4.452221 5.011052 5.286777 3.651138 6 7 8 9 10 6 H 0.000000 7 C 2.160055 0.000000 8 H 3.023775 1.092539 0.000000 9 H 2.663127 1.090142 1.753740 0.000000 10 C 2.674458 1.518101 2.134704 2.119728 0.000000 11 H 3.707520 2.137460 2.433650 2.419176 1.089715 12 C 3.072968 2.575479 2.893376 3.473074 1.509306 13 H 2.549749 2.856506 3.312580 3.802547 2.157780 14 H 3.663056 2.823066 2.715767 3.808327 2.133556 15 H 3.929878 3.497966 3.844485 4.257841 2.143892 16 O 2.048809 2.333084 2.407235 3.254285 3.108556 17 O 2.410200 3.594783 3.822854 4.413106 4.240453 18 H 3.171086 4.087860 4.120068 4.855415 4.928461 19 O 2.637499 2.430568 3.367599 2.611149 1.468664 20 O 3.359773 2.860393 3.783622 2.505270 2.291118 11 12 13 14 15 11 H 0.000000 12 C 2.157905 0.000000 13 H 3.065358 1.088005 0.000000 14 H 2.526836 1.088797 1.758039 0.000000 15 H 2.454697 1.088727 1.775150 1.772120 0.000000 16 O 4.006262 3.000852 2.568246 2.934392 4.064682 17 O 5.240761 3.921130 3.139769 3.977283 4.872545 18 H 5.862214 4.663861 3.977884 4.553432 5.656628 19 O 2.047070 2.364669 2.623157 3.324937 2.600834 20 O 2.420710 3.534355 3.892863 4.378767 3.733135 16 17 18 19 20 16 O 0.000000 17 O 1.434743 0.000000 18 H 1.861511 0.962183 0.000000 19 O 3.907986 4.720523 5.532793 0.000000 20 O 4.769785 5.644038 6.381144 1.304018 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 1.110005 -2.635440 -0.173600 2 6 0 1.706331 -1.775099 0.130256 3 1 0 2.005935 -1.908986 1.170812 4 1 0 2.597056 -1.742378 -0.494632 5 6 0 0.901280 -0.502308 -0.032387 6 1 0 0.564397 -0.399060 -1.066390 7 6 0 -0.285012 -0.440276 0.919218 8 1 0 0.070039 -0.128985 1.904449 9 1 0 -0.699047 -1.442288 1.033044 10 6 0 -1.417757 0.479215 0.499630 11 1 0 -2.204875 0.438375 1.252131 12 6 0 -1.045070 1.905406 0.175457 13 1 0 -0.329148 1.951079 -0.642544 14 1 0 -0.581858 2.364209 1.047475 15 1 0 -1.933990 2.473923 -0.092750 16 8 0 1.679119 0.652423 0.293535 17 8 0 2.607198 0.848215 -0.782952 18 1 0 3.437215 0.713780 -0.315199 19 8 0 -2.027503 -0.046193 -0.728836 20 8 0 -2.658109 -1.165177 -0.503727 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4167354 1.0143025 0.8267984 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 500.9054325057 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 500.8932381363 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.14D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-r004.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000323 -0.000118 0.001364 Ang= -0.16 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) = -497.865267343 A.U. after 17 cycles NFock= 17 Conv=0.40D-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 0.000333013 -0.000073587 0.000006817 2 6 0.000165333 -0.000627390 -0.000462300 3 1 -0.000056975 -0.000009629 0.000043483 4 1 0.000098434 -0.000574911 -0.000075551 5 6 -0.000298972 0.001956576 0.003282510 6 1 -0.000004960 -0.000083093 -0.000224117 7 6 -0.000295384 -0.001113131 0.000774556 8 1 0.000079144 -0.000262931 0.000001265 9 1 0.000004761 0.000206273 0.000285311 10 6 -0.000669914 0.000054858 -0.003310667 11 1 -0.000254476 0.000392297 -0.000012384 12 6 -0.000048456 0.001090827 0.001000058 13 1 -0.000316321 0.000262170 0.000036437 14 1 0.000110469 0.000293757 -0.000359107 15 1 0.000110497 0.000203512 -0.000056509 16 8 0.001928294 -0.001555812 -0.007038394 17 8 -0.000674412 0.000838709 0.006718602 18 1 0.000970619 0.000441045 -0.002343181 19 8 -0.002326979 -0.004276538 0.004323177 20 8 0.001146284 0.002836999 -0.002590004 ------------------------------------------------------------------- Cartesian Forces: Max 0.007038394 RMS 0.001822646 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006569147 RMS 0.001213885 Search for a local minimum. Step number 2 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.86D-03 DEPred=-1.95D-03 R= 9.55D-01 TightC=F SS= 1.41D+00 RLast= 1.70D-01 DXNew= 5.0454D-01 5.0881D-01 Trust test= 9.55D-01 RLast= 1.70D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00297 0.00348 0.00416 0.00491 0.00517 Eigenvalues --- 0.00591 0.01129 0.03252 0.03735 0.04159 Eigenvalues --- 0.04768 0.04888 0.04994 0.05631 0.05634 Eigenvalues --- 0.05726 0.05843 0.07518 0.08049 0.08793 Eigenvalues --- 0.12519 0.15654 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16177 0.16352 0.17289 Eigenvalues --- 0.19305 0.19455 0.22155 0.23873 0.25049 Eigenvalues --- 0.29054 0.29497 0.30056 0.31179 0.33876 Eigenvalues --- 0.33999 0.34013 0.34106 0.34162 0.34213 Eigenvalues --- 0.34242 0.34258 0.34296 0.34461 0.35444 Eigenvalues --- 0.37174 0.40710 0.52501 0.58505 RFO step: Lambda=-6.63912213D-04 EMin= 2.96877695D-03 Quartic linear search produced a step of -0.03709. Iteration 1 RMS(Cart)= 0.03792499 RMS(Int)= 0.00058291 Iteration 2 RMS(Cart)= 0.00068609 RMS(Int)= 0.00000965 Iteration 3 RMS(Cart)= 0.00000062 RMS(Int)= 0.00000965 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05982 -0.00012 0.00044 -0.00283 -0.00239 2.05743 R2 2.06183 0.00003 0.00043 -0.00232 -0.00190 2.05994 R3 2.05707 0.00010 0.00041 -0.00203 -0.00162 2.05545 R4 2.86252 0.00131 0.00082 -0.00038 0.00044 2.86295 R5 2.06432 0.00021 0.00033 -0.00128 -0.00095 2.06336 R6 2.87629 0.00196 0.00094 0.00122 0.00216 2.87844 R7 2.70215 0.00036 0.00089 -0.00412 -0.00323 2.69892 R8 2.06460 -0.00005 0.00041 -0.00246 -0.00205 2.06255 R9 2.06007 -0.00016 0.00039 -0.00267 -0.00227 2.05780 R10 2.86880 0.00247 0.00095 0.00276 0.00371 2.87250 R11 2.05926 0.00016 0.00037 -0.00162 -0.00126 2.05801 R12 2.85218 0.00159 0.00080 0.00052 0.00132 2.85349 R13 2.77537 -0.00044 0.00103 -0.00706 -0.00603 2.76934 R14 2.05603 -0.00022 0.00034 -0.00256 -0.00221 2.05382 R15 2.05753 -0.00012 0.00042 -0.00270 -0.00228 2.05525 R16 2.05740 0.00003 0.00044 -0.00241 -0.00197 2.05543 R17 2.71127 -0.00291 0.00174 -0.01736 -0.01561 2.69566 R18 1.81826 -0.00036 0.00082 -0.00530 -0.00447 1.81379 R19 2.46424 -0.00344 0.00127 -0.01253 -0.01126 2.45298 A1 1.89571 -0.00012 -0.00012 -0.00072 -0.00084 1.89487 A2 1.88742 -0.00053 -0.00017 -0.00230 -0.00247 1.88495 A3 1.92039 0.00029 0.00013 0.00057 0.00070 1.92110 A4 1.90336 -0.00017 -0.00014 0.00054 0.00041 1.90377 A5 1.92991 -0.00021 0.00017 -0.00217 -0.00200 1.92791 A6 1.92622 0.00072 0.00012 0.00400 0.00412 1.93034 A7 1.92298 0.00008 -0.00009 -0.00479 -0.00490 1.91808 A8 1.96204 -0.00062 0.00013 -0.00270 -0.00259 1.95945 A9 1.94439 -0.00039 0.00011 -0.00047 -0.00037 1.94403 A10 1.92579 -0.00011 0.00007 -0.00313 -0.00310 1.92269 A11 1.88302 -0.00020 -0.00021 0.00084 0.00063 1.88365 A12 1.82199 0.00129 -0.00002 0.01112 0.01110 1.83308 A13 1.89877 -0.00076 0.00004 -0.00223 -0.00222 1.89655 A14 1.90058 -0.00034 -0.00018 -0.00061 -0.00078 1.89979 A15 2.01910 0.00192 0.00053 0.00670 0.00722 2.02632 A16 1.86623 0.00015 -0.00022 -0.00283 -0.00304 1.86319 A17 1.89563 -0.00022 -0.00010 0.00282 0.00272 1.89835 A18 1.87778 -0.00086 -0.00014 -0.00456 -0.00469 1.87309 A19 1.90223 -0.00010 -0.00012 -0.00312 -0.00324 1.89899 A20 2.03471 0.00049 0.00043 0.00255 0.00294 2.03765 A21 1.90106 0.00013 0.00011 0.00520 0.00527 1.90633 A22 1.94131 -0.00055 -0.00019 -0.00730 -0.00749 1.93381 A23 1.83829 -0.00022 -0.00031 -0.00303 -0.00331 1.83498 A24 1.83476 0.00022 0.00001 0.00586 0.00584 1.84059 A25 1.94296 0.00020 0.00025 -0.00051 -0.00026 1.94269 A26 1.90838 0.00059 0.00013 0.00332 0.00345 1.91183 A27 1.92275 0.00016 0.00002 0.00059 0.00060 1.92335 A28 1.88022 -0.00034 -0.00009 -0.00100 -0.00109 1.87914 A29 1.90722 -0.00032 -0.00015 -0.00217 -0.00232 1.90491 A30 1.90140 -0.00031 -0.00018 -0.00025 -0.00043 1.90097 A31 1.86613 0.00657 0.00039 0.02298 0.02337 1.88950 A32 1.74588 0.00463 0.00018 0.02669 0.02687 1.77275 A33 1.94267 0.00508 0.00055 0.01638 0.01693 1.95960 D1 -1.00045 -0.00002 -0.00010 -0.00198 -0.00208 -1.00253 D2 1.15532 -0.00054 0.00002 -0.01151 -0.01149 1.14383 D3 -3.08974 0.00043 0.00015 0.00044 0.00059 -3.08916 D4 -3.09460 0.00008 -0.00014 -0.00007 -0.00021 -3.09481 D5 -0.93883 -0.00044 -0.00003 -0.00960 -0.00962 -0.94845 D6 1.09929 0.00053 0.00010 0.00236 0.00246 1.10175 D7 1.08109 -0.00004 -0.00016 -0.00196 -0.00212 1.07897 D8 -3.04633 -0.00056 -0.00004 -0.01149 -0.01152 -3.05785 D9 -1.00821 0.00041 0.00009 0.00047 0.00055 -1.00765 D10 1.39510 0.00001 -0.00015 0.04535 0.04520 1.44031 D11 -0.63300 0.00043 0.00018 0.05028 0.05046 -0.58254 D12 -2.74953 0.00048 0.00013 0.05207 0.05220 -2.69733 D13 -2.73388 -0.00041 -0.00012 0.03488 0.03476 -2.69911 D14 1.52120 0.00002 0.00021 0.03981 0.04002 1.56123 D15 -0.59533 0.00007 0.00016 0.04160 0.04176 -0.55356 D16 -0.71488 0.00000 -0.00034 0.04035 0.04000 -0.67488 D17 -2.74299 0.00042 -0.00001 0.04528 0.04526 -2.69773 D18 1.42367 0.00048 -0.00006 0.04707 0.04700 1.47067 D19 1.28070 -0.00002 -0.00009 -0.00190 -0.00200 1.27870 D20 -0.83211 0.00025 0.00009 0.00377 0.00387 -0.82824 D21 -2.88080 -0.00018 0.00012 0.00146 0.00158 -2.87921 D22 3.13897 0.00011 -0.00068 0.01286 0.01217 -3.13204 D23 -0.92946 -0.00035 -0.00071 0.00209 0.00137 -0.92809 D24 1.14191 0.00035 -0.00031 0.01534 0.01502 1.15693 D25 -1.00400 0.00030 -0.00033 0.01689 0.01656 -0.98743 D26 1.21076 -0.00016 -0.00036 0.00611 0.00576 1.21652 D27 -3.00106 0.00054 0.00004 0.01936 0.01942 -2.98164 D28 1.01024 -0.00009 -0.00070 0.01263 0.01193 1.02217 D29 -3.05819 -0.00055 -0.00073 0.00186 0.00112 -3.05707 D30 -0.98682 0.00016 -0.00034 0.01511 0.01478 -0.97204 D31 1.04176 0.00043 0.00004 0.02135 0.02140 1.06315 D32 -1.03365 0.00036 -0.00009 0.02077 0.02069 -1.01296 D33 -3.12276 0.00027 0.00004 0.01866 0.01870 -3.10406 D34 -3.04612 0.00021 0.00006 0.01257 0.01264 -3.03348 D35 1.16165 0.00013 -0.00007 0.01200 0.01194 1.17359 D36 -0.92745 0.00004 0.00006 0.00988 0.00994 -0.91751 D37 -1.06521 -0.00019 -0.00037 0.00881 0.00843 -1.05678 D38 -3.14062 -0.00027 -0.00051 0.00824 0.00773 -3.13289 D39 1.05346 -0.00035 -0.00038 0.00612 0.00573 1.05919 D40 1.19377 -0.00035 0.00072 -0.01550 -0.01479 1.17898 D41 -0.84449 -0.00018 0.00097 -0.01279 -0.01182 -0.85631 D42 -2.89665 0.00044 0.00132 -0.00582 -0.00448 -2.90113 D43 -2.02878 0.00006 -0.00442 0.04235 0.03793 -1.99085 Item Value Threshold Converged? Maximum Force 0.006569 0.000450 NO RMS Force 0.001214 0.000300 NO Maximum Displacement 0.105123 0.001800 NO RMS Displacement 0.037765 0.001200 NO Predicted change in Energy=-3.412039D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.094276 -2.605824 -0.202084 2 6 0 1.704583 -1.762646 0.117197 3 1 0 2.001719 -1.922043 1.153807 4 1 0 2.594485 -1.736165 -0.507668 5 6 0 0.920649 -0.473163 -0.016728 6 1 0 0.587166 -0.346472 -1.048693 7 6 0 -0.271239 -0.421251 0.930304 8 1 0 0.077182 -0.098163 1.912900 9 1 0 -0.667134 -1.428211 1.053130 10 6 0 -1.426161 0.470141 0.503498 11 1 0 -2.203309 0.426560 1.265189 12 6 0 -1.089407 1.902041 0.162368 13 1 0 -0.394653 1.956440 -0.671637 14 1 0 -0.615941 2.378126 1.017956 15 1 0 -1.993951 2.450573 -0.090557 16 8 0 1.718454 0.659676 0.329631 17 8 0 2.655490 0.884834 -0.722089 18 1 0 3.487732 0.699163 -0.281472 19 8 0 -2.042907 -0.084539 -0.704628 20 8 0 -2.641558 -1.213691 -0.477485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088745 0.000000 3 H 1.769025 1.090072 0.000000 4 H 1.760771 1.087696 1.773815 0.000000 5 C 2.147730 1.515010 2.153629 2.153583 0.000000 6 H 2.465477 2.147899 3.055224 2.500656 1.091885 7 C 2.814123 2.522767 2.732886 3.465419 1.523207 8 H 3.434531 2.939981 2.758007 3.857332 2.139048 9 H 2.462701 2.571548 2.716023 3.628923 2.139572 10 C 4.038812 3.864728 4.230343 4.696364 2.582242 11 H 4.714054 4.624081 4.817738 5.553307 3.494556 12 C 5.022165 4.608509 5.016137 5.220781 3.116728 13 H 4.821996 4.342886 4.910955 4.753647 2.839348 14 H 5.408613 4.831375 5.036075 5.437071 3.400225 15 H 5.925937 5.610127 6.052569 6.225471 4.128992 16 O 3.366869 2.431658 2.724844 2.684874 1.428209 17 O 3.859078 2.935604 3.438744 2.630462 2.313301 18 H 4.081406 3.065789 3.337511 2.603819 2.834494 19 O 4.056026 4.187496 4.815517 4.926669 3.067067 20 O 3.996289 4.420853 4.972212 5.262132 3.667423 6 7 8 9 10 6 H 0.000000 7 C 2.158444 0.000000 8 H 3.015423 1.091457 0.000000 9 H 2.676021 1.088939 1.749926 0.000000 10 C 2.670139 1.520062 2.137621 2.117064 0.000000 11 H 3.706532 2.136311 2.428065 2.417639 1.089051 12 C 3.055058 2.580080 2.902776 3.473090 1.510003 13 H 2.531708 2.869645 3.335244 3.808534 2.157322 14 H 3.625181 2.821881 2.722747 3.806844 2.135774 15 H 3.924749 3.501038 3.847010 4.255987 2.144154 16 O 2.047419 2.342667 2.403089 3.251731 3.155116 17 O 2.429145 3.605829 3.815379 4.420567 4.281811 18 H 3.177304 4.105313 4.133141 4.854874 4.981463 19 O 2.665385 2.434171 3.368444 2.605363 1.465474 20 O 3.391608 2.868491 3.788124 2.507419 2.296695 11 12 13 14 15 11 H 0.000000 12 C 2.152681 0.000000 13 H 3.059913 1.086834 0.000000 14 H 2.527740 1.087592 1.755423 0.000000 15 H 2.445099 1.087684 1.771885 1.770017 0.000000 16 O 4.038544 3.074985 2.673829 2.979306 4.143166 17 O 5.269460 3.980104 3.233304 3.994989 4.946480 18 H 5.903763 4.753327 4.099499 4.620342 5.757841 19 O 2.041355 2.367983 2.623629 3.326897 2.608884 20 O 2.432981 3.539261 3.890502 4.386412 3.741115 16 17 18 19 20 16 O 0.000000 17 O 1.426480 0.000000 18 H 1.872258 0.959815 0.000000 19 O 3.971321 4.797387 5.601894 0.000000 20 O 4.813589 5.702837 6.423832 1.298060 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 1.044243 -2.625233 -0.200652 2 6 0 1.669096 -1.789542 0.110063 3 1 0 1.966813 -1.945482 1.147032 4 1 0 2.557376 -1.782456 -0.517623 5 6 0 0.905719 -0.488631 -0.031860 6 1 0 0.571146 -0.364766 -1.063815 7 6 0 -0.282243 -0.409881 0.918248 8 1 0 0.074391 -0.084674 1.897192 9 1 0 -0.693999 -1.409284 1.050300 10 6 0 -1.423903 0.496686 0.487739 11 1 0 -2.199299 0.471764 1.252050 12 6 0 -1.065080 1.920182 0.134165 13 1 0 -0.372115 1.956680 -0.702301 14 1 0 -0.581334 2.395323 0.984510 15 1 0 -1.961406 2.481271 -0.120465 16 8 0 1.722815 0.633850 0.303060 17 8 0 2.660120 0.835421 -0.753195 18 1 0 3.490605 0.639799 -0.313570 19 8 0 -2.053270 -0.057520 -0.714079 20 8 0 -2.669408 -1.174980 -0.476136 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4274935 1.0003910 0.8139091 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 499.7495216143 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 = 499.7373429223 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.20D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-r004.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 0.004032 0.000225 0.003005 Ang= 0.58 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.865504935 A.U. after 16 cycles NFock= 16 Conv=0.51D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000258869 -0.000650699 -0.000234836 2 6 0.000064643 -0.000305941 -0.000090854 3 1 0.000295120 -0.000207247 0.000683582 4 1 0.000665029 -0.000147398 -0.000420857 5 6 0.000383022 0.000121671 -0.000385890 6 1 -0.000071365 0.000153088 -0.000887988 7 6 0.000134735 0.000236265 0.000181567 8 1 -0.000022164 0.000304098 0.000563013 9 1 -0.000130090 -0.000588522 0.000211836 10 6 -0.000363103 -0.000441019 0.000005478 11 1 -0.000485462 0.000023458 0.000803377 12 6 0.000225241 -0.000330859 0.000304624 13 1 0.000733189 0.000098263 -0.000796400 14 1 0.000299197 0.000177958 0.000497711 15 1 -0.000398817 0.000478146 -0.000357382 16 8 -0.000094386 0.001370101 -0.000400701 17 8 -0.002799096 0.000293776 -0.000372443 18 1 0.001671932 -0.000737875 0.001131189 19 8 0.000606781 0.001148106 -0.000668507 20 8 -0.000455535 -0.000995369 0.000233481 ------------------------------------------------------------------- Cartesian Forces: Max 0.002799096 RMS 0.000652960 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002112420 RMS 0.000575762 Search for a local minimum. Step number 3 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -2.38D-04 DEPred=-3.41D-04 R= 6.96D-01 TightC=F SS= 1.41D+00 RLast= 1.60D-01 DXNew= 8.4853D-01 4.8062D-01 Trust test= 6.96D-01 RLast= 1.60D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00342 0.00352 0.00416 0.00470 0.00508 Eigenvalues --- 0.00588 0.01129 0.03225 0.03749 0.04239 Eigenvalues --- 0.04751 0.04901 0.05031 0.05624 0.05634 Eigenvalues --- 0.05717 0.05809 0.07514 0.08046 0.08870 Eigenvalues --- 0.12637 0.14702 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16033 0.16045 0.16912 0.17460 Eigenvalues --- 0.19097 0.19844 0.21587 0.24979 0.26194 Eigenvalues --- 0.29034 0.29729 0.30207 0.30430 0.33876 Eigenvalues --- 0.34003 0.34044 0.34121 0.34174 0.34239 Eigenvalues --- 0.34257 0.34291 0.34361 0.34587 0.36354 Eigenvalues --- 0.37253 0.40639 0.54090 0.59232 RFO step: Lambda=-1.47648620D-04 EMin= 3.41567137D-03 Quartic linear search produced a step of -0.21751. Iteration 1 RMS(Cart)= 0.02946776 RMS(Int)= 0.00031589 Iteration 2 RMS(Cart)= 0.00044062 RMS(Int)= 0.00000365 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000365 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05743 0.00072 0.00052 0.00060 0.00112 2.05855 R2 2.05994 0.00076 0.00041 0.00092 0.00134 2.06127 R3 2.05545 0.00078 0.00035 0.00108 0.00143 2.05688 R4 2.86295 0.00151 -0.00009 0.00420 0.00411 2.86706 R5 2.06336 0.00088 0.00021 0.00160 0.00181 2.06517 R6 2.87844 0.00050 -0.00047 0.00242 0.00195 2.88039 R7 2.69892 0.00014 0.00070 -0.00107 -0.00036 2.69856 R8 2.06255 0.00059 0.00044 0.00047 0.00092 2.06347 R9 2.05780 0.00062 0.00049 0.00041 0.00091 2.05871 R10 2.87250 -0.00004 -0.00081 0.00170 0.00089 2.87339 R11 2.05801 0.00091 0.00027 0.00152 0.00179 2.05980 R12 2.85349 0.00068 -0.00029 0.00241 0.00212 2.85562 R13 2.76934 0.00024 0.00131 -0.00204 -0.00073 2.76861 R14 2.05382 0.00109 0.00048 0.00147 0.00195 2.05577 R15 2.05525 0.00060 0.00050 0.00038 0.00087 2.05612 R16 2.05543 0.00066 0.00043 0.00064 0.00107 2.05650 R17 2.69566 -0.00137 0.00340 -0.00964 -0.00625 2.68941 R18 1.81379 0.00211 0.00097 0.00118 0.00216 1.81594 R19 2.45298 0.00112 0.00245 -0.00351 -0.00106 2.45192 A1 1.89487 -0.00013 0.00018 -0.00081 -0.00063 1.89424 A2 1.88495 -0.00019 0.00054 -0.00223 -0.00170 1.88325 A3 1.92110 0.00017 -0.00015 0.00116 0.00101 1.92210 A4 1.90377 -0.00016 -0.00009 -0.00061 -0.00070 1.90307 A5 1.92791 0.00013 0.00044 -0.00019 0.00025 1.92816 A6 1.93034 0.00017 -0.00090 0.00256 0.00167 1.93200 A7 1.91808 -0.00037 0.00107 -0.00165 -0.00058 1.91750 A8 1.95945 0.00063 0.00056 0.00186 0.00243 1.96188 A9 1.94403 0.00081 0.00008 0.00365 0.00373 1.94776 A10 1.92269 0.00018 0.00067 -0.00020 0.00048 1.92317 A11 1.88365 -0.00004 -0.00014 -0.00251 -0.00265 1.88101 A12 1.83308 -0.00125 -0.00241 -0.00128 -0.00370 1.82938 A13 1.89655 0.00069 0.00048 -0.00078 -0.00031 1.89624 A14 1.89979 0.00046 0.00017 0.00357 0.00374 1.90353 A15 2.02632 -0.00171 -0.00157 -0.00316 -0.00474 2.02158 A16 1.86319 -0.00028 0.00066 -0.00066 0.00000 1.86319 A17 1.89835 0.00009 -0.00059 -0.00258 -0.00318 1.89517 A18 1.87309 0.00085 0.00102 0.00382 0.00485 1.87794 A19 1.89899 0.00038 0.00071 0.00102 0.00172 1.90071 A20 2.03765 -0.00134 -0.00064 -0.00570 -0.00634 2.03131 A21 1.90633 0.00044 -0.00115 0.00253 0.00138 1.90771 A22 1.93381 0.00049 0.00163 -0.00058 0.00104 1.93486 A23 1.83498 -0.00005 0.00072 0.00225 0.00296 1.83794 A24 1.84059 0.00018 -0.00127 0.00139 0.00012 1.84072 A25 1.94269 -0.00001 0.00006 -0.00039 -0.00033 1.94237 A26 1.91183 -0.00018 -0.00075 0.00067 -0.00008 1.91175 A27 1.92335 0.00037 -0.00013 0.00240 0.00227 1.92562 A28 1.87914 0.00000 0.00024 -0.00115 -0.00092 1.87822 A29 1.90491 -0.00019 0.00050 -0.00187 -0.00137 1.90354 A30 1.90097 -0.00001 0.00009 0.00027 0.00036 1.90133 A31 1.88950 -0.00094 -0.00508 0.00768 0.00260 1.89210 A32 1.77275 -0.00051 -0.00584 0.00963 0.00378 1.77653 A33 1.95960 -0.00012 -0.00368 0.00730 0.00362 1.96322 D1 -1.00253 -0.00004 0.00045 -0.00211 -0.00166 -1.00419 D2 1.14383 0.00036 0.00250 -0.00226 0.00024 1.14407 D3 -3.08916 -0.00026 -0.00013 -0.00023 -0.00035 -3.08951 D4 -3.09481 -0.00007 0.00005 -0.00173 -0.00168 -3.09649 D5 -0.94845 0.00033 0.00209 -0.00187 0.00022 -0.94824 D6 1.10175 -0.00030 -0.00053 0.00015 -0.00038 1.10137 D7 1.07897 -0.00007 0.00046 -0.00253 -0.00207 1.07690 D8 -3.05785 0.00033 0.00251 -0.00267 -0.00017 -3.05802 D9 -1.00765 -0.00029 -0.00012 -0.00065 -0.00077 -1.00842 D10 1.44031 0.00026 -0.00983 -0.02174 -0.03158 1.40873 D11 -0.58254 -0.00002 -0.01098 -0.02246 -0.03344 -0.61598 D12 -2.69733 -0.00030 -0.01135 -0.02806 -0.03941 -2.73674 D13 -2.69911 0.00036 -0.00756 -0.02270 -0.03026 -2.72938 D14 1.56123 0.00007 -0.00871 -0.02342 -0.03213 1.52910 D15 -0.55356 -0.00021 -0.00908 -0.02902 -0.03810 -0.59166 D16 -0.67488 -0.00028 -0.00870 -0.02641 -0.03511 -0.70999 D17 -2.69773 -0.00057 -0.00984 -0.02713 -0.03698 -2.73470 D18 1.47067 -0.00084 -0.01022 -0.03273 -0.04295 1.42772 D19 1.27870 -0.00014 0.00043 -0.00128 -0.00084 1.27786 D20 -0.82824 -0.00015 -0.00084 0.00016 -0.00068 -0.82892 D21 -2.87921 0.00029 -0.00034 0.00221 0.00186 -2.87735 D22 -3.13204 0.00026 -0.00265 0.01027 0.00762 -3.12442 D23 -0.92809 0.00021 -0.00030 0.00585 0.00555 -0.92254 D24 1.15693 -0.00012 -0.00327 0.00572 0.00245 1.15938 D25 -0.98743 0.00001 -0.00360 0.00489 0.00130 -0.98614 D26 1.21652 -0.00004 -0.00125 0.00047 -0.00078 1.21574 D27 -2.98164 -0.00038 -0.00422 0.00034 -0.00388 -2.98552 D28 1.02217 0.00016 -0.00259 0.00481 0.00222 1.02439 D29 -3.05707 0.00012 -0.00024 0.00038 0.00014 -3.05693 D30 -0.97204 -0.00022 -0.00321 0.00026 -0.00296 -0.97500 D31 1.06315 -0.00009 -0.00465 0.00073 -0.00393 1.05923 D32 -1.01296 0.00003 -0.00450 0.00197 -0.00253 -1.01549 D33 -3.10406 -0.00007 -0.00407 -0.00027 -0.00433 -3.10839 D34 -3.03348 -0.00022 -0.00275 -0.00306 -0.00581 -3.03929 D35 1.17359 -0.00010 -0.00260 -0.00182 -0.00441 1.16918 D36 -0.91751 -0.00020 -0.00216 -0.00405 -0.00622 -0.92373 D37 -1.05678 0.00006 -0.00183 0.00003 -0.00181 -1.05858 D38 -3.13289 0.00017 -0.00168 0.00127 -0.00041 -3.13330 D39 1.05919 0.00007 -0.00125 -0.00097 -0.00221 1.05698 D40 1.17898 0.00059 0.00322 -0.00632 -0.00309 1.17589 D41 -0.85631 -0.00004 0.00257 -0.00989 -0.00732 -0.86364 D42 -2.90113 -0.00066 0.00098 -0.01086 -0.00989 -2.91103 D43 -1.99085 0.00051 -0.00825 0.08835 0.08010 -1.91075 Item Value Threshold Converged? Maximum Force 0.002112 0.000450 NO RMS Force 0.000576 0.000300 NO Maximum Displacement 0.078598 0.001800 NO RMS Displacement 0.029617 0.001200 NO Predicted change in Energy=-9.067341D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.131169 -2.616029 -0.171635 2 6 0 1.723233 -1.754509 0.134803 3 1 0 2.023205 -1.892093 1.174460 4 1 0 2.613721 -1.721105 -0.490213 5 6 0 0.911831 -0.481847 -0.019475 6 1 0 0.577949 -0.377532 -1.054824 7 6 0 -0.283102 -0.436459 0.925709 8 1 0 0.063653 -0.121163 1.911959 9 1 0 -0.684212 -1.442791 1.040774 10 6 0 -1.428618 0.469388 0.502316 11 1 0 -2.209253 0.430042 1.262028 12 6 0 -1.067884 1.899873 0.175070 13 1 0 -0.364742 1.950259 -0.653487 14 1 0 -0.593276 2.361992 1.038236 15 1 0 -1.961209 2.465755 -0.081911 16 8 0 1.681441 0.675305 0.309052 17 8 0 2.614047 0.907679 -0.740554 18 1 0 3.446140 0.678143 -0.318215 19 8 0 -2.045341 -0.066039 -0.714010 20 8 0 -2.653276 -1.193483 -0.507144 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089340 0.000000 3 H 1.769684 1.090779 0.000000 4 H 1.760778 1.088453 1.774566 0.000000 5 C 2.150812 1.517183 2.156253 2.157262 0.000000 6 H 2.469199 2.150105 3.058164 2.503665 1.092843 7 C 2.820435 2.527483 2.738576 3.470841 1.524237 8 H 3.421302 2.929216 2.742251 3.851375 2.140079 9 H 2.478313 2.591090 2.747699 3.646607 2.143571 10 C 4.065282 3.874913 4.235971 4.703602 2.579693 11 H 4.742611 4.637601 4.828424 5.564068 3.494990 12 C 5.034820 4.598528 4.993257 5.206563 3.103177 13 H 4.829173 4.325083 4.879278 4.730413 2.818998 14 H 5.405385 4.809156 4.996175 5.412269 3.386963 15 H 5.949402 5.606488 6.036958 6.215021 4.116627 16 O 3.371459 2.436412 2.730800 2.692722 1.428016 17 O 3.865114 2.940585 3.443123 2.640676 2.312634 18 H 4.028914 3.015200 3.295290 2.545367 2.803131 19 O 4.109360 4.215871 4.842919 4.949362 3.065965 20 O 4.056874 4.458775 5.018497 5.293385 3.668001 6 7 8 9 10 6 H 0.000000 7 C 2.160415 0.000000 8 H 3.021924 1.091943 0.000000 9 H 2.668212 1.089420 1.750705 0.000000 10 C 2.677362 1.520535 2.136052 2.121440 0.000000 11 H 3.713283 2.138689 2.427414 2.425326 1.090000 12 C 3.067243 2.576390 2.895125 3.474198 1.511127 13 H 2.543295 2.863031 3.325030 3.805966 2.158864 14 H 3.641107 2.817835 2.713117 3.805870 2.137043 15 H 3.934230 3.500598 3.842881 4.262380 2.147198 16 O 2.046049 2.340024 2.412656 3.258537 3.122854 17 O 2.428215 3.602306 3.820844 4.424517 4.252054 18 H 3.143814 4.086188 4.129623 4.837874 4.947739 19 O 2.663613 2.435442 3.368473 2.612927 1.465087 20 O 3.377357 2.871215 3.792576 2.517025 2.298681 11 12 13 14 15 11 H 0.000000 12 C 2.155134 0.000000 13 H 3.063083 1.087867 0.000000 14 H 2.528615 1.088054 1.756041 0.000000 15 H 2.451902 1.088252 1.772327 1.771084 0.000000 16 O 4.013205 3.012691 2.595930 2.924202 4.077679 17 O 5.244300 3.921662 3.157172 3.945382 4.877948 18 H 5.877260 4.702379 4.031564 4.581723 5.700073 19 O 2.043939 2.368691 2.625554 3.327791 2.610863 20 O 2.441917 3.542278 3.891261 4.390125 3.748307 16 17 18 19 20 16 O 0.000000 17 O 1.423174 0.000000 18 H 1.872868 0.960956 0.000000 19 O 3.935118 4.760118 5.555792 0.000000 20 O 4.790439 5.675742 6.382911 1.297501 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 1.092065 -2.639495 -0.181074 2 6 0 1.698238 -1.786147 0.120610 3 1 0 2.001019 -1.925825 1.159173 4 1 0 2.586178 -1.767326 -0.508625 5 6 0 0.905031 -0.501965 -0.032825 6 1 0 0.567871 -0.395041 -1.066844 7 6 0 -0.284650 -0.436778 0.917811 8 1 0 0.071356 -0.124439 1.901703 9 1 0 -0.700055 -1.436804 1.037069 10 6 0 -1.418619 0.484972 0.497670 11 1 0 -2.196175 0.458887 1.261100 12 6 0 -1.038309 1.909224 0.165442 13 1 0 -0.338395 1.947341 -0.666498 14 1 0 -0.552871 2.366201 1.025317 15 1 0 -1.924364 2.487688 -0.088680 16 8 0 1.693204 0.644404 0.289437 17 8 0 2.624207 0.860597 -0.765038 18 1 0 3.454788 0.619718 -0.346052 19 8 0 -2.048896 -0.043994 -0.714528 20 8 0 -2.672460 -1.161850 -0.502227 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4183556 1.0074203 0.8198954 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 500.3410540936 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 500.3288282315 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.20D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-r004.