Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/7224584/Gau-105280.inp" -scrdir="/scratch/7224584/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 105293. 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-r032.chk ------------------------------------------- # opt freq int=ultrafine wb97xd/aug-cc-pvtz ------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=1,74=-58,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=1,74=-58,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----- Titel ----- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 1 -0.93443 2.75842 0.07574 6 -1.42956 1.91827 0.57514 1 -0.90556 1.7189 1.51532 1 -2.45567 2.21381 0.81468 6 -1.4273 0.69604 -0.34393 1 -2.07851 0.88897 -1.20787 6 -0.04699 0.29309 -0.89109 1 0.28663 1.10911 -1.54598 1 -0.16716 -0.59228 -1.52482 6 1.04793 0.03373 0.14595 1 1.14617 0.86657 0.84846 6 0.96328 -1.29491 0.88185 1 0.92244 -2.12745 0.17073 1 0.05477 -1.32467 1.48989 1 1.83554 -1.42031 1.53066 8 -2.04408 -0.33601 0.44578 8 -2.26964 -1.48695 -0.42386 1 -3.23623 -1.57322 -0.33866 8 2.30393 0.06351 -0.64606 8 3.37077 0.21005 0.11969 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0956 estimate D2E/DX2 ! ! R2 R(2,3) 1.0947 estimate D2E/DX2 ! ! R3 R(2,4) 1.0944 estimate D2E/DX2 ! ! R4 R(2,5) 1.5292 estimate D2E/DX2 ! ! R5 R(5,6) 1.0989 estimate D2E/DX2 ! ! R6 R(5,7) 1.5385 estimate D2E/DX2 ! ! R7 R(5,16) 1.4385 estimate D2E/DX2 ! ! R8 R(7,8) 1.0982 estimate D2E/DX2 ! ! R9 R(7,9) 1.0954 estimate D2E/DX2 ! ! R10 R(7,10) 1.5302 estimate D2E/DX2 ! ! R11 R(10,11) 1.094 estimate D2E/DX2 ! ! R12 R(10,12) 1.5212 estimate D2E/DX2 ! ! R13 R(10,19) 1.4852 estimate D2E/DX2 ! ! R14 R(12,13) 1.0957 estimate D2E/DX2 ! ! R15 R(12,14) 1.0936 estimate D2E/DX2 ! ! R16 R(12,15) 1.0943 estimate D2E/DX2 ! ! R17 R(16,17) 1.4601 estimate D2E/DX2 ! ! R18 R(17,18) 0.9742 estimate D2E/DX2 ! ! R19 R(19,20) 1.3214 estimate D2E/DX2 ! ! A1 A(1,2,3) 108.3502 estimate D2E/DX2 ! ! A2 A(1,2,4) 108.4458 estimate D2E/DX2 ! ! A3 A(1,2,5) 109.7716 estimate D2E/DX2 ! ! A4 A(3,2,4) 108.0607 estimate D2E/DX2 ! ! A5 A(3,2,5) 111.7105 estimate D2E/DX2 ! ! A6 A(4,2,5) 110.4127 estimate D2E/DX2 ! ! A7 A(2,5,6) 109.3468 estimate D2E/DX2 ! ! A8 A(2,5,7) 115.1124 estimate D2E/DX2 ! ! A9 A(2,5,16) 104.0549 estimate D2E/DX2 ! ! A10 A(6,5,7) 107.3392 estimate D2E/DX2 ! ! A11 A(6,5,16) 107.6664 estimate D2E/DX2 ! ! A12 A(7,5,16) 113.0807 estimate D2E/DX2 ! ! A13 A(5,7,8) 106.859 estimate D2E/DX2 ! ! A14 A(5,7,9) 108.6033 estimate D2E/DX2 ! ! A15 A(5,7,10) 116.444 estimate D2E/DX2 ! ! A16 A(8,7,9) 106.7922 estimate D2E/DX2 ! ! A17 A(8,7,10) 108.2224 estimate D2E/DX2 ! ! A18 A(9,7,10) 109.4862 