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 -0.004218 -0.000753 -0.001105 Ang= -0.51 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.865568380 A.U. after 15 cycles NFock= 15 Conv=0.46D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000130788 -0.000194049 -0.000141907 2 6 -0.000224232 0.000343318 0.000379191 3 1 0.000177899 -0.000101834 0.000259969 4 1 0.000264231 -0.000083310 -0.000271037 5 6 -0.000484883 -0.000261097 -0.000607314 6 1 -0.000111500 -0.000119387 -0.000246796 7 6 0.000447979 0.000103455 0.000093963 8 1 0.000045062 0.000110616 0.000328890 9 1 0.000012711 -0.000328060 -0.000140017 10 6 -0.000148303 -0.000213977 0.000236168 11 1 -0.000162125 -0.000076337 0.000234140 12 6 -0.000222548 0.000015068 -0.000393369 13 1 0.000048933 0.000070288 -0.000114000 14 1 0.000104908 0.000027549 0.000201886 15 1 -0.000328567 0.000130471 -0.000045034 16 8 0.000471785 0.000102064 0.000720189 17 8 -0.000944463 0.000252276 -0.000779415 18 1 0.000939827 -0.000278183 0.000616806 19 8 0.000763447 0.001811191 -0.001092975 20 8 -0.000519373 -0.001310063 0.000760661 ------------------------------------------------------------------- Cartesian Forces: Max 0.001811191 RMS 0.000479055 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001502978 RMS 0.000326157 Search for a local minimum. Step number 4 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -6.34D-05 DEPred=-9.07D-05 R= 7.00D-01 TightC=F SS= 1.41D+00 RLast= 1.37D-01 DXNew= 8.4853D-01 4.1000D-01 Trust test= 7.00D-01 RLast= 1.37D-01 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00348 0.00367 0.00411 0.00470 0.00528 Eigenvalues --- 0.00589 0.01129 0.03423 0.03784 0.04221 Eigenvalues --- 0.04754 0.04989 0.05168 0.05612 0.05627 Eigenvalues --- 0.05710 0.05818 0.07601 0.08003 0.08836 Eigenvalues --- 0.12563 0.15321 0.16000 0.16000 0.16000 Eigenvalues --- 0.16011 0.16023 0.16112 0.16877 0.17362 Eigenvalues --- 0.19596 0.20501 0.23009 0.25619 0.27257 Eigenvalues --- 0.28919 0.29325 0.30214 0.30948 0.33880 Eigenvalues --- 0.34006 0.34031 0.34115 0.34173 0.34250 Eigenvalues --- 0.34255 0.34288 0.34366 0.34625 0.35100 Eigenvalues --- 0.36946 0.40355 0.52959 0.60036 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-1.81050334D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.75556 0.24444 Iteration 1 RMS(Cart)= 0.01273937 RMS(Int)= 0.00004520 Iteration 2 RMS(Cart)= 0.00006984 RMS(Int)= 0.00000087 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000087 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05855 0.00026 -0.00027 0.00111 0.00083 2.05939 R2 2.06127 0.00031 -0.00033 0.00124 0.00091 2.06219 R3 2.05688 0.00037 -0.00035 0.00137 0.00102 2.05790 R4 2.86706 0.00010 -0.00100 0.00178 0.00078 2.86784 R5 2.06517 0.00026 -0.00044 0.00125 0.00080 2.06598 R6 2.88039 0.00002 -0.00048 0.00076 0.00028 2.88067 R7 2.69856 0.00044 0.00009 0.00090 0.00099 2.69955 R8 2.06347 0.00034 -0.00022 0.00117 0.00094 2.06442 R9 2.05871 0.00028 -0.00022 0.00105 0.00083 2.05954 R10 2.87339 0.00068 -0.00022 0.00176 0.00154 2.87494 R11 2.05980 0.00028 -0.00044 0.00131 0.00087 2.06067 R12 2.85562 0.00021 -0.00052 0.00125 0.00073 2.85635 R13 2.76861 -0.00001 0.00018 0.00018 0.00036 2.76898 R14 2.05577 0.00012 -0.00048 0.00110 0.00063 2.05640 R15 2.05612 0.00022 -0.00021 0.00092 0.00070 2.05683 R16 2.05650 0.00035 -0.00026 0.00122 0.00096 2.05746 R17 2.68941 0.00011 0.00153 -0.00095 0.00058 2.68999 R18 1.81594 0.00115 -0.00053 0.00258 0.00205 1.81800 R19 2.45192 0.00150 0.00026 0.00203 0.00229 2.45421 A1 1.89424 -0.00001 0.00015 -0.00003 0.00013 1.89437 A2 1.88325 -0.00007 0.00041 -0.00124 -0.00083 1.88242 A3 1.92210 -0.00007 -0.00025 -0.00008 -0.00032 1.92178 A4 1.90307 -0.00007 0.00017 -0.00035 -0.00018 1.90289 A5 1.92816 0.00017 -0.00006 0.00118 0.00112 1.92927 A6 1.93200 0.00004 -0.00041 0.00045 0.00004 1.93205 A7 1.91750 0.00002 0.00014 -0.00005 0.00009 1.91759 A8 1.96188 -0.00016 -0.00059 -0.00035 -0.00095 1.96093 A9 1.94776 -0.00022 -0.00091 -0.00024 -0.00116 1.94661 A10 1.92317 0.00006 -0.00012 0.00106 0.00095 1.92412 A11 1.88101 0.00019 0.00065 0.00164 0.00229 1.88330 A12 1.82938 0.00013 0.00090 -0.00203 -0.00112 1.82826 A13 1.89624 -0.00010 0.00008 0.00135 0.00143 1.89767 A14 1.90353 -0.00039 -0.00091 -0.00165 -0.00256 1.90097 A15 2.02158 0.00071 0.00116 0.00021 0.00137 2.02295 A16 1.86319 0.00014 0.00000 0.00016 0.00016 1.86335 A17 1.89517 -0.00015 0.00078 -0.00006 0.00071 1.89588 A18 1.87794 -0.00023 -0.00119 -0.00001 -0.00120 1.87674 A19 1.90071 -0.00036 -0.00042 -0.00054 -0.00096 1.89975 A20 2.03131 0.00090 0.00155 0.00094 0.00248 2.03380 A21 1.90771 -0.00018 -0.00034 -0.00034 -0.00068 1.90704 A22 1.93486 -0.00018 -0.00026 0.00044 0.00018 1.93504 A23 1.83794 0.00021 -0.00072 0.00116 0.00044 1.83838 A24 1.84072 -0.00044 -0.00003 -0.00164 -0.00167 1.83904 A25 1.94237 0.00013 0.00008 0.00058 0.00066 1.94302 A26 1.91175 -0.00010 0.00002 -0.00066 -0.00064 1.91111 A27 1.92562 -0.00011 -0.00055 0.00028 -0.00028 1.92534 A28 1.87822 0.00001 0.00022 -0.00012 0.00010 1.87832 A29 1.90354 0.00000 0.00033 -0.00031 0.00002 1.90356 A30 1.90133 0.00007 -0.00009 0.00023 0.00014 1.90148 A31 1.89210 -0.00020 -0.00063 -0.00083 -0.00147 1.89063 A32 1.77653 -0.00022 -0.00093 -0.00101 -0.00194 1.77460 A33 1.96322 -0.00135 -0.00088 -0.00314 -0.00402 1.95920 D1 -1.00419 0.00007 0.00040 -0.00218 -0.00177 -1.00596 D2 1.14407 0.00005 -0.00006 -0.00109 -0.00115 1.14292 D3 -3.08951 -0.00004 0.00009 -0.00405 -0.00396 -3.09347 D4 -3.09649 0.00003 0.00041 -0.00284 -0.00243 -3.09893 D5 -0.94824 0.00001 -0.00005 -0.00176 -0.00181 -0.95004 D6 1.10137 -0.00008 0.00009 -0.00471 -0.00462 1.09674 D7 1.07690 -0.00003 0.00051 -0.00348 -0.00298 1.07393 D8 -3.05802 -0.00005 0.00004 -0.00239 -0.00235 -3.06038 D9 -1.00842 -0.00013 0.00019 -0.00535 -0.00517 -1.01359 D10 1.40873 -0.00010 0.00772 0.00529 0.01301 1.42174 D11 -0.61598 0.00001 0.00817 0.00526 0.01343 -0.60255 D12 -2.73674 0.00012 0.00963 0.00641 0.01605 -2.72069 D13 -2.72938 -0.00014 0.00740 0.00575 0.01315 -2.71623 D14 1.52910 -0.00003 0.00785 0.00572 0.01358 1.54268 D15 -0.59166 0.00008 0.00931 0.00688 0.01619 -0.57547 D16 -0.70999 0.00018 0.00858 0.00708 0.01566 -0.69433 D17 -2.73470 0.00029 0.00904 0.00705 0.01609 -2.71861 D18 1.42772 0.00040 0.01050 0.00821 0.01871 1.44643 D19 1.27786 0.00007 0.00020 0.00008 0.00028 1.27814 D20 -0.82892 0.00005 0.00017 -0.00079 -0.00062 -0.82954 D21 -2.87735 -0.00017 -0.00046 -0.00176 -0.00221 -2.87956 D22 -3.12442 -0.00022 -0.00186 -0.00276 -0.00462 -3.12904 D23 -0.92254 -0.00008 -0.00136 -0.00189 -0.00325 -0.92579 D24 1.15938 -0.00018 -0.00060 -0.00366 -0.00426 1.15512 D25 -0.98614 0.00002 -0.00032 -0.00089 -0.00120 -0.98734 D26 1.21574 0.00017 0.00019 -0.00002 0.00017 1.21591 D27 -2.98552 0.00006 0.00095 -0.00179 -0.00085 -2.98637 D28 1.02439 -0.00002 -0.00054 -0.00074 -0.00128 1.02310 D29 -3.05693 0.00013 -0.00003 0.00013 0.00009 -3.05683 D30 -0.97500 0.00002 0.00072 -0.00165 -0.00093 -0.97593 D31 1.05923 0.00000 0.00096 0.00023 0.00119 1.06042 D32 -1.01549 -0.00003 0.00062 0.00045 0.00107 -1.01442 D33 -3.10839 0.00001 0.00106 0.00041 0.00147 -3.10692 D34 -3.03929 0.00007 0.00142 0.00063 0.00205 -3.03724 D35 1.16918 0.00004 0.00108 0.00085 0.00193 1.17111 D36 -0.92373 0.00009 0.00152 0.00081 0.00233 -0.92139 D37 -1.05858 0.00000 0.00044 0.00132 0.00176 -1.05683 D38 -3.13330 -0.00003 0.00010 0.00153 0.00164 -3.13167 D39 1.05698 0.00002 0.00054 0.00150 0.00204 1.05902 D40 1.17589 -0.00040 0.00076 -0.00651 -0.00576 1.17013 D41 -0.86364 -0.00001 0.00179 -0.00634 -0.00455 -0.86818 D42 -2.91103 0.00030 0.00242 -0.00662 -0.00420 -2.91523 D43 -1.91075 -0.00004 -0.01958 0.02470 0.00513 -1.90562 Item Value Threshold Converged? Maximum Force 0.001503 0.000450 NO RMS Force 0.000326 0.000300 NO Maximum Displacement 0.036575 0.001800 NO RMS Displacement 0.012745 0.001200 NO Predicted change in Energy=-2.139861D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.117944 -2.611716 -0.182764 2 6 0 1.717568 -1.756134 0.127157 3 1 0 2.019858 -1.902161 1.165498 4 1 0 2.606841 -1.726644 -0.500720 5 6 0 0.915192 -0.476303 -0.018840 6 1 0 0.581367 -0.363024 -1.053714 7 6 0 -0.278142 -0.428934 0.928504 8 1 0 0.068736 -0.109372 1.913890 9 1 0 -0.675591 -1.436818 1.046813 10 6 0 -1.429094 0.470509 0.503276 11 1 0 -2.209058 0.428030 1.264166 12 6 0 -1.079145 1.902751 0.170260 13 1 0 -0.378519 1.956032 -0.660679 14 1 0 -0.605317 2.370573 1.031249 15 1 0 -1.977727 2.461666 -0.085798 16 8 0 1.694125 0.672370 0.319607 17 8 0 2.629110 0.903763 -0.728511 18 1 0 3.458540 0.658788 -0.307135 19 8 0 -2.043087 -0.071804 -0.711612 20 8 0 -2.638126 -1.206189 -0.497710 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089781 0.000000 3 H 1.770516 1.091263 0.000000 4 H 1.761040 1.088992 1.775285 0.000000 5 C 2.151272 1.517594 2.157780 2.158063 0.000000 6 H 2.470443 2.150852 3.059919 2.503559 1.093268 7 C 2.819310 2.527148 2.739957 3.471290 1.524385 8 H 3.429070 2.936475 2.753372 3.858482 2.141628 9 H 2.471641 2.583590 2.737896 3.640496 2.142147 10 C 4.056867 3.873098 4.238322 4.703643 2.581615 11 H 4.733140 4.634842 4.829416 5.563302 3.496407 12 C 5.033115 4.605530 5.007163 5.216245 3.110151 13 H 4.830335 4.335256 4.896202 4.743423 2.828763 14 H 5.409867 4.821088 5.016555 5.426977 3.394015 15 H 5.944055 5.611630 6.048918 6.223533 4.123727 16 O 3.371881 2.436230 2.729440 2.694671 1.428542 17 O 3.865237 2.939069 3.439720 2.640346 2.312084 18 H 4.023687 3.008561 3.285866 2.540306 2.800030 19 O 4.089371 4.205119 4.835418 4.940121 3.065121 20 O 4.022780 4.434521 4.994742 5.270727 3.658978 6 7 8 9 10 6 H 0.000000 7 C 2.161548 0.000000 8 H 3.022218 1.092441 0.000000 9 H 2.673049 1.089859 1.751559 0.000000 10 C 2.675995 1.521351 2.137660 2.121579 0.000000 11 H 3.712790 2.139041 2.428845 2.424134 1.090460 12 C 3.064172 2.579399 2.899399 3.476194 1.511516 13 H 2.540449 2.867690 3.330816 3.809884 2.159925 14 H 3.637010 2.820432 2.717265 3.808071 2.137196 15 H 3.932518 3.503279 3.846687 4.263396 2.147722 16 O 2.048483 2.339543 2.407228 3.254697 3.135120 17 O 2.429765 3.601929 3.816312 4.421667 4.263101 18 H 3.143184 4.083226 4.124777 4.828641 4.957941 19 O 2.662631 2.435684 3.369639 2.612540 1.465279 20 O 3.374197 2.864915 3.787601 2.508044 2.296747 11 12 13 14 15 11 H 0.000000 12 C 2.155954 0.000000 13 H 3.064424 1.088198 0.000000 14 H 2.529764 1.088426 1.756674 0.000000 15 H 2.451855 1.088761 1.773025 1.771891 0.000000 16 O 4.023274 3.037626 2.627662 2.945805 4.104684 17 O 5.254042 3.944227 3.187115 3.963560 4.905414 18 H 5.885907 4.729264 4.065815 4.608298 5.731697 19 O 2.044769 2.367646 2.624024 3.327153 2.610437 20 O 2.441102 3.541485 3.889990 4.388992 3.749528 16 17 18 19 20 16 O 0.000000 17 O 1.423479 0.000000 18 H 1.872471 0.962042 0.000000 19 O 3.947653 4.772991 5.564644 0.000000 20 O 4.792222 5.678815 6.378385 1.298713 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 1.074932 -2.634390 -0.185088 2 6 0 1.688634 -1.786026 0.117021 3 1 0 1.993461 -1.930405 1.154850 4 1 0 2.575367 -1.773510 -0.515002 5 6 0 0.904735 -0.495259 -0.033025 6 1 0 0.567905 -0.383134 -1.067051 7 6 0 -0.283418 -0.424505 0.919360 8 1 0 0.072679 -0.104332 1.901253 9 1 0 -0.695278 -1.425635 1.045472 10 6 0 -1.422789 0.489469 0.493927 11 1 0 -2.199812 0.463122 1.258548 12 6 0 -1.053089 1.914342 0.150790 13 1 0 -0.355554 1.952258 -0.683585 14 1 0 -0.568420 2.380127 1.006835 15 1 0 -1.944414 2.485068 -0.104573 16 8 0 1.702216 0.643652 0.295054 17 8 0 2.635739 0.854881 -0.758611 18 1 0 3.463349 0.600062 -0.339501 19 8 0 -2.050333 -0.050800 -0.714931 20 8 0 -2.661205 -1.174903 -0.491587 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4176509 1.0065616 0.8183301 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 500.0929283413 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 500.0807072305 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.22D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-r004.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.002104 0.000420 -0.000308 Ang= 0.25 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.865586458 A.U. after 15 cycles NFock= 15 Conv=0.23D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000007892 0.000017337 -0.000034199 2 6 -0.000064467 0.000135795 0.000100323 3 1 -0.000000355 0.000019036 -0.000030646 4 1 0.000012310 -0.000067673 -0.000054562 5 6 -0.000307525 -0.000101399 0.000046803 6 1 0.000084448 0.000007524 0.000073085 7 6 0.000018352 -0.000120302 0.000104962 8 1 -0.000002956 0.000040093 -0.000070280 9 1 -0.000057789 0.000045407 0.000015395 10 6 0.000082299 -0.000051171 0.000007120 11 1 0.000039095 0.000004605 -0.000028260 12 6 0.000063700 -0.000023225 0.000056488 13 1 0.000003589 -0.000033580 -0.000014768 14 1 0.000008045 0.000005197 0.000012556 15 1 0.000009360 -0.000037030 -0.000003296 16 8 -0.000053832 0.000054171 -0.000125806 17 8 0.000099194 0.000051864 0.000075977 18 1 0.000138952 0.000067220 -0.000062028 19 8 0.000225272 0.000509750 -0.000132440 20 8 -0.000305586 -0.000523620 0.000063577 ------------------------------------------------------------------- Cartesian Forces: Max 0.000523620 RMS 0.000128506 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000607559 RMS 0.000103908 Search for a local minimum. Step number 5 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.81D-05 DEPred=-2.14D-05 R= 8.45D-01 TightC=F SS= 1.41D+00 RLast= 4.94D-02 DXNew= 8.4853D-01 1.4813D-01 Trust test= 8.45D-01 RLast= 4.94D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00348 0.00401 0.00405 0.00497 0.00563 Eigenvalues --- 0.00589 0.01127 0.03477 0.03774 0.04226 Eigenvalues --- 0.04763 0.04917 0.05248 0.05588 0.05627 Eigenvalues --- 0.05684 0.05824 0.07572 0.08025 0.08864 Eigenvalues --- 0.12584 0.15188 0.15980 0.16000 0.16000 Eigenvalues --- 0.16011 0.16056 0.16171 0.16927 0.17256 Eigenvalues --- 0.19709 0.20510 0.23036 0.25736 0.27240 Eigenvalues --- 0.29181 0.30093 0.30621 0.32577 0.33922 Eigenvalues --- 0.33956 0.34040 0.34122 0.34174 0.34208 Eigenvalues --- 0.34256 0.34268 0.34580 0.35024 0.35645 Eigenvalues --- 0.37659 0.41053 0.51091 0.57920 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-1.84919642D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.85004 0.11341 0.03655 Iteration 1 RMS(Cart)= 0.00386643 RMS(Int)= 0.00002813 Iteration 2 RMS(Cart)= 0.00002676 RMS(Int)= 0.00000006 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05939 -0.00001 -0.00017 0.00025 0.00009 2.05947 R2 2.06219 -0.00003 -0.00019 0.00022 0.00004 2.06222 R3 2.05790 0.00004 -0.00021 0.00043 0.00023 2.05812 R4 2.86784 -0.00011 -0.00027 -0.00001 -0.00027 2.86756 R5 2.06598 -0.00009 -0.00019 0.00006 -0.00013 2.06585 R6 2.88067 -0.00006 -0.00011 -0.00011 -0.00022 2.88045 R7 2.69955 0.00021 -0.00014 0.00069 0.00055 2.70010 R8 2.06442 -0.00005 -0.00017 0.00017 -0.00001 2.06441 R9 2.05954 -0.00002 -0.00016 0.00022 0.00006 2.05960 R10 2.87494 -0.00017 -0.00026 -0.00008 -0.00034 2.87459 R11 2.06067 -0.00005 -0.00020 0.00019 -0.00001 2.06066 R12 2.85635 -0.00008 -0.00019 0.00002 -0.00016 2.85619 R13 2.76898 0.00009 -0.00003 0.00027 0.00024 2.76921 R14 2.05640 0.00001 -0.00017 0.00027 0.00010 2.05650 R15 2.05683 0.00002 -0.00014 0.00026 0.00013 2.05695 R16 2.05746 -0.00003 -0.00018 0.00024 0.00006 2.05752 R17 2.68999 0.00017 0.00014 0.00028 0.00042 2.69041 R18 1.81800 0.00008 -0.00039 0.00078 0.00039 1.81839 R19 2.45421 0.00061 -0.00030 0.00144 0.00114 2.45535 A1 1.89437 0.00003 0.00000 0.00019 0.00020 1.89456 A2 1.88242 -0.00005 0.00019 -0.00073 -0.00055 1.88187 A3 1.92178 -0.00004 0.00001 -0.00036 -0.00034 1.92144 A4 1.90289 -0.00001 0.00005 0.00007 0.00012 1.90301 A5 1.92927 -0.00001 -0.00018 0.00042 0.00024 1.92951 A6 1.93205 0.00007 -0.00007 0.00039 0.00032 1.93237 A7 1.91759 -0.00001 0.00001 -0.00007 -0.00006 1.91753 A8 1.96093 -0.00004 0.00005 -0.00025 -0.00020 1.96073 A9 1.94661 0.00005 0.00004 0.00005 0.00008 1.94669 A10 1.92412 0.00004 -0.00016 0.00060 0.00044 1.92456 A11 1.88330 -0.00004 -0.00025 0.00017 -0.00007 1.88323 A12 1.82826 -0.00001 0.00030 -0.00049 -0.00018 1.82808 A13 1.89767 0.00005 -0.00020 0.00011 -0.00009 1.89758 A14 1.90097 0.00014 0.00025 0.00050 0.00075 1.90172 A15 2.02295 -0.00025 -0.00003 -0.00089 -0.00092 2.02203 A16 1.86335 -0.00002 -0.00002 0.00053 0.00050 1.86385 A17 1.89588 0.00005 0.00001 -0.00035 -0.00034 1.89555 A18 1.87674 0.00005 0.00000 0.00021 0.00022 1.87696 A19 1.89975 0.00005 0.00008 0.00000 0.00008 1.89983 A20 2.03380 -0.00020 -0.00014 -0.00048 -0.00062 2.03317 A21 1.90704 0.00013 0.00005 0.00042 0.00047 1.90750 A22 1.93504 0.00007 -0.00007 0.00028 0.00021 1.93525 A23 1.83838 -0.00004 -0.00017 0.00043 0.00026 1.83864 A24 1.83904 0.00001 0.00025 -0.00056 -0.00031 1.83873 A25 1.94302 -0.00005 -0.00009 -0.00011 -0.00019 1.94283 A26 1.91111 0.00001 0.00010 -0.00010 0.00000 1.91111 A27 1.92534 -0.00003 -0.00004 -0.00017 -0.00021 1.92513 A28 1.87832 0.00002 0.00002 0.00013 0.00015 1.87847 A29 1.90356 0.00003 0.00005 0.00003 0.00008 1.90364 A30 1.90148 0.00002 -0.00003 0.00023 0.00020 1.90167 A31 1.89063 0.00044 0.00013 0.00095 0.00107 1.89170 A32 1.77460 0.00025 0.00015 0.00067 0.00082 1.77542 A33 1.95920 0.00010 0.00047 -0.00089 -0.00042 1.95878 D1 -1.00596 -0.00001 0.00033 -0.00235 -0.00202 -1.00798 D2 1.14292 0.00001 0.00016 -0.00180 -0.00164 1.14129 D3 -3.09347 0.00001 0.00061 -0.00255 -0.00195 -3.09542 D4 -3.09893 -0.00001 0.00043 -0.00263 -0.00220 -3.10113 D5 -0.95004 0.00001 0.00026 -0.00208 -0.00181 -0.95186 D6 1.09674 0.00001 0.00071 -0.00283 -0.00212 1.09462 D7 1.07393 -0.00004 0.00052 -0.00324 -0.00272 1.07120 D8 -3.06038 -0.00003 0.00036 -0.00269 -0.00234 -3.06271 D9 -1.01359 -0.00002 0.00080 -0.00345 -0.00264 -1.01623 D10 1.42174 0.00005 -0.00080 -0.00020 -0.00100 1.42074 D11 -0.60255 -0.00002 -0.00079 -0.00116 -0.00195 -0.60450 D12 -2.72069 -0.00002 -0.00097 -0.00121 -0.00217 -2.72286 D13 -2.71623 0.00004 -0.00087 -0.00003 -0.00089 -2.71712 D14 1.54268 -0.00003 -0.00086 -0.00099 -0.00185 1.54083 D15 -0.57547 -0.00003 -0.00104 -0.00103 -0.00207 -0.57754 D16 -0.69433 0.00001 -0.00107 0.00020 -0.00087 -0.69520 D17 -2.71861 -0.00006 -0.00106 -0.00076 -0.00182 -2.72044 D18 1.44643 -0.00006 -0.00124 -0.00081 -0.00204 1.44438 D19 1.27814 -0.00001 -0.00001 -0.00119 -0.00120 1.27694 D20 -0.82954 0.00000 0.00012 -0.00124 -0.00113 -0.83067 D21 -2.87956 -0.00003 0.00026 -0.00177 -0.00151 -2.88107 D22 -3.12904 0.00007 0.00041 0.00048 0.00090 -3.12814 D23 -0.92579 0.00004 0.00028 0.00048 0.00077 -0.92502 D24 1.15512 0.00002 0.00055 -0.00026 0.00029 1.15541 D25 -0.98734 -0.00001 0.00013 -0.00028 -0.00015 -0.98749 D26 1.21591 -0.00003 0.00000 -0.00028 -0.00028 1.21563 D27 -2.98637 -0.00005 0.00027 -0.00102 -0.00075 -2.98712 D28 1.02310 0.00002 0.00011 0.00027 0.00038 1.02348 D29 -3.05683 -0.00001 -0.00002 0.00027 0.00025 -3.05658 D30 -0.97593 -0.00003 0.00025 -0.00047 -0.00022 -0.97615 D31 1.06042 0.00003 -0.00003 0.00020 0.00017 1.06058 D32 -1.01442 0.00003 -0.00007 0.00017 0.00010 -1.01432 D33 -3.10692 0.00002 -0.00006 0.00005 -0.00001 -3.10693 D34 -3.03724 0.00000 -0.00010 0.00005 -0.00004 -3.03728 D35 1.17111 -0.00001 -0.00013 0.00002 -0.00011 1.17100 D36 -0.92139 -0.00002 -0.00012 -0.00010 -0.00022 -0.92161 D37 -1.05683 -0.00001 -0.00020 0.00039 0.00019 -1.05664 D38 -3.13167 -0.00002 -0.00023 0.00036 0.00013 -3.13154 D39 1.05902 -0.00003 -0.00022 0.00024 0.00002 1.05903 D40 1.17013 0.00010 0.00098 0.00060 0.00158 1.17170 D41 -0.86818 0.00000 0.00095 0.00017 0.00112 -0.86707 D42 -2.91523 -0.00006 0.00099 -0.00009 0.00090 -2.91432 D43 -1.90562 -0.00011 -0.00370 -0.01237 -0.01606 -1.92169 Item Value Threshold Converged? Maximum Force 0.000608 0.000450 NO RMS Force 0.000104 0.000300 YES Maximum Displacement 0.028928 0.001800 NO RMS Displacement 0.003870 0.001200 NO Predicted change in Energy=-2.489815D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.116997 -2.613172 -0.179833 2 6 0 1.717050 -1.756865 0.127403 3 1 0 2.021630 -1.900855 1.165379 4 1 0 2.604954 -1.728722 -0.502677 5 6 0 0.913792 -0.477868 -0.019558 6 1 0 0.579773 -0.365791 -1.054428 7 6 0 -0.278948 -0.430592 0.928350 8 1 0 0.068484 -0.110778 1.913455 9 1 0 -0.677305 -1.438136 1.046792 10 6 0 -1.428804 0.470013 0.503261 11 1 0 -2.208617 0.428784 1.264370 12 6 0 -1.076360 1.901507 0.170054 13 1 0 -0.375808 1.953237 -0.661117 14 1 0 -0.601501 2.368589 1.030961 15 1 0 -1.974119 2.461814 -0.085977 16 8 0 1.692038 0.671977 0.317721 17 8 0 2.628374 0.903444 -0.729477 18 1 0 3.459726 0.674096 -0.302657 19 8 0 -2.043831 -0.071012 -0.711828 20 8 0 -2.642050 -1.204286 -0.497258 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089826 0.000000 3 H 1.770692 1.091282 0.000000 4 H 1.760822 1.089112 1.775474 0.000000 5 C 2.150931 1.517450 2.157840 2.158255 0.000000 6 H 2.470678 2.150630 3.059888 2.502672 1.093200 7 C 2.817869 2.526762 2.740532 3.471292 1.524268 8 H 3.426837 2.935533 2.752957 3.858641 2.141457 9 H 2.470797 2.584531 2.740880 3.641225 2.142617 10 C 4.056322 3.872551 4.238503 4.702930 2.580615 11 H 4.732750 4.634719 4.830321 5.563070 3.495701 12 C 5.031457 4.603113 5.004615 5.213751 3.107746 13 H 4.828270 4.332052 4.892629 4.739922 2.825763 14 H 5.407143 4.817828 5.012688 5.424146 3.391463 15 H 5.943003 5.609591 6.046882 6.221104 4.121429 16 O 3.372008 2.436415 2.728850 2.696261 1.428834 17 O 3.866905 2.939727 3.438417 2.642023 2.313395 18 H 4.038515 3.021828 3.294484 2.558160 2.808727 19 O 4.091018 4.206024 4.837376 4.939934 3.064687 20 O 4.026928 4.438164 4.999947 5.273150 3.660586 6 7 8 9 10 6 H 0.000000 7 C 2.161714 0.000000 8 H 3.022379 1.092438 0.000000 9 H 2.673068 1.089891 1.751910 0.000000 10 C 2.675695 1.521170 2.137249 2.121605 0.000000 11 H 3.712585 2.138939 2.428503 2.424386 1.090456 12 C 3.063131 2.578675 2.898172 3.475792 1.511429 13 H 2.538842 2.866780 3.329560 3.809103 2.159752 14 H 3.636081 2.819571 2.715683 3.807513 2.137168 15 H 3.931363 3.502638 3.845540 4.263156 2.147520 16 O 2.048630 2.339510 2.407280 3.255443 3.132868 17 O 2.431731 3.602855 3.816644 4.423307 4.262417 18 H 3.152880 4.088202 4.126463 4.837103 4.958717 19 O 2.662249 2.436041 3.369802 2.613267 1.465405 20 O 3.375449 2.866219 3.788706 2.509780 2.297016 11 12 13 14 15 11 H 0.000000 12 C 2.156025 0.000000 13 H 3.064416 1.088253 0.000000 14 H 2.529850 1.088493 1.756867 0.000000 15 H 2.451864 1.088792 1.773143 1.772095 0.000000 16 O 4.021242 3.032750 2.622162 2.940667 4.099658 17 O 5.253304 3.940855 3.183056 3.959531 4.901587 18 H 5.886074 4.722930 4.059066 4.598196 5.724470 19 O 2.045070 2.367394 2.623445 3.327054 2.609935 20 O 2.440926 3.541560 3.890072 4.389161 3.749077 16 17 18 19 20 16 O 0.000000 17 O 1.423702 0.000000 18 H 1.873392 0.962248 0.000000 19 O 3.945722 4.772775 5.568820 0.000000 20 O 4.792585 5.681005 6.387320 1.299314 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 1.073311 -2.636046 -0.183750 2 6 0 1.687862 -1.787527 0.116357 3 1 0 1.994852 -1.930851 1.153714 4 1 0 2.573250 -1.776334 -0.517779 5 6 0 0.903750 -0.497064 -0.033729 6 1 0 0.566845 -0.385179 -1.067684 7 6 0 -0.283844 -0.426507 0.919180 8 1 0 0.072902 -0.107020 1.901057 9 1 0 -0.697140 -1.427161 1.044639 10 6 0 -1.421589 0.489530 0.494480 11 1 0 -2.198513 0.464260 1.259232 12 6 0 -1.048636 1.913680 0.152250 13 1 0 -0.351116 1.950312 -0.682267 14 1 0 -0.562770 2.377809 1.008600 15 1 0 -1.938800 2.486445 -0.102733 16 8 0 1.701127 0.642359 0.294100 17 8 0 2.636198 0.853954 -0.758419 18 1 0 3.465830 0.614009 -0.334085 19 8 0 -2.050339 -0.048195 -0.715039 20 8 0 -2.664974 -1.170983 -0.491914 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4186362 1.0064443 0.8183617 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 500.0886178787 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 500.0764000666 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.21D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-r004.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000377 -0.000073 0.000429 Ang= -0.07 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.865588026 A.U. after 14 cycles NFock= 14 Conv=0.70D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000000836 0.000016207 0.000011881 2 6 0.000046550 0.000016587 -0.000048599 3 1 -0.000021395 0.000022206 -0.000047446 4 1 -0.000034734 0.000021249 0.000036350 5 6 0.000106386 -0.000101230 0.000013678 6 1 0.000026678 0.000012863 0.000035983 7 6 -0.000007392 -0.000005443 0.000020367 8 1 -0.000006158 -0.000002947 -0.000054300 9 1 0.000014638 0.000054207 -0.000004923 10 6 -0.000014777 0.000006078 -0.000050758 11 1 0.000013574 0.000007736 -0.000062949 12 6 0.000004093 0.000073406 0.000039249 13 1 -0.000015536 -0.000016839 0.000037791 14 1 -0.000013647 0.000002249 -0.000040584 15 1 0.000032268 -0.000022946 0.000009576 16 8 0.000003258 0.000045152 0.000058576 17 8 0.000091053 -0.000064509 -0.000001426 18 1 -0.000191255 -0.000010798 -0.000024185 19 8 0.000017057 0.000008133 0.000117764 20 8 -0.000051497 -0.000061362 -0.000046044 ------------------------------------------------------------------- Cartesian Forces: Max 0.000191255 RMS 0.000048201 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000260475 RMS 0.000046649 Search for a local minimum. Step number 6 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.57D-06 DEPred=-2.49D-06 R= 6.30D-01 TightC=F SS= 1.41D+00 RLast= 1.86D-02 DXNew= 8.4853D-01 5.5927D-02 Trust test= 6.30D-01 RLast= 1.86D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00348 0.00391 0.00406 0.00498 0.00587 Eigenvalues --- 0.00685 0.01113 0.03471 0.03771 0.04214 Eigenvalues --- 0.04726 0.05114 0.05235 0.05589 0.05626 Eigenvalues --- 0.05687 0.05826 0.07536 0.08016 0.08843 Eigenvalues --- 0.12605 0.15809 0.15902 0.16000 0.16001 Eigenvalues --- 0.16037 0.16082 0.16303 0.16907 0.17270 Eigenvalues --- 0.19769 0.20568 0.24329 0.25663 0.28280 Eigenvalues --- 0.29500 0.29974 0.31063 0.32968 0.33889 Eigenvalues --- 0.33939 0.34019 0.34155 0.34164 0.34237 Eigenvalues --- 0.34267 0.34274 0.34669 0.35053 0.35614 Eigenvalues --- 0.37479 0.42298 0.50224 0.55250 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-3.80216954D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.71306 0.25027 0.03927 -0.00261 Iteration 1 RMS(Cart)= 0.00140843 RMS(Int)= 0.00000376 Iteration 2 RMS(Cart)= 0.00000351 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 2.05947 -0.00002 -0.00005 0.00002 -0.00004 2.05944 R2 2.06222 -0.00006 -0.00004 -0.00008 -0.00012 2.06210 R3 2.05812 -0.00005 -0.00010 0.00001 -0.00009 2.05804 R4 2.86756 -0.00007 0.00006 -0.00027 -0.00021 2.86735 R5 2.06585 -0.00004 0.00001 -0.00013 -0.00011 2.06573 R6 2.88045 0.00000 0.00006 -0.00004 0.00001 2.88046 R7 2.70010 -0.00007 -0.00020 0.00014 -0.00005 2.70005 R8 2.06441 -0.00005 -0.00003 -0.00009 -0.00012 2.06429 R9 2.05960 -0.00006 -0.00005 -0.00007 -0.00012 2.05948 R10 2.87459 0.00002 0.00004 0.00000 0.00004 2.87463 R11 2.06066 -0.00005 -0.00003 -0.00010 -0.00013 2.06054 R12 2.85619 0.00003 0.00003 0.00003 0.00005 2.85624 R13 2.76921 -0.00003 -0.00008 0.00006 -0.00002 2.76919 R14 2.05650 -0.00004 -0.00005 -0.00004 -0.00009 2.05641 R15 2.05695 -0.00004 -0.00006 -0.00001 -0.00007 2.05688 R16 2.05752 -0.00004 -0.00005 -0.00004 -0.00009 2.05743 R17 2.69041 -0.00006 -0.00016 0.00012 -0.00004 2.69037 R18 1.81839 -0.00017 -0.00018 -0.00003 -0.00022 1.81817 R19 2.45535 0.00007 -0.00041 0.00060 0.00019 2.45553 A1 1.89456 0.00001 -0.00006 0.00012 0.00006 1.89462 A2 1.88187 0.00002 0.00018 -0.00010 0.00008 1.88196 A3 1.92144 0.00000 0.00011 -0.00012 -0.00001 1.92143 A4 1.90301 0.00001 -0.00003 0.00005 0.00002 1.90303 A5 1.92951 -0.00002 -0.00011 0.00000 -0.00011 1.92940 A6 1.93237 -0.00002 -0.00009 0.00006 -0.00003 1.93234 A7 1.91753 -0.00002 0.00001 -0.00013 -0.00011 1.91742 A8 1.96073 0.00007 0.00010 0.00021 0.00031 1.96104 A9 1.94669 -0.00003 0.00003 -0.00013 -0.00010 1.94659 A10 1.92456 -0.00002 -0.00016 0.00018 0.00002 1.92458 A11 1.88323 0.00000 -0.00007 -0.00017 -0.00024 1.88299 A12 1.82808 -0.00001 0.00008 0.00003 0.00011 1.82819 A13 1.89758 -0.00002 -0.00003 -0.00011 -0.00013 1.89744 A14 1.90172 0.00000 -0.00011 0.00020 0.00009 1.90180 A15 2.02203 0.00003 0.00020 -0.00011 0.00010 2.02212 A16 1.86385 0.00001 -0.00015 0.00022 0.00007 1.86392 A17 1.89555 -0.00001 0.00006 -0.00011 -0.00005 1.89550 A18 1.87696 -0.00001 -0.00001 -0.00006 -0.00007 1.87689 A19 1.89983 0.00003 0.00002 0.00006 0.00008 1.89991 A20 2.03317 -0.00003 0.00007 -0.00009 -0.00002 2.03316 A21 1.90750 0.00000 -0.00011 0.00025 0.00015 1.90765 A22 1.93525 -0.00001 -0.00006 -0.00010 -0.00017 1.93508 A23 1.83864 -0.00003 -0.00008 -0.00022 -0.00030 1.83834 A24 1.83873 0.00004 0.00015 0.00008 0.00023 1.83896 A25 1.94283 -0.00003 0.00003 -0.00018 -0.00015 1.94268 A26 1.91111 0.00003 0.00002 0.00016 0.00019 1.91129 A27 1.92513 0.00000 0.00008 -0.00012 -0.00004 1.92509 A28 1.87847 -0.00001 -0.00005 0.00001 -0.00004 1.87843 A29 1.90364 0.00001 -0.00003 0.00007 0.00005 1.90369 A30 1.90167 -0.00001 -0.00006 0.00006 0.00000 1.90167 A31 1.89170 -0.00026 -0.00025 -0.00023 -0.00048 1.89123 A32 1.77542 -0.00014 -0.00016 -0.00021 -0.00037 1.77505 A33 1.95878 0.00015 0.00028 0.00020 0.00048 1.95925 D1 -1.00798 -0.00002 0.00064 -0.00088 -0.00024 -1.00822 D2 1.14129 0.00000 0.00051 -0.00059 -0.00008 1.14121 D3 -3.09542 0.00001 0.00070 -0.00050 0.00020 -3.09522 D4 -3.10113 -0.00002 0.00072 -0.00095 -0.00023 -3.10136 D5 -0.95186 0.00000 0.00059 -0.00066 -0.00007 -0.95193 D6 1.09462 0.00001 0.00078 -0.00057 0.00020 1.09483 D7 1.07120 -0.00001 0.00088 -0.00105 -0.00016 1.07104 D8 -3.06271 0.00001 0.00076 -0.00076 0.00000 -3.06271 D9 -1.01623 0.00002 0.00095 -0.00067 0.00028 -1.01595 D10 1.42074 0.00000 -0.00027 0.00073 0.00046 1.42120 D11 -0.60450 0.00000 -0.00002 0.00042 0.00040 -0.60409 D12 -2.72286 -0.00001 -0.00007 0.00042 0.00036 -2.72251 D13 -2.71712 0.00001 -0.00030 0.00085 0.00055 -2.71658 D14 1.54083 0.00001 -0.00005 0.00054 0.00049 1.54131 D15 -0.57754 0.00001 -0.00010 0.00054 0.00044 -0.57710 D16 -0.69520 0.00000 -0.00042 0.00075 0.00034 -0.69486 D17 -2.72044 0.00000 -0.00016 0.00044 0.00028 -2.72015 D18 1.44438 0.00000 -0.00021 0.00044 0.00023 1.44462 D19 1.27694 -0.00004 0.00033 -0.00101 -0.00068 1.27626 D20 -0.83067 0.00000 0.00034 -0.00067 -0.00033 -0.83100 D21 -2.88107 0.00003 0.00052 -0.00081 -0.00029 -2.88137 D22 -3.12814 0.00000 -0.00007 -0.00031 -0.00038 -3.12852 D23 -0.92502 -0.00001 -0.00009 -0.00047 -0.00055 -0.92558 D24 1.15541 0.00002 0.00008 -0.00023 -0.00015 1.15526 D25 -0.98749 -0.00001 0.00009 -0.00062 -0.00053 -0.98802 D26 1.21563 -0.00002 0.00007 -0.00077 -0.00070 1.21493 D27 -2.98712 0.00001 0.00024 -0.00053 -0.00030 -2.98742 D28 1.02348 -0.00001 -0.00006 -0.00045 -0.00051 1.02298 D29 -3.05658 -0.00002 -0.00007 -0.00061 -0.00068 -3.05726 D30 -0.97615 0.00001 0.00009 -0.00037 -0.00028 -0.97642 D31 1.06058 0.00000 -0.00010 -0.00002 -0.00012 1.06046 D32 -1.01432 0.00000 -0.00008 -0.00002 -0.00010 -1.01442 D33 -3.10693 0.00000 -0.00006 -0.00012 -0.00019 -3.10712 D34 -3.03728 0.00000 -0.00008 -0.00009 -0.00017 -3.03745 D35 1.17100 0.00001 -0.00005 -0.00010 -0.00015 1.17085 D36 -0.92161 0.00000 -0.00004 -0.00020 -0.00024 -0.92185 D37 -1.05664 -0.00001 -0.00012 -0.00035 -0.00047 -1.05711 D38 -3.13154 -0.00001 -0.00010 -0.00035 -0.00045 -3.13199 D39 1.05903 -0.00001 -0.00008 -0.00045 -0.00054 1.05849 D40 1.17170 0.00001 -0.00025 0.00089 0.00064 1.17234 D41 -0.86707 0.00000 -0.00017 0.00081 0.00063 -0.86643 D42 -2.91432 0.00000 -0.00013 0.00098 0.00085 -2.91347 D43 -1.92169 0.00007 0.00463 0.00191 0.00654 -1.91515 Item Value Threshold Converged? Maximum Force 0.000260 0.000450 YES RMS Force 0.000047 0.000300 YES Maximum Displacement 0.011589 0.001800 NO RMS Displacement 0.001408 0.001200 NO Predicted change in Energy=-4.818534D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.117792 -2.612496 -0.180014 2 6 0 1.717634 -1.756119 0.127373 3 1 0 2.022216 -1.900140 1.165275 4 1 0 2.605498 -1.727553 -0.502666 5 6 0 0.914100 -0.477395 -0.019276 6 1 0 0.580287 -0.365178 -1.054133 7 6 0 -0.278799 -0.430245 0.928450 8 1 0 0.068501 -0.110041 1.913406 9 1 0 -0.676915 -1.437788 1.047129 10 6 0 -1.428924 0.469939 0.503122 11 1 0 -2.208948 0.428342 1.263899 12 6 0 -1.076993 1.901706 0.170419 13 1 0 -0.376064 1.953803 -0.660348 14 1 0 -0.602786 2.368971 1.031539 15 1 0 -1.974868 2.461559 -0.086000 16 8 0 1.692239 0.672494 0.317981 17 8 0 2.628672 0.903154 -0.729283 18 1 0 3.459008 0.667964 -0.303924 19 8 0 -2.043696 -0.071202 -0.712032 20 8 0 -2.642479 -1.204389 -0.497977 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089807 0.000000 3 H 1.770660 1.091216 0.000000 4 H 1.760822 1.089066 1.775396 0.000000 5 C 2.150810 1.517336 2.157611 2.158098 0.000000 6 H 2.470512 2.150403 3.059582 2.502331 1.093140 7 C 2.818046 2.526938 2.740684 3.471350 1.524276 8 H 3.427200 2.935835 2.753390 3.858769 2.141318 9 H 2.471193 2.584793 2.740992 3.641437 2.142639 10 C 4.056334 3.872642 4.238643 4.702886 2.580718 11 H 4.732735 4.634827 4.830560 5.563050 3.495759 12 C 5.031690 4.603420 5.004884 5.213953 3.108144 13 H 4.828396 4.332159 4.892599 4.739932 2.825990 14 H 5.407704 4.818530 5.013365 5.424793 3.392190 15 H 5.943015 5.609716 6.047048 6.221095 4.121655 16 O 3.371817 2.436215 2.728597 2.695873 1.428806 17 O 3.865779 2.938636 3.437382 2.640552 2.312960 18 H 4.032129 3.015722 3.289084 2.550780 2.805250 19 O 4.090993 4.206085 4.837452 4.939872 3.064876 20 O 4.027841 4.439150 5.000985 5.273991 3.661547 6 7 8 9 10 6 H 0.000000 7 C 2.161689 0.000000 8 H 3.022136 1.092375 0.000000 9 H 2.673266 1.089828 1.751853 0.000000 10 C 2.675705 1.521191 2.137184 2.121528 0.000000 11 H 3.712517 2.138966 2.428681 2.424161 1.090390 12 C 3.063473 2.578705 2.897807 3.475759 1.511458 13 H 2.539163 2.866605 3.328858 3.809052 2.159637 14 H 3.636655 2.819787 2.715477 3.807512 2.137300 15 H 3.931481 3.502612 3.845270 4.263047 2.147480 16 O 2.048390 2.339593 2.407128 3.255432 3.133204 17 O 2.431065 3.602696 3.816392 4.422958 4.262697 18 H 3.149163 4.086075 4.125213 4.833776 4.958066 19 O 2.662470 2.436177 3.369838 2.613484 1.465394 20 O 3.376360 2.867224 3.789693 2.511029 2.297452 11 12 13 14 15 11 H 0.000000 12 C 2.155881 0.000000 13 H 3.064184 1.088205 0.000000 14 H 2.529780 1.088456 1.756773 0.000000 15 H 2.451732 1.088745 1.773095 1.772025 0.000000 16 O 4.021646 3.033378 2.622357 2.941825 4.100198 17 O 5.253646 3.941893 3.183874 3.961242 4.902553 18 H 5.885679 4.724661 4.060566 4.601636 5.726385 19 O 2.044788 2.367616 2.623798 3.327267 2.609892 20 O 2.440894 3.541938 3.890652 4.389608 3.748948 16 17 18 19 20 16 O 0.000000 17 O 1.423683 0.000000 18 H 1.873035 0.962134 0.000000 19 O 3.946039 4.772913 5.567106 0.000000 20 O 4.793564 5.681573 6.385257 1.299412 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 1.074406 -2.635414 -0.183113 2 6 0 1.688663 -1.786636 0.116789 3 1 0 1.995774 -1.929586 1.154094 4 1 0 2.573956 -1.775123 -0.517395 5 6 0 0.904088 -0.496595 -0.033357 6 1 0 0.567277 -0.384981 -1.067309 7 6 0 -0.283586 -0.425986 0.919461 8 1 0 0.073085 -0.105718 1.901040 9 1 0 -0.696494 -1.426652 1.045546 10 6 0 -1.421770 0.489333 0.494313 11 1 0 -2.198835 0.463861 1.258819 12 6 0 -1.049544 1.913696 0.152053 13 1 0 -0.351725 1.950491 -0.682144 14 1 0 -0.564305 2.378383 1.008409 15 1 0 -1.939932 2.485801 -0.103430 16 8 0 1.701239 0.643094 0.293974 17 8 0 2.636266 0.853635 -0.758770 18 1 0 3.464858 0.608113 -0.335856 19 8 0 -2.050311 -0.049018 -0.715023 20 8 0 -2.665341 -1.171717 -0.491958 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4189487 1.0061744 0.8182536 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 500.0791965964 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 500.0669771652 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.21D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-r004.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000155 -0.000006 -0.000094 Ang= 0.02 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.865588487 A.U. after 13 cycles NFock= 13 Conv=0.55D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000007044 0.000004002 0.000007015 2 6 0.000009550 -0.000006598 -0.000009284 3 1 -0.000003960 0.000000005 -0.000006418 4 1 -0.000016467 -0.000003205 0.000010267 5 6 0.000001281 -0.000039452 0.000004075 6 1 -0.000001401 0.000008854 0.000002998 7 6 -0.000009899 -0.000006424 -0.000011549 8 1 -0.000003950 0.000002287 -0.000010206 9 1 0.000005458 0.000007525 0.000001318 10 6 -0.000043403 -0.000026730 -0.000012475 11 1 0.000004318 -0.000000684 -0.000004413 12 6 -0.000001582 0.000013621 -0.000007350 13 1 0.000003050 -0.000001267 0.000006358 14 1 -0.000006256 -0.000008941 -0.000011139 15 1 0.000010741 -0.000004717 0.000001248 16 8 0.000008204 0.000024546 -0.000018830 17 8 0.000025896 -0.000008506 0.000045380 18 1 -0.000033693 0.000013637 -0.000023883 19 8 0.000006959 -0.000018068 0.000024459 20 8 0.000038108 0.000050115 0.000012429 ------------------------------------------------------------------- Cartesian Forces: Max 0.000050115 RMS 0.000016935 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000062788 RMS 0.000014040 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= -4.61D-07 DEPred=-4.82D-07 R= 9.57D-01 Trust test= 9.57D-01 RLast= 7.15D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00344 0.00377 0.00406 0.00498 0.00593 Eigenvalues --- 0.00682 0.01127 0.03452 0.03788 0.04209 Eigenvalues --- 0.04719 0.05072 0.05222 0.05583 0.05644 Eigenvalues --- 0.05685 0.05815 0.07615 0.08041 0.08840 Eigenvalues --- 0.12628 0.15769 0.15975 0.15999 0.16006 Eigenvalues --- 0.16032 0.16060 0.16549 0.17014 0.17311 Eigenvalues --- 0.19651 0.20357 0.25104 0.25529 0.29035 Eigenvalues --- 0.29801 0.30380 0.30806 0.32956 0.33821 Eigenvalues --- 0.33964 0.33992 0.34121 0.34169 0.34221 Eigenvalues --- 0.34258 0.34274 0.34587 0.34920 0.36099 Eigenvalues --- 0.37304 0.42962 0.51980 0.56725 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-3.22625122D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.82123 0.12228 0.04433 0.01449 -0.00234 Iteration 1 RMS(Cart)= 0.00028146 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05944 -0.00001 -0.00001 -0.00002 -0.00002 2.05941 R2 2.06210 -0.00001 0.00001 -0.00004 -0.00003 2.06207 R3 2.05804 -0.00002 -0.00001 -0.00004 -0.00005 2.05799 R4 2.86735 0.00000 0.00005 -0.00006 0.00000 2.86735 R5 2.06573 0.00000 0.00002 -0.00003 -0.00001 2.06573 R6 2.88046 -0.00001 0.00001 -0.00002 -0.00001 2.88045 R7 2.70005 0.00002 -0.00003 0.00008 0.00004 2.70010 R8 2.06429 -0.00001 0.00001 -0.00005 -0.00003 2.06426 R9 2.05948 -0.00001 0.00001 -0.00004 -0.00003 2.05944 R10 2.87463 -0.00001 0.00000 -0.00001 -0.00001 2.87462 R11 2.06054 -0.00001 0.00002 -0.00004 -0.00002 2.06052 R12 2.85624 0.00000 0.00000 0.00002 0.00002 2.85626 R13 2.76919 -0.00006 -0.00002 -0.00015 -0.00017 2.76903 R14 2.05641 0.00000 0.00001 -0.00003 -0.00002 2.05639 R15 2.05688 -0.00001 0.00000 -0.00004 -0.00004 2.05684 R16 2.05743 -0.00001 0.00000 -0.00004 -0.00004 2.05739 R17 2.69037 -0.00002 -0.00004 -0.00004 -0.00008 2.69029 R18 1.81817 -0.00004 0.00000 -0.00008 -0.00009 1.81808 R19 2.45553 -0.00006 -0.00013 0.00005 -0.00008 2.45545 A1 1.89462 0.00000 -0.00002 0.00000 -0.00003 1.89459 A2 1.88196 0.00000 0.00002 -0.00004 -0.00002 1.88194 A3 1.92143 0.00000 0.00003 -0.00001 0.00002 1.92145 A4 1.90303 0.00000 -0.00001 0.00002 0.00001 1.90304 A5 1.92940 0.00000 -0.00001 0.00000 -0.00001 1.92939 A6 1.93234 0.00000 -0.00001 0.00003 0.00002 1.93236 A7 1.91742 0.00000 0.00002 0.00001 0.00003 1.91745 A8 1.96104 0.00001 -0.00003 0.00009 0.00007 1.96111 A9 1.94659 0.00002 0.00004 0.00006 0.00010 1.94669 A10 1.92458 0.00000 -0.00004 -0.00002 -0.00006 1.92452 A11 1.88299 0.00000 0.00001 -0.00009 -0.00007 1.88292 A12 1.82819 -0.00002 0.00000 -0.00007 -0.00007 1.82812 A13 1.89744 0.00000 0.00001 -0.00004 -0.00003 1.89742 A14 1.90180 0.00000 -0.00002 0.00005 0.00003 1.90183 A15 2.02212 -0.00001 0.00001 -0.00003 -0.00002 2.02210 A16 1.86392 0.00000 -0.00004 0.00006 0.00002 1.86394 A17 1.89550 0.00000 0.00001 -0.00005 -0.00004 1.89545 A18 1.87689 0.00001 0.00003 0.00002 0.00005 1.87694 A19 1.89991 0.00001 0.00000 0.00005 0.00005 1.89996 A20 2.03316 -0.00001 -0.00001 -0.00003 -0.00003 2.03312 A21 1.90765 -0.00001 -0.00004 -0.00006 -0.00010 1.90755 A22 1.93508 0.00000 0.00002 0.00002 0.00004 1.93513 A23 1.83834 0.00000 0.00004 -0.00002 0.00002 1.83836 A24 1.83896 0.00001 0.00000 0.00002 0.00002 1.83898 A25 1.94268 0.00000 0.00003 -0.00004 -0.00001 1.94267 A26 1.91129 -0.00001 -0.00003 0.00000 -0.00002 1.91127 A27 1.92509 0.00000 0.00003 0.00001 0.00004 1.92513 A28 1.87843 0.00000 0.00000 -0.00003 -0.00003 1.87840 A29 1.90369 0.00000 -0.00002 0.00004 0.00003 1.90371 A30 1.90167 0.00000 -0.00001 0.00002 0.00000 1.90167 A31 1.89123 0.00002 0.00005 0.00004 0.00009 1.89132 A32 1.77505 0.00001 0.00005 0.00004 0.00009 1.77514 A33 1.95925 -0.00006 0.00000 -0.00014 -0.00014 1.95911 D1 -1.00822 0.00000 0.00017 -0.00041 -0.00023 -1.00845 D2 1.14121 0.00000 0.00012 -0.00036 -0.00024 1.14097 D3 -3.09522 -0.00001 0.00012 -0.00034 -0.00022 -3.09544 D4 -3.10136 0.00000 0.00019 -0.00039 -0.00020 -3.10156 D5 -0.95193 0.00000 0.00014 -0.00035 -0.00021 -0.95214 D6 1.09483 0.00000 0.00014 -0.00033 -0.00019 1.09464 D7 1.07104 0.00000 0.00021 -0.00044 -0.00023 1.07082 D8 -3.06271 0.00000 0.00016 -0.00040 -0.00024 -3.06295 D9 -1.01595 -0.00001 0.00016 -0.00038 -0.00022 -1.01617 D10 1.42120 0.00001 -0.00026 0.00033 0.00008 1.42128 D11 -0.60409 0.00000 -0.00020 0.00026 0.00005 -0.60404 D12 -2.72251 0.00000 -0.00023 0.00021 -0.00002 -2.72252 D13 -2.71658 0.00001 -0.00028 0.00039 0.00012 -2.71646 D14 1.54131 0.00001 -0.00022 0.00032 0.00009 1.54141 D15 -0.57710 0.00000 -0.00025 0.00027 0.00002 -0.57707 D16 -0.69486 -0.00001 -0.00028 0.00025 -0.00003 -0.69489 D17 -2.72015 -0.00001 -0.00023 0.00017 -0.00006 -2.72021 D18 1.44462 -0.00001 -0.00025 0.00013 -0.00013 1.44449 D19 1.27626 0.00000 0.00018 0.00000 0.00018 1.27644 D20 -0.83100 0.00000 0.00013 0.00001 0.00013 -0.83086 D21 -2.88137 0.00001 0.00017 0.00010 0.00027 -2.88110 D22 -3.12852 0.00000 0.00009 -0.00026 -0.00017 -3.12869 D23 -0.92558 0.00000 0.00011 -0.00020 -0.00009 -0.92567 D24 1.15526 0.00000 0.00007 -0.00024 -0.00017 1.15510 D25 -0.98802 0.00000 0.00012 -0.00037 -0.00025 -0.98827 D26 1.21493 0.00000 0.00014 -0.00031 -0.00018 1.21475 D27 -2.98742 0.00000 0.00010 -0.00035 -0.00025 -2.98767 D28 1.02298 0.00000 0.00009 -0.00032 -0.00023 1.02275 D29 -3.05726 0.00000 0.00011 -0.00026 -0.00015 -3.05741 D30 -0.97642 0.00000 0.00007 -0.00029 -0.00023 -0.97665 D31 1.06046 -0.00001 -0.00001 -0.00029 -0.00030 1.06016 D32 -1.01442 -0.00001 -0.00001 -0.00023 -0.00023 -1.01465 D33 -3.10712 -0.00001 0.00001 -0.00025 -0.00025 -3.10737 D34 -3.03745 -0.00001 -0.00001 -0.00021 -0.00022 -3.03767 D35 1.17085 0.00000 0.00000 -0.00015 -0.00015 1.17070 D36 -0.92185 0.00000 0.00001 -0.00018 -0.00017 -0.92202 D37 -1.05711 0.00000 0.00005 -0.00021 -0.00016 -1.05727 D38 -3.13199 0.00001 0.00005 -0.00015 -0.00010 -3.13209 D39 1.05849 0.00001 0.00007 -0.00018 -0.00011 1.05838 D40 1.17234 0.00000 -0.00014 -0.00027 -0.00041 1.17193 D41 -0.86643 0.00000 -0.00014 -0.00029 -0.00043 -0.86686 D42 -2.91347 -0.00001 -0.00018 -0.00032 -0.00050 -2.91397 D43 -1.91515 0.00000 -0.00014 0.00033 0.00020 -1.91495 Item Value Threshold Converged? Maximum Force 0.000063 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.001433 0.001800 YES RMS Displacement 0.000281 0.001200 YES Predicted change in Energy=-3.415214D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0898 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0912 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0891 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5173 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0931 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5243 -DE/DX = 0.0 ! ! R7 R(5,16) 1.4288 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0924 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0898 -DE/DX = 0.0 ! ! R10 R(7,10) 1.5212 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0904 -DE/DX = 0.0 ! ! R12 R(10,12) 1.5115 -DE/DX = 0.0 ! ! R13 R(10,19) 1.4654 -DE/DX = -0.0001 ! ! R14 R(12,13) 1.0882 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0885 -DE/DX = 0.0 ! ! R16 R(12,15) 1.0887 -DE/DX = 0.0 ! ! R17 R(16,17) 1.4237 -DE/DX = 0.0 ! ! R18 R(17,18) 0.9621 -DE/DX = 0.0 ! ! R19 R(19,20) 1.2994 -DE/DX = -0.0001 ! ! A1 A(1,2,3) 108.5538 -DE/DX = 0.0 ! ! A2 A(1,2,4) 107.8281 -DE/DX = 0.0 ! ! A3 A(1,2,5) 110.0897 -DE/DX = 0.0 ! ! A4 A(3,2,4) 109.0356 -DE/DX = 0.0 ! ! A5 A(3,2,5) 110.5465 -DE/DX = 0.0 ! ! A6 A(4,2,5) 110.7147 -DE/DX = 0.0 ! ! A7 A(2,5,6) 109.86 -DE/DX = 0.0 ! ! A8 A(2,5,7) 112.3596 -DE/DX = 0.0 ! ! A9 A(2,5,16) 111.5314 -DE/DX = 0.0 ! ! A10 A(6,5,7) 110.2701 -DE/DX = 0.0 ! ! A11 A(6,5,16) 107.8874 -DE/DX = 0.0 ! ! A12 A(7,5,16) 104.7473 -DE/DX = 0.0 ! ! A13 A(5,7,8) 108.7154 -DE/DX = 0.0 ! ! A14 A(5,7,9) 108.9653 -DE/DX = 0.0 ! ! A15 A(5,7,10) 115.8592 -DE/DX = 0.0 ! ! A16 A(8,7,9) 106.7949 -DE/DX = 0.0 ! ! A17 A(8,7,10) 108.6039 -DE/DX = 0.0 ! ! A18 A(9,7,10) 107.5379 -DE/DX = 0.0 ! ! A19 A(7,10,11) 108.857 -DE/DX = 0.0 ! ! A20 A(7,10,12) 116.4914 -DE/DX = 0.0 ! ! A21 A(7,10,19) 109.3004 -DE/DX = 0.0 ! ! A22 A(11,10,12) 110.8722 -DE/DX = 0.0 ! ! A23 A(11,10,19) 105.3292 -DE/DX = 0.0 ! ! A24 A(12,10,19) 105.3647 -DE/DX = 0.0 ! ! A25 A(10,12,13) 111.3075 -DE/DX = 0.0 ! ! A26 A(10,12,14) 109.5089 -DE/DX = 0.0 ! ! A27 A(10,12,15) 110.2995 -DE/DX = 0.0 ! ! A28 A(13,12,14) 107.6262 -DE/DX = 0.0 ! ! A29 A(13,12,15) 109.0732 -DE/DX = 0.0 ! ! A30 A(14,12,15) 108.9576 -DE/DX = 0.0 ! ! A31 A(5,16,17) 108.3593 -DE/DX = 0.0 ! ! A32 A(16,17,18) 101.703 -DE/DX = 0.0 ! ! A33 A(10,19,20) 112.257 -DE/DX = -0.0001 ! ! D1 D(1,2,5,6) -57.7668 -DE/DX = 0.0 ! ! D2 D(1,2,5,7) 65.3864 -DE/DX = 0.0 ! ! D3 D(1,2,5,16) -177.343 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) -177.6948 -DE/DX = 0.0 ! ! D5 D(3,2,5,7) -54.5415 -DE/DX = 0.0 ! ! D6 D(3,2,5,16) 62.7291 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 61.3662 -DE/DX = 0.0 ! ! D8 D(4,2,5,7) -175.4805 -DE/DX = 0.0 ! ! D9 D(4,2,5,16) -58.2099 -DE/DX = 0.0 ! ! D10 D(2,5,7,8) 81.4288 -DE/DX = 0.0 ! ! D11 D(2,5,7,9) -34.612 -DE/DX = 0.0 ! ! D12 D(2,5,7,10) -155.9882 -DE/DX = 0.0 ! ! D13 D(6,5,7,8) -155.6483 -DE/DX = 0.0 ! ! D14 D(6,5,7,9) 88.3108 -DE/DX = 0.0 ! ! D15 D(6,5,7,10) -33.0653 -DE/DX = 0.0 ! ! D16 D(16,5,7,8) -39.8125 -DE/DX = 0.0 ! ! D17 D(16,5,7,9) -155.8534 -DE/DX = 0.0 ! ! D18 D(16,5,7,10) 82.7704 -DE/DX = 0.0 ! ! D19 D(2,5,16,17) 73.1244 -DE/DX = 0.0 ! ! D20 D(6,5,16,17) -47.6125 -DE/DX = 0.0 ! ! D21 D(7,5,16,17) -165.0901 -DE/DX = 0.0 ! ! D22 D(5,7,10,11) -179.2511 -DE/DX = 0.0 ! ! D23 D(5,7,10,12) -53.0316 -DE/DX = 0.0 ! ! D24 D(5,7,10,19) 66.1917 -DE/DX = 0.0 ! ! D25 D(8,7,10,11) -56.6093 -DE/DX = 0.0 ! ! D26 D(8,7,10,12) 69.6103 -DE/DX = 0.0 ! ! D27 D(8,7,10,19) -171.1664 -DE/DX = 0.0 ! ! D28 D(9,7,10,11) 58.6122 -DE/DX = 0.0 ! ! D29 D(9,7,10,12) -175.1683 -DE/DX = 0.0 ! ! D30 D(9,7,10,19) -55.945 -DE/DX = 0.0 ! ! D31 D(7,10,12,13) 60.76 -DE/DX = 0.0 ! ! D32 D(7,10,12,14) -58.122 -DE/DX = 0.0 ! ! D33 D(7,10,12,15) -178.0249 -DE/DX = 0.0 ! ! D34 D(11,10,12,13) -174.0333 -DE/DX = 0.0 ! ! D35 D(11,10,12,14) 67.0848 -DE/DX = 0.0 ! ! D36 D(11,10,12,15) -52.8182 -DE/DX = 0.0 ! ! D37 D(19,10,12,13) -60.5679 -DE/DX = 0.0 ! ! D38 D(19,10,12,14) -179.4499 -DE/DX = 0.0 ! ! D39 D(19,10,12,15) 60.6472 -DE/DX = 0.0 ! ! D40 D(7,10,19,20) 67.1702 -DE/DX = 0.0 ! ! D41 D(11,10,19,20) -49.6429 -DE/DX = 0.0 ! ! D42 D(12,10,19,20) -166.9297 -DE/DX = 0.0 ! ! D43 D(5,16,17,18) -109.7298 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.117792 -2.612496 -0.180014 2 6 0 1.717634 -1.756119 0.127373 3 1 0 2.022216 -1.900140 1.165275 4 1 0 2.605498 -1.727553 -0.502666 5 6 0 0.914100 -0.477395 -0.019276 6 1 0 0.580287 -0.365178 -1.054133 7 6 0 -0.278799 -0.430245 0.928450 8 1 0 0.068501 -0.110041 1.913406 9 1 0 -0.676915 -1.437788 1.047129 10 6 0 -1.428924 0.469939 0.503122 11 1 0 -2.208948 0.428342 1.263899 12 6 0 -1.076993 1.901706 0.170419 13 1 0 -0.376064 1.953803 -0.660348 14 1 0 -0.602786 2.368971 1.031539 15 1 0 -1.974868 2.461559 -0.086000 16 8 0 1.692239 0.672494 0.317981 17 8 0 2.628672 0.903154 -0.729283 18 1 0 3.459008 0.667964 -0.303924 19 8 0 -2.043696 -0.071202 -0.712032 20 8 0 -2.642479 -1.204389 -0.497977 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089807 0.000000 3 H 1.770660 1.091216 0.000000 4 H 1.760822 1.089066 1.775396 0.000000 5 C 2.150810 1.517336 2.157611 2.158098 0.000000 6 H 2.470512 2.150403 3.059582 2.502331 1.093140 7 C 2.818046 2.526938 2.740684 3.471350 1.524276 8 H 3.427200 2.935835 2.753390 3.858769 2.141318 9 H 2.471193 2.584793 