estimate D2E/DX2 ! ! A19 A(7,10,11) 111.7417 estimate D2E/DX2 ! ! A20 A(7,10,12) 115.8538 estimate D2E/DX2 ! ! A21 A(7,10,19) 103.9053 estimate D2E/DX2 ! ! A22 A(11,10,12) 111.0557 estimate D2E/DX2 ! ! A23 A(11,10,19) 104.5506 estimate D2E/DX2 ! ! A24 A(12,10,19) 108.8174 estimate D2E/DX2 ! ! A25 A(10,12,13) 110.5954 estimate D2E/DX2 ! ! A26 A(10,12,14) 109.8134 estimate D2E/DX2 ! ! A27 A(10,12,15) 110.0328 estimate D2E/DX2 ! ! A28 A(13,12,14) 108.0117 estimate D2E/DX2 ! ! A29 A(13,12,15) 109.1138 estimate D2E/DX2 ! ! A30 A(14,12,15) 109.2333 estimate D2E/DX2 ! ! A31 A(5,16,17) 107.7469 estimate D2E/DX2 ! ! A32 A(16,17,18) 99.8463 estimate D2E/DX2 ! ! A33 A(10,19,20) 112.0852 estimate D2E/DX2 ! ! D1 D(1,2,5,6) -67.6779 estimate D2E/DX2 ! ! D2 D(1,2,5,7) 53.213 estimate D2E/DX2 ! ! D3 D(1,2,5,16) 177.5215 estimate D2E/DX2 ! ! D4 D(3,2,5,6) 172.1093 estimate D2E/DX2 ! ! D5 D(3,2,5,7) -66.9999 estimate D2E/DX2 ! ! D6 D(3,2,5,16) 57.3087 estimate D2E/DX2 ! ! D7 D(4,2,5,6) 51.8292 estimate D2E/DX2 ! ! D8 D(4,2,5,7) 172.72 estimate D2E/DX2 ! ! D9 D(4,2,5,16) -62.9714 estimate D2E/DX2 ! ! D10 D(2,5,7,8) -65.5899 estimate D2E/DX2 ! ! D11 D(2,5,7,9) 179.5426 estimate D2E/DX2 ! ! D12 D(2,5,7,10) 55.4513 estimate D2E/DX2 ! ! D13 D(6,5,7,8) 56.39 estimate D2E/DX2 ! ! D14 D(6,5,7,9) -58.4776 estimate D2E/DX2 ! ! D15 D(6,5,7,10) 177.4311 estimate D2E/DX2 ! ! D16 D(16,5,7,8) 174.986 estimate D2E/DX2 ! ! D17 D(16,5,7,9) 60.1185 estimate D2E/DX2 ! ! D18 D(16,5,7,10) -63.9728 estimate D2E/DX2 ! ! D19 D(2,5,16,17) 171.4946 estimate D2E/DX2 ! ! D20 D(6,5,16,17) 55.5091 estimate D2E/DX2 ! ! D21 D(7,5,16,17) -62.897 estimate D2E/DX2 ! ! D22 D(5,7,10,11) -51.9893 estimate D2E/DX2 ! ! D23 D(5,7,10,12) 76.5504 estimate D2E/DX2 ! ! D24 D(5,7,10,19) -164.1603 estimate D2E/DX2 ! ! D25 D(8,7,10,11) 68.3254 estimate D2E/DX2 ! ! D26 D(8,7,10,12) -163.1349 estimate D2E/DX2 ! ! D27 D(8,7,10,19) -43.8456 estimate D2E/DX2 ! ! D28 D(9,7,10,11) -175.6265 estimate D2E/DX2 ! ! D29 D(9,7,10,12) -47.0867 estimate D2E/DX2 ! ! D30 D(9,7,10,19) 72.2026 estimate D2E/DX2 ! ! D31 D(7,10,12,13) 54.3365 estimate D2E/DX2 ! ! D32 D(7,10,12,14) -64.7742 estimate D2E/DX2 ! ! D33 D(7,10,12,15) 174.9569 estimate D2E/DX2 ! ! D34 D(11,10,12,13) -176.7883 estimate D2E/DX2 ! ! D35 D(11,10,12,14) 64.101 estimate D2E/DX2 ! ! D36 D(11,10,12,15) -56.168 estimate D2E/DX2 ! ! D37 D(19,10,12,13) -62.2312 estimate D2E/DX2 ! ! D38 D(19,10,12,14) 178.6581 estimate D2E/DX2 ! ! D39 D(19,10,12,15) 58.3891 estimate D2E/DX2 ! ! D40 D(7,10,19,20) 163.2475 estimate D2E/DX2 ! ! D41 D(11,10,19,20) 45.9564 estimate D2E/DX2 ! ! D42 D(12,10,19,20) -72.7676 estimate D2E/DX2 ! ! D43 D(5,16,17,18) -121.112 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 105 maximum allowed number of steps= 120. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.934434 2.758424 0.075738 2 6 0 -1.429560 1.918267 0.575138 3 1 0 -0.905558 1.718897 1.515321 4 1 0 -2.455673 2.213811 0.814681 5 6 0 -1.427302 0.696036 -0.343929 6 1 0 -2.078506 0.888972 -1.207870 7 6 0 -0.046993 0.293091 -0.891092 8 1 0 0.286627 1.109114 -1.545983 9 1 0 -0.167164 -0.592275 -1.524821 10 6 0 1.047926 0.033732 0.145950 11 1 0 1.146173 0.866569 0.848455 12 6 0 0.963283 -1.294910 0.881849 13 1 0 0.922439 -2.127455 0.170725 14 1 0 0.054766 -1.324665 1.489889 15 1 0 1.835542 -1.420310 1.530657 16 8 0 -2.044081 -0.336005 0.445776 17 8 0 -2.269638 -1.486947 -0.423859 18 1 0 -3.236225 -1.573223 -0.338662 19 8 0 2.303930 0.063511 -0.646058 20 8 0 3.370774 0.210046 0.119688 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.095634 0.000000 3 H 1.775908 1.094655 0.000000 4 H 1.776741 1.094365 1.771636 0.000000 5 C 2.161593 1.529228 2.185240 2.168770 0.000000 6 H 2.539961 2.158633 3.079018 2.447073 1.098947 7 C 2.792880 2.588922 2.925898 3.521444 1.538507 8 H 2.615567 2.845906 3.341365 3.783292 2.133804 9 H 3.791791 3.508033 3.889628 4.310993 2.154576 10 C 3.370256 3.142230 2.920797 4.180329 2.608713 11 H 2.916356 2.795563 2.319649 3.845711 2.841414 12 C 4.547600 4.017994 3.602345 4.899479 3.343844 13 H 5.227697 4.697160 4.465863 5.538313 3.709212 14 H 4.432827 3.681929 3.191573 4.390788 3.105261 15 H 5.220285 4.766551 4.167551 5.668684 4.317307 16 O 3.308132 2.340110 2.581237 2.609034 1.438457 17 O 4.478341 3.646808 3.987301 3.906943 2.341225 18 H 4.922716 4.036034 4.439292 4.034983 2.902028 19 O 4.274406 4.344006 4.208643 5.423225 3.796507 20 O 5.003097 5.115531 4.744622 6.200450 4.844859 6 7 8 9 10 6 H 0.000000 7 C 2.140670 0.000000 8 H 2.399299 1.098216 0.000000 9 H 2.438807 1.095412 1.760994 0.000000 10 C 3.512669 1.530219 2.144449 2.158658 0.000000 11 H 3.824595 2.185989 2.555578 3.079857 1.093976 12 C 4.288210 2.585677 3.483039 2.750212 1.521184 13 H 4.472698 2.815368 3.718430 2.533553 2.164969 14 H 4.090103 2.880375 3.897892 3.110325 2.153551 15 H 5.305854 3.513481 4.273504 3.745987 2.156847 16 O 2.058227 2.484218 3.389347 2.733449 3.128435 17 O 2.509222 2.885653 3.812242 2.536327 3.693694 18 H 2.856263 3.736242 4.589449 3.433419 4.601207 19 O 4.494748 2.374782 2.443903 2.703440 1.485163 20 O 5.649602 3.565067 3.618666 3.983106 2.329678 11 12 13 14 15 11 H 0.000000 12 C 2.169460 0.000000 13 H 3.077914 1.095672 0.000000 14 H 2.530635 1.093618 1.771305 0.000000 15 H 2.484038 1.094309 1.784160 1.783809 0.000000 16 O 3.433082 3.186518 3.476376 2.544166 4.171829 17 O 4.338846 3.491924 3.309552 3.015231 4.547205 18 H 5.154342 4.382120 4.226244 3.773063 5.407454 19 O 2.053989 2.444819 2.715876 3.398241 2.675668 20 O 2.431249 2.939693 3.385389 3.902396 2.646853 16 17 18 19 20 16 O 0.000000 17 O 1.460071 0.000000 18 H 1.888719 0.974162 0.000000 19 O 4.500768 4.834337 5.785042 0.000000 20 O 5.452078 5.915190 6.858759 1.321361 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.934434 2.758424 0.075738 2 6 0 -1.429560 1.918267 0.575138 3 1 0 -0.905558 1.718897 1.515321 4 1 0 -2.455673 2.213811 0.814681 5 6 0 -1.427302 0.696036 -0.343929 6 1 0 -2.078506 0.888972 -1.207870 7 6 0 -0.046993 0.293091 -0.891092 8 1 0 0.286627 1.109114 -1.545983 9 1 0 -0.167164 -0.592275 -1.524821 10 6 0 1.047926 0.033732 0.145950 11 1 0 1.146173 0.866569 0.848455 12 6 0 0.963283 -1.294910 0.881849 13 1 0 0.922439 -2.127455 0.170725 14 1 0 0.054766 -1.324665 1.489889 15 1 0 1.835542 -1.420310 1.530657 16 8 0 -2.044081 -0.336005 0.445776 17 8 0 -2.269638 -1.486947 -0.423859 18 1 0 -3.236225 -1.573223 -0.338662 19 8 0 2.303930 0.063511 -0.646058 20 8 0 3.370774 0.210046 0.119688 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6533862 0.8871124 0.7704048 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 493.0441849917 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 = 493.0318501262 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.12D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 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) = -497.862756769 A.U. after 20 cycles NFock= 20 Conv=0.19D-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 -- -19.36459 -19.32521 -19.32241 -19.31800 -10.36284 Alpha occ. eigenvalues -- -10.35756 -10.30154 -10.29752 -10.28099 -1.28497 Alpha occ. eigenvalues -- -1.23089 -1.03305 -0.98394 -0.88642 -0.84672 Alpha occ. eigenvalues -- -0.80426 -0.72260 -0.67853 -0.62612 -0.61846 Alpha occ. eigenvalues -- -0.60037 -0.58220 -0.56042 -0.55795 -0.52338 Alpha occ. eigenvalues -- -0.51839 -0.49800 -0.48915 -0.47800 -0.46754 Alpha occ. eigenvalues -- -0.45642 -0.44218 -0.42148 -0.41046 -0.36867 Alpha occ. eigenvalues -- -0.36182 -0.35907 Alpha virt. eigenvalues -- 0.02456 0.03301 0.03714 0.04356 0.05261 Alpha virt. eigenvalues -- 0.05633 0.05768 0.06056 0.06890 0.07647 Alpha virt. eigenvalues -- 0.08233 0.08377 0.09858 0.11043 0.11320 Alpha virt. eigenvalues -- 0.11443 0.11985 0.12413 0.12510 0.13053 Alpha virt. eigenvalues -- 0.13223 0.14123 0.14333 0.14524 0.15152 Alpha virt. eigenvalues -- 0.15642 0.15986 0.16341 0.16861 0.17208 Alpha virt. eigenvalues -- 0.17674 0.18523 0.19173 0.19683 0.20350 Alpha virt. eigenvalues -- 0.20600 0.21536 0.21940 0.22249 0.22818 Alpha virt. eigenvalues -- 0.23343 0.23900 0.24224 0.24754 0.25135 Alpha virt. eigenvalues -- 0.26263 0.26869 0.27061 0.27438 0.28117 Alpha virt. eigenvalues -- 0.28435 0.28717 0.29721 0.30210 0.30410 Alpha virt. eigenvalues -- 0.30893 0.31214 0.31697 0.32348 0.32990 Alpha virt. eigenvalues -- 0.33441 0.33745 0.34696 0.35011 0.35419 Alpha virt. eigenvalues -- 0.35601 0.36301 0.37016 0.37764 0.38096 Alpha virt. eigenvalues -- 0.38207 0.38898 0.39018 0.39584 0.39935 Alpha virt. eigenvalues -- 0.40241 0.40516 0.40819 0.41165 0.41898 Alpha virt. eigenvalues -- 0.42482 0.42963 0.43498 0.44158 0.44299 Alpha virt. eigenvalues -- 0.45533 0.46047 0.46392 0.46814 0.47633 Alpha virt. eigenvalues -- 0.48621 0.48709 0.49217 0.49569 0.49643 Alpha virt. eigenvalues -- 0.50335 0.51227 0.51925 0.52572 0.52929 Alpha virt. eigenvalues -- 0.53837 0.54416 0.54568 0.55068 0.55682 Alpha virt. eigenvalues -- 0.56072 0.57057 0.57500 0.58112 0.58783 Alpha virt. eigenvalues -- 0.59287 0.59644 0.60147 0.60875 0.61708 Alpha virt. eigenvalues -- 0.62486 0.62719 0.63449 0.64515 0.64782 Alpha virt. eigenvalues -- 0.66083 0.66767 0.67251 0.67779 0.68703 Alpha virt. eigenvalues -- 0.70334 0.70540 0.72084 0.72303 0.72900 Alpha virt. eigenvalues -- 0.73735 0.75119 0.75421 0.75886 0.76167 Alpha virt. eigenvalues -- 0.76896 0.78082 0.78563 0.79306 0.79814 Alpha virt. eigenvalues -- 0.80788 0.80858 0.81475 0.82401 0.82639 Alpha virt. eigenvalues -- 0.83013 0.83129 0.83981 0.84976 0.86273 Alpha virt. eigenvalues -- 0.86470 0.86815 0.87024 0.87373 0.88788 Alpha virt. eigenvalues -- 0.88797 0.89933 0.90292 0.91235 0.91870 Alpha virt. eigenvalues -- 0.92331 0.92550 0.93104 0.94960 0.95621 Alpha virt. eigenvalues -- 0.95852 0.95973 0.96555 0.96934 0.97714 Alpha virt. eigenvalues -- 0.98460 0.99066 1.00009 1.00512 1.01203 Alpha virt. eigenvalues -- 1.02309 1.02497 1.03115 1.03743 1.04176 Alpha virt. eigenvalues -- 1.05455 1.05838 1.05952 1.06764 1.07185 Alpha virt. eigenvalues -- 1.08231 1.08959 1.09872 1.10256 1.11275 Alpha virt. eigenvalues -- 1.11528 1.12509 1.13072 1.13910 1.14340 Alpha virt. eigenvalues -- 1.14462 1.15858 1.16362 1.16560 1.17790 Alpha virt. eigenvalues -- 1.18595 1.19227 1.19794 1.20592 1.21260 Alpha virt. eigenvalues -- 1.22276 1.22579 1.23917 1.24857 1.25608 Alpha virt. eigenvalues -- 1.26659 1.27353 1.28161 1.29507 1.30252 Alpha virt. eigenvalues -- 1.31570 1.31851 1.32211 1.33087 1.34490 Alpha virt. eigenvalues -- 1.35329 1.36594 1.37730 1.38730 1.39052 Alpha virt. eigenvalues -- 1.39404 1.40039 1.40638 1.40740 1.42119 Alpha virt. eigenvalues -- 1.42825 1.43513 1.45269 1.46079 1.46838 