2.740992 3.641437 2.142639 10 C 4.056334 3.872642 4.238643 4.702886 2.580718 11 H 4.732735 4.634827 4.830560 5.563050 3.495759 12 C 5.031690 4.603420 5.004884 5.213953 3.108144 13 H 4.828396 4.332159 4.892599 4.739932 2.825990 14 H 5.407704 4.818530 5.013365 5.424793 3.392190 15 H 5.943015 5.609716 6.047048 6.221095 4.121655 16 O 3.371817 2.436215 2.728597 2.695873 1.428806 17 O 3.865779 2.938636 3.437382 2.640552 2.312960 18 H 4.032129 3.015722 3.289084 2.550780 2.805250 19 O 4.090993 4.206085 4.837452 4.939872 3.064876 20 O 4.027841 4.439150 5.000985 5.273991 3.661547 6 7 8 9 10 6 H 0.000000 7 C 2.161689 0.000000 8 H 3.022136 1.092375 0.000000 9 H 2.673266 1.089828 1.751853 0.000000 10 C 2.675705 1.521191 2.137184 2.121528 0.000000 11 H 3.712517 2.138966 2.428681 2.424161 1.090390 12 C 3.063473 2.578705 2.897807 3.475759 1.511458 13 H 2.539163 2.866605 3.328858 3.809052 2.159637 14 H 3.636655 2.819787 2.715477 3.807512 2.137300 15 H 3.931481 3.502612 3.845270 4.263047 2.147480 16 O 2.048390 2.339593 2.407128 3.255432 3.133204 17 O 2.431065 3.602696 3.816392 4.422958 4.262697 18 H 3.149163 4.086075 4.125213 4.833776 4.958066 19 O 2.662470 2.436177 3.369838 2.613484 1.465394 20 O 3.376360 2.867224 3.789693 2.511029 2.297452 11 12 13 14 15 11 H 0.000000 12 C 2.155881 0.000000 13 H 3.064184 1.088205 0.000000 14 H 2.529780 1.088456 1.756773 0.000000 15 H 2.451732 1.088745 1.773095 1.772025 0.000000 16 O 4.021646 3.033378 2.622357 2.941825 4.100198 17 O 5.253646 3.941893 3.183874 3.961242 4.902553 18 H 5.885679 4.724661 4.060566 4.601636 5.726385 19 O 2.044788 2.367616 2.623798 3.327267 2.609892 20 O 2.440894 3.541938 3.890652 4.389608 3.748948 16 17 18 19 20 16 O 0.000000 17 O 1.423683 0.000000 18 H 1.873035 0.962134 0.000000 19 O 3.946039 4.772913 5.567106 0.000000 20 O 4.793564 5.681573 6.385257 1.299412 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 1.074406 -2.635414 -0.183113 2 6 0 1.688663 -1.786636 0.116789 3 1 0 1.995774 -1.929586 1.154094 4 1 0 2.573956 -1.775123 -0.517395 5 6 0 0.904088 -0.496595 -0.033357 6 1 0 0.567277 -0.384981 -1.067309 7 6 0 -0.283586 -0.425986 0.919461 8 1 0 0.073085 -0.105718 1.901040 9 1 0 -0.696494 -1.426652 1.045546 10 6 0 -1.421770 0.489333 0.494313 11 1 0 -2.198835 0.463861 1.258819 12 6 0 -1.049544 1.913696 0.152053 13 1 0 -0.351725 1.950491 -0.682144 14 1 0 -0.564305 2.378383 1.008409 15 1 0 -1.939932 2.485801 -0.103430 16 8 0 1.701239 0.643094 0.293974 17 8 0 2.636266 0.853635 -0.758770 18 1 0 3.464858 0.608113 -0.335856 19 8 0 -2.050311 -0.049018 -0.715023 20 8 0 -2.665341 -1.171717 -0.491958 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4189487 1.0061744 0.8182536 ********************************************************************** 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 -- -19.37104 -19.32081 -19.31817 -19.31600 -10.35830 Alpha occ. eigenvalues -- -10.34998 -10.30157 -10.28548 -10.28423 -1.30668 Alpha occ. eigenvalues -- -1.24244 -1.02939 -0.99045 -0.88868 -0.85101 Alpha occ. eigenvalues -- -0.80373 -0.72513 -0.68112 -0.64850 -0.62056 Alpha occ. eigenvalues -- -0.60263 -0.58331 -0.56251 -0.56059 -0.53612 Alpha occ. eigenvalues -- -0.51825 -0.49194 -0.48663 -0.47685 -0.47554 Alpha occ. eigenvalues -- -0.46130 -0.44364 -0.42329 -0.39864 -0.36674 Alpha occ. eigenvalues -- -0.36346 -0.35930 Alpha virt. eigenvalues -- 0.02792 0.03302 0.03838 0.04377 0.05185 Alpha virt. eigenvalues -- 0.05624 0.05784 0.06205 0.07413 0.07835 Alpha virt. eigenvalues -- 0.08345 0.09625 0.10499 0.10948 0.11171 Alpha virt. eigenvalues -- 0.11467 0.11831 0.12046 0.13023 0.13350 Alpha virt. eigenvalues -- 0.13552 0.13817 0.14207 0.14996 0.15325 Alpha virt. eigenvalues -- 0.15619 0.15952 0.16199 0.16713 0.17986 Alpha virt. eigenvalues -- 0.18274 0.18823 0.19405 0.19937 0.20310 Alpha virt. eigenvalues -- 0.20930 0.21361 0.22109 0.22482 0.22702 Alpha virt. eigenvalues -- 0.23805 0.24196 0.24913 0.25186 0.25522 Alpha virt. eigenvalues -- 0.25933 0.26171 0.27108 0.27481 0.27821 Alpha virt. eigenvalues -- 0.28024 0.28695 0.29717 0.30024 0.30338 Alpha virt. eigenvalues -- 0.31251 0.31576 0.32428 0.32743 0.32987 Alpha virt. eigenvalues -- 0.33169 0.34451 0.34865 0.35057 0.35982 Alpha virt. eigenvalues -- 0.36456 0.36572 0.37143 0.37561 0.38081 Alpha virt. eigenvalues -- 0.38632 0.39092 0.39352 0.39781 0.40122 Alpha virt. eigenvalues -- 0.40639 0.41352 0.41593 0.41960 0.42549 Alpha virt. eigenvalues -- 0.43092 0.43372 0.43551 0.44408 0.44771 Alpha virt. eigenvalues -- 0.45239 0.45634 0.46282 0.46798 0.47311 Alpha virt. eigenvalues -- 0.47918 0.48462 0.48873 0.49406 0.49809 Alpha virt. eigenvalues -- 0.50863 0.51142 0.51950 0.52088 0.52698 Alpha virt. eigenvalues -- 0.53516 0.53943 0.54269 0.54528 0.55248 Alpha virt. eigenvalues -- 0.56014 0.56596 0.56959 0.57712 0.58704 Alpha virt. eigenvalues -- 0.59258 0.59488 0.60246 0.60740 0.61536 Alpha virt. eigenvalues -- 0.61816 0.62626 0.63057 0.63565 0.65120 Alpha virt. eigenvalues -- 0.66022 0.66299 0.67431 0.68435 0.69220 Alpha virt. eigenvalues -- 0.70345 0.72002 0.72250 0.72764 0.72975 Alpha virt. eigenvalues -- 0.73875 0.74322 0.75612 0.76110 0.76646 Alpha virt. eigenvalues -- 0.76986 0.77898 0.78726 0.79886 0.80138 Alpha virt. eigenvalues -- 0.80397 0.81139 0.81672 0.82163 0.82919 Alpha virt. eigenvalues -- 0.83332 0.83919 0.85033 0.85392 0.85983 Alpha virt. eigenvalues -- 0.86534 0.87129 0.88210 0.88468 0.88998 Alpha virt. eigenvalues -- 0.89536 0.89939 0.90641 0.90989 0.92384 Alpha virt. eigenvalues -- 0.93032 0.93108 0.93717 0.94670 0.95296 Alpha virt. eigenvalues -- 0.95637 0.96503 0.96919 0.97712 0.98336 Alpha virt. eigenvalues -- 0.98527 0.98882 0.99665 1.00683 1.01383 Alpha virt. eigenvalues -- 1.01786 1.02446 1.02787 1.04052 1.04479 Alpha virt. eigenvalues -- 1.04593 1.04808 1.06722 1.06991 1.07850 Alpha virt. eigenvalues -- 1.08374 1.09268 1.09339 1.09993 1.10987 Alpha virt. eigenvalues -- 1.11913 1.12583 1.12671 1.14145 1.15381 Alpha virt. eigenvalues -- 1.15879 1.16231 1.17177 1.17248 1.18224 Alpha virt. eigenvalues -- 1.18981 1.19666 1.20533 1.21381 1.21650 Alpha virt. eigenvalues -- 1.22159 1.23245 1.24431 1.25402 1.25833 Alpha virt. eigenvalues -- 1.26806 1.27763 1.28355 1.29527 1.30055 Alpha virt. eigenvalues -- 1.31109 1.32013 1.32710 1.34223 1.35069 Alpha virt. eigenvalues -- 1.35545 1.35720 1.36754 1.37794 1.37960 Alpha virt. eigenvalues -- 1.39068 1.40247 1.40678 1.41693 1.42371 Alpha virt. eigenvalues -- 1.43170 1.43972 1.45028 1.45250 1.46246 Alpha virt. eigenvalues -- 1.47365 1.47812 1.49169 1.49617 1.50706 Alpha virt. eigenvalues -- 1.51122 1.52035 1.52759 1.53051 1.54189 Alpha virt. eigenvalues -- 1.54700 1.55092 1.55239 1.56448 1.57220 Alpha virt. eigenvalues -- 1.58039 1.58915 1.59323 1.60471 1.60889 Alpha virt. eigenvalues -- 1.61768 1.62669 1.63302 1.63610 1.64510 Alpha virt. eigenvalues -- 1.65445 1.66149 1.66989 1.68338 1.68947 Alpha virt. eigenvalues -- 1.69124 1.69689 1.70773 1.72010 1.72556 Alpha virt. eigenvalues -- 1.72880 1.74270 1.75270 1.76467 1.76539 Alpha virt. eigenvalues -- 1.77986 1.78762 1.79661 1.80837 1.81718 Alpha virt. eigenvalues -- 1.82401 1.83622 1.84011 1.85198 1.86044 Alpha virt. eigenvalues -- 1.86272 1.87029 1.88163 1.89639 1.90103 Alpha virt. eigenvalues -- 1.91308 1.92723 1.93410 1.94064 1.94430 Alpha virt. eigenvalues -- 1.95521 1.96696 1.97407 2.00111 2.00387 Alpha virt. eigenvalues -- 2.00542 2.02556 2.03678 2.05405 2.05949 Alpha virt. eigenvalues -- 2.06434 2.08018 2.08556 2.08995 2.10591 Alpha virt. eigenvalues -- 2.11335 2.11545 2.13002 2.14278 2.14994 Alpha virt. eigenvalues -- 2.15694 2.16879 2.17133 2.17849 2.19789 Alpha virt. eigenvalues -- 2.20336 2.22237 2.24020 2.24663 2.25327 Alpha virt. eigenvalues -- 2.26421 2.27346 2.27830 2.28793 2.30548 Alpha virt. eigenvalues -- 2.32154 2.32574 2.33721 2.34458 2.34732 Alpha virt. eigenvalues -- 2.36801 2.37901 2.39499 2.40450 2.41430 Alpha virt. eigenvalues -- 2.43945 2.44712 2.46405 2.47831 2.48473 Alpha virt. eigenvalues -- 2.50126 2.51545 2.53191 2.54016 2.56269 Alpha virt. eigenvalues -- 2.57635 2.58639 2.59768 2.63157 2.65114 Alpha virt. eigenvalues -- 2.66439 2.66877 2.68875 2.71860 2.72324 Alpha virt. eigenvalues -- 2.73797 2.74375 2.75001 2.77402 2.79842 Alpha virt. eigenvalues -- 2.82463 2.83761 2.86086 2.87251 2.88151 Alpha virt. eigenvalues -- 2.90941 2.93467 2.95795 2.96976 2.99371 Alpha virt. eigenvalues -- 3.00231 3.03411 3.04208 3.06479 3.08318 Alpha virt. eigenvalues -- 3.12455 3.12830 3.17432 3.19271 3.20097 Alpha virt. eigenvalues -- 3.22603 3.22829 3.24914 3.26038 3.28797 Alpha virt. eigenvalues -- 3.29638 3.30105 3.31814 3.33010 3.34226 Alpha virt. eigenvalues -- 3.36602 3.39658 3.40447 3.41300 3.44260 Alpha virt. eigenvalues -- 3.45479 3.46336 3.46912 3.47868 3.49908 Alpha virt. eigenvalues -- 3.50854 3.51892 3.52915 3.54422 3.55425 Alpha virt. eigenvalues -- 3.56298 3.56965 3.58355 3.61254 3.62227 Alpha virt. eigenvalues -- 3.62755 3.63941 3.65488 3.67124 3.68016 Alpha virt. eigenvalues -- 3.69197 3.70352 3.71374 3.72074 3.74219 Alpha virt. eigenvalues -- 3.74632 3.75469 3.77990 3.79435 3.80473 Alpha virt. eigenvalues -- 3.81094 3.83666 3.85365 3.86677 3.87105 Alpha virt. eigenvalues -- 3.87763 3.89084 3.93048 3.94020 3.95359 Alpha virt. eigenvalues -- 3.96171 3.97451 3.97971 4.01855 4.01973 Alpha virt. eigenvalues -- 4.03230 4.04824 4.05547 4.06553 4.08175 Alpha virt. eigenvalues -- 4.09153 4.09424 4.11196 4.11755 4.12474 Alpha virt. eigenvalues -- 4.13922 4.15233 4.16053 4.16243 4.18088 Alpha virt. eigenvalues -- 4.21381 4.22322 4.23820 4.24616 4.27296 Alpha virt. eigenvalues -- 4.29212 4.30284 4.31429 4.32814 4.34387 Alpha virt. eigenvalues -- 4.35581 4.37019 4.39683 4.40269 4.41335 Alpha virt. eigenvalues -- 4.43830 4.45158 4.46212 4.48126 4.51400 Alpha virt. eigenvalues -- 4.51924 4.54067 4.54446 4.55124 4.58753 Alpha virt. eigenvalues -- 4.59458 4.60321 4.61804 4.62945 4.63456 Alpha virt. eigenvalues -- 4.65894 4.67242 4.69027 4.69126 4.70783 Alpha virt. eigenvalues -- 4.72131 4.73249 4.77573 4.77964 4.78584 Alpha virt. eigenvalues -- 4.81416 4.83666 4.84338 4.86395 4.89119 Alpha virt. eigenvalues -- 4.91364 4.92928 4.94753 4.95302 4.95794 Alpha virt. eigenvalues -- 4.97781 5.00705 5.01419 5.03200 5.03863 Alpha virt. eigenvalues -- 5.08583 5.09033 5.10354 5.12447 5.13162 Alpha virt. eigenvalues -- 5.14307 5.16672 5.18640 5.19304 5.19659 Alpha virt. eigenvalues -- 5.20673 5.21920 5.22809 5.25200 5.27218 Alpha virt. eigenvalues -- 5.29037 5.29255 5.31229 5.34609 5.35287 Alpha virt. eigenvalues -- 5.37152 5.41233 5.41743 5.45711 5.48164 Alpha virt. eigenvalues -- 5.51858 5.54425 5.55012 5.57937 5.60294 Alpha virt. eigenvalues -- 5.63125 5.65226 5.68324 5.71264 5.76545 Alpha virt. eigenvalues -- 5.77352 5.80308 5.82703 5.86272 5.88876 Alpha virt. eigenvalues -- 5.90441 5.92125 5.94460 5.96896 5.97750 Alpha virt. eigenvalues -- 6.01090 6.01300 6.05758 6.06702 6.11473 Alpha virt. eigenvalues -- 6.19183 6.20613 6.22557 6.26166 6.28903 Alpha virt. eigenvalues -- 6.31218 6.31892 6.35431 6.41637 6.44440 Alpha virt. eigenvalues -- 6.47503 6.48639 6.49471 6.51478 6.54886 Alpha virt. eigenvalues -- 6.57187 6.58324 6.61076 6.63029 6.66229 Alpha virt. eigenvalues -- 6.68798 6.69332 6.72252 6.73548 6.78246 Alpha virt. eigenvalues -- 6.79073 6.80816 6.82404 6.89825 6.90973 Alpha virt. eigenvalues -- 6.92830 6.94550 6.96572 6.99943 7.01936 Alpha virt. eigenvalues -- 7.04439 7.09094 7.12643 7.17120 7.19177 Alpha virt. eigenvalues -- 7.20133 7.25357 7.30230 7.33331 7.35045 Alpha virt. eigenvalues -- 7.38072 7.45802 7.47800 7.59122 7.75156 Alpha virt. eigenvalues -- 7.80432 7.86718 7.96651 8.22099 8.30894 Alpha virt. eigenvalues -- 8.36631 13.47348 15.07167 15.41991 15.63965 Alpha virt. eigenvalues -- 17.44018 17.60833 18.06977 18.45174 19.00513 Beta occ. eigenvalues -- -19.36208 -19.31816 -19.31600 -19.30407 -10.35865 Beta occ. eigenvalues -- -10.34998 -10.30132 -10.28547 -10.28423 -1.27816 Beta occ. eigenvalues -- -1.24242 -1.02894 -0.96555 -0.88096 -0.84127 Beta occ. eigenvalues -- -0.80290 -0.72249 -0.67617 -0.64638 -0.60521 Beta occ. eigenvalues -- -0.58565 -0.57065 -0.55974 -0.55346 -0.51945 Beta occ. eigenvalues -- -0.50045 -0.48868 -0.47949 -0.47555 -0.47393 Beta occ. eigenvalues -- -0.45672 -0.43649 -0.41601 -0.39860 -0.35984 Beta occ. eigenvalues -- -0.34708 Beta virt. eigenvalues -- -0.03141 0.02799 0.03356 0.03843 0.04404 Beta virt. eigenvalues -- 0.05264 0.05639 0.05803 0.06221 0.07421 Beta virt. eigenvalues -- 0.07870 0.08350 0.09663 0.10595 0.10977 Beta virt. eigenvalues -- 0.11180 0.11483 0.11874 0.12133 0.13109 Beta virt. eigenvalues -- 0.13373 0.13567 0.13882 0.14255 0.15079 Beta virt. eigenvalues -- 0.15412 0.15666 0.15983 0.16391 0.16747 Beta virt. eigenvalues -- 0.18089 0.18406 0.18854 0.19530 0.19994 Beta virt. eigenvalues -- 0.20344 0.21045 0.21387 0.22161 0.22499 Beta virt. eigenvalues -- 0.23426 0.23886 0.24257 0.25031 0.25214 Beta virt. eigenvalues -- 0.25701 0.25997 0.26384 0.27307 0.27605 Beta virt. eigenvalues -- 0.27861 0.28319 0.28811 0.29796 0.30255 Beta virt. eigenvalues -- 0.30402 0.31285 0.31639 0.32437 0.32746 Beta virt. eigenvalues -- 0.33025 0.33213 0.34529 0.34908 0.35072 Beta virt. eigenvalues -- 0.36007 0.36506 0.36633 0.37156 0.37598 Beta virt. eigenvalues -- 0.38088 0.38660 0.39122 0.39368 0.39815 Beta virt. eigenvalues -- 0.40140 0.40656 0.41390 0.41650 0.42000 Beta virt. eigenvalues -- 0.42575 0.43131 0.43389 0.43581 0.44433 Beta virt. eigenvalues -- 0.44789 0.45255 0.45690 0.46346 0.46830 Beta virt. eigenvalues -- 0.47336 0.47944 0.48496 0.48962 0.49459 Beta virt. eigenvalues -- 0.49843 0.50886 0.51187 0.51972 0.52120 Beta virt. eigenvalues -- 0.52726 0.53547 0.54000 0.54295 0.54561 Beta virt. eigenvalues -- 0.55272 0.56029 0.56635 0.56995 0.57757 Beta virt. eigenvalues -- 0.58742 0.59369 0.59483 0.60287 0.60789 Beta virt. eigenvalues -- 0.61597 0.61897 0.62664 0.63099 0.63599 Beta virt. eigenvalues -- 0.65136 0.66068 0.66338 0.67516 0.68489 Beta virt. eigenvalues -- 0.69248 0.70366 0.72128 0.72380 0.72826 Beta virt. eigenvalues -- 0.73134 0.73966 0.74495 0.75633 0.76216 Beta virt. eigenvalues -- 0.76766 0.77063 0.78028 0.78764 0.80057 Beta virt. eigenvalues -- 0.80153 0.80449 0.81216 0.81761 0.82215 Beta virt. eigenvalues -- 0.83030 0.83437 0.84043 0.85168 0.85480 Beta virt. eigenvalues -- 0.86091 0.86597 0.87172 0.88273 0.88535 Beta virt. eigenvalues -- 0.89105 0.89559 0.90150 0.90723 0.91011 Beta virt. eigenvalues -- 0.92441 0.93066 0.93189 0.93868 0.94715 Beta virt. eigenvalues -- 0.95373 0.95694 0.96553 0.96992 0.97782 Beta virt. eigenvalues -- 0.98381 0.98672 0.98918 0.99776 1.00726 Beta virt. eigenvalues -- 1.01477 1.01819 1.02481 1.02833 1.04117 Beta virt. eigenvalues -- 1.04622 1.04748 1.04853 1.06792 1.07066 Beta virt. eigenvalues -- 1.07942 1.08446 1.09307 1.09379 1.10034 Beta virt. eigenvalues -- 1.11095 1.11948 1.12600 1.12813 1.14192 Beta virt. eigenvalues -- 1.15448 1.15922 1.16269 1.17234 1.17313 Beta virt. eigenvalues -- 1.18244 1.19017 1.19777 1.20742 1.21443 Beta virt. eigenvalues -- 1.21682 1.22230 1.23245 1.24527 1.25466 Beta virt. eigenvalues -- 1.25902 1.26839 1.27815 1.28415 1.29570 Beta virt. eigenvalues -- 1.30111 1.31146 1.32069 1.32771 1.34270 Beta virt. eigenvalues -- 1.35158 1.35571 1.35755 1.36852 1.37838 Beta virt. eigenvalues -- 1.38064 1.39104 1.40268 1.40878 1.41705 Beta virt. eigenvalues -- 1.42432 1.43194 1.44025 1.45046 1.45368 Beta virt. eigenvalues -- 1.46391 1.47422 1.48193 1.49235 1.49658 Beta virt. eigenvalues -- 1.50782 1.51242 1.52124 1.52879 1.53122 Beta virt. eigenvalues -- 1.54232 1.54759 1.55129 1.55285 1.56485 Beta virt. eigenvalues -- 1.57325 1.58061 1.59015 1.59448 1.60486 Beta virt. eigenvalues -- 1.60988 1.61847 1.62717 1.63337 1.63662 Beta virt. eigenvalues -- 1.64567 1.65495 1.66283 1.67018 1.68410 Beta virt. eigenvalues -- 1.69015 1.69181 1.69767 1.70822 1.72058 Beta virt. eigenvalues -- 1.72646 1.72933 1.74313 1.75328 1.76537 Beta virt. eigenvalues -- 1.76575 1.78134 1.78892 1.79709 1.80984 Beta virt. eigenvalues -- 1.81821 1.82482 1.83664 1.84095 1.85278 Beta virt. eigenvalues -- 1.86061 1.86343 1.87123 1.88225 1.89694 Beta virt. eigenvalues -- 1.90149 1.91364 1.92915 1.93488 1.94270 Beta virt. eigenvalues -- 1.94560 1.95605 1.96835 1.97607 2.00473 Beta virt. eigenvalues -- 2.00537 2.00694 2.02697 2.03961 2.05487 Beta virt. eigenvalues -- 2.06132 2.06630 2.08327 2.08810 2.09054 Beta virt. eigenvalues -- 2.11171 2.11618 2.11863 2.13224 2.14620 Beta virt. eigenvalues -- 2.15312 2.15957 2.17147 2.17415 2.18404 Beta virt. eigenvalues -- 2.20404 2.20633 2.22469 2.24244 2.25220 Beta virt. eigenvalues -- 2.25512 2.26985 2.27712 2.28084 2.29025 Beta virt. eigenvalues -- 2.30767 2.32490 2.32726 2.33830 2.34893 Beta virt. eigenvalues -- 2.35101 2.36918 2.38106 2.39642 2.40624 Beta virt. eigenvalues -- 2.41607 2.44141 2.45158 2.46566 2.48134 Beta virt. eigenvalues -- 2.48598 2.50508 2.51692 2.53458 2.54412 Beta virt. eigenvalues -- 2.56538 2.57876 2.58911 2.59999 2.63327 Beta virt. eigenvalues -- 2.65438 2.66723 2.67091 2.68998 2.72025 Beta virt. eigenvalues -- 2.72547 2.74114 2.74493 2.75263 2.77776 Beta virt. eigenvalues -- 2.79947 2.82718 2.84018 2.86254 2.87413 Beta virt. eigenvalues -- 2.88553 2.91239 2.93646 2.95906 2.97142 Beta virt. eigenvalues -- 2.99626 3.00491 3.03521 3.04806 3.06744 Beta virt. eigenvalues -- 3.08515 3.12532 3.12875 3.17543 3.19366 Beta virt. eigenvalues -- 3.20188 3.22696 3.23245 3.24976 3.26317 Beta virt. eigenvalues -- 3.29524 3.29704 3.30434 3.32055 3.33262 Beta virt. eigenvalues -- 3.34556 3.36874 3.39689 3.40549 3.41503 Beta virt. eigenvalues -- 3.44471 3.45593 3.46440 3.46984 3.47916 Beta virt. eigenvalues -- 3.49956 3.50964 3.51974 3.52963 3.54497 Beta virt. eigenvalues -- 3.55543 3.56384 3.57019 3.58394 3.61321 Beta virt. eigenvalues -- 3.62266 3.62882 3.64003 3.65579 3.67169 Beta virt. eigenvalues -- 3.68050 3.69240 3.70381 3.71471 3.72114 Beta virt. eigenvalues -- 3.74275 3.74679 3.75505 3.78010 3.79496 Beta virt. eigenvalues -- 3.80489 3.81168 3.83743 3.85452 3.86788 Beta virt. eigenvalues -- 3.87180 3.87834 3.89150 3.93105 3.94079 Beta virt. eigenvalues -- 3.95454 3.96267 3.97509 3.98110 4.01884 Beta virt. eigenvalues -- 4.02081 4.03300 4.04885 4.05643 4.06598 Beta virt. eigenvalues -- 4.08247 4.09222 4.09477 4.11246 4.11840 Beta virt. eigenvalues -- 4.12516 4.14004 4.15307 4.16182 4.16375 Beta virt. eigenvalues -- 4.18289 4.21570 4.22391 4.23919 4.24831 Beta virt. eigenvalues -- 4.27431 4.29326 4.30690 4.31518 4.33124 Beta virt. eigenvalues -- 4.34484 4.35669 4.37409 4.39795 4.40657 Beta virt. eigenvalues -- 4.41684 4.44279 4.45248 4.46917 4.48280 Beta virt. eigenvalues -- 4.51700 4.52117 4.54316 4.54701 4.55182 Beta virt. eigenvalues -- 4.59139 4.59544 4.60409 4.62018 4.63231 Beta virt. eigenvalues -- 4.63592 4.66353 4.67408 4.69103 4.69377 Beta virt. eigenvalues -- 4.71013 4.72425 4.73387 4.77831 4.78395 Beta virt. eigenvalues -- 4.78995 4.81477 4.83831 4.84746 4.86974 Beta virt. eigenvalues -- 4.89315 4.91561 4.93048 4.94921 4.95337 Beta virt. eigenvalues -- 4.95864 4.97844 5.00761 5.01651 5.03257 Beta virt. eigenvalues -- 5.03968 5.08627 5.09098 5.10501 5.12503 Beta virt. eigenvalues -- 5.13237 5.14440 5.16744 5.18662 5.19367 Beta virt. eigenvalues -- 5.19680 5.20794 5.21941 5.22864 5.25242 Beta virt. eigenvalues -- 5.27239 5.29065 5.29316 5.31294 5.34668 Beta virt. eigenvalues -- 5.35393 5.37189 5.41297 5.41774 5.45732 Beta virt. eigenvalues -- 5.48214 5.51872 5.54468 5.55041 5.57983 Beta virt. eigenvalues -- 5.60375 5.63185 5.65461 5.68347 5.71432 Beta virt. eigenvalues -- 5.76696 5.77411 5.80666 5.82966 5.86929 Beta virt. eigenvalues -- 5.89004 5.90656 5.92361 5.94621 5.97036 Beta virt. eigenvalues -- 5.99430 6.01461 6.01920 6.06422 6.07235 Beta virt. eigenvalues -- 6.11611 6.19263 6.21792 6.25332 6.29148 Beta virt. eigenvalues -- 6.29492 6.32706 6.33620 6.35804 6.42325 Beta virt. eigenvalues -- 6.44550 6.47730 6.48940 6.50801 6.53593 Beta virt. eigenvalues -- 6.55571 6.57511 6.58511 6.61849 6.64405 Beta virt. eigenvalues -- 6.68363 6.68995 6.70490 6.72584 6.74466 Beta virt. eigenvalues -- 6.79392 6.81509 6.84474 6.85790 6.89859 Beta virt. eigenvalues -- 6.92572 6.92918 6.94596 6.99706 7.01380 Beta virt. eigenvalues -- 7.03325 7.05247 7.09376 7.12874 7.19191 Beta virt. eigenvalues -- 7.20157 7.22662 7.26372 7.32998 7.33369 Beta virt. eigenvalues -- 7.35403 7.39160 7.47365 7.49255 7.59344 Beta virt. eigenvalues -- 7.75215 7.81386 7.86751 7.97919 8.22103 Beta virt. eigenvalues -- 8.31913 8.36638 13.50176 15.08191 15.42385 Beta virt. eigenvalues -- 15.63966 17.44015 17.60824 18.06994 18.45174 Beta virt. eigenvalues -- 19.00528 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.363562 0.457200 -0.002417 0.006050 -0.020828 -0.016998 2 C 0.457200 6.626730 0.407971 0.467646 -0.499095 -0.169963 3 H -0.002417 0.407971 0.407706 -0.008538 -0.043932 -0.010437 4 H 0.006050 0.467646 -0.008538 0.381037 -0.069528 -0.016141 5 C -0.020828 -0.499095 -0.043932 -0.069528 5.783176 0.347790 6 H -0.016998 -0.169963 -0.010437 -0.016141 0.347790 0.563259 7 C -0.018303 0.035208 -0.003709 0.003758 -0.265242 -0.006219 8 H 0.000027 -0.017975 -0.000622 -0.003098 -0.070586 0.033337 9 H -0.015665 -0.032921 -0.009029 0.003319 -0.038553 -0.004542 10 C 0.000429 -0.069695 -0.003617 -0.007410 0.199535 0.006552 11 H 0.000054 0.000146 -0.000250 -0.000034 0.027520 0.000242 12 C 0.000539 0.011583 -0.000671 0.002597 -0.052366 -0.015194 13 H 0.000800 0.010281 0.000472 0.000462 -0.002161 -0.001726 14 H -0.000150 0.001310 -0.000175 0.000545 0.002423 -0.005494 15 H 0.000092 0.001098 0.000025 -0.000004 -0.007882 0.001586 16 O -0.009909 -0.014544 0.010001 0.002847 -0.052646 -0.005888 17 O -0.001540 -0.033881 0.001975 -0.020252 -0.027199 -0.020501 18 H -0.002344 -0.006419 0.000347 0.003881 -0.009420 0.016562 19 O 0.002917 0.012813 0.000857 0.000620 -0.009107 -0.013961 20 O 0.002222 0.004574 0.000924 -0.000081 -0.007154 0.006627 7 8 9 10 11 12 1 H -0.018303 0.000027 -0.015665 0.000429 0.000054 0.000539 2 C 0.035208 -0.017975 -0.032921 -0.069695 0.000146 0.011583 3 H -0.003709 -0.000622 -0.009029 -0.003617 -0.000250 -0.000671 4 H 0.003758 -0.003098 0.003319 -0.007410 -0.000034 0.002597 5 C -0.265242 -0.070586 -0.038553 0.199535 0.027520 -0.052366 6 H -0.006219 0.033337 -0.004542 0.006552 0.000242 -0.015194 7 C 6.124862 0.342041 0.436001 -0.152283 -0.103204 0.099781 8 H 0.342041 0.535641 -0.069594 -0.066834 -0.039862 0.026373 9 H 0.436001 -0.069594 0.555798 -0.036142 -0.027413 0.014079 10 C -0.152283 -0.066834 -0.036142 5.769793 0.402952 -0.260404 11 H -0.103204 -0.039862 -0.027413 0.402952 0.615311 -0.156926 12 C 0.099781 0.026373 0.014079 -0.260404 -0.156926 6.104108 13 H -0.062656 0.005086 -0.001741 0.017060 -0.006284 0.318607 14 H 0.008545 -0.008271 0.004081 -0.009191 0.001733 0.362654 15 H 0.006369 0.004761 -0.001828 -0.080297 -0.028268 0.526004 16 O 0.059255 -0.020536 0.010183 0.020013 0.001154 -0.025150 17 O -0.007450 -0.006774 -0.001315 -0.003876 0.000402 0.003366 18 H 0.001395 0.000048 0.000608 0.001914 -0.000066 0.000094 19 O 0.038831 0.007192 -0.008629 -0.011014 -0.147747 0.058738 20 O -0.006653 0.016828 -0.041943 -0.050763 0.027318 -0.003852 13 14 15 16 17 18 1 H 0.000800 -0.000150 0.000092 -0.009909 -0.001540 -0.002344 2 C 0.010281 0.001310 0.001098 -0.014544 -0.033881 -0.006419 3 H 0.000472 -0.000175 0.000025 0.010001 0.001975 0.000347 4 H 0.000462 0.000545 -0.000004 0.002847 -0.020252 0.003881 5 C -0.002161 0.002423 -0.007882 -0.052646 -0.027199 -0.009420 6 H -0.001726 -0.005494 0.001586 -0.005888 -0.020501 0.016562 7 C -0.062656 0.008545 0.006369 0.059255 -0.007450 0.001395 8 H 0.005086 -0.008271 0.004761 -0.020536 -0.006774 0.000048 9 H -0.001741 0.004081 -0.001828 0.010183 -0.001315 0.000608 10 C 0.017060 -0.009191 -0.080297 0.020013 -0.003876 0.001914 11 H -0.006284 0.001733 -0.028268 0.001154 0.000402 -0.000066 12 C 0.318607 0.362654 0.526004 -0.025150 0.003366 0.000094 13 H 0.417744 -0.000064 -0.012571 -0.037526 0.017065 -0.000914 14 H -0.000064 0.366249 -0.015915 0.000450 0.000570 -0.000348 15 H -0.012571 -0.015915 0.439414 -0.000492 -0.000702 0.000169 16 O -0.037526 0.000450 -0.000492 8.744097 -0.237110 0.045190 17 O 0.017065 0.000570 -0.000702 -0.237110 8.506848 0.164660 18 H -0.000914 -0.000348 0.000169 0.045190 0.164660 0.610440 19 O 0.020345 -0.002918 0.018582 -0.003539 0.000659 0.000086 20 O -0.003268 0.000006 -0.002585 -0.001277 -0.000258 -0.000045 19 20 1 H 0.002917 0.002222 2 C 0.012813 0.004574 3 H 0.000857 0.000924 4 H 0.000620 -0.000081 5 C -0.009107 -0.007154 6 H -0.013961 0.006627 7 C 0.038831 -0.006653 8 H 0.007192 0.016828 9 H -0.008629 -0.041943 10 C -0.011014 -0.050763 11 H -0.147747 0.027318 12 C 0.058738 -0.003852 13 H 0.020345 -0.003268 14 H -0.002918 0.000006 15 H 0.018582 -0.002585 16 O -0.003539 -0.001277 17 O 0.000659 -0.000258 18 H 0.000086 -0.000045 19 O 8.591905 -0.311261 20 O -0.311261 8.761834 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.000162 0.000005 -0.001611 0.001354 0.000096 -0.000706 2 C 0.000005 0.006675 -0.002505 0.000589 0.000115 -0.001584 3 H -0.001611 -0.002505 0.002863 -0.001543 0.000099 0.002144 4 H 0.001354 0.000589 -0.001543 0.000509 0.001501 -0.001521 5 C 0.000096 0.000115 0.000099 0.001501 0.012994 -0.015242 6 H -0.000706 -0.001584 0.002144 -0.001521 -0.015242 0.015469 7 C -0.000102 -0.002649 -0.000316 -0.000992 0.007712 0.001459 8 H -0.001038 -0.002669 0.003127 -0.000715 -0.019874 0.010485 9 H 0.001482 0.000881 -0.002064 0.000317 0.011493 -0.006420 10 C -0.000259 0.000648 0.000503 0.000333 -0.003465 0.001080 11 H -0.000011 0.000375 0.000003 0.000050 0.001297 -0.001150 12 C 0.000170 0.000102 -0.000248 0.000027 -0.000846 -0.000233 13 H -0.000055 -0.000290 0.000018 -0.000054 0.000338 0.000340 14 H 0.000007 -0.000327 -0.000040 -0.000036 0.002567 -0.001000 15 H 0.000026 0.000220 0.000000 0.000014 -0.000229 0.000681 16 O 0.000198 0.000920 -0.000131 0.000093 0.001437 -0.002630 17 O -0.000017 0.000412 0.000085 0.000153 -0.000634 0.000110 18 H 0.000016 -0.000075 -0.000057 0.000111 0.000212 -0.000281 19 O 0.000070 0.000710 -0.000483 0.000141 0.012112 -0.009030 20 O -0.000234 -0.000924 0.000291 -0.000218 -0.006226 0.006206 7 8 9 10 11 12 1 H -0.000102 -0.001038 0.001482 -0.000259 -0.000011 0.000170 2 C -0.002649 -0.002669 0.000881 0.000648 0.000375 0.000102 3 H -0.000316 0.003127 -0.002064 0.000503 0.000003 -0.000248 4 H -0.000992 -0.000715 0.000317 0.000333 0.000050 0.000027 5 C 0.007712 -0.019874 0.011493 -0.003465 0.001297 -0.000846 6 H 0.001459 0.010485 -0.006420 0.001080 -0.001150 -0.000233 7 C 0.018003 -0.012847 -0.003263 0.009144 -0.004170 0.005132 8 H -0.012847 0.067099 -0.027443 -0.007592 -0.008251 0.001214 9 H -0.003263 -0.027443 0.011202 0.005442 0.003466 -0.001687 10 C 0.009144 -0.007592 0.005442 -0.006729 0.009329 -0.014341 11 H -0.004170 -0.008251 0.003466 0.009329 0.026368 -0.007961 12 C 0.005132 0.001214 -0.001687 -0.014341 -0.007961 0.013983 13 H 0.001383 -0.000995 -0.000134 0.003723 0.001077 -0.002558 14 H -0.003076 -0.003797 0.000748 0.006941 0.001813 -0.005084 15 H 0.000133 0.002349 -0.000666 -0.014707 -0.003936 0.009145 16 O 0.001079 -0.000877 0.000415 -0.001304 -0.000074 -0.000203 17 O 0.000132 0.000088 -0.000056 -0.000386 0.000012 0.000118 18 H 0.000109 -0.000168 0.000054 -0.000084 -0.000004 0.000051 19 O -0.001172 -0.006042 0.006142 -0.013883 -0.017247 0.010312 20 O 0.001400 0.004607 -0.004688 0.009979 0.002616 -0.003741 13 14 15 16 17 18 1 H -0.000055 0.000007 0.000026 0.000198 -0.000017 0.000016 2 C -0.000290 -0.000327 0.000220 0.000920 0.000412 -0.000075 3 H 0.000018 -0.000040 0.000000 -0.000131 0.000085 -0.000057 4 H -0.000054 -0.000036 0.000014 0.000093 0.000153 0.000111 5 C 0.000338 0.002567 -0.000229 0.001437 -0.000634 0.000212 6 H 0.000340 -0.001000 0.000681 -0.002630 0.000110 -0.000281 7 C 0.001383 -0.003076 0.000133 0.001079 0.000132 0.000109 8 H -0.000995 -0.003797 0.002349 -0.000877 0.000088 -0.000168 9 H -0.000134 0.000748 -0.000666 0.000415 -0.000056 0.000054 10 C 0.003723 0.006941 -0.014707 -0.001304 -0.000386 -0.000084 11 H 0.001077 0.001813 -0.003936 -0.000074 0.000012 -0.000004 12 C -0.002558 -0.005084 0.009145 -0.000203 0.000118 0.000051 13 H -0.003614 0.003077 -0.001677 0.000264 -0.000013 -0.000015 14 H 0.003077 0.002159 -0.004497 0.000312 0.000024 0.000040 15 H -0.001677 -0.004497 0.009178 -0.000094 -0.000019 -0.000002 16 O 0.000264 0.000312 -0.000094 0.000264 -0.000029 0.000037 17 O -0.000013 0.000024 -0.000019 -0.000029 -0.000150 -0.000028 18 H -0.000015 0.000040 -0.000002 0.000037 -0.000028 0.000069 19 O -0.001773 -0.000394 0.006152 0.001181 -0.000009 0.000045 20 O -0.000188 0.000097 -0.000333 -0.000244 -0.000006 -0.000009 19 20 1 H 0.000070 -0.000234 2 C 0.000710 -0.000924 3 H -0.000483 0.000291 4 H 0.000141 -0.000218 5 C 0.012112 -0.006226 6 H -0.009030 0.006206 7 C -0.001172 0.001400 8 H -0.006042 0.004607 9 H 0.006142 -0.004688 10 C -0.013883 0.009979 11 H -0.017247 0.002616 12 C 0.010312 -0.003741 13 H -0.001773 -0.000188 14 H -0.000394 0.000097 15 H 0.006152 -0.000333 16 O 0.001181 -0.000244 17 O -0.000009 -0.000006 18 H 0.000045 -0.000009 19 O 0.470409 -0.169134 20 O -0.169134 0.867709 Mulliken charges and spin densities: 1 2 1 H 0.254262 -0.000447 2 C -1.192070 0.000632 3 H 0.253119 0.000137 4 H 0.252325 0.000114 5 C 0.815255 0.005457 6 H 0.311109 -0.001824 7 C -0.530325 0.017101 8 H 0.332818 -0.003339 9 H 0.265245 -0.004778 10 C 0.333277 -0.015627 11 H 0.433223 0.003603 12 C -1.013960 0.003352 13 H 0.320989 -0.001146 14 H 0.293959 -0.000465 15 H 0.152441 0.001739 16 O -0.484574 0.000614 17 O -0.334689 -0.000211 18 H 0.174161 0.000021 19 O -0.245369 0.288107 20 O -0.391193 0.706961 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.432365 0.000435 5 C 1.126364 0.003633 7 C 0.067739 0.008983 10 C 0.766500 -0.012024 12 C -0.246572 0.003480 16 O -0.484574 0.000614 17 O -0.160528 -0.000190 19 O -0.245369 0.288107 20 O -0.391193 0.706961 Electronic spatial extent (au): = 1444.9391 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.0956 Y= 0.0726 Z= 1.9510 Tot= 2.8642 Quadrupole moment (field-independent basis, Debye-Ang): XX= -53.9286 YY= -55.2641 ZZ= -55.4787 XY= -6.7888 XZ= -2.6300 YZ= 0.2586 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.9618 YY= -0.3736 ZZ= -0.5882 XY= -6.7888 XZ= -2.6300 YZ= 0.2586 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 51.4285 YYY= 1.8588 ZZZ= -1.3905 XYY= -1.3125 XXY= 10.6340 XXZ= 7.2871 XZZ= -0.9332 YZZ= 0.6640 YYZ= -0.2918 XYZ= 2.7657 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -953.3041 YYYY= -508.8440 ZZZZ= -178.6262 XXXY= 1.8766 XXXZ= -18.5717 YYYX= 13.0508 YYYZ= 3.0952 ZZZX= 3.2513 ZZZY= 1.8643 XXYY= -280.8674 XXZZ= -222.7932 YYZZ= -116.3534 XXYZ= -0.7352 YYXZ= 1.4472 ZZXY= 2.4518 N-N= 5.000669771652D+02 E-N=-2.167148033356D+03 KE= 4.950212020117D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00000 -0.00925 -0.00330 -0.00309 2 C(13) 0.00002 0.02415 0.00862 0.00805 3 H(1) 0.00007 0.31605 0.11277 0.10542 4 H(1) 0.00005 0.24472 0.08732 0.08163 5 C(13) 0.00002 0.02181 0.00778 0.00728 6 H(1) -0.00002 -0.09313 -0.03323 -0.03106 7 C(13) 0.00426 4.78764 1.70835 1.59699 8 H(1) -0.00034 -1.51795 -0.54164 -0.50633 9 H(1) -0.00032 -1.44396 -0.51524 -0.48165 10 C(13) -0.01005 -11.30168 -4.03272 -3.76983 11 H(1) 0.00333 14.89206 5.31386 4.96746 12 C(13) -0.00014 -0.15225 -0.05433 -0.05079 13 H(1) -0.00014 -0.64060 -0.22858 -0.21368 14 H(1) -0.00038 -1.70746 -0.60926 -0.56955 15 H(1) -0.00007 -0.30271 -0.10801 -0.10097 16 O(17) 0.00006 -0.03642 -0.01300 -0.01215 17 O(17) -0.00002 0.01317 0.00470 0.00439 18 H(1) 0.00001 0.03145 0.01122 0.01049 19 O(17) 0.04039 -24.48327 -8.73624 -8.16674 20 O(17) 0.03996 -24.22196 -8.64300 -8.07958 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.003057 -0.000793 -0.002265 2 Atom 0.002966 -0.001403 -0.001563 3 Atom 0.001795 -0.001006 -0.000788 4 Atom 0.002057 -0.000935 -0.001122 5 Atom 0.006397 -0.003671 -0.002726 6 Atom 0.009914 -0.004984 -0.004931 7 Atom 0.002276 0.003277 -0.005553 8 Atom 0.000333 -0.002577 0.002244 9 Atom 0.004188 -0.006067 0.001878 10 Atom -0.003634 -0.000200 0.003834 11 Atom -0.010111 -0.001254 0.011365 12 Atom -0.000384 0.004661 -0.004277 13 Atom 0.000587 0.003725 -0.004312 14 Atom -0.000799 0.001884 -0.001085 15 Atom -0.004250 0.008391 -0.004141 16 Atom 0.003458 -0.002174 -0.001283 17 Atom 0.001789 -0.000602 -0.001187 18 Atom 0.001238 -0.000564 -0.000673 19 Atom 0.889558 -0.207388 -0.682170 20 Atom 1.646904 -0.358903 -1.288001 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.002622 0.000565 -0.000266 2 Atom -0.001301 0.000756 -0.000028 3 Atom -0.000835 0.001196 -0.000344 4 Atom -0.000627 0.000000 -0.000006 5 Atom 0.000319 0.002203 -0.000052 6 Atom 0.000688 -0.002258 -0.000246 7 Atom -0.011324 0.014704 -0.008128 8 Atom 0.000907 0.004857 0.001455 9 Atom -0.001738 0.011971 -0.003316 10 Atom 0.007729 0.011241 0.007949 11 Atom 0.002726 0.003449 0.011728 12 Atom 0.006680 0.001567 0.003547 13 Atom 0.005983 -0.000026 0.000059 14 Atom 0.002540 0.001343 0.002467 15 Atom 0.001738 0.000337 0.002368 16 Atom 0.001631 0.001950 0.000228 17 Atom 0.000659 0.000202 0.000138 18 Atom 0.000434 0.000058 0.000017 19 Atom -1.047541 -0.421991 0.300861 20 Atom -1.921495 -0.773858 0.473385 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0023 -1.240 -0.442 -0.414 -0.1212 -0.0352 0.9920 1 H(1) Bbb -0.0021 -1.130 -0.403 -0.377 0.4428 0.8925 0.0858 Bcc 0.0044 2.371 0.846 0.791 0.8884 -0.4496 0.0926 Baa -0.0019 -0.254 -0.091 -0.085 0.2924 0.7404 -0.6053 2 C(13) Bbb -0.0015 -0.207 -0.074 -0.069 0.0480 0.6208 0.7825 Bcc 0.0034 0.461 0.164 0.154 0.9551 -0.2579 0.1460 Baa -0.0013 -0.675 -0.241 -0.225 -0.2010 0.4837 0.8519 3 H(1) Bbb -0.0012 -0.656 -0.234 -0.219 0.3840 0.8389 -0.3857 Bcc 0.0025 1.332 0.475 0.444 0.9012 -0.2496 0.3543 Baa -0.0011 -0.599 -0.214 -0.200 0.0177 0.0895 0.9958 4 H(1) Bbb -0.0011 -0.566 -0.202 -0.189 0.1963 0.9763 -0.0912 Bcc 0.0022 1.165 0.416 0.389 0.9804 -0.1971 0.0003 Baa -0.0037 -0.498 -0.178 -0.166 -0.0816 0.9688 0.2340 5 C(13) Bbb -0.0032 -0.429 -0.153 -0.143 -0.2091 -0.2462 0.9464 Bcc 0.0069 0.927 0.331 0.309 0.9745 0.0283 0.2227 Baa -0.0053 -2.844 -1.015 -0.949 0.1152 0.4126 0.9036 6 H(1) Bbb -0.0050 -2.643 -0.943 -0.881 -0.1032 0.9097 -0.4022 Bcc 0.0103 5.487 1.958 1.830 0.9880 0.0469 -0.1474 Baa -0.0169 -2.264 -0.808 -0.755 -0.6210 -0.0331 0.7831 7 C(13) Bbb -0.0064 -0.860 -0.307 -0.287 0.4312 0.8199 0.3766 Bcc 0.0233 3.124 1.115 1.042 0.6545 -0.5716 0.4949 Baa -0.0037 -1.985 -0.708 -0.662 0.7188 0.2537 -0.6473 8 H(1) Bbb -0.0028 -1.512 -0.540 -0.504 -0.3118 0.9498 0.0260 Bcc 0.0066 3.497 1.248 1.167 0.6214 0.1831 0.7618 Baa -0.0095 -5.095 -1.818 -1.699 -0.5744 0.3957 0.7166 9 H(1) Bbb -0.0061 -3.245 -1.158 -1.083 0.3800 0.9042 -0.1948 Bcc 0.0156 8.340 2.976 2.782 0.7250 -0.1604 0.6698 Baa -0.0121 -1.627 -0.580 -0.543 0.8458 -0.2262 -0.4832 10 C(13) Bbb -0.0063 -0.847 -0.302 -0.282 -0.0917 0.8306 -0.5493 Bcc 0.0184 2.473 0.883 0.825 0.5256 0.5089 0.6818 Baa -0.0109 -5.807 -2.072 -1.937 0.9669 -0.2546 -0.0157 11 H(1) Bbb -0.0081 -4.344 -1.550 -1.449 0.2078 0.8217 -0.5308 Bcc 0.0190 10.151 3.622 3.386 0.1480 0.5099 0.8474 Baa -0.0059 -0.786 -0.280 -0.262 0.4171 -0.5170 0.7475 12 C(13) Bbb -0.0044 -0.593 -0.212 -0.198 0.7310 -0.2979 -0.6139 Bcc 0.0103 1.379 0.492 0.460 0.5400 0.8025 0.2537 Baa -0.0043 -2.307 -0.823 -0.769 0.1476 -0.1169 0.9821 13 H(1) Bbb -0.0040 -2.144 -0.765 -0.715 0.7779 -0.5996 -0.1882 Bcc 0.0083 4.451 1.588 1.485 0.6109 0.7917 0.0024 Baa -0.0025 -1.336 -0.477 -0.445 0.2778 -0.5880 0.7596 14 H(1) Bbb -0.0023 -1.205 -0.430 -0.402 0.8439 -0.2284 -0.4854 Bcc 0.0048 2.541 0.907 0.848 0.4589 0.7759 0.4328 Baa -0.0046 -2.442 -0.871 -0.815 -0.2000 -0.1500 0.9683 15 H(1) Bbb -0.0045 -2.391 -0.853 -0.798 0.9709 -0.1633 0.1752 Bcc 0.0091 4.834 1.725 1.612 0.1318 0.9751 0.1783 Baa -0.0027 0.196 0.070 0.065 -0.3347 0.8878 0.3159 16 O(17) Bbb -0.0018 0.133 0.047 0.044 -0.2073 -0.3964 0.8944 Bcc 0.0045 -0.329 -0.117 -0.110 0.9192 0.2338 0.3167 Baa -0.0012 0.088 0.031 0.029 -0.0235 -0.1937 0.9808 17 O(17) Bbb -0.0008 0.055 0.020 0.018 -0.2598 0.9485 0.1811 Bcc 0.0020 -0.143 -0.051 -0.048 0.9654 0.2505 0.0726 Baa -0.0007 -0.361 -0.129 -0.120 0.0309 -0.2646 0.9639 18 H(1) Bbb -0.0007 -0.353 -0.126 -0.118 -0.2222 0.9384 0.2647 Bcc 0.0013 0.714 0.255 0.238 0.9745 0.2224 0.0298 Baa -0.8632 62.463 22.288 20.836 0.3584 0.7962 -0.4875 19 O(17) Bbb -0.7754 56.107 20.020 18.715 0.4209 0.3283 0.8456 Bcc 1.6386 -118.571 -42.309 -39.551 0.8333 -0.5083 -0.2174 Baa -1.5238 110.260 39.343 36.779 0.5020 0.8610 -0.0810 20 O(17) Bbb -1.4795 107.053 38.199 35.709 0.2192 -0.0361 0.9750 Bcc 3.0032 -217.313 -77.543 -72.488 0.8366 -0.5073 -0.2068 --------------------------------------------------------------------------------- 1\1\GINC-NODE358\FOpt\UwB97XD\Aug-CC-pVTZ\C5H11O4(2)\ROOT\11-Aug-2017\ 0\\# opt freq int=ultrafine wb97xd/aug-cc-pvtz\\Titel\\0,2\H,1.1177920 401,-2.6124959938,-0.1800143933\C,1.7176343969,-1.7561193557,0.1273725 309\H,2.0222159714,-1.9001402673,1.1652749609\H,2.6054976773,-1.727553 297,-0.5026657177\C,0.9141002935,-0.4773949347,-0.0192755102\H,0.58028 71876,-0.365178409,-1.0541334768\C,-0.2787989074,-0.4302445599,0.92845 03908\H,0.0685007072,-0.1100411027,1.9134055045\H,-0.6769149237,-1.437 7877174,1.0471292923\C,-1.4289242241,0.4699388903,0.5031220715\H,-2.20 89484104,0.4283422439,1.2638988925\C,-1.076992587,1.9017060688,0.17041 87803\H,-0.3760638941,1.9538025917,-0.6603483898\H,-0.6027861087,2.368 9705065,1.0315388795\H,-1.9748676602,2.4615594632,-0.0859996811\O,1.69 22390654,0.6724944261,0.3179810256\O,2.6286723427,0.9031540045,-0.7292 827997\H,3.4590080051,0.6679638668,-0.3039240957\O,-2.0436963084,-0.07 12024568,-0.7120324752\O,-2.6424786633,-1.2043889675,-0.4979767891\\Ve rsion=EM64L-G09RevD.01\State=2-A\HF=-497.8655885\S2=0.754627\S2-1=0.\S 2A=0.750014\RMSD=5.534e-09\RMSF=1.693e-05\Dipole=0.8204836,0.0368813,0 .7715266\Quadrupole=0.8869043,-0.433493,-0.4534113,-5.019456,-1.980115 2,0.139777\PG=C01 [X(C5H11O4)]\\@ TWO ROADS DIVERGED IN A WOOD, AND I-- I TOOK THE ONE LESS TRAVELED BY, AND THAT HAS MADE ALL THE DIFFERENCE. -- ROBERT FROST Job cpu time: 2 days 9 hours 4 minutes 38.8 seconds. File lengths (MBytes): RWF= 472 Int= 0 D2E= 0 Chk= 39 Scr= 1 Normal termination of Gaussian 09 at Fri Aug 11 04:47:44 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-r004.chk" ----- Titel ----- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. H,0,1.1177920401,-2.6124959938,-0.1800143933 C,0,1.7176343969,-1.7561193557,0.1273725309 H,0,2.0222159714,-1.9001402673,1.1652749609 H,0,2.6054976773,-1.727553297,-0.5026657177 C,0,0.9141002935,-0.4773949347,-0.0192755102 H,0,0.5802871876,-0.365178409,-1.0541334768 C,0,-0.2787989074,-0.4302445599,0.9284503908 H,0,0.0685007072,-0.1100411027,1.9134055045 H,0,-0.6769149237,-1.4377877174,1.0471292923 C,0,-1.4289242241,0.4699388903,0.5031220715 H,0,-2.2089484104,0.4283422439,1.2638988925 C,0,-1.076992587,1.9017060688,0.1704187803 H,0,-0.3760638941,1.9538025917,-0.6603483898 H,0,-0.6027861087,2.3689705065,1.0315388795 H,0,-1.9748676602,2.4615594632,-0.0859996811 O,0,1.6922390654,0.6724944261,0.3179810256 O,0,2.6286723427,0.9031540045,-0.7292827997 H,0,3.4590080051,0.6679638668,-0.3039240957 O,0,-2.0436963084,-0.0712024568,-0.7120324752 O,0,-2.6424786633,-1.2043889675,-0.4979767891 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0898 calculate D2E/DX2 analytically ! ! R2 R(2,3) 1.0912 calculate D2E/DX2 analytically ! ! R3 R(2,4) 1.0891 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.5173 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.0931 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.5243 calculate D2E/DX2 analytically ! ! R7 R(5,16) 1.4288 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0924 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.0898 calculate D2E/DX2 analytically ! ! R10 R(7,10) 1.5212 calculate D2E/DX2 analytically ! ! R11 R(10,11) 1.0904 calculate D2E/DX2 analytically ! ! R12 R(10,12) 1.5115 calculate D2E/DX2 analytically ! ! R13 R(10,19) 1.4654 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.0882 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.0885 calculate D2E/DX2 analytically ! ! R16 R(12,15) 1.0887 calculate D2E/DX2 analytically ! ! R17 R(16,17) 1.4237 calculate D2E/DX2 analytically ! ! R18 R(17,18) 0.9621 calculate D2E/DX2 analytically ! ! R19 R(19,20) 1.2994 calculate D2E/DX2 analytically ! ! A1 A(1,2,3) 108.5538 calculate D2E/DX2 analytically ! ! A2 A(1,2,4) 107.8281 calculate D2E/DX2 analytically ! ! A3 A(1,2,5) 110.0897 calculate D2E/DX2 analytically ! ! A4 A(3,2,4) 109.0356 calculate D2E/DX2 analytically ! ! A5 A(3,2,5) 110.5465 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 110.7147 calculate D2E/DX2 analytically ! ! A7 A(2,5,6) 109.86 calculate D2E/DX2 analytically ! ! A8 A(2,5,7) 112.3596 calculate D2E/DX2 analytically ! ! A9 A(2,5,16) 111.5314 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 110.2701 calculate D2E/DX2 analytically ! ! A11 A(6,5,16) 107.8874 calculate D2E/DX2 analytically ! ! A12 A(7,5,16) 104.7473 calculate D2E/DX2 analytically ! ! A13 A(5,7,8) 108.7154 calculate D2E/DX2 analytically ! ! A14 A(5,7,9) 108.9653 calculate D2E/DX2 analytically ! ! A15 A(5,7,10) 115.8592 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 106.7949 calculate D2E/DX2 analytically ! ! A17 A(8,7,10) 108.6039 calculate D2E/DX2 analytically ! ! A18 A(9,7,10) 107.5379 calculate D2E/DX2 analytically ! ! A19 A(7,10,11) 108.857 calculate D2E/DX2 analytically ! ! A20 A(7,10,12) 116.4914 calculate D2E/DX2 analytically ! ! A21 A(7,10,19) 109.3004 calculate D2E/DX2 analytically ! ! A22 A(11,10,12) 110.8722 calculate D2E/DX2 analytically ! ! A23 A(11,10,19) 105.3292 calculate D2E/DX2 analytically ! ! A24 A(12,10,19) 105.3647 calculate D2E/DX2 analytically ! ! A25 A(10,12,13) 111.3075 calculate D2E/DX2 analytically ! ! A26 A(10,12,14) 109.5089 calculate D2E/DX2 analytically ! ! A27 A(10,12,15) 110.2995 calculate D2E/DX2 analytically ! ! A28 A(13,12,14) 107.6262 calculate D2E/DX2 analytically ! ! A29 A(13,12,15) 109.0732 calculate D2E/DX2 analytically ! ! A30 A(14,12,15) 108.9576 calculate D2E/DX2 analytically ! ! A31 A(5,16,17) 108.3593 calculate D2E/DX2 analytically ! ! A32 A(16,17,18) 101.703 calculate D2E/DX2 analytically ! ! A33 A(10,19,20) 112.257 calculate D2E/DX2 analytically ! ! D1 D(1,2,5,6) -57.7668 calculate D2E/DX2 analytically ! ! D2 D(1,2,5,7) 65.3864 calculate D2E/DX2 analytically ! ! D3 D(1,2,5,16) -177.343 calculate D2E/DX2 analytically ! ! D4 D(3,2,5,6) -177.6948 calculate D2E/DX2 analytically ! ! D5 D(3,2,5,7) -54.5415 calculate D2E/DX2 analytically ! ! D6 D(3,2,5,16) 62.7291 calculate D2E/DX2 analytically ! ! D7 D(4,2,5,6) 61.3662 calculate D2E/DX2 analytically ! ! D8 D(4,2,5,7) -175.4805 calculate D2E/DX2 analytically ! ! D9 D(4,2,5,16) -58.2099 calculate D2E/DX2 analytically ! ! D10 D(2,5,7,8) 81.4288 calculate D2E/DX2 analytically ! ! D11 D(2,5,7,9) -34.612 calculate D2E/DX2 analytically ! ! D12 D(2,5,7,10) -155.9882 calculate D2E/DX2 analytically ! ! D13 D(6,5,7,8) -155.6483 calculate D2E/DX2 analytically ! ! D14 D(6,5,7,9) 88.3108 calculate D2E/DX2 analytically ! ! D15 D(6,5,7,10) -33.0653 calculate D2E/DX2 analytically ! ! D16 D(16,5,7,8) -39.8125 calculate D2E/DX2 analytically ! ! D17 D(16,5,7,9) -155.8534 calculate D2E/DX2 analytically ! ! D18 D(16,5,7,10) 82.7704 calculate D2E/DX2 analytically ! ! D19 D(2,5,16,17) 73.1244 calculate D2E/DX2 analytically ! ! D20 D(6,5,16,17) -47.6125 calculate D2E/DX2 analytically ! ! D21 D(7,5,16,17) -165.0901 calculate D2E/DX2 analytically ! ! D22 D(5,7,10,11) -179.2511 calculate D2E/DX2 analytically ! ! D23 D(5,7,10,12) -53.0316 calculate D2E/DX2 analytically ! ! D24 D(5,7,10,19) 66.1917 calculate D2E/DX2 analytically ! ! D25 D(8,7,10,11) -56.6093 calculate D2E/DX2 analytically ! ! D26 D(8,7,10,12) 69.6103 calculate D2E/DX2 analytically ! ! D27 D(8,7,10,19) -171.1664 calculate D2E/DX2 analytically ! ! D28 D(9,7,10,11) 58.6122 calculate D2E/DX2 analytically ! ! D29 D(9,7,10,12) -175.1683 calculate D2E/DX2 analytically ! ! D30 D(9,7,10,19) -55.945 calculate D2E/DX2 analytically ! ! D31 D(7,10,12,13) 60.76 calculate D2E/DX2 analytically ! ! D32 D(7,10,12,14) -58.122 calculate D2E/DX2 analytically ! ! D33 D(7,10,12,15) -178.0249 calculate D2E/DX2 analytically ! ! D34 D(11,10,12,13) -174.0333 calculate D2E/DX2 analytically ! ! D35 D(11,10,12,14) 67.0848 calculate D2E/DX2 analytically ! ! D36 D(11,10,12,15) -52.8182 calculate D2E/DX2 analytically ! ! D37 D(19,10,12,13) -60.5679 calculate D2E/DX2 analytically ! ! D38 D(19,10,12,14) -179.4499 calculate D2E/DX2 analytically ! ! D39 D(19,10,12,15) 60.6472 calculate D2E/DX2 analytically ! ! D40 D(7,10,19,20) 67.1702 calculate D2E/DX2 analytically ! ! D41 D(11,10,19,20) -49.6429 calculate D2E/DX2 analytically ! ! D42 D(12,10,19,20) -166.9297 calculate D2E/DX2 analytically ! ! D43 D(5,16,17,18) -109.7298 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 1.117792 -2.612496 -0.180014 2 6 0 1.717634 -1.756119 0.127373 3 1 0 2.022216 -1.900140 1.165275 4 1 0 2.605498 -1.727553 -0.502666 5 6 0 0.914100 -0.477395 -0.019276 6 1 0 0.580287 -0.365178 -1.054133 7 6 0 -0.278799 -0.430245 0.928450 8 1 0 0.068501 -0.110041 1.913406 9 1 0 -0.676915 -1.437788 1.047129 10 6 0 -1.428924 0.469939 0.503122 11 1 0 -2.208948 0.428342 1.263899 12 6 0 -1.076993 1.901706 0.170419 13 1 0 -0.376064 1.953803 -0.660348 14 1 0 -0.602786 2.368971 1.031539 15 1 0 -1.974868 2.461559 -0.086000 16 8 0 1.692239 0.672494 0.317981 17 8 0 2.628672 0.903154 -0.729283 18 1 0 3.459008 0.667964 -0.303924 19 8 0 -2.043696 -0.071202 -0.712032 20 8 0 -2.642479 -1.204389 -0.497977 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089807 0.000000 3 H 1.770660 1.091216 0.000000 4 H 1.760822 1.089066 1.775396 0.000000 5 C 2.150810 1.517336 2.157611 2.158098 0.000000 6 H 2.470512 2.150403 3.059582 2.502331 1.093140 7 C 2.818046 2.526938 2.740684 3.471350 1.524276 8 H 3.427200 2.935835 2.753390 3.858769 2.141318 9 H 2.471193 2.584793 2.740992 3.641437 2.142639 10 C 4.056334 3.872642 4.238643 4.702886 2.580718 11 H 4.732735 4.634827 4.830560 5.563050 3.495759 12 C 5.031690 4.603420 5.004884 5.213953 3.108144 13 H 4.828396 4.332159 4.892599 4.739932 2.825990 14 H 5.407704 4.818530 5.013365 5.424793 3.392190 15 H 5.943015 5.609716 6.047048 6.221095 4.121655 16 O 3.371817 2.436215 2.728597 2.695873 1.428806 17 O 3.865779 2.938636 3.437382 2.640552 2.312960 18 H 4.032129 3.015722 3.289084 2.550780 2.805250 19 O 4.090993 4.206085 4.837452 4.939872 3.064876 20 O 4.027841 4.439150 5.000985 5.273991 3.661547 6 7 8 9 10 6 H 0.000000 7 C 2.161689 0.000000 8 H 3.022136 1.092375 0.000000 9 H 2.673266 1.089828 1.751853 0.000000 10 C 2.675705 1.521191 2.137184 2.121528 0.000000 11 H 3.712517 2.138966 2.428681 2.424161 1.090390 12 C 3.063473 2.578705 2.897807 3.475759 1.511458 13 H 2.539163 2.866605 3.328858 3.809052 2.159637 14 H 3.636655 2.819787 2.715477 3.807512 2.137300 15 H 3.931481 3.502612 3.845270 4.263047 2.147480 16 O 2.048390 2.339593 2.407128 3.255432 3.133204 17 O 2.431065 3.602696 3.816392 4.422958 4.262697 18 H 3.149163 4.086075 4.125213 4.833776 4.958066 19 O 2.662470 2.436177 3.369838 2.613484 1.465394 20 O 3.376360 2.867224 3.789693 2.511029 2.297452 11 12 13 14 15 11 H 0.000000 12 C 2.155881 0.000000 13 H 3.064184 1.088205 0.000000 14 H 2.529780 1.088456 1.756773 0.000000 15 H 2.451732 1.088745 1.773095 1.772025 0.000000 16 O 4.021646 3.033378 2.622357 2.941825 4.100198 17 O 5.253646 3.941893 3.183874 3.961242 4.902553 18 H 5.885679 4.724661 4.060566 4.601636 5.726385 19 O 2.044788 2.367616 2.623798 3.327267 2.609892 20 O 2.440894 3.541938 3.890652 4.389608 3.748948 16 17 18 19 20 16 O 0.000000 17 O 1.423683 0.000000 18 H 1.873035 0.962134 0.000000 19 O 3.946039 4.772913 5.567106 0.000000 20 O 4.793564 5.681573 6.385257 1.299412 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 1.074406 -2.635414 -0.183113 2 6 0 1.688663 -1.786636 0.116789 3 1 0 1.995774 -1.929586 1.154094 4 1 0 2.573956 -1.775123 -0.517395 5 6 0 0.904088 -0.496595 -0.033357 6 1 0 0.567277 -0.384981 -1.067309 7 6 0 -0.283586 -0.425986 0.919461 8 1 0 0.073085 -0.105718 1.901040 9 1 0 -0.696494 -1.426652 1.045546 10 6 0 -1.421770 0.489333 0.494313 11 1 0 -2.198835 0.463861 1.258819 12 6 0 -1.049544 1.913696 0.152053 13 1 0 -0.351725 1.950491 -0.682144 14 1 0 -0.564305 2.378383 1.008409 15 1 0 -1.939932 2.485801 -0.103430 16 8 0 1.701239 0.643094 0.293974 17 8 0 2.636266 0.853635 -0.758770 18 1 0 3.464858 0.608113 -0.335856 19 8 0 -2.050311 -0.049018 -0.715023 20 8 0 -2.665341 -1.171717 -0.491958 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4189487 1.0061744 0.8182536 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 500.0791965964 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 500.0669771652 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.21D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-r004.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.865588487 A.U. after 1 cycles NFock= 1 Conv=0.32D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 667 NBasis= 667 NAE= 37 NBE= 36 NFC= 0 NFV= 0 NROrb= 667 NOA= 37 NOB= 36 NVA= 630 NVB= 631 **** Warning!!: The largest alpha MO coefficient is 0.78523682D+02 **** Warning!!: The largest beta MO coefficient is 0.77482754D+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= 6.07D+01 1.20D+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= 8.66D+00 3.76D-01. 60 vectors produced by pass 2 Test12= 7.31D-14 1.59D-09 XBig12= 4.22D-01 7.35D-02. 60 vectors produced by pass 3 Test12= 7.31D-14 1.59D-09 XBig12= 6.93D-03 9.10D-03. 60 vectors produced by pass 4 Test12= 7.31D-14 1.59D-09 XBig12= 9.20D-05 1.08D-03. 60 vectors produced by pass 5 Test12= 7.31D-14 1.59D-09 XBig12= 7.78D-07 9.11D-05. 60 vectors produced by pass 6 Test12= 7.31D-14 1.59D-09 XBig12= 8.77D-09 1.18D-05. 44 vectors produced by pass 7 Test12= 7.31D-14 1.59D-09 XBig12= 9.45D-11 1.10D-06. 3 vectors produced by pass 8 Test12= 7.31D-14 1.59D-09 XBig12= 8.75D-13 7.70D-08. 3 vectors produced by pass 9 Test12= 7.31D-14 1.59D-09 XBig12= 8.34D-15 5.65D-09. 3 vectors produced by pass 10 Test12= 7.31D-14 1.59D-09 XBig12= 3.53D-15 5.51D-09. 3 vectors produced by pass 11 Test12= 7.31D-14 1.59D-09 XBig12= 7.41D-15 6.95D-09. 3 vectors produced by pass 12 Test12= 7.31D-14 1.59D-09 XBig12= 1.80D-15 2.87D-09. 3 vectors produced by pass 13 Test12= 7.31D-14 1.59D-09 XBig12= 3.10D-15 5.34D-09. 3 vectors produced by pass 14 Test12= 7.31D-14 1.59D-09 XBig12= 3.43D-15 5.82D-09. 3 vectors produced by pass 15 Test12= 7.31D-14 1.59D-09 XBig12= 3.35D-15 3.82D-09. 3 vectors produced by pass 16 Test12= 7.31D-14 1.59D-09 XBig12= 2.55D-15 3.22D-09. 3 vectors produced by pass 17 Test12= 7.31D-14 1.59D-09 XBig12= 2.04D-15 2.74D-09. 3 vectors produced by pass 18 Test12= 7.31D-14 1.59D-09 XBig12= 1.23D-14 7.62D-09. 3 vectors produced by pass 19 Test12= 7.31D-14 1.59D-09 XBig12= 7.51D-15 6.12D-09. 3 vectors produced by pass 20 Test12= 7.31D-14 1.59D-09 XBig12= 1.19D-14 8.84D-09. 3 vectors produced by pass 21 Test12= 7.31D-14 1.59D-09 XBig12= 1.30D-14 9.93D-09. 3 vectors produced by pass 22 Test12= 7.31D-14 1.59D-09 XBig12= 5.69D-15 4.60D-09. 3 vectors produced by pass 23 Test12= 7.31D-14 1.59D-09 XBig12= 4.19D-15 4.01D-09. 3 vectors produced by pass 24 Test12= 7.31D-14 1.59D-09 XBig12= 1.01D-14 6.56D-09. 3 vectors produced by pass 25 Test12= 7.31D-14 1.59D-09 XBig12= 1.34D-14 6.76D-09. 3 vectors produced by pass 26 Test12= 7.31D-14 1.59D-09 XBig12= 9.18D-15 5.27D-09. 3 vectors produced by pass 27 Test12= 7.31D-14 1.59D-09 XBig12= 1.27D-14 6.02D-09. 3 vectors produced by pass 28 Test12= 7.31D-14 1.59D-09 XBig12= 7.69D-15 5.10D-09. 3 vectors produced by pass 29 Test12= 7.31D-14 1.59D-09 XBig12= 9.78D-15 7.83D-09. 3 vectors produced by pass 30 Test12= 7.31D-14 1.59D-09 XBig12= 8.12D-15 7.37D-09. 3 vectors produced by pass 31 Test12= 7.31D-14 1.59D-09 XBig12= 1.01D-14 6.46D-09. 3 vectors produced by pass 32 Test12= 7.31D-14 1.59D-09 XBig12= 8.55D-15 7.38D-09. 3 vectors produced by pass 33 Test12= 7.31D-14 1.59D-09 XBig12= 6.18D-15 4.31D-09. 3 vectors produced by pass 34 Test12= 7.31D-14 1.59D-09 XBig12= 1.38D-14 7.00D-09. 3 vectors produced by pass 35 Test12= 7.31D-14 1.59D-09 XBig12= 1.06D-14 4.93D-09. 3 vectors produced by pass 36 Test12= 7.31D-14 1.59D-09 XBig12= 1.07D-14 6.27D-09. 3 vectors produced by pass 37 Test12= 7.31D-14 1.59D-09 XBig12= 1.08D-14 4.82D-09. 3 vectors produced by pass 38 Test12= 7.31D-14 1.59D-09 XBig12= 1.28D-14 6.66D-09. 3 vectors produced by pass 39 Test12= 7.31D-14 1.59D-09 XBig12= 9.25D-15 6.05D-09. 3 vectors produced by pass 40 Test12= 7.31D-14 1.59D-09 XBig12= 1.03D-14 5.17D-09. 3 vectors produced by pass 41 Test12= 7.31D-14 1.59D-09 XBig12= 6.70D-15 3.86D-09. 3 vectors produced by pass 42 Test12= 7.31D-14 1.59D-09 XBig12= 6.67D-15 4.31D-09. 3 vectors produced by pass 43 Test12= 7.31D-14 1.59D-09 XBig12= 1.13D-14 5.25D-09. 3 vectors produced by pass 44 Test12= 7.31D-14 1.59D-09 XBig12= 1.22D-14 6.02D-09. 3 vectors produced by pass 45 Test12= 7.31D-14 1.59D-09 XBig12= 5.18D-15 3.65D-09. 3 vectors produced by pass 46 Test12= 7.31D-14 1.59D-09 XBig12= 5.56D-15 3.58D-09. 2 vectors produced by pass 47 Test12= 7.31D-14 1.59D-09 XBig12= 4.31D-15 2.72D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 583 with 63 vectors. Isotropic polarizability for W= 0.000000 83.05 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 -- -19.37104 -19.32081 -19.31817 -19.31600 -10.35830 Alpha occ. eigenvalues -- -10.34998 -10.30157 -10.28548 -10.28423 -1.30668 Alpha occ. eigenvalues -- -1.24244 -1.02939 -0.99045 -0.88868 -0.85101 Alpha occ. eigenvalues -- -0.80373 -0.72513 -0.68112 -0.64850 -0.62056 Alpha occ. eigenvalues -- -0.60263 -0.58331 -0.56251 -0.56059 -0.53612 Alpha occ. eigenvalues -- -0.51825 -0.49194 -0.48663 -0.47685 -0.47554 Alpha occ. eigenvalues -- -0.46130 -0.44364 -0.42329 -0.39864 -0.36674 Alpha occ. eigenvalues -- -0.36346 -0.35930 Alpha virt. eigenvalues -- 0.02792 0.03302 0.03838 0.04377 0.05185 Alpha virt. eigenvalues -- 0.05624 0.05784 0.06205 0.07413 0.07835 Alpha virt. eigenvalues -- 0.08345 0.09625 0.10499 0.10948 0.11171 Alpha virt. eigenvalues -- 0.11467 0.11831 0.12046 0.13023 0.13350 Alpha virt. eigenvalues -- 0.13552 0.13817 0.14207 0.14996 0.15325 Alpha virt. eigenvalues -- 0.15619 0.15952 0.16199 0.16713 0.17986 Alpha virt. eigenvalues -- 0.18274 0.18823 0.19405 0.19937 0.20310 Alpha virt. eigenvalues -- 0.20930 0.21361 0.22109 0.22482 0.22702 Alpha virt. eigenvalues -- 0.23805 0.24196 0.24913 0.25186 0.25522 Alpha virt. eigenvalues -- 0.25933 0.26171 0.27108 0.27481 0.27821 Alpha virt. eigenvalues -- 0.28024 0.28695 0.29717 0.30024 0.30338 Alpha virt. eigenvalues -- 0.31251 0.31576 0.32428 0.32743 0.32987 Alpha virt. eigenvalues -- 0.33169 0.34451 0.34865 0.35057 0.35982 Alpha virt. eigenvalues -- 0.36456 0.36572 0.37143 0.37561 0.38081 Alpha virt. eigenvalues -- 0.38632 0.39092 0.39352 0.39781 0.40122 Alpha virt. eigenvalues -- 0.40639 0.41352 0.41593 0.41960 0.42549 Alpha virt. eigenvalues -- 0.43092 0.43372 0.43551 0.44408 0.44771 Alpha virt. eigenvalues -- 0.45239 0.45634 0.46282 0.46798 0.47311 Alpha virt. eigenvalues -- 0.47918 0.48462 0.48873 0.49406 0.49809 Alpha virt. eigenvalues -- 0.50863 0.51142 0.51950 0.52088 0.52698 Alpha virt. eigenvalues -- 0.53516 0.53943 0.54269 0.54528 0.55248 Alpha virt. eigenvalues -- 0.56014 0.56596 0.56959 0.57712 0.58704 Alpha virt. eigenvalues -- 0.59258 0.59488 0.60246 0.60740 0.61536 Alpha virt. eigenvalues -- 0.61816 0.62626 0.63057 0.63565 0.65120 Alpha virt. eigenvalues -- 0.66022 0.66299 0.67431 0.68435 0.69220 Alpha virt. eigenvalues -- 0.70345 0.72002 0.72250 0.72764 0.72975 Alpha virt. eigenvalues -- 0.73875 0.74322 0.75612 0.76110 0.76646 Alpha virt. eigenvalues -- 0.76986 0.77898 0.78726 0.79886 0.80138 Alpha virt. eigenvalues -- 0.80397 0.81139 0.81672 0.82163 0.82919 Alpha virt. eigenvalues -- 0.83332 0.83919 0.85033 0.85392 0.85983 Alpha virt. eigenvalues -- 0.86534 0.87129 0.88210 0.88468 0.88998 Alpha virt. eigenvalues -- 0.89536 0.89939 0.90641 0.90989 0.92384 Alpha virt. eigenvalues -- 0.93032 0.93108 0.93717 0.94670 0.95296 Alpha virt. eigenvalues -- 0.95637 0.96503 0.96919 0.97712 0.98336 Alpha virt. eigenvalues -- 0.98527 0.98882 0.99665 1.00683 1.01383 Alpha virt. eigenvalues -- 1.01786 1.02446 1.02787 1.04052 1.04479 Alpha virt. eigenvalues -- 1.04593 1.04808 1.06722 1.06991 1.07850 Alpha virt. eigenvalues -- 1.08374 1.09268 1.09339 1.09993 1.10987 Alpha virt. eigenvalues -- 1.11913 1.12583 1.12671 1.14145 1.15381 Alpha virt. eigenvalues -- 1.15879 1.16231 1.17177 1.17248 1.18224 Alpha virt. eigenvalues -- 1.18981 1.19666 1.20533 1.21381 1.21650 Alpha virt. eigenvalues -- 1.22159 1.23245 1.24431 1.25402 1.25833 Alpha virt. eigenvalues -- 1.26806 1.27763 1.28355 1.29527 1.30055 Alpha virt. eigenvalues -- 1.31109 1.32013 1.32710 1.34223 1.35069 Alpha virt. eigenvalues -- 1.35545 1.35720 1.36754 1.37794 1.37960 Alpha virt. eigenvalues -- 1.39068 1.40247 1.40678 1.41693 1.42371 Alpha virt. eigenvalues -- 1.43170 1.43972 1.45028 1.45250 1.46246 Alpha virt. eigenvalues -- 1.47365 1.47812 1.49169 1.49617 1.50706 Alpha virt. eigenvalues -- 1.51122 1.52035 1.52759 1.53051 1.54189 Alpha virt. eigenvalues -- 1.54700 1.55092 1.55239 1.56448 1.57220 Alpha virt. eigenvalues -- 1.58039 1.58915 1.59323 1.60471 1.60889 Alpha virt. eigenvalues -- 1.61768 1.62669 1.63302 1.63610 1.64510 Alpha virt. eigenvalues -- 1.65445 1.66149 1.66989 1.68338 1.68947 Alpha virt. eigenvalues -- 1.69124 1.69689 1.70773 1.72010 1.72556 Alpha virt. eigenvalues -- 1.72880 1.74270 1.75270 1.76467 1.76539 Alpha virt. eigenvalues -- 1.77986 1.78762 1.79661 1.80837 1.81718 Alpha virt. eigenvalues -- 1.82401 1.83622 1.84011 1.85198 1.86044 Alpha virt. eigenvalues -- 1.86272 1.87029 1.88163 1.89639 1.90103 Alpha virt. eigenvalues -- 1.91308 1.92723 1.93410 1.94064 1.94430 Alpha virt. eigenvalues -- 1.95521 1.96696 1.97407 2.00111 2.00387 Alpha virt. eigenvalues -- 2.00542 2.02556 2.03678 2.05405 2.05949 Alpha virt. eigenvalues -- 2.06434 2.08018 2.08556 2.08995 2.10591 Alpha virt. eigenvalues -- 2.11335 2.11545 2.13002 2.14278 2.14994 Alpha virt. eigenvalues -- 2.15694 2.16879 2.17133 2.17849 2.19789 Alpha virt. eigenvalues -- 2.20336 2.22237 2.24020 2.24663 2.25327 Alpha virt. eigenvalues -- 2.26421 2.27346 2.27830 2.28793 2.30548 Alpha virt. eigenvalues -- 2.32154 2.32574 2.33721 2.34458 2.34732 Alpha virt. eigenvalues -- 2.36801 2.37901 2.39499 2.40450 2.41430 Alpha virt. eigenvalues -- 2.43945 2.44712 2.46405 2.47831 2.48473 Alpha virt. eigenvalues -- 2.50126 2.51545 2.53191 2.54016 2.56269 Alpha virt. eigenvalues -- 2.57635 2.58639 2.59768 2.63157 2.65114 Alpha virt. eigenvalues -- 2.66439 2.66877 2.68875 2.71860 2.72324 Alpha virt. eigenvalues -- 2.73797 2.74375 2.75001 2.77402 2.79842 Alpha virt. eigenvalues -- 2.82463 2.83761 2.86086 2.87251 2.88151 Alpha virt. eigenvalues -- 2.90941 2.93467 2.95795 2.96976 2.99371 Alpha virt. eigenvalues -- 3.00231 3.03411 3.04208 3.06479 3.08318 Alpha virt. eigenvalues -- 3.12455 3.12830 3.17432 3.19271 3.20097 Alpha virt. eigenvalues -- 3.22603 3.22829 3.24914 3.26038 3.28797 Alpha virt. eigenvalues -- 3.29638 3.30105 3.31814 3.33010 3.34226 Alpha virt. eigenvalues -- 3.36602 3.39658 3.40447 3.41300 3.44260 Alpha virt. eigenvalues -- 3.45479 3.46336 3.46912 3.47868 3.49908 Alpha virt. eigenvalues -- 3.50854 3.51892 3.52915 3.54422 3.55425 Alpha virt. eigenvalues -- 3.56298 3.56965 3.58355 3.61254 3.62227 Alpha virt. eigenvalues -- 3.62755 3.63941 3.65488 3.67124 3.68016 Alpha virt. eigenvalues -- 3.69197 3.70352 3.71374 3.72074 3.74219 Alpha virt. eigenvalues -- 3.74632 3.75469 3.77990 3.79435 3.80473 Alpha virt. eigenvalues -- 3.81094 3.83666 3.85365 3.86677 3.87105 Alpha virt. eigenvalues -- 3.87763 3.89084 3.93048 3.94020 3.95359 Alpha virt. eigenvalues -- 3.96171 3.97451 3.97971 4.01855 4.01973 Alpha virt. eigenvalues -- 4.03230 4.04824 4.05547 4.06553 4.08175 Alpha virt. eigenvalues -- 4.09153 4.09424 4.11196 4.11755 4.12474 Alpha virt. eigenvalues -- 4.13922 4.15233 4.16053 4.16243 4.18088 Alpha virt. eigenvalues -- 4.21381 4.22322 4.23820 4.24616 4.27296 Alpha virt. eigenvalues -- 4.29212 4.30284 4.31429 4.32814 4.34387 Alpha virt. eigenvalues -- 4.35581 4.37019 4.39683 4.40269 4.41335 Alpha virt. eigenvalues -- 4.43830 4.45158 4.46212 4.48126 4.51400 Alpha virt. eigenvalues -- 4.51924 4.54067 4.54446 4.55124 4.58753 Alpha virt. eigenvalues -- 4.59458 4.60321 4.61804 4.62945 4.63456 Alpha virt. eigenvalues -- 4.65894 4.67242 4.69027 4.69126 4.70783 Alpha virt. eigenvalues -- 4.72131 4.73249 4.77573 4.77964 4.78584 Alpha virt. eigenvalues -- 4.81416 4.83666 4.84338 4.86395 4.89119 Alpha virt. eigenvalues -- 4.91364 4.92928 4.94753 4.95302 4.95794 Alpha virt. eigenvalues -- 4.97781 5.00705 5.01419 5.03200 5.03863 Alpha virt. eigenvalues -- 5.08583 5.09033 5.10354 5.12447 5.13162 Alpha virt. eigenvalues -- 5.14307 5.16672 5.18640 5.19304 5.19659 Alpha virt. eigenvalues -- 5.20673 5.21920 5.22809 5.25200 5.27218 Alpha virt. eigenvalues -- 5.29037 5.29255 5.31229 5.34609 5.35287 Alpha virt. eigenvalues -- 5.37152 5.41233 5.41743 5.45711 5.48164 Alpha virt. eigenvalues -- 5.51858 5.54425 5.55012 5.57937 5.60294 Alpha virt. eigenvalues -- 5.63125 5.65226 5.68324 5.71264 5.76545 Alpha virt. eigenvalues -- 5.77352 5.80308 5.82703 5.86272 5.88876 Alpha virt. eigenvalues -- 5.90441 5.92125 5.94460 5.96896 5.97750 Alpha virt. eigenvalues -- 6.01090 6.01300 6.05758 6.06702 6.11473 Alpha virt. eigenvalues -- 6.19183 6.20613 6.22557 6.26166 6.28903 Alpha virt. eigenvalues -- 6.31218 6.31892 6.35431 6.41637 6.44440 Alpha virt. eigenvalues -- 6.47503 6.48639 6.49471 6.51478 6.54886 Alpha virt. eigenvalues -- 6.57187 6.58324 6.61076 6.63029 6.66229 Alpha virt. eigenvalues -- 6.68798 6.69332 6.72252 6.73548 6.78246 Alpha virt. eigenvalues -- 6.79073 6.80816 6.82404 6.89825 6.90973 Alpha virt. eigenvalues -- 6.92830 6.94550 6.96572 6.99943 7.01936 Alpha virt. eigenvalues -- 7.04439 7.09094 7.12643 7.17120 7.19177 Alpha virt. eigenvalues -- 7.20133 7.25357 7.30230 7.33331 7.35045 Alpha virt. eigenvalues -- 7.38072 7.45802 7.47800 7.59122 7.75156 Alpha virt. eigenvalues -- 7.80432 7.86718 7.96651 8.22099 8.30894 Alpha virt. eigenvalues -- 8.36631 13.47348 15.07167 15.41991 15.63965 Alpha virt. eigenvalues -- 17.44018 17.60833 18.06977 18.45174 19.00513 Beta occ. eigenvalues -- -19.36208 -19.31816 -19.31600 -19.30407 -10.35865 Beta occ. eigenvalues -- -10.34998 -10.30132 -10.28547 -10.28423 -1.27816 Beta occ. eigenvalues -- -1.24242 -1.02894 -0.96555 -0.88096 -0.84127 Beta occ. eigenvalues -- -0.80290 -0.72249 -0.67617 -0.64638 -0.60521 Beta occ. eigenvalues -- -0.58565 -0.57065 -0.55974 -0.55346 -0.51945 Beta occ. eigenvalues -- -0.50045 -0.48868 -0.47949 -0.47555 -0.47393 Beta occ. eigenvalues -- -0.45672 -0.43649 -0.41601 -0.39860 -0.35984 Beta occ. eigenvalues -- -0.34708 Beta virt. eigenvalues -- -0.03141 0.02799 0.03356 0.03843 0.04404 Beta virt. eigenvalues -- 0.05264 0.05639 0.05803 0.06221 0.07421 Beta virt. eigenvalues -- 0.07870 0.08350 0.09663 0.10595 0.10977 Beta virt. eigenvalues -- 0.11180 0.11483 0.11874 0.12133 0.13109 Beta virt. eigenvalues -- 0.13373 0.13567 0.13882 0.14255 0.15079 Beta virt. eigenvalues -- 0.15412 0.15666 0.15983 0.16391 0.16747 Beta virt. eigenvalues -- 0.18089 0.18406 0.18854 0.19530 0.19994 Beta virt. eigenvalues -- 0.20344 0.21045 0.21387 0.22161 0.22499 Beta virt. eigenvalues -- 0.23426 0.23886 0.24257 0.25031 0.25214 Beta virt. eigenvalues -- 0.25701 0.25997 0.26384 0.27307 0.27605 Beta virt. eigenvalues -- 0.27861 0.28319 0.28811 0.29796 0.30255 Beta virt. eigenvalues -- 0.30402 0.31285 0.31639 0.32437 0.32746 Beta virt. eigenvalues -- 0.33025 0.33213 0.34529 0.34908 0.35072 Beta virt. eigenvalues -- 0.36007 0.36506 0.36633 0.37156 0.37598 Beta virt. eigenvalues -- 0.38088 0.38660 0.39122 0.39368 0.39815 Beta virt. eigenvalues -- 0.40140 0.40656 0.41390 0.41650 0.42000 Beta virt. eigenvalues -- 0.42575 0.43131 0.43389 0.43581 0.44433 Beta virt. eigenvalues -- 0.44789 0.45255 0.45690 0.46346 0.46830 Beta virt. eigenvalues -- 0.47336 0.47944 0.48496 0.48962 0.49459 Beta virt. eigenvalues -- 0.49843 0.50886 0.51187 0.51972 0.52120 Beta virt. eigenvalues -- 0.52726 0.53547 0.54000 0.54295 0.54561 Beta virt. eigenvalues -- 0.55272 0.56029 0.56635 0.56995 0.57757 Beta virt. eigenvalues -- 0.58742 0.59369 0.59483 0.60287 0.60789 Beta virt. eigenvalues -- 0.61597 0.61897 0.62664 0.63099 0.63599 Beta virt. eigenvalues -- 0.65136 0.66068 0.66338 0.67516 0.68489 Beta virt. eigenvalues -- 0.69248 0.70366 0.72128 0.72380 0.72826 Beta virt. eigenvalues -- 0.73134 0.73966 0.74495 0.75633 0.76216 Beta virt. eigenvalues -- 0.76766 0.77063 0.78028 0.78764 0.80057 Beta virt. eigenvalues -- 0.80153 0.80449 0.81216 0.81761 0.82215 Beta virt. eigenvalues -- 0.83030 0.83437 0.84043 0.85168 0.85480 Beta virt. eigenvalues -- 0.86091 0.86597 0.87172 0.88273 0.88535 Beta virt. eigenvalues -- 0.89105 0.89559 0.90150 0.90723 0.91011 Beta virt. eigenvalues -- 0.92441 0.93066 0.93189 0.93868 0.94715 Beta virt. eigenvalues -- 0.95373 0.95694 0.96553 0.96992 0.97782 Beta virt. eigenvalues -- 0.98381 0.98672 0.98918 0.99776 1.00726 Beta virt. eigenvalues -- 1.01477 1.01819 1.02481 1.02833 1.04117 Beta virt. eigenvalues -- 1.04622 1.04748 1.04853 1.06792 1.07066 Beta virt. eigenvalues -- 1.07942 1.08446 1.09307 1.09379 1.10034 Beta virt. eigenvalues -- 1.11095 1.11948 1.12600 1.12813 1.14192 Beta virt. eigenvalues -- 1.15448 1.15922 1.16269 1.17234 1.17313 Beta virt. eigenvalues -- 1.18244 1.19017 1.19777 1.20742 1.21443 Beta virt. eigenvalues -- 1.21682 1.22230 1.23245 1.24527 1.25466 Beta virt. eigenvalues -- 1.25902 1.26839 1.27815 1.28415 1.29570 Beta virt. eigenvalues -- 1.30111 1.31146 1.32069 1.32771 1.34270 Beta virt. eigenvalues -- 1.35158 1.35571 1.35755 1.36852 1.37838 Beta virt. eigenvalues -- 1.38064 1.39104 1.40268 1.40878 1.41705 Beta virt. eigenvalues -- 1.42432 1.43194 1.44025 1.45046 1.45368 Beta virt. eigenvalues -- 1.46391 1.47422 1.48193 1.49235 1.49658 Beta virt. eigenvalues -- 1.50782 1.51242 1.52124 1.52879 1.53122 Beta virt. eigenvalues -- 1.54232 1.54759 1.55129 1.55285 1.56485 Beta virt. eigenvalues -- 1.57325 1.58061 1.59015 1.59448 1.60486 Beta virt. eigenvalues -- 1.60988 1.61847 1.62717 1.63337 1.63662 Beta virt. eigenvalues -- 1.64567 1.65495 1.66283 1.67018 1.68410 Beta virt. eigenvalues -- 1.69015 1.69181 1.69767 1.70822 1.72058 Beta virt. eigenvalues -- 1.72646 1.72933 1.74313 1.75328 1.76537 Beta virt. eigenvalues -- 1.76575 1.78134 1.78892 1.79709 1.80984 Beta virt. eigenvalues -- 1.81821 1.82482 1.83664 1.84095 1.85278 Beta virt. eigenvalues -- 1.86061 1.86343 1.87123 1.88225 1.89694 Beta virt. eigenvalues -- 1.90149 1.91364 1.92915 1.93488 1.94270 Beta virt. eigenvalues -- 1.94560 1.95605 1.96835 1.97607 2.00473 Beta virt. eigenvalues -- 2.00537 2.00694 2.02697 2.03961 2.05487 Beta virt. eigenvalues -- 2.06132 2.06630 2.08327 2.08810 2.09054 Beta virt. eigenvalues -- 2.11171 2.11618 2.11863 2.13224 2.14620 Beta virt. eigenvalues -- 2.15312 2.15957 2.17147 2.17415 2.18404 Beta virt. eigenvalues -- 2.20404 2.20633 2.22469 2.24244 2.25220 Beta virt. eigenvalues -- 2.25512 2.26985 2.27712 2.28084 2.29025 Beta virt. eigenvalues -- 2.30767 2.32490 2.32726 2.33830 2.34893 Beta virt. eigenvalues -- 2.35101 2.36918 2.38106 2.39642 2.40624 Beta virt. eigenvalues -- 2.41607 2.44141 2.45158 2.46566 2.48134 Beta virt. eigenvalues -- 2.48598 2.50508 2.51692 2.53458 2.54412 Beta virt. eigenvalues -- 2.56538 2.57876 2.58911 2.59999 2.63327 Beta virt. eigenvalues -- 2.65438 2.66723 2.67091 2.68998 2.72025 Beta virt. eigenvalues -- 2.72547 2.74114 2.74493 2.75263 2.77776 Beta virt. eigenvalues -- 2.79947 2.82718 2.84018 2.86254 2.87413 Beta virt. eigenvalues -- 2.88553 2.91239 2.93646 2.95906 2.97142 Beta virt. eigenvalues -- 2.99626 3.00491 3.03521 3.04806 3.06744 Beta virt. eigenvalues -- 3.08515 3.12532 3.12875 3.17543 3.19366 Beta virt. eigenvalues -- 3.20188 3.22696 3.23245 3.24976 3.26317 Beta virt. eigenvalues -- 3.29524 3.29704 3.30434 3.32055 3.33262 Beta virt. eigenvalues -- 3.34556 3.36874 3.39689 3.40549 3.41503 Beta virt. eigenvalues -- 3.44471 3.45593 3.46440 3.46984 3.47916 Beta virt. eigenvalues -- 3.49956 3.50964 3.51974 3.52963 3.54497 Beta virt. eigenvalues -- 3.55543 3.56384 3.57019 3.58394 3.61321 Beta virt. eigenvalues -- 3.62266 3.62882 3.64003 3.65579 3.67169 Beta virt. eigenvalues -- 3.68050 3.69240 3.70381 3.71471 3.72114 Beta virt. eigenvalues -- 3.74276 3.74679 3.75505 3.78010 3.79496 Beta virt. eigenvalues -- 3.80489 3.81168 3.83743 3.85452 3.86788 Beta virt. eigenvalues -- 3.87180 3.87834 3.89150 3.93105 3.94079 Beta virt. eigenvalues -- 3.95454 3.96267 3.97509 3.98110 4.01884 Beta virt. eigenvalues -- 4.02081 4.03300 4.04885 4.05643 4.06598 Beta virt. eigenvalues -- 4.08247 4.09222 4.09477 4.11246 4.11840 Beta virt. eigenvalues -- 4.12516 4.14004 4.15307 4.16182 4.16375 Beta virt. eigenvalues -- 4.18289 4.21570 4.22391 4.23919 4.24831 Beta virt. eigenvalues -- 4.27431 4.29326 4.30690 4.31518 4.33124 Beta virt. eigenvalues -- 4.34484 4.35669 4.37409 4.39795 4.40657 Beta virt. eigenvalues -- 4.41684 4.44279 4.45248 4.46917 4.48280 Beta virt. eigenvalues -- 4.51700 4.52117 4.54316 4.54701 4.55182 Beta virt. eigenvalues -- 4.59139 4.59544 4.60409 4.62018 4.63231 Beta virt. eigenvalues -- 4.63592 4.66353 4.67408 4.69103 4.69377 Beta virt. eigenvalues -- 4.71013 4.72425 4.73387 4.77831 4.78395 Beta virt. eigenvalues -- 4.78995 4.81477 4.83831 4.84746 4.86974 Beta virt. eigenvalues -- 4.89315 4.91561 4.93048 4.94921 4.95337 Beta virt. eigenvalues -- 4.95864 4.97844 5.00761 5.01651 5.03257 Beta virt. eigenvalues -- 5.03968 5.08627 5.09098 5.10501 5.12503 Beta virt. eigenvalues -- 5.13237 5.14440 5.16744 5.18662 5.19367 Beta virt. eigenvalues -- 5.19680 5.20794 5.21941 5.22864 5.25242 Beta virt. eigenvalues -- 5.27239 5.29065 5.29316 5.31294 5.34668 Beta virt. eigenvalues -- 5.35393 5.37189 5.41297 5.41774 5.45732 Beta virt. eigenvalues -- 5.48214 5.51872 5.54468 5.55041 5.57983 Beta virt. eigenvalues -- 5.60375 5.63185 5.65461 5.68347 5.71432 Beta virt. eigenvalues -- 5.76696 5.77411 5.80666 5.82966 5.86929 Beta virt. eigenvalues -- 5.89004 5.90656 5.92361 5.94621 5.97036 Beta virt. eigenvalues -- 5.99430 6.01461 6.01920 6.06422 6.07235 Beta virt. eigenvalues -- 6.11611 6.19263 6.21792 6.25332 6.29148 Beta virt. eigenvalues -- 6.29492 6.32706 6.33620 6.35804 6.42325 Beta virt. eigenvalues -- 6.44550 6.47730 6.48940 6.50801 6.53593 Beta virt. eigenvalues -- 6.55571 6.57511 6.58511 6.61849 6.64405 Beta virt. eigenvalues -- 6.68363 6.68995 6.70490 6.72584 6.74466 Beta virt. eigenvalues -- 6.79392 6.81509 6.84474 6.85790 6.89859 Beta virt. eigenvalues -- 6.92572 6.92918 6.94596 6.99706 7.01380 Beta virt. eigenvalues -- 7.03325 7.05247 7.09376 7.12874 7.19191 Beta virt. eigenvalues -- 7.20157 7.22662 7.26372 7.32998 7.33369 Beta virt. eigenvalues -- 7.35403 7.39160 7.47365 7.49255 7.59344 Beta virt. eigenvalues -- 7.75215 7.81386 7.86751 7.97919 8.22103 Beta virt. eigenvalues -- 8.31913 8.36638 13.50176 15.08191 15.42385 Beta virt. eigenvalues -- 15.63966 17.44015 17.60824 18.06994 18.45174 Beta virt. eigenvalues -- 19.00528 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.363562 0.457200 -0.002417 0.006051 -0.020828 -0.016998 2 C 0.457200 6.626729 0.407971 0.467646 -0.499094 -0.169963 3 H -0.002417 0.407971 0.407706 -0.008538 -0.043932 -0.010437 4 H 0.006051 0.467646 -0.008538 0.381038 -0.069528 -0.016141 5 C -0.020828 -0.499094 -0.043932 -0.069528 5.783176 0.347790 6 H -0.016998 -0.169963 -0.010437 -0.016141 0.347790 0.563258 7 C -0.018303 0.035208 -0.003709 0.003758 -0.265243 -0.006219 8 H 0.000027 -0.017974 -0.000622 -0.003098 -0.070586 0.033337 9 H -0.015665 -0.032921 -0.009029 0.003319 -0.038553 -0.004542 10 C 0.000429 -0.069695 -0.003617 -0.007410 0.199535 0.006552 11 H 0.000054 0.000146 -0.000250 -0.000034 0.027520 0.000242 12 C 0.000539 0.011583 -0.000671 0.002597 -0.052366 -0.015194 13 H 0.000800 0.010281 0.000472 0.000462 -0.002161 -0.001726 14 H -0.000150 0.001310 -0.000175 0.000545 0.002423 -0.005494 15 H 0.000092 0.001098 0.000025 -0.000004 -0.007882 0.001586 16 O -0.009909 -0.014544 0.010001 0.002847 -0.052646 -0.005888 17 O -0.001540 -0.033881 0.001975 -0.020252 -0.027199 -0.020501 18 H -0.002344 -0.006419 0.000347 0.003881 -0.009420 0.016562 19 O 0.002917 0.012813 0.000857 0.000620 -0.009107 -0.013961 20 O 0.002222 0.004574 0.000924 -0.000081 -0.007154 0.006627 7 8 9 10 11 12 1 H -0.018303 0.000027 -0.015665 0.000429 0.000054 0.000539 2 C 0.035208 -0.017974 -0.032921 -0.069695 0.000146 0.011583 3 H -0.003709 -0.000622 -0.009029 -0.003617 -0.000250 -0.000671 4 H 0.003758 -0.003098 0.003319 -0.007410 -0.000034 0.002597 5 C -0.265243 -0.070586 -0.038553 0.199535 0.027520 -0.052366 6 H -0.006219 0.033337 -0.004542 0.006552 0.000242 -0.015194 7 C 6.124862 0.342041 0.436001 -0.152283 -0.103204 0.099781 8 H 0.342041 0.535641 -0.069594 -0.066834 -0.039862 0.026373 9 H 0.436001 -0.069594 0.555798 -0.036142 -0.027413 0.014079 10 C -0.152283 -0.066834 -0.036142 5.769794 0.402952 -0.260404 11 H -0.103204 -0.039862 -0.027413 0.402952 0.615310 -0.156926 12 C 0.099781 0.026373 0.014079 -0.260404 -0.156926 6.104108 13 H -0.062656 0.005086 -0.001741 0.017060 -0.006284 0.318607 14 H 0.008545 -0.008271 0.004081 -0.009191 0.001733 0.362654 15 H 0.006369 0.004761 -0.001828 -0.080297 -0.028268 0.526004 16 O 0.059255 -0.020536 0.010183 0.020013 0.001154 -0.025150 17 O -0.007450 -0.006774 -0.001315 -0.003876 0.000402 0.003366 18 H 0.001395 0.000048 0.000608 0.001914 -0.000066 0.000094 19 O 0.038831 0.007192 -0.008629 -0.011014 -0.147747 0.058738 20 O -0.006653 0.016828 -0.041943 -0.050763 0.027318 -0.003852 13 14 15 16 17 18 1 H 0.000800 -0.000150 0.000092 -0.009909 -0.001540 -0.002344 2 C 0.010281 0.001310 0.001098 -0.014544 -0.033881 -0.006419 3 H 0.000472 -0.000175 0.000025 0.010001 0.001975 0.000347 4 H 0.000462 0.000545 -0.000004 0.002847 -0.020252 0.003881 5 C -0.002161 0.002423 -0.007882 -0.052646 -0.027199 -0.009420 6 H -0.001726 -0.005494 0.001586 -0.005888 -0.020501 0.016562 7 C -0.062656 0.008545 0.006369 0.059255 -0.007450 0.001395 8 H 0.005086 -0.008271 0.004761 -0.020536 -0.006774 0.000048 9 H -0.001741 0.004081 -0.001828 0.010183 -0.001315 0.000608 10 C 0.017060 -0.009191 -0.080297 0.020013 -0.003876 0.001914 11 H -0.006284 0.001733 -0.028268 0.001154 0.000402 -0.000066 12 C 0.318607 0.362654 0.526004 -0.025150 0.003366 0.000094 13 H 0.417744 -0.000064 -0.012571 -0.037526 0.017065 -0.000914 14 H -0.000064 0.366249 -0.015915 0.000451 0.000570 -0.000348 15 H -0.012571 -0.015915 0.439414 -0.000492 -0.000702 0.000169 16 O -0.037526 0.000451 -0.000492 8.744097 -0.237110 0.045190 17 O 0.017065 0.000570 -0.000702 -0.237110 8.506848 0.164660 18 H -0.000914 -0.000348 0.000169 0.045190 0.164660 0.610440 19 O 0.020345 -0.002918 0.018582 -0.003539 0.000659 0.000086 20 O -0.003268 0.000006 -0.002585 -0.001277 -0.000258 -0.000045 19 20 1 H 0.002917 0.002222 2 C 0.012813 0.004574 3 H 0.000857 0.000924 4 H 0.000620 -0.000081 5 C -0.009107 -0.007154 6 H -0.013961 0.006627 7 C 0.038831 -0.006653 8 H 0.007192 0.016828 9 H -0.008629 -0.041943 10 C -0.011014 -0.050763 11 H -0.147747 0.027318 12 C 0.058738 -0.003852 13 H 0.020345 -0.003268 14 H -0.002918 0.000006 15 H 0.018582 -0.002585 16 O -0.003539 -0.001277 17 O 0.000659 -0.000258 18 H 0.000086 -0.000045 19 O 8.591905 -0.311261 20 O -0.311261 8.761834 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.000162 0.000005 -0.001611 0.001354 0.000096 -0.000706 2 C 0.000005 0.006675 -0.002505 0.000589 0.000115 -0.001584 3 H -0.001611 -0.002505 0.002863 -0.001543 0.000099 0.002144 4 H 0.001354 0.000589 -0.001543 0.000509 0.001501 -0.001521 5 C 0.000096 0.000115 0.000099 0.001501 0.012994 -0.015242 6 H -0.000706 -0.001584 0.002144 -0.001521 -0.015242 0.015469 7 C -0.000102 -0.002649 -0.000316 -0.000992 0.007712 0.001459 8 H -0.001038 -0.002669 0.003127 -0.000715 -0.019874 0.010485 9 H 0.001482 0.000881 -0.002064 0.000317 0.011493 -0.006420 10 C -0.000259 0.000648 0.000503 0.000333 -0.003465 0.001080 11 H -0.000011 0.000375 0.000003 0.000050 0.001297 -0.001150 12 C 0.000170 0.000102 -0.000248 0.000027 -0.000846 -0.000233 13 H -0.000055 -0.000290 0.000018 -0.000054 0.000338 0.000340 14 H 0.000007 -0.000327 -0.000040 -0.000036 0.002567 -0.001000 15 H 0.000026 0.000220 0.000000 0.000014 -0.000229 0.000681 16 O 0.000198 0.000920 -0.000131 0.000093 0.001437 -0.002630 17 O -0.000017 0.000412 0.000085 0.000153 -0.000634 0.000110 18 H 0.000016 -0.000075 -0.000057 0.000111 0.000212 -0.000281 19 O 0.000070 0.000710 -0.000483 0.000141 0.012112 -0.009030 20 O -0.000234 -0.000924 0.000291 -0.000218 -0.006226 0.006206 7 8 9 10 11 12 1 H -0.000102 -0.001038 0.001482 -0.000259 -0.000011 0.000170 2 C -0.002649 -0.002669 0.000881 0.000648 0.000375 0.000102 3 H -0.000316 0.003127 -0.002064 0.000503 0.000003 -0.000248 4 H -0.000992 -0.000715 0.000317 0.000333 0.000050 0.000027 5 C 0.007712 -0.019874 0.011493 -0.003465 0.001297 -0.000846 6 H 0.001459 0.010485 -0.006420 0.001080 -0.001150 -0.000233 7 C 0.018003 -0.012847 -0.003263 0.009144 -0.004170 0.005132 8 H -0.012847 0.067099 -0.027443 -0.007592 -0.008251 0.001214 9 H -0.003263 -0.027443 0.011202 0.005442 0.003466 -0.001687 10 C 0.009144 -0.007592 0.005442 -0.006729 0.009329 -0.014341 11 H -0.004170 -0.008251 0.003466 0.009329 0.026368 -0.007961 12 C 0.005132 0.001214 -0.001687 -0.014341 -0.007961 0.013983 13 H 0.001383 -0.000995 -0.000134 0.003723 0.001077 -0.002558 14 H -0.003076 -0.003797 0.000748 0.006941 0.001813 -0.005084 15 H 0.000133 0.002349 -0.000666 -0.014707 -0.003936 0.009145 16 O 0.001079 -0.000877 0.000415 -0.001304 -0.000074 -0.000203 17 O 0.000132 0.000088 -0.000056 -0.000386 0.000012 0.000118 18 H 0.000109 -0.000168 0.000054 -0.000084 -0.000004 0.000051 19 O -0.001172 -0.006042 0.006142 -0.013883 -0.017247 0.010312 20 O 0.001400 0.004607 -0.004688 0.009979 0.002616 -0.003741 13 14 15 16 17 18 1 H -0.000055 0.000007 0.000026 0.000198 -0.000017 0.000016 2 C -0.000290 -0.000327 0.000220 0.000920 0.000412 -0.000075 3 H 0.000018 -0.000040 0.000000 -0.000131 0.000085 -0.000057 4 H -0.000054 -0.000036 0.000014 0.000093 0.000153 0.000111 5 C 0.000338 0.002567 -0.000229 0.001437 -0.000634 0.000212 6 H 0.000340 -0.001000 0.000681 -0.002630 0.000110 -0.000281 7 C 0.001383 -0.003076 0.000133 0.001079 0.000132 0.000109 8 H -0.000995 -0.003797 0.002349 -0.000877 0.000088 -0.000168 9 H -0.000134 0.000748 -0.000666 0.000415 -0.000056 0.000054 10 C 0.003723 0.006941 -0.014707 -0.001304 -0.000386 -0.000084 11 H 0.001077 0.001813 -0.003936 -0.000074 0.000012 -0.000004 12 C -0.002558 -0.005084 0.009145 -0.000203 0.000118 0.000051 13 H -0.003614 0.003077 -0.001677 0.000264 -0.000013 -0.000015 14 H 0.003077 0.002159 -0.004497 0.000312 0.000024 0.000040 15 H -0.001677 -0.004497 0.009178 -0.000094 -0.000019 -0.000002 16 O 0.000264 0.000312 -0.000094 0.000264 -0.000029 0.000037 17 O -0.000013 0.000024 -0.000019 -0.000029 -0.000150 -0.000028 18 H -0.000015 0.000040 -0.000002 0.000037 -0.000028 0.000069 19 O -0.001773 -0.000394 0.006152 0.001181 -0.000009 0.000045 20 O -0.000188 0.000097 -0.000333 -0.000244 -0.000006 -0.000009 19 20 1 H 0.000070 -0.000234 2 C 0.000710 -0.000924 3 H -0.000483 0.000291 4 H 0.000141 -0.000218 5 C 0.012112 -0.006226 6 H -0.009030 0.006206 7 C -0.001172 0.001400 8 H -0.006042 0.004607 9 H 0.006142 -0.004688 10 C -0.013883 0.009979 11 H -0.017247 0.002616 12 C 0.010312 -0.003741 13 H -0.001773 -0.000188 14 H -0.000394 0.000097 15 H 0.006152 -0.000333 16 O 0.001181 -0.000244 17 O -0.000009 -0.000006 18 H 0.000045 -0.000009 19 O 0.470409 -0.169134 20 O -0.169134 0.867709 Mulliken charges and spin densities: 1 2 1 H 0.254262 -0.000447 2 C -1.192070 0.000631 3 H 0.253119 0.000137 4 H 0.252325 0.000114 5 C 0.815255 0.005457 6 H 0.311109 -0.001824 7 C -0.530324 0.017101 8 H 0.332818 -0.003339 9 H 0.265245 -0.004778 10 C 0.333277 -0.015627 11 H 0.433223 0.003603 12 C -1.013960 0.003352 13 H 0.320989 -0.001146 14 H 0.293959 -0.000465 15 H 0.152441 0.001739 16 O -0.484574 0.000614 17 O -0.334689 -0.000211 18 H 0.174161 0.000021 19 O -0.245369 0.288107 20 O -0.391193 0.706961 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.432365 0.000435 5 C 1.126363 0.003633 7 C 0.067739 0.008983 10 C 0.766500 -0.012024 12 C -0.246572 0.003480 16 O -0.484574 0.000614 17 O -0.160528 -0.000190 19 O -0.245369 0.288107 20 O -0.391193 0.706961 APT charges: 1 1 H 0.008297 2 C -0.016741 3 H -0.007605 4 H -0.004116 5 C 0.441026 6 H -0.026932 7 C -0.016655 8 H 0.011152 9 H 0.006739 10 C 0.446947 11 H -0.047312 12 C -0.007232 13 H 0.027556 14 H 0.017471 15 H -0.002739 16 O -0.325549 17 O -0.309015 18 H 0.245104 19 O -0.321380 20 O -0.119016 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 2 C -0.020164 5 C 0.414094 7 C 0.001236 10 C 0.399635 12 C 0.035056 16 O -0.325549 17 O -0.063911 19 O -0.321380 20 O -0.119016 Electronic spatial extent (au): = 1444.9391 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.0956 Y= 0.0726 Z= 1.9510 Tot= 2.8642 Quadrupole moment (field-independent basis, Debye-Ang): XX= -53.9286 YY= -55.2641 ZZ= -55.4787 XY= -6.7888 XZ= -2.6300 YZ= 0.2586 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.9618 YY= -0.3736 ZZ= -0.5882 XY= -6.7888 XZ= -2.6300 YZ= 0.2586 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 51.4285 YYY= 1.8588 ZZZ= -1.3905 XYY= -1.3125 XXY= 10.6340 XXZ= 7.2871 XZZ= -0.9332 YZZ= 0.6640 YYZ= -0.2918 XYZ= 2.7657 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -953.3041 YYYY= -508.8440 ZZZZ= -178.6262 XXXY= 1.8766 XXXZ= -18.5717 YYYX= 13.0508 YYYZ= 3.0952 ZZZX= 3.2513 ZZZY= 1.8643 XXYY= -280.8674 XXZZ= -222.7932 YYZZ= -116.3534 XXYZ= -0.7352 YYXZ= 1.4472 ZZXY= 2.4518 N-N= 5.000669771652D+02 E-N=-2.167148031331D+03 KE= 4.950212006010D+02 Exact polarizability: 91.435 3.926 85.879 -1.825 -0.136 71.837 Approx polarizability: 88.904 7.086 88.759 -2.304 -0.569 84.232 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00000 -0.00925 -0.00330 -0.00309 2 C(13) 0.00002 0.02415 0.00862 0.00805 3 H(1) 0.00007 0.31605 0.11277 0.10542 4 H(1) 0.00005 0.24472 0.08732 0.08163 5 C(13) 0.00002 0.02181 0.00778 0.00728 6 H(1) -0.00002 -0.09313 -0.03323 -0.03106 7 C(13) 0.00426 4.78764 1.70835 1.59698 8 H(1) -0.00034 -1.51794 -0.54164 -0.50633 9 H(1) -0.00032 -1.44396 -0.51524 -0.48165 10 C(13) -0.01005 -11.30168 -4.03272 -3.76984 11 H(1) 0.00333 14.89208 5.31386 4.96746 12 C(13) -0.00014 -0.15226 -0.05433 -0.05079 13 H(1) -0.00014 -0.64060 -0.22858 -0.21368 14 H(1) -0.00038 -1.70746 -0.60926 -0.56955 15 H(1) -0.00007 -0.30271 -0.10801 -0.10097 16 O(17) 0.00006 -0.03642 -0.01300 -0.01215 17 O(17) -0.00002 0.01317 0.00470 0.00439 18 H(1) 0.00001 0.03145 0.01122 0.01049 19 O(17) 0.04039 -24.48327 -8.73624 -8.16674 20 O(17) 0.03996 -24.22196 -8.64300 -8.07958 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.003057 -0.000793 -0.002265 2 Atom 0.002966 -0.001403 -0.001563 3 Atom 0.001795 -0.001006 -0.000788 4 Atom 0.002057 -0.000935 -0.001122 5 Atom 0.006397 -0.003671 -0.002726 6 Atom 0.009914 -0.004984 -0.004931 7 Atom 0.002276 0.003277 -0.005553 8 Atom 0.000333 -0.002577 0.002244 9 Atom 0.004188 -0.006067 0.001878 10 Atom -0.003634 -0.000200 0.003834 11 Atom -0.010111 -0.001254 0.011365 12 Atom -0.000384 0.004661 -0.004277 13 Atom 0.000587 0.003725 -0.004312 14 Atom -0.000799 0.001884 -0.001085 15 Atom -0.004250 0.008391 -0.004141 16 Atom 0.003458 -0.002174 -0.001283 17 Atom 0.001789 -0.000602 -0.001187 18 Atom 0.001238 -0.000564 -0.000673 19 Atom 0.889558 -0.207389 -0.682170 20 Atom 1.646905 -0.358904 -1.288001 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.002622 0.000565 -0.000266 2 Atom -0.001301 0.000756 -0.000028 3 Atom -0.000835 0.001196 -0.000344 4 Atom -0.000627 0.000000 -0.000006 5 Atom 0.000319 0.002203 -0.000052 6 Atom 0.000688 -0.002258 -0.000246 7 Atom -0.011324 0.014704 -0.008128 8 Atom 0.000907 0.004857 0.001455 9 Atom -0.001738 0.011971 -0.003316 10 Atom 0.007729 0.011241 0.007949 11 Atom 0.002726 0.003449 0.011728 12 Atom 0.006680 0.001567 0.003547 13 Atom 0.005983 -0.000026 0.000059 14 Atom 0.002540 0.001343 0.002467 15 Atom 0.001738 0.000337 0.002368 16 Atom 0.001631 0.001950 0.000228 17 Atom 0.000659 0.000202 0.000138 18 Atom 0.000434 0.000058 0.000017 19 Atom -1.047541 -0.421991 0.300861 20 Atom -1.921495 -0.773857 0.473385 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0023 -1.240 -0.442 -0.414 -0.1212 -0.0352 0.9920 1 H(1) Bbb -0.0021 -1.130 -0.403 -0.377 0.4428 0.8925 0.0858 Bcc 0.0044 2.371 0.846 0.791 0.8884 -0.4496 0.0926 Baa -0.0019 -0.254 -0.091 -0.085 0.2924 0.7404 -0.6053 2 C(13) Bbb -0.0015 -0.207 -0.074 -0.069 0.0480 0.6208 0.7825 Bcc 0.0034 0.461 0.164 0.154 0.9551 -0.2579 0.1460 Baa -0.0013 -0.675 -0.241 -0.225 -0.2010 0.4837 0.8519 3 H(1) Bbb -0.0012 -0.656 -0.234 -0.219 0.3840 0.8389 -0.3857 Bcc 0.0025 1.332 0.475 0.444 0.9012 -0.2496 0.3543 Baa -0.0011 -0.599 -0.214 -0.200 0.0177 0.0895 0.9958 4 H(1) Bbb -0.0011 -0.566 -0.202 -0.189 0.1963 0.9763 -0.0912 Bcc 0.0022 1.165 0.416 0.389 0.9804 -0.1971 0.0003 Baa -0.0037 -0.498 -0.178 -0.166 -0.0816 0.9688 0.2340 5 C(13) Bbb -0.0032 -0.429 -0.153 -0.143 -0.2091 -0.2462 0.9464 Bcc 0.0069 0.927 0.331 0.309 0.9745 0.0283 0.2227 Baa -0.0053 -2.844 -1.015 -0.949 0.1152 0.4126 0.9036 6 H(1) Bbb -0.0050 -2.643 -0.943 -0.881 -0.1032 0.9097 -0.4022 Bcc 0.0103 5.487 1.958 1.830 0.9880 0.0469 -0.1474 Baa -0.0169 -2.264 -0.808 -0.755 -0.6210 -0.0331 0.7831 7 C(13) Bbb -0.0064 -0.860 -0.307 -0.287 0.4312 0.8199 0.3767 Bcc 0.0233 3.124 1.115 1.042 0.6545 -0.5716 0.4949 Baa -0.0037 -1.985 -0.708 -0.662 0.7188 0.2537 -0.6473 8 H(1) Bbb -0.0028 -1.512 -0.540 -0.504 -0.3118 0.9498 0.0260 Bcc 0.0066 3.497 1.248 1.167 0.6214 0.1831 0.7618 Baa -0.0095 -5.095 -1.818 -1.699 -0.5744 0.3957 0.7166 9 H(1) Bbb -0.0061 -3.245 -1.158 -1.083 0.3800 0.9042 -0.1948 Bcc 0.0156 8.340 2.976 2.782 0.7250 -0.1604 0.6698 Baa -0.0121 -1.627 -0.580 -0.543 0.8458 -0.2262 -0.4832 10 C(13) Bbb -0.0063 -0.847 -0.302 -0.282 -0.0917 0.8306 -0.5493 Bcc 0.0184 2.473 0.883 0.825 0.5256 0.5089 0.6818 Baa -0.0109 -5.807 -2.072 -1.937 0.9669 -0.2546 -0.0157 11 H(1) Bbb -0.0081 -4.344 -1.550 -1.449 0.2078 0.8217 -0.5308 Bcc 0.0190 10.151 3.622 3.386 0.1480 0.5099 0.8474 Baa -0.0059 -0.786 -0.280 -0.262 0.4171 -0.5170 0.7475 12 C(13) Bbb -0.0044 -0.593 -0.212 -0.198 0.7310 -0.2979 -0.6139 Bcc 0.0103 1.379 0.492 0.460 0.5400 0.8025 0.2537 Baa -0.0043 -2.307 -0.823 -0.769 0.1476 -0.1169 0.9821 13 H(1) Bbb -0.0040 -2.144 -0.765 -0.715 0.7779 -0.5996 -0.1882 Bcc 0.0083 4.451 1.588 1.485 0.6109 0.7917 0.0024 Baa -0.0025 -1.336 -0.477 -0.445 0.2778 -0.5880 0.7596 14 H(1) Bbb -0.0023 -1.205 -0.430 -0.402 0.8439 -0.2284 -0.4854 Bcc 0.0048 2.541 0.907 0.848 0.4589 0.7759 0.4328 Baa -0.0046 -2.442 -0.871 -0.815 -0.1999 -0.1500 0.9683 15 H(1) Bbb -0.0045 -2.391 -0.853 -0.798 0.9709 -0.1633 0.1752 Bcc 0.0091 4.834 1.725 1.612 0.1318 0.9751 0.1783 Baa -0.0027 0.196 0.070 0.065 -0.3347 0.8878 0.3159 16 O(17) Bbb -0.0018 0.133 0.047 0.044 -0.2073 -0.3964 0.8944 Bcc 0.0045 -0.329 -0.117 -0.110 0.9192 0.2338 0.3167 Baa -0.0012 0.088 0.031 0.029 -0.0235 -0.1937 0.9808 17 O(17) Bbb -0.0008 0.055 0.020 0.018 -0.2598 0.9485 0.1811 Bcc 0.0020 -0.143 -0.051 -0.048 0.9654 0.2505 0.0726 Baa -0.0007 -0.361 -0.129 -0.120 0.0309 -0.2646 0.9639 18 H(1) Bbb -0.0007 -0.353 -0.126 -0.118 -0.2222 0.9384 0.2647 Bcc 0.0013 0.714 0.255 0.238 0.9745 0.2224 0.0298 Baa -0.8632 62.463 22.288 20.836 0.3584 0.7962 -0.4875 19 O(17) Bbb -0.7754 56.107 20.020 18.715 0.4209 0.3283 0.8456 Bcc 1.6386 -118.571 -42.309 -39.551 0.8333 -0.5083 -0.2174 Baa -1.5238 110.260 39.343 36.779 0.5020 0.8610 -0.0810 20 O(17) Bbb -1.4795 107.053 38.199 35.709 0.2192 -0.0361 0.9750 Bcc 3.0032 -217.313 -77.543 -72.488 0.8366 -0.5073 -0.2068 --------------------------------------------------------------------------------- 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 --- -9.3259 -4.2142 -0.0009 -0.0005 0.0001 7.2236 Low frequencies --- 45.7555 70.0744 98.1567 Diagonal vibrational polarizability: 30.1085338 48.2117523 41.1954592 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 -- 45.7370 70.0678 98.1422 Red. masses -- 5.2671 4.9243 5.1238 Frc consts -- 0.0065 0.0142 0.0291 IR Inten -- 1.8755 4.1328 3.7789 Atom AN X Y Z X Y Z X Y Z 1 1 0.08 -0.09 0.36 0.35 -0.08 0.17 0.12 0.03 0.17 2 6 0.04 -0.01 0.22 0.22 0.02 0.16 0.09 0.09 0.06 3 1 0.07 0.15 0.23 0.16 0.13 0.19 0.11 0.24 0.07 4 1 0.02 -0.05 0.20 0.26 0.08 0.22 0.08 0.05 0.04 5 6 -0.03 -0.07 0.06 0.08 -0.08 0.01 0.02 0.04 -0.09 6 1 -0.07 -0.23 0.05 0.13 -0.19 -0.02 0.02 -0.08 -0.10 7 6 -0.02 -0.01 0.07 0.01 -0.14 -0.07 0.03 0.02 -0.08 8 1 -0.01 0.00 0.06 -0.04 -0.26 -0.01 0.04 0.00 -0.08 9 1 -0.03 -0.01 0.09 -0.02 -0.15 -0.20 0.08 -0.01 -0.09 10 6 -0.01 0.00 0.06 0.06 -0.07 -0.04 -0.06 -0.04 0.02 11 1 -0.06 -0.10 0.00 0.07 -0.06 -0.03 -0.02 -0.17 0.06 12 6 -0.02 0.04 0.23 0.11 -0.07 0.00 -0.20 0.02 0.13 13 1 0.05 0.13 0.29 0.07 -0.08 -0.04 -0.27 0.16 0.08 14 1 -0.10 -0.03 0.31 0.18 -0.13 -0.01 -0.16 -0.03 0.14 15 1 -0.02 0.04 0.22 0.12 -0.03 0.07 -0.26 -0.02 0.27 16 8 -0.08 0.01 -0.13 -0.06 0.02 -0.02 -0.04 0.11 -0.17 17 8 -0.15 -0.07 -0.21 -0.08 0.10 -0.02 0.30 -0.22 0.07 18 1 -0.11 0.04 -0.23 -0.05 0.24 -0.01 0.15 -0.13 0.41 19 8 0.10 0.10 -0.04 0.01 -0.01 -0.04 -0.07 0.00 0.01 20 8 0.18 0.02 -0.21 -0.32 0.18 0.02 -0.09 0.01 -0.01 4 5 6 A A A Frequencies -- 133.4903 191.1392 218.3273 Red. masses -- 4.5402 2.3363 1.1521 Frc consts -- 0.0477 0.0503 0.0324 IR Inten -- 0.3419 2.8954 3.0127 Atom AN X Y Z X Y Z X Y Z 1 1 -0.17 0.06 -0.06 0.01 0.00 -0.12 -0.07 -0.01 0.19 2 6 -0.08 -0.01 -0.06 -0.02 -0.06 0.10 0.00 0.01 -0.03 3 1 -0.02 -0.09 -0.09 -0.29 -0.16 0.16 0.22 0.11 -0.08 4 1 -0.12 -0.05 -0.12 0.14 -0.06 0.32 -0.13 -0.05 -0.22 5 6 0.01 0.06 0.06 0.09 0.00 0.01 -0.02 0.00 0.02 6 1 -0.04 0.13 0.09 0.18 0.03 -0.01 -0.06 0.00 0.03 7 6 0.06 0.10 0.12 0.02 0.02 -0.07 0.00 0.00 0.04 8 1 0.07 0.28 0.06 -0.02 0.00 -0.04 0.01 0.03 0.03 9 1 0.14 0.09 0.28 0.04 0.01 -0.09 0.00 0.01 0.07 10 6 -0.02 -0.05 -0.01 -0.02 0.00 -0.01 0.01 0.00 0.01 11 1 -0.13 -0.18 -0.13 0.03 -0.07 0.04 -0.01 0.00 0.00 12 6 -0.16 0.00 0.07 -0.12 0.03 0.02 0.01 -0.01 -0.02 13 1 0.01 0.12 0.22 -0.43 0.11 -0.24 -0.39 -0.03 -0.36 14 1 -0.40 0.06 0.18 0.19 -0.06 -0.11 0.47 -0.13 -0.22 15 1 -0.19 -0.12 -0.10 -0.20 0.07 0.38 -0.04 0.11 0.43 16 8 0.13 -0.01 0.04 0.17 -0.06 0.06 -0.04 0.01 0.00 17 8 0.00 -0.01 -0.07 0.01 0.06 -0.06 -0.01 -0.01 0.02 18 1 0.04 -0.11 -0.21 0.06 -0.09 -0.27 -0.04 -0.17 -0.01 19 8 0.26 -0.17 -0.10 -0.10 0.04 0.00 0.06 -0.02 -0.01 20 8 -0.20 0.10 -0.01 -0.01 -0.02 -0.03 0.00 0.01 -0.02 7 8 9 A A A Frequencies -- 233.3987 261.0461 267.7601 Red. masses -- 1.1767 2.8786 1.5943 Frc consts -- 0.0378 0.1156 0.0673 IR Inten -- 45.9727 31.9593 28.1666 Atom AN X Y Z X Y Z X Y Z 1 1 -0.08 -0.05 0.39 -0.01 -0.06 -0.10 0.07 0.13 -0.32 2 6 0.03 0.01 0.02 -0.06 -0.08 0.05 -0.03 0.08 0.01 3 1 0.35 0.23 -0.05 -0.31 -0.11 0.12 -0.31 -0.10 0.07 4 1 -0.17 -0.16 -0.26 0.09 -0.12 0.26 0.14 0.20 0.25 5 6 0.02 0.00 0.00 -0.03 -0.07 -0.11 -0.03 0.08 0.02 6 1 0.03 0.00 0.00 0.01 -0.14 -0.13 -0.04 0.09 0.03 7 6 0.00 -0.01 -0.01 0.01 -0.01 -0.08 -0.02 -0.01 0.04 8 1 -0.02 -0.01 -0.01 0.10 -0.04 -0.10 -0.04 -0.01 0.04 9 1 0.00 -0.01 -0.02 -0.05 0.02 -0.07 0.04 -0.03 0.01 10 6 -0.01 0.00 -0.01 0.05 0.03 -0.04 -0.03 -0.04 0.03 11 1 0.01 0.00 0.01 0.03 -0.02 -0.06 -0.05 0.00 0.01 12 6 -0.01 -0.01 0.00 -0.03 0.08 0.05 0.11 -0.08 0.02 13 1 0.13 -0.01 0.12 -0.05 0.20 0.04 0.11 -0.17 0.02 14 1 -0.17 0.04 0.07 -0.05 0.03 0.08 0.17 -0.13 0.01 15 1 0.01 -0.05 -0.17 -0.08 0.04 0.12 0.18 0.03 0.01 16 8 0.04 -0.02 0.02 -0.12 -0.01 -0.09 0.01 0.08 -0.02 17 8 0.01 0.05 0.01 0.02 0.14 0.09 0.02 -0.03 -0.02 18 1 -0.05 -0.60 -0.25 -0.12 -0.68 -0.10 -0.06 -0.63 -0.22 19 8 -0.06 0.02 0.01 0.12 -0.04 -0.03 -0.01 -0.02 0.01 20 8 -0.01 -0.01 -0.02 0.06 0.02 0.13 -0.03 -0.02 -0.04 10 11 12 A A A Frequencies -- 303.2101 322.7751 385.0758 Red. masses -- 2.1380 3.3901 1.9560 Frc consts -- 0.1158 0.2081 0.1709 IR Inten -- 7.5761 5.9838 0.8114 Atom AN X Y Z X Y Z X Y Z 1 1 0.37 -0.02 -0.35 -0.08 -0.05 -0.06 0.23 -0.09 -0.13 2 6 0.17 0.03 -0.08 -0.05 -0.10 0.02 0.10 -0.03 -0.03 3 1 0.07 -0.14 -0.07 -0.15 -0.16 0.04 0.09 -0.07 -0.04 4 1 0.24 0.32 0.03 0.01 -0.15 0.09 0.12 0.15 -0.01 5 6 0.00 -0.05 0.05 0.01 -0.07 -0.03 -0.01 -0.08 0.00 6 1 -0.02 -0.04 0.06 -0.08 -0.14 -0.01 -0.04 -0.11 0.01 7 6 0.00 -0.03 0.04 0.12 0.04 0.12 0.02 0.13 0.06 8 1 0.00 -0.07 0.06 0.27 0.25 -0.01 0.10 0.55 -0.10 9 1 -0.07 0.00 0.01 0.18 0.04 0.38 0.11 0.15 0.50 10 6 0.03 0.04 0.02 0.04 -0.05 0.14 -0.04 0.01 -0.08 11 1 0.03 0.04 0.03 0.09 -0.02 0.19 -0.05 0.02 -0.09 12 6 -0.12 0.06 -0.09 -0.04 -0.09 -0.11 0.06 0.03 0.07 13 1 -0.15 0.07 -0.11 -0.04 -0.26 -0.12 0.09 0.10 0.10 14 1 -0.20 0.23 -0.14 -0.09 0.17 -0.23 0.10 -0.17 0.16 15 1 -0.22 -0.12 -0.15 -0.09 -0.24 -0.29 0.13 0.19 0.16 16 8 -0.03 -0.04 0.04 -0.06 0.01 -0.10 -0.02 -0.06 -0.02 17 8 -0.07 -0.09 0.02 0.07 0.13 0.04 0.00 0.02 0.03 18 1 -0.09 -0.42 -0.13 0.01 0.03 0.10 -0.01 -0.03 0.02 19 8 0.02 0.05 0.03 -0.02 0.07 0.12 -0.09 -0.01 -0.06 20 8 0.03 0.05 -0.01 -0.05 0.04 -0.17 -0.03 -0.05 0.00 13 14 15 A A A Frequencies -- 467.9126 496.1512 533.6503 Red. masses -- 2.9833 3.4490 4.9139 Frc consts -- 0.3848 0.5002 0.8245 IR Inten -- 6.3303 8.1435 8.6594 Atom AN X Y Z X Y Z X Y Z 1 1 0.29 -0.10 0.20 -0.21 0.12 0.11 0.01 -0.01 0.01 2 6 -0.01 0.17 0.04 -0.05 0.04 0.02 0.01 -0.01 0.00 3 1 -0.11 0.59 0.13 -0.16 0.12 0.06 0.00 0.00 0.00 4 1 0.10 0.28 0.19 -0.01 -0.23 0.07 0.01 -0.02 0.01 5 6 -0.13 0.01 -0.20 0.07 0.08 -0.09 0.01 0.00 -0.02 6 1 -0.08 0.12 -0.20 0.19 0.17 -0.11 0.01 0.00 -0.02 7 6 -0.02 0.04 -0.05 0.20 0.04 -0.11 0.04 0.03 -0.02 8 1 0.20 0.10 -0.15 0.32 0.31 -0.24 0.08 -0.33 0.08 9 1 0.02 0.04 0.08 0.31 0.04 0.21 -0.16 0.07 -0.31 10 6 -0.05 0.01 0.08 0.15 -0.08 -0.06 0.11 0.17 0.09 11 1 -0.06 0.00 0.08 0.25 -0.12 0.04 0.18 0.28 0.16 12 6 0.00 -0.04 -0.01 0.01 -0.03 0.01 0.08 0.28 0.01 13 1 0.00 -0.18 -0.02 0.00 0.14 0.00 0.11 0.40 0.04 14 1 0.05 0.02 -0.07 -0.07 -0.02 0.05 0.03 0.23 0.07 15 1 0.04 0.00 -0.08 -0.08 -0.15 0.05 0.06 0.28 0.06 16 8 0.06 -0.20 0.04 -0.08 0.06 0.11 -0.02 -0.01 0.01 17 8 -0.01 0.00 0.02 -0.18 -0.15 0.06 -0.03 -0.02 0.01 18 1 0.04 0.11 -0.02 -0.14 -0.10 0.00 -0.02 -0.02 0.01 19 8 0.07 -0.02 0.05 -0.05 0.03 0.00 0.00 -0.20 0.12 20 8 0.00 0.01 -0.02 -0.01 0.00 -0.01 -0.17 -0.19 -0.19 16 17 18 A A A Frequencies -- 632.2852 813.8110 827.6462 Red. masses -- 3.1404 2.8468 2.4339 Frc consts -- 0.7397 1.1109 0.9823 IR Inten -- 1.0688 4.5048 3.6243 Atom AN X Y Z X Y Z X Y Z 1 1 0.02 0.04 0.03 -0.04 -0.02 0.10 -0.05 0.12 -0.12 2 6 -0.10 0.13 0.01 0.03 -0.02 -0.03 -0.03 0.06 0.03 3 1 -0.12 0.23 0.03 -0.16 0.15 0.06 0.12 -0.14 -0.04 4 1 -0.07 0.23 0.06 0.14 -0.27 0.12 -0.13 0.22 -0.11 5 6 -0.12 -0.01 0.05 0.04 0.03 -0.08 0.04 0.03 0.09 6 1 -0.34 0.02 0.12 -0.06 0.12 -0.03 -0.12 -0.18 0.11 7 6 0.04 -0.14 0.16 0.09 -0.08 0.13 0.13 0.19 -0.02 8 1 -0.02 -0.10 0.17 0.25 -0.23 0.12 -0.12 -0.33 0.24 9 1 0.02 -0.13 0.12 0.13 -0.11 0.03 0.01 0.16 -0.60 10 6 0.23 -0.07 -0.10 -0.05 0.05 0.16 0.05 0.03 0.02 11 1 0.21 0.06 -0.12 -0.25 -0.15 -0.06 0.07 -0.18 0.03 12 6 0.02 0.04 -0.02 0.00 0.10 0.04 -0.03 -0.08 0.03 13 1 -0.06 0.48 -0.06 -0.06 -0.34 -0.03 0.00 -0.24 0.04 14 1 -0.16 0.07 0.07 0.17 0.40 -0.22 0.05 -0.08 -0.01 15 1 -0.22 -0.24 0.16 0.08 0.11 -0.21 0.04 -0.02 -0.04 16 8 0.03 -0.07 -0.03 0.00 0.01 0.01 -0.03 -0.13 -0.09 17 8 0.06 0.05 -0.02 -0.02 -0.01 0.01 -0.04 0.01 0.05 18 1 0.05 0.04 0.01 -0.01 0.00 0.00 -0.04 -0.01 0.05 19 8 -0.09 0.02 -0.07 -0.08 -0.01 -0.22 -0.03 0.00 -0.06 20 8 -0.01 -0.01 0.01 0.00 -0.01 0.05 0.00 0.00 0.01 19 20 21 A A A Frequencies -- 893.0439 907.8549 959.5816 Red. masses -- 1.9593 2.1770 1.8656 Frc consts -- 0.9207 1.0571 1.0121 IR Inten -- 1.2695 1.5799 12.3866 Atom AN X Y Z X Y Z X Y Z 1 1 0.09 -0.04 -0.12 -0.35 0.46 -0.17 0.30 -0.33 0.00 2 6 -0.05 0.01 0.05 -0.03 0.16 0.05 -0.08 -0.06 0.02 3 1 0.22 -0.17 -0.06 0.05 -0.25 -0.04 0.13 0.09 -0.02 4 1 -0.20 0.38 -0.16 -0.19 0.08 -0.17 -0.11 0.39 -0.02 5 6 -0.07 -0.07 0.05 0.09 -0.03 0.06 -0.09 -0.05 0.04 6 1 0.17 -0.13 -0.03 0.17 -0.24 0.01 -0.11 0.00 0.05 7 6 -0.06 0.01 -0.14 0.02 -0.13 -0.04 0.15 -0.03 -0.02 8 1 0.09 0.21 -0.25 0.09 0.15 -0.15 0.24 -0.18 -0.01 9 1 -0.07 0.06 0.17 0.21 -0.17 0.23 0.20 -0.06 -0.13 10 6 0.09 0.02 0.11 -0.10 -0.05 -0.02 -0.06 -0.04 -0.05 11 1 0.10 -0.14 0.10 -0.08 -0.12 0.00 0.00 -0.24 0.00 12 6 0.04 0.00 0.08 0.00 0.12 -0.02 -0.05 0.07 -0.04 13 1 -0.12 -0.19 -0.07 0.04 -0.04 0.00 0.11 -0.11 0.09 14 1 0.06 0.42 -0.17 0.08 0.10 -0.06 0.10 -0.19 0.02 15 1 -0.09 -0.28 -0.09 0.11 0.26 -0.11 0.20 0.43 -0.10 16 8 0.01 0.05 0.04 -0.01 -0.09 -0.06 0.00 0.07 0.05 17 8 0.03 0.01 -0.03 -0.01 0.01 0.02 0.02 0.00 -0.02 18 1 0.03 0.00 -0.03 -0.01 0.00 0.02 0.02 -0.01 -0.03 19 8 -0.02 -0.02 -0.08 0.02 0.01 0.04 0.00 0.01 0.02 20 8 -0.01 -0.02 0.01 0.00 0.00 0.00 0.01 0.01 0.00 22 23 24 A A A Frequencies -- 1016.9867 1023.7894 1068.4402 Red. masses -- 2.5418 2.7133 1.7016 Frc consts -- 1.5489 1.6756 1.1445 IR Inten -- 2.2508 3.8480 6.5321 Atom AN X Y Z X Y Z X Y Z 1 1 -0.22 0.28 -0.07 0.06 -0.02 -0.10 0.15 -0.13 -0.08 2 6 0.01 0.08 0.02 -0.04 0.00 0.05 -0.01 -0.07 0.06 3 1 -0.02 -0.12 0.00 0.16 -0.13 -0.04 0.25 -0.20 -0.03 4 1 -0.07 -0.04 -0.08 -0.15 0.25 -0.11 -0.10 0.20 -0.07 5 6 0.02 -0.09 -0.04 -0.02 -0.04 -0.04 0.01 0.13 -0.02 6 1 0.17 -0.12 -0.09 0.20 -0.13 -0.12 0.09 0.08 -0.05 7 6 0.04 -0.01 0.03 0.01 -0.06 0.03 0.03 0.01 0.00 8 1 0.41 -0.20 -0.04 0.40 -0.16 -0.08 0.09 -0.06 0.00 9 1 -0.21 0.10 0.06 -0.05 -0.02 0.10 0.44 -0.18 -0.12 10 6 0.01 0.13 0.05 -0.03 0.09 0.06 -0.10 -0.03 0.04 11 1 0.00 0.30 0.04 -0.11 0.42 -0.01 -0.21 0.28 -0.07 12 6 -0.07 -0.10 -0.05 -0.01 -0.08 -0.05 0.09 0.00 -0.03 13 1 0.10 0.03 0.10 0.05 0.23 0.03 -0.05 0.39 -0.12 14 1 -0.09 -0.46 0.17 -0.15 -0.32 0.16 -0.16 0.13 0.05 15 1 0.02 0.11 0.14 -0.06 -0.05 0.19 -0.15 -0.28 0.15 16 8 -0.11 -0.01 0.15 0.17 0.09 -0.12 -0.07 -0.06 0.02 17 8 0.10 0.02 -0.12 -0.12 -0.03 0.14 0.03 0.01 -0.04 18 1 0.03 -0.05 -0.01 0.02 0.08 -0.07 -0.03 -0.03 0.05 19 8 -0.01 -0.01 -0.05 -0.01 -0.01 -0.05 0.00 0.00 -0.01 20 8 0.00 0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.01 25 26 27 A A A Frequencies -- 1138.0951 1150.3385 1162.4820 Red. masses -- 2.1592 2.2166 1.9076 Frc consts -- 1.6478 1.7282 1.5188 IR Inten -- 4.7066 44.2075 19.7526 Atom AN X Y Z X Y Z X Y Z 1 1 0.20 -0.28 0.14 0.09 -0.12 0.06 0.18 -0.13 -0.13 2 6 -0.14 0.02 -0.11 0.02 -0.05 -0.01 -0.06 -0.03 0.06 3 1 -0.18 0.62 -0.01 0.04 -0.01 0.00 0.26 -0.10 -0.05 4 1 0.04 0.30 0.16 0.07 -0.05 0.07 -0.15 0.31 -0.08 5 6 0.21 -0.09 0.10 0.00 0.15 0.10 0.10 0.09 -0.12 6 1 0.30 0.04 0.09 -0.18 0.27 0.17 0.53 0.14 -0.26 7 6 0.01 -0.02 -0.02 -0.04 -0.08 -0.09 -0.08 -0.01 0.12 8 1 -0.16 0.08 0.02 -0.10 0.28 -0.18 -0.12 0.00 0.13 9 1 0.04 -0.02 0.06 0.13 -0.10 0.22 -0.27 0.06 0.10 10 6 -0.05 0.06 0.02 0.08 0.05 0.13 0.10 -0.03 -0.03 11 1 -0.05 0.22 0.02 0.26 0.03 0.31 0.03 -0.14 -0.11 12 6 0.02 -0.03 0.01 -0.08 -0.01 -0.08 -0.06 0.02 0.01 13 1 -0.04 0.02 -0.03 0.18 0.00 0.14 0.05 -0.19 0.08 14 1 -0.06 0.03 0.02 0.00 -0.38 0.10 0.12 -0.07 -0.04 15 1 -0.06 -0.12 0.05 0.11 0.34 0.07 0.10 0.21 -0.11 16 8 -0.05 0.00 -0.02 -0.02 -0.07 -0.05 -0.03 -0.02 -0.01 17 8 0.00 0.00 -0.01 0.01 0.01 0.00 0.00 0.00 -0.01 18 1 -0.03 -0.05 0.03 -0.06 -0.02 0.11 -0.02 -0.02 0.03 19 8 0.01 -0.01 -0.01 -0.01 -0.03 -0.06 -0.01 0.00 0.01 20 8 0.00 0.00 0.00 0.01 0.02 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1195.8366 1272.7826 1278.9627 Red. masses -- 2.3080 1.4601 4.6619 Frc consts -- 1.9446 1.3936 4.4929 IR Inten -- 7.5667 2.4122 12.0155 Atom AN X Y Z X Y Z X Y Z 1 1 -0.04 0.05 -0.01 -0.01 -0.03 0.09 0.00 -0.02 0.07 2 6 -0.01 0.03 -0.02 0.01 0.00 -0.03 0.01 0.00 -0.02 3 1 -0.07 0.08 0.00 -0.04 0.03 0.00 -0.02 0.02 0.00 4 1 -0.01 0.02 -0.01 0.08 -0.05 0.07 0.06 -0.03 0.05 5 6 0.02 -0.09 -0.05 -0.02 0.04 0.10 -0.01 0.03 0.07 6 1 0.13 -0.16 -0.09 0.25 0.27 0.05 0.24 0.25 0.02 7 6 -0.04 0.09 0.01 -0.03 0.02 -0.01 -0.03 0.02 -0.01 8 1 -0.28 -0.01 0.13 0.62 -0.25 -0.16 0.44 -0.17 -0.11 9 1 -0.10 0.10 -0.07 -0.31 0.15 0.08 -0.37 0.17 0.07 10 6 -0.02 -0.17 0.17 -0.01 -0.02 -0.02 -0.02 -0.06 0.04 11 1 0.02 -0.47 0.21 -0.17 -0.31 -0.20 0.03 -0.35 0.08 12 6 0.06 0.06 -0.14 0.03 0.00 0.00 0.02 0.01 -0.06 13 1 0.18 0.53 -0.01 -0.02 0.09 -0.05 0.05 0.17 -0.03 14 1 -0.14 -0.12 0.09 -0.02 0.05 0.00 -0.08 -0.09 0.06 15 1 0.01 0.14 0.21 -0.01 -0.06 0.01 -0.02 0.00 0.08 16 8 0.01 0.03 0.02 -0.01 -0.03 -0.04 -0.01 -0.03 -0.03 17 8 0.00 -0.01 0.00 0.00 0.01 -0.01 0.00 0.01 0.00 18 1 0.04 0.01 -0.06 -0.07 -0.03 0.12 -0.07 -0.02 0.11 19 8 -0.03 -0.03 -0.05 -0.05 -0.07 0.04 0.16 0.31 -0.07 20 8 0.03 0.05 0.01 0.04 0.07 -0.02 -0.15 -0.28 0.06 31 32 33 A A A Frequencies -- 1333.1913 1353.7163 1384.1310 Red. masses -- 1.4239 1.2339 1.4203 Frc consts -- 1.4911 1.3322 1.6031 IR Inten -- 4.0164 27.5673 5.0824 Atom AN X Y Z X Y Z X Y Z 1 1 -0.03 -0.02 0.12 -0.01 0.02 0.02 -0.06 0.05 -0.05 2 6 0.02 0.02 -0.06 0.01 0.01 0.00 0.00 -0.02 0.01 3 1 -0.13 0.05 0.00 -0.02 -0.05 0.01 0.03 0.07 0.01 4 1 0.09 -0.14 0.05 -0.01 -0.02 -0.02 -0.02 0.11 -0.01 5 6 -0.08 -0.02 0.06 -0.04 -0.02 0.01 0.06 -0.01 0.00 6 1 0.51 -0.22 -0.15 0.29 0.25 -0.07 -0.36 0.08 0.14 7 6 -0.08 0.07 0.01 0.02 0.01 0.04 -0.02 0.04 -0.04 8 1 0.12 -0.11 -0.01 0.02 -0.10 0.07 0.20 -0.09 -0.08 9 1 0.56 -0.22 -0.15 -0.07 0.03 0.00 -0.25 0.14 0.04 10 6 0.08 -0.06 0.02 -0.08 -0.04 -0.06 0.02 -0.16 0.03 11 1 -0.06 0.30 -0.12 0.56 0.23 0.62 -0.10 0.64 -0.07 12 6 -0.05 0.03 0.00 0.01 0.00 0.03 -0.04 -0.01 0.03 13 1 0.07 -0.11 0.10 -0.09 0.02 -0.06 0.03 0.16 0.09 14 1 0.12 -0.05 -0.04 -0.01 0.11 -0.02 0.16 0.18 -0.18 15 1 0.02 0.10 -0.04 0.05 0.02 -0.10 0.15 0.23 -0.13 16 8 0.00 0.00 -0.01 0.00 0.00 -0.02 -0.01 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 -0.06 -0.02 0.09 0.05 0.01 -0.08 19 8 0.00 0.01 -0.01 0.00 -0.02 -0.04 0.00 0.01 -0.01 20 8 0.00 -0.01 0.00 0.01 0.02 0.00 0.00 0.01 0.01 34 35 36 A A A Frequencies -- 1385.8802 1399.5488 1416.2457 Red. masses -- 1.2489 1.1412 1.2566 Frc consts -- 1.4133 1.3170 1.4850 IR Inten -- 13.6498 27.7139 9.6167 Atom AN X Y Z X Y Z X Y Z 1 1 -0.16 0.16 -0.05 -0.14 0.11 -0.04 -0.38 0.27 -0.17 2 6 0.05 -0.02 0.04 0.02 -0.03 0.01 0.05 -0.11 0.01 3 1 -0.14 0.03 0.09 -0.03 0.10 0.05 -0.12 0.47 0.13 4 1 -0.11 0.13 -0.17 -0.03 0.14 -0.05 -0.06 0.42 -0.12 5 6 -0.05 -0.09 0.00 0.00 -0.02 0.01 0.02 0.03 -0.01 6 1 0.18 0.70 0.02 0.02 0.32 0.04 -0.13 -0.21 0.00 7 6 0.06 0.00 -0.02 -0.03 0.01 0.01 -0.05 0.01 0.01 8 1 -0.30 0.10 0.07 0.07 -0.04 -0.01 0.15 -0.11 -0.02 9 1 0.06 0.00 -0.04 0.13 -0.06 -0.01 0.10 -0.05 0.04 10 6 0.02 0.01 0.03 0.00 0.02 -0.01 0.00 0.00 -0.02 11 1 -0.23 0.07 -0.23 0.05 -0.10 0.04 0.12 -0.08 0.10 12 6 -0.01 -0.01 -0.01 0.00 0.01 0.00 0.01 0.03 0.00 13 1 0.05 0.03 0.05 0.00 -0.05 -0.01 -0.03 -0.14 -0.04 14 1 0.04 0.00 -0.04 0.00 -0.05 0.03 -0.02 -0.13 0.09 15 1 0.00 0.02 0.03 -0.04 -0.06 0.01 -0.07 -0.11 -0.02 16 8 0.01 0.00 -0.02 -0.06 0.00 -0.02 0.02 0.00 0.01 17 8 -0.01 0.01 -0.01 0.02 -0.02 0.05 -0.01 0.00 -0.01 18 1 -0.17 -0.07 0.25 0.48 0.20 -0.70 -0.16 -0.08 0.23 19 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1425.8499 1438.8322 1471.0971 Red. masses -- 1.4571 1.4418 1.0900 Frc consts -- 1.7454 1.7586 1.3899 IR Inten -- 36.9966 2.3494 5.9523 Atom AN X Y Z X Y Z X Y Z 1 1 0.20 -0.08 -0.08 -0.04 -0.02 0.12 -0.03 0.02 -0.01 2 6 -0.04 0.06 0.03 0.01 -0.01 -0.02 0.00 0.00 0.00 3 1 0.14 -0.17 -0.05 -0.05 -0.05 0.00 0.09 0.01 -0.03 4 1 -0.05 -0.19 0.00 0.05 0.04 0.03 0.06 -0.02 0.08 5 6 0.08 -0.08 -0.04 -0.05 0.05 0.03 -0.02 0.02 0.00 6 1 -0.32 0.36 0.15 0.18 -0.14 -0.07 0.04 -0.04 -0.03 7 6 -0.09 0.05 0.00 0.09 -0.02 -0.03 0.02 0.03 -0.07 8 1 0.17 -0.21 -0.01 -0.20 0.06 0.05 -0.25 -0.57 0.24 9 1 0.25 -0.08 0.06 -0.37 0.18 0.08 0.13 0.06 0.68 10 6 0.01 -0.03 0.00 -0.01 -0.08 0.03 0.00 0.02 0.00 11 1 0.07 0.00 0.06 -0.13 0.31 -0.08 -0.03 -0.04 -0.04 12 6 0.01 0.09 -0.01 0.03 0.12 -0.01 -0.01 -0.02 0.01 13 1 0.00 -0.31 -0.04 -0.07 -0.40 -0.11 -0.03 0.13 -0.01 14 1 0.05 -0.33 0.19 -0.02 -0.36 0.27 0.06 -0.01 -0.03 15 1 -0.21 -0.28 -0.05 -0.21 -0.28 -0.05 0.05 0.01 -0.11 16 8 0.01 0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 17 8 -0.01 0.00 -0.01 0.01 0.00 0.01 0.00 0.00 0.00 18 1 -0.11 -0.04 0.15 0.08 0.03 -0.11 0.01 0.01 -0.02 19 8 0.00 0.00 0.00 0.00 0.00 -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 -- 1487.1423 1495.0862 1497.6912 Red. masses -- 1.0563 1.0596 1.0482 Frc consts -- 1.3764 1.3955 1.3853 IR Inten -- 5.3956 0.8681 13.5609 Atom AN X Y Z X Y Z X Y Z 1 1 -0.02 0.01 0.00 -0.01 -0.15 0.52 -0.01 -0.06 0.22 2 6 0.00 0.00 0.00 0.04 0.01 -0.02 0.01 0.00 -0.01 3 1 0.04 0.01 -0.01 -0.46 -0.38 0.07 -0.17 -0.17 0.02 4 1 0.03 0.01 0.04 -0.12 0.33 -0.21 -0.04 0.14 -0.07 5 6 0.00 0.01 0.00 0.04 0.01 -0.02 0.02 0.01 -0.01 6 1 0.02 -0.04 -0.01 -0.09 -0.04 0.01 -0.06 0.01 0.01 7 6 0.02 -0.01 0.00 -0.02 0.00 0.00 -0.01 0.01 -0.01 8 1 0.00 0.01 0.00 0.03 -0.03 0.00 0.00 -0.14 0.04 9 1 -0.07 0.02 0.00 0.04 -0.02 0.03 0.01 0.02 0.14 10 6 -0.04 0.01 -0.01 0.00 0.01 0.00 0.00 -0.02 -0.03 11 1 0.04 -0.04 0.07 0.01 -0.06 0.02 0.04 0.06 0.01 12 6 -0.04 0.02 -0.01 -0.01 0.00 0.02 0.01 0.00 -0.04 13 1 0.47 0.12 0.40 -0.07 0.18 -0.04 0.21 -0.39 0.13 14 1 0.51 -0.01 -0.30 0.15 -0.14 0.00 -0.29 0.33 -0.04 15 1 -0.29 -0.35 0.12 0.03 -0.07 -0.26 -0.08 0.14 0.61 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 -0.01 0.00 -0.01 -0.01 0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1510.5889 3050.6374 3056.3252 Red. masses -- 1.0494 1.0386 1.0802 Frc consts -- 1.4108 5.6950 5.9450 IR Inten -- 6.5304 11.2380 7.6699 Atom AN X Y Z X Y Z X Y Z 1 1 -0.37 0.13 0.33 -0.29 -0.38 -0.14 -0.10 -0.12 -0.04 2 6 -0.03 -0.01 -0.04 -0.03 0.04 -0.02 0.00 0.01 0.01 3 1 0.40 -0.20 -0.17 0.19 -0.08 0.66 0.01 -0.01 0.04 4 1 0.35 0.32 0.50 0.39 0.01 -0.29 0.12 0.01 -0.08 5 6 0.00 -0.03 -0.02 0.01 0.00 0.01 -0.02 0.01 -0.07 6 1 -0.04 0.11 0.00 -0.06 0.02 -0.18 0.27 -0.10 0.85 7 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.03 8 1 -0.01 0.06 -0.01 0.00 0.00 0.00 -0.12 -0.10 -0.31 9 1 0.05 -0.03 -0.08 0.01 0.02 0.00 0.06 0.13 -0.01 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 -0.01 0.00 0.00 0.00 0.00 -0.04 0.00 0.04 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.02 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.02 -0.01 0.02 0.00 0.00 0.00 -0.01 0.00 -0.01 15 1 0.01 0.01 -0.01 0.00 0.00 0.00 0.01 -0.01 0.00 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 -0.03 -0.02 0.04 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 -- 3068.1048 3069.6081 3091.0369 Red. masses -- 1.0543 1.0479 1.0856 Frc consts -- 5.8471 5.8177 6.1114 IR Inten -- 19.5734 5.7289 17.2884 Atom AN X Y Z X Y Z X Y Z 1 1 -0.03 -0.04 -0.01 0.03 0.03 0.01 0.01 0.01 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.01 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 4 1 0.05 0.00 -0.03 -0.04 0.00 0.03 -0.01 0.00 0.01 5 6 -0.01 0.00 -0.02 0.01 0.00 0.02 0.00 0.00 0.00 6 1 0.08 -0.03 0.25 -0.07 0.02 -0.21 -0.01 0.00 -0.04 7 6 0.00 0.01 -0.05 0.00 -0.01 0.04 0.00 0.00 0.02 8 1 0.20 0.18 0.54 -0.15 -0.14 -0.41 -0.08 -0.07 -0.21 9 1 -0.14 -0.34 0.03 0.11 0.26 -0.03 0.04 0.10 -0.01 10 6 -0.01 0.00 0.01 0.01 0.00 -0.01 -0.06 0.00 0.06 11 1 0.11 0.01 -0.11 -0.14 0.00 0.14 0.68 0.02 -0.66 12 6 0.01 0.03 -0.01 0.00 0.04 -0.01 0.01 0.00 -0.01 13 1 -0.23 -0.01 0.27 -0.27 -0.01 0.32 -0.10 0.00 0.11 14 1 -0.15 -0.14 -0.28 -0.19 -0.18 -0.34 0.01 0.00 0.01 15 1 0.32 -0.20 0.09 0.42 -0.26 0.12 -0.02 0.01 -0.01 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 3120.6313 3130.1085 3138.2131 Red. masses -- 1.0998 1.1017 1.1018 Frc consts -- 6.3101 6.3599 6.3931 IR Inten -- 2.7177 21.1985 16.9145 Atom AN X Y Z X Y Z X Y Z 1 1 -0.10 -0.14 -0.05 0.33 0.45 0.15 0.33 0.46 0.17 2 6 0.01 0.01 0.01 -0.02 -0.03 -0.08 -0.08 -0.04 0.03 3 1 -0.03 0.02 -0.11 0.19 -0.09 0.66 -0.05 0.01 -0.11 4 1 -0.03 0.00 0.03 -0.30 -0.01 0.20 0.63 0.01 -0.46 5 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 6 1 0.01 0.00 0.03 0.04 -0.02 0.13 0.00 0.00 -0.01 7 6 -0.04 -0.08 -0.03 -0.01 -0.01 -0.01 0.00 -0.01 0.00 8 1 0.15 0.13 0.43 0.03 0.03 0.09 0.02 0.01 0.05 9 1 0.32 0.78 -0.10 0.05 0.13 -0.02 0.05 0.11 -0.01 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.02 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 15 1 -0.01 0.01 0.00 -0.01 0.01 0.00 -0.01 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 -- 3149.4125 3154.3792 3835.9775 Red. masses -- 1.1033 1.1021 1.0684 Frc consts -- 6.4479 6.4610 9.2631 IR Inten -- 16.4834 12.5550 40.6659 Atom AN X Y Z X Y Z X Y Z 1 1 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.01 0.01 0.01 0.02 0.00 0.00 0.00 9 1 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 11 1 0.04 0.00 -0.04 -0.09 -0.01 0.09 0.00 0.00 0.00 12 6 -0.08 0.01 -0.04 0.03 -0.03 -0.08 0.00 0.00 0.00 13 1 0.14 0.01 -0.19 -0.51 -0.03 0.60 0.00 0.00 0.00 14 1 0.26 0.27 0.49 0.26 0.24 0.43 0.00 0.00 0.00 15 1 0.61 -0.39 0.17 -0.16 0.10 -0.06 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 -0.05 0.02 -0.03 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.85 -0.25 0.45 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 -- 746.084951793.666312205.60121 X 0.99843 -0.05505 -0.01038 Y 0.05499 0.99847 -0.00646 Z 0.01072 0.00588 0.99993 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.11609 0.04829 0.03927 Rotational constants (GHZ): 2.41895 1.00617 0.81825 Zero-point vibrational energy 435639.6 (Joules/Mol) 104.12037 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 65.81 100.81 141.20 192.06 275.01 (Kelvin) 314.12 335.81 375.59 385.25 436.25 464.40 554.04 673.22 713.85 767.80 909.72 1170.89 1190.80 1284.89 1306.20 1380.62 1463.22 1473.00 1537.25 1637.46 1655.08 1672.55 1720.54 1831.25 1840.14 1918.16 1947.69 1991.45 1993.97 2013.64 2037.66 2051.48 2070.16 2116.58 2139.66 2151.09 2154.84 2173.40 4389.18 4397.36 4414.31 4416.48 4447.31 4489.89 4503.52 4515.18 4531.30 4538.44 5519.11 Zero-point correction= 0.165926 (Hartree/Particle) Thermal correction to Energy= 0.176893 Thermal correction to Enthalpy= 0.177837 Thermal correction to Gibbs Free Energy= 0.128479 Sum of electronic and zero-point Energies= -497.699662 Sum of electronic and thermal Energies= -497.688696 Sum of electronic and thermal Enthalpies= -497.687751 Sum of electronic and thermal Free Energies= -497.737109 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 111.002 38.415 103.882 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.614 Rotational 0.889 2.981 29.469 Vibrational 109.224 32.453 32.421 Vibration 1 0.595 1.979 4.994 Vibration 2 0.598 1.968 4.151 Vibration 3 0.604 1.950 3.491 Vibration 4 0.613 1.920 2.895 Vibration 5 0.634 1.852 2.217 Vibration 6 0.646 1.813 1.973 Vibration 7 0.654 1.790 1.853 Vibration 8 0.669 1.744 1.655 Vibration 9 0.673 1.732 1.611 Vibration 10 0.695 1.668 1.399 Vibration 11 0.708 1.630 1.296 Vibration 12 0.754 1.502 1.019 Vibration 13 0.825 1.321 0.743 Vibration 14 0.852 1.259 0.668 Vibration 15 0.889 1.176 0.579 Q Log10(Q) Ln(Q) Total Bot 0.801060D-59 -59.096335 -136.074340 Total V=0 0.167623D+18 17.224332 39.660491 Vib (Bot) 0.105557D-72 -72.976513 -168.034631 Vib (Bot) 1 0.452161D+01 0.655293 1.508867 Vib (Bot) 2 0.294345D+01 0.468857 1.079582 Vib (Bot) 3 0.209187D+01 0.320535 0.738058 Vib (Bot) 4 0.152584D+01 0.183509 0.422545 Vib (Bot) 5 0.104666D+01 0.019804 0.045601 Vib (Bot) 6 0.906630D+00 -0.042570 -0.098021 Vib (Bot) 7 0.842609D+00 -0.074374 -0.171253 Vib (Bot) 8 0.743668D+00 -0.128621 -0.296160 Vib (Bot) 9 0.722592D+00 -0.141107 -0.324910 Vib (Bot) 10 0.626073D+00 -0.203375 -0.468288 Vib (Bot) 11 0.581426D+00 -0.235506 -0.542272 Vib (Bot) 12 0.467859D+00 -0.329885 -0.759588 Vib (Bot) 13 0.361116D+00 -0.442354 -1.018557 Vib (Bot) 14 0.332386D+00 -0.478357 -1.101458 Vib (Bot) 15 0.298669D+00 -0.524810 -1.208420 Vib (V=0) 0.220879D+04 3.344154 7.700200 Vib (V=0) 1 0.504917D+01 0.703220 1.619223 Vib (V=0) 2 0.348562D+01 0.542279 1.248645 Vib (V=0) 3 0.265079D+01 0.423376 0.974860 Vib (V=0) 4 0.210567D+01 0.323391 0.744635 Vib (V=0) 5 0.165995D+01 0.220096 0.506789 Vib (V=0) 6 0.153536D+01 0.186211 0.428767 Vib (V=0) 7 0.147979D+01 0.170200 0.391900 Vib (V=0) 8 0.139613D+01 0.144925 0.333701 Vib (V=0) 9 0.137871D+01 0.139474 0.321152 Vib (V=0) 10 0.130123D+01 0.114354 0.263309 Vib (V=0) 11 0.126685D+01 0.102725 0.236532 Vib (V=0) 12 0.118476D+01 0.073629 0.169538 Vib (V=0) 13 0.111677D+01 0.047964 0.110440 Vib (V=0) 14 0.110040D+01 0.041551 0.095674 Vib (V=0) 15 0.108241D+01 0.034392 0.079191 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.616983D+08 7.790273 17.937766 Rotational 0.615000D+06 5.788875 13.329377 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000007051 0.000004019 0.000007020 2 6 0.000009579 -0.000006628 -0.000009297 3 1 -0.000003968 0.000000013 -0.000006432 4 1 -0.000016495 -0.000003200 0.000010286 5 6 0.000001308 -0.000039465 0.000004086 6 1 -0.000001409 0.000008855 0.000002981 7 6 -0.000009918 -0.000006438 -0.000011546 8 1 -0.000003950 0.000002291 -0.000010183 9 1 0.000005459 0.000007525 0.000001319 10 6 -0.000043387 -0.000026723 -0.000012487 11 1 0.000004309 -0.000000676 -0.000004398 12 6 -0.000001597 0.000013627 -0.000007352 13 1 0.000003062 -0.000001270 0.000006347 14 1 -0.000006245 -0.000008934 -0.000011126 15 1 0.000010734 -0.000004714 0.000001246 16 8 0.000008216 0.000024568 -0.000018845 17 8 0.000025890 -0.000008516 0.000045391 18 1 -0.000033705 0.000013633 -0.000023886 19 8 0.000006934 -0.000018073 0.000024452 20 8 0.000038132 0.000050106 0.000012424 ------------------------------------------------------------------- Cartesian Forces: Max 0.000050106 RMS 0.000016938 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000062772 RMS 0.000014040 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 --- 0.00210 0.00269 0.00275 0.00360 0.00509 Eigenvalues --- 0.00710 0.00945 0.03448 0.03519 0.03750 Eigenvalues --- 0.03936 0.04258 0.04451 0.04461 0.04540 Eigenvalues --- 0.05426 0.05716 0.06915 0.07143 0.07745 Eigenvalues --- 0.10791 0.12358 0.12585 0.13171 0.13406 Eigenvalues --- 0.14161 0.14841 0.17784 0.18050 0.18649 Eigenvalues --- 0.19086 0.19523 0.21642 0.25025 0.27061 Eigenvalues --- 0.28710 0.29869 0.30459 0.32185 0.33063 Eigenvalues --- 0.33682 0.33919 0.34097 0.34238 0.34366 Eigenvalues --- 0.34586 0.34670 0.34810 0.34951 0.35079 Eigenvalues --- 0.35392 0.43372 0.52757 0.53684 Angle between quadratic step and forces= 77.52 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00040988 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05944 -0.00001 0.00000 -0.00002 -0.00002 2.05941 R2 2.06210 -0.00001 0.00000 -0.00002 -0.00002 2.06208 R3 2.05804 -0.00002 0.00000 -0.00005 -0.00005 2.05798 R4 2.86735 0.00000 0.00000 -0.00003 -0.00003 2.86732 R5 2.06573 0.00000 0.00000 -0.00001 -0.00001 2.06573 R6 2.88046 -0.00001 0.00000 0.00000 0.00000 2.88046 R7 2.70005 0.00002 0.00000 0.00009 0.00009 2.70015 R8 2.06429 -0.00001 0.00000 -0.00003 -0.00003 2.06426 R9 2.05948 -0.00001 0.00000 -0.00004 -0.00004 2.05944 R10 2.87463 -0.00001 0.00000 0.00001 0.00001 2.87464 R11 2.06054 -0.00001 0.00000 -0.00002 -0.00002 2.06052 R12 2.85624 0.00000 0.00000 0.00003 0.00003 2.85627 R13 2.76919 -0.00006 0.00000 -0.00022 -0.00022 2.76897 R14 2.05641 0.00000 0.00000 -0.00002 -0.00002 2.05639 R15 2.05688 -0.00001 0.00000 -0.00003 -0.00003 2.05685 R16 2.05743 -0.00001 0.00000 -0.00004 -0.00004 2.05739 R17 2.69037 -0.00002 0.00000 -0.00008 -0.00008 2.69029 R18 1.81817 -0.00004 0.00000 -0.00008 -0.00008 1.81809 R19 2.45553 -0.00006 0.00000 -0.00009 -0.00009 2.45545 A1 1.89462 0.00000 0.00000 -0.00004 -0.00004 1.89458 A2 1.88196 0.00000 0.00000 0.00000 0.00000 1.88195 A3 1.92143 0.00000 0.00000 0.00001 0.00001 1.92144 A4 1.90303 0.00000 0.00000 0.00002 0.00002 1.90305 A5 1.92940 0.00000 0.00000 0.00000 0.00000 1.92940 A6 1.93234 0.00000 0.00000 0.00002 0.00002 1.93235 A7 1.91742 0.00000 0.00000 0.00005 0.00005 1.91747 A8 1.96104 0.00001 0.00000 0.00010 0.00010 1.96115 A9 1.94659 0.00002 0.00000 0.00007 0.00007 1.94666 A10 1.92458 0.00000 0.00000 -0.00004 -0.00004 1.92454 A11 1.88299 0.00000 0.00000 -0.00009 -0.00009 1.88290 A12 1.82819 -0.00002 0.00000 -0.00011 -0.00011 1.82808 A13 1.89744 0.00000 0.00000 -0.00003 -0.00003 1.89741 A14 1.90180 0.00000 0.00000 0.00005 0.00005 1.90185 A15 2.02212 -0.00001 0.00000 -0.00008 -0.00008 2.02204 A16 1.86392 0.00000 0.00000 0.00002 0.00002 1.86395 A17 1.89550 0.00000 0.00000 -0.00004 -0.00004 1.89546 A18 1.87689 0.00001 0.00000 0.00008 0.00008 1.87697 A19 1.89991 0.00001 0.00000 0.00004 0.00004 1.89996 A20 2.03316 -0.00001 0.00000 -0.00012 -0.00012 2.03304 A21 1.90765 -0.00001 0.00000 -0.00006 -0.00006 1.90759 A22 1.93508 0.00000 0.00000 0.00002 0.00002 1.93511 A23 1.83834 0.00000 0.00000 0.00007 0.00007 1.83842 A24 1.83896 0.00001 0.00000 0.00005 0.00005 1.83901 A25 1.94268 0.00000 0.00000 0.00000 0.00000 1.94269 A26 1.91129 -0.00001 0.00000 -0.00008 -0.00008 1.91122 A27 1.92509 0.00000 0.00000 0.00004 0.00004 1.92513 A28 1.87843 0.00000 0.00000 -0.00005 -0.00005 1.87838 A29 1.90369 0.00000 0.00000 0.00009 0.00009 1.90377 A30 1.90167 0.00000 0.00000 -0.00001 -0.00001 1.90166 A31 1.89123 0.00002 0.00000 0.00007 0.00007 1.89130 A32 1.77505 0.00001 0.00000 0.00009 0.00009 1.77514 A33 1.95925 -0.00006 0.00000 -0.00013 -0.00013 1.95912 D1 -1.00822 0.00000 0.00000 -0.00037 -0.00037 -1.00859 D2 1.14121 0.00000 0.00000 -0.00030 -0.00030 1.14090 D3 -3.09522 -0.00001 0.00000 -0.00033 -0.00033 -3.09555 D4 -3.10136 0.00000 0.00000 -0.00032 -0.00032 -3.10168 D5 -0.95193 0.00000 0.00000 -0.00026 -0.00026 -0.95219 D6 1.09483 0.00000 0.00000 -0.00028 -0.00028 1.09455 D7 1.07104 0.00000 0.00000 -0.00036 -0.00036 1.07069 D8 -3.06271 0.00000 0.00000 -0.00029 -0.00029 -3.06300 D9 -1.01595 -0.00001 0.00000 -0.00031 -0.00031 -1.01627 D10 1.42120 0.00001 0.00000 0.00023 0.00023 1.42143 D11 -0.60409 0.00000 0.00000 0.00019 0.00019 -0.60390 D12 -2.72251 0.00000 0.00000 0.00010 0.00010 -2.72240 D13 -2.71658 0.00001 0.00000 0.00035 0.00035 -2.71623 D14 1.54131 0.00001 0.00000 0.00031 0.00031 1.54162 D15 -0.57710 0.00000 0.00000 0.00022 0.00022 -0.57688 D16 -0.69486 -0.00001 0.00000 0.00016 0.00016 -0.69470 D17 -2.72015 -0.00001 0.00000 0.00012 0.00012 -2.72003 D18 1.44462 -0.00001 0.00000 0.00003 0.00003 1.44465 D19 1.27626 0.00000 0.00000 0.00020 0.00020 1.27646 D20 -0.83100 0.00000 0.00000 0.00015 0.00015 -0.83084 D21 -2.88137 0.00001 0.00000 0.00029 0.00029 -2.88107 D22 -3.12852 0.00000 0.00000 -0.00018 -0.00018 -3.12871 D23 -0.92558 0.00000 0.00000 -0.00020 -0.00020 -0.92578 D24 1.15526 0.00000 0.00000 -0.00026 -0.00026 1.15500 D25 -0.98802 0.00000 0.00000 -0.00031 -0.00031 -0.98833 D26 1.21493 0.00000 0.00000 -0.00033 -0.00033 1.21460 D27 -2.98742 0.00000 0.00000 -0.00039 -0.00039 -2.98781 D28 1.02298 0.00000 0.00000 -0.00026 -0.00026 1.02272 D29 -3.05726 0.00000 0.00000 -0.00028 -0.00028 -3.05754 D30 -0.97642 0.00000 0.00000 -0.00034 -0.00034 -0.97676 D31 1.06046 -0.00001 0.00000 -0.00076 -0.00076 1.05970 D32 -1.01442 -0.00001 0.00000 -0.00065 -0.00065 -1.01507 D33 -3.10712 -0.00001 0.00000 -0.00062 -0.00062 -3.10774 D34 -3.03745 -0.00001 0.00000 -0.00077 -0.00077 -3.03823 D35 1.17085 0.00000 0.00000 -0.00067 -0.00067 1.17018 D36 -0.92185 0.00000 0.00000 -0.00064 -0.00064 -0.92249 D37 -1.05711 0.00000 0.00000 -0.00065 -0.00065 -1.05776 D38 -3.13199 0.00001 0.00000 -0.00054 -0.00054 -3.13253 D39 1.05849 0.00001 0.00000 -0.00051 -0.00051 1.05798 D40 1.17234 0.00000 0.00000 -0.00032 -0.00032 1.17202 D41 -0.86643 0.00000 0.00000 -0.00039 -0.00039 -0.86682 D42 -2.91347 -0.00001 0.00000 -0.00047 -0.00047 -2.91394 D43 -1.91515 0.00000 0.00000 0.00004 0.00004 -1.91511 Item Value Threshold Converged? Maximum Force 0.000063 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.001695 0.001800 YES RMS Displacement 0.000410 0.001200 YES Predicted change in Energy=-3.837999D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0898 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0912 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0891 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5173 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0931 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5243 -DE/DX = 0.0 ! ! R7 R(5,16) 1.4288 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0924 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0898 -DE/DX = 0.0 ! ! R10 R(7,10) 1.5212 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0904 -DE/DX = 0.0 ! ! R12 R(10,12) 1.5115 -DE/DX = 0.0 ! ! R13 R(10,19) 1.4654 -DE/DX = -0.0001 ! ! R14 R(12,13) 1.0882 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0885 -DE/DX = 0.0 ! ! R16 R(12,15) 1.0887 -DE/DX = 0.0 ! ! R17 R(16,17) 1.4237 -DE/DX = 0.0 ! ! R18 R(17,18) 0.9621 -DE/DX = 0.0 ! ! R19 R(19,20) 1.2994 -DE/DX = -0.0001 ! ! A1 A(1,2,3) 108.5538 -DE/DX = 0.0 ! ! A2 A(1,2,4) 107.8281 -DE/DX = 0.0 ! ! A3 A(1,2,5) 110.0897 -DE/DX = 0.0 ! ! A4 A(3,2,4) 109.0356 -DE/DX = 0.0 ! ! A5 A(3,2,5) 110.5465 -DE/DX = 0.0 ! ! A6 A(4,2,5) 110.7147 -DE/DX = 0.0 ! ! A7 A(2,5,6) 109.86 -DE/DX = 0.0 ! ! A8 A(2,5,7) 112.3596 -DE/DX = 0.0 ! ! A9 A(2,5,16) 111.5314 -DE/DX = 0.0 ! ! A10 A(6,5,7) 110.2701 -DE/DX = 0.0 ! ! A11 A(6,5,16) 107.8874 -DE/DX = 0.0 ! ! A12 A(7,5,16) 104.7473 -DE/DX = 0.0 ! ! A13 A(5,7,8) 108.7154 -DE/DX = 0.0 ! ! A14 A(5,7,9) 108.9653 -DE/DX = 0.0 ! ! A15 A(5,7,10) 115.8592 -DE/DX = 0.0 ! ! A16 A(8,7,9) 106.7949 -DE/DX = 0.0 ! ! A17 A(8,7,10) 108.6039 -DE/DX = 0.0 ! ! A18 A(9,7,10) 107.5379 -DE/DX = 0.0 ! ! A19 A(7,10,11) 108.857 -DE/DX = 0.0 ! ! A20 A(7,10,12) 116.4914 -DE/DX = 0.0 ! ! A21 A(7,10,19) 109.3004 -DE/DX = 0.0 ! ! A22 A(11,10,12) 110.8722 -DE/DX = 0.0 ! ! A23 A(11,10,19) 105.3292 -DE/DX = 0.0 ! ! A24 A(12,10,19) 105.3647 -DE/DX = 0.0 ! ! A25 A(10,12,13) 111.3075 -DE/DX = 0.0 ! ! A26 A(10,12,14) 109.5089 -DE/DX = 0.0 ! ! A27 A(10,12,15) 110.2995 -DE/DX = 0.0 ! ! A28 A(13,12,14) 107.6262 -DE/DX = 0.0 ! ! A29 A(13,12,15) 109.0732 -DE/DX = 0.0 ! ! A30 A(14,12,15) 108.9576 -DE/DX = 0.0 ! ! A31 A(5,16,17) 108.3593 -DE/DX = 0.0 ! ! A32 A(16,17,18) 101.703 -DE/DX = 0.0 ! ! A33 A(10,19,20) 112.257 -DE/DX = -0.0001 ! ! D1 D(1,2,5,6) -57.7668 -DE/DX = 0.0 ! ! D2 D(1,2,5,7) 65.3864 -DE/DX = 0.0 ! ! D3 D(1,2,5,16) -177.343 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) -177.6948 -DE/DX = 0.0 ! ! D5 D(3,2,5,7) -54.5415 -DE/DX = 0.0 ! ! D6 D(3,2,5,16) 62.7291 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 61.3662 -DE/DX = 0.0 ! ! D8 D(4,2,5,7) -175.4805 -DE/DX = 0.0 ! ! D9 D(4,2,5,16) -58.2099 -DE/DX = 0.0 ! ! D10 D(2,5,7,8) 81.4288 -DE/DX = 0.0 ! ! D11 D(2,5,7,9) -34.612 -DE/DX = 0.0 ! ! D12 D(2,5,7,10) -155.9882 -DE/DX = 0.0 ! ! D13 D(6,5,7,8) -155.6483 -DE/DX = 0.0 ! ! D14 D(6,5,7,9) 88.3108 -DE/DX = 0.0 ! ! D15 D(6,5,7,10) -33.0653 -DE/DX = 0.0 ! ! D16 D(16,5,7,8) -39.8125 -DE/DX = 0.0 ! ! D17 D(16,5,7,9) -155.8534 -DE/DX = 0.0 ! ! D18 D(16,5,7,10) 82.7704 -DE/DX = 0.0 ! ! D19 D(2,5,16,17) 73.1244 -DE/DX = 0.0 ! ! D20 D(6,5,16,17) -47.6125 -DE/DX = 0.0 ! ! D21 D(7,5,16,17) -165.0901 -DE/DX = 0.0 ! ! D22 D(5,7,10,11) -179.2511 -DE/DX = 0.0 ! ! D23 D(5,7,10,12) -53.0316 -DE/DX = 0.0 ! ! D24 D(5,7,10,19) 66.1917 -DE/DX = 0.0 ! ! D25 D(8,7,10,11) -56.6093 -DE/DX = 0.0 ! ! D26 D(8,7,10,12) 69.6103 -DE/DX = 0.0 ! ! D27 D(8,7,10,19) -171.1664 -DE/DX = 0.0 ! ! D28 D(9,7,10,11) 58.6122 -DE/DX = 0.0 ! ! D29 D(9,7,10,12) -175.1683 -DE/DX = 0.0 ! ! D30 D(9,7,10,19) -55.945 -DE/DX = 0.0 ! ! D31 D(7,10,12,13) 60.76 -DE/DX = 0.0 ! ! D32 D(7,10,12,14) -58.122 -DE/DX = 0.0 ! ! D33 D(7,10,12,15) -178.0249 -DE/DX = 0.0 ! ! D34 D(11,10,12,13) -174.0333 -DE/DX = 0.0 ! ! D35 D(11,10,12,14) 67.0848 -DE/DX = 0.0 ! ! D36 D(11,10,12,15) -52.8182 -DE/DX = 0.0 ! ! D37 D(19,10,12,13) -60.5679 -DE/DX = 0.0 ! ! D38 D(19,10,12,14) -179.4499 -DE/DX = 0.0 ! ! D39 D(19,10,12,15) 60.6472 -DE/DX = 0.0 ! ! D40 D(7,10,19,20) 67.1702 -DE/DX = 0.0 ! ! D41 D(11,10,19,20) -49.6429 -DE/DX = 0.0 ! ! D42 D(12,10,19,20) -166.9297 -DE/DX = 0.0 ! ! 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Job cpu time: 3 days 3 hours 26 minutes 33.1 seconds. File lengths (MBytes): RWF= 1054 Int= 0 D2E= 0 Chk= 44 Scr= 1 Normal termination of Gaussian 09 at Fri Aug 11 23:39:10 2017.