Alpha virt. eigenvalues -- 1.47117 1.47725 1.48775 1.50167 1.50522 Alpha virt. eigenvalues -- 1.50803 1.51459 1.52183 1.53342 1.53676 Alpha virt. eigenvalues -- 1.55558 1.55923 1.56706 1.57256 1.57561 Alpha virt. eigenvalues -- 1.58098 1.59648 1.59904 1.61008 1.61932 Alpha virt. eigenvalues -- 1.62344 1.63092 1.63685 1.64618 1.65014 Alpha virt. eigenvalues -- 1.65367 1.66519 1.67249 1.68256 1.68608 Alpha virt. eigenvalues -- 1.69722 1.70082 1.71050 1.71992 1.73090 Alpha virt. eigenvalues -- 1.73733 1.75103 1.75923 1.76445 1.76677 Alpha virt. eigenvalues -- 1.77177 1.78124 1.79211 1.79822 1.80028 Alpha virt. eigenvalues -- 1.82443 1.83003 1.83554 1.84712 1.85531 Alpha virt. eigenvalues -- 1.85597 1.86088 1.87192 1.88193 1.89512 Alpha virt. eigenvalues -- 1.89765 1.91375 1.92801 1.93175 1.93773 Alpha virt. eigenvalues -- 1.94829 1.95485 1.96805 1.97633 1.99184 Alpha virt. eigenvalues -- 2.00838 2.01710 2.03199 2.04726 2.05076 Alpha virt. eigenvalues -- 2.06702 2.07145 2.08303 2.09120 2.09380 Alpha virt. eigenvalues -- 2.10423 2.11285 2.12100 2.13254 2.13713 Alpha virt. eigenvalues -- 2.14180 2.15005 2.15795 2.17584 2.18645 Alpha virt. eigenvalues -- 2.20259 2.21699 2.22544 2.23008 2.23965 Alpha virt. eigenvalues -- 2.25301 2.26365 2.27674 2.28295 2.28452 Alpha virt. eigenvalues -- 2.30719 2.31375 2.32960 2.33835 2.33957 Alpha virt. eigenvalues -- 2.35860 2.36630 2.37958 2.39009 2.39760 Alpha virt. eigenvalues -- 2.41818 2.42552 2.44749 2.45047 2.45838 Alpha virt. eigenvalues -- 2.47728 2.50088 2.51604 2.53228 2.54450 Alpha virt. eigenvalues -- 2.55436 2.56862 2.58519 2.61242 2.62956 Alpha virt. eigenvalues -- 2.64744 2.67554 2.68706 2.69964 2.71481 Alpha virt. eigenvalues -- 2.71548 2.73212 2.74636 2.77015 2.78680 Alpha virt. eigenvalues -- 2.79842 2.80885 2.84144 2.86621 2.89319 Alpha virt. eigenvalues -- 2.90506 2.91715 2.94771 2.95632 2.96913 Alpha virt. eigenvalues -- 3.00253 3.00700 3.03531 3.05111 3.10051 Alpha virt. eigenvalues -- 3.10618 3.12278 3.15841 3.16381 3.17418 Alpha virt. eigenvalues -- 3.19525 3.21091 3.23263 3.24404 3.27887 Alpha virt. eigenvalues -- 3.29628 3.30325 3.31213 3.33624 3.33900 Alpha virt. eigenvalues -- 3.36267 3.38367 3.39711 3.41403 3.43079 Alpha virt. eigenvalues -- 3.45144 3.45809 3.46937 3.47728 3.49341 Alpha virt. eigenvalues -- 3.50637 3.52104 3.52754 3.53375 3.54569 Alpha virt. eigenvalues -- 3.55563 3.56766 3.58682 3.59149 3.61966 Alpha virt. eigenvalues -- 3.63653 3.64411 3.66128 3.66723 3.67955 Alpha virt. eigenvalues -- 3.68866 3.71029 3.71527 3.72344 3.73872 Alpha virt. eigenvalues -- 3.75947 3.76099 3.77415 3.78225 3.78776 Alpha virt. eigenvalues -- 3.80687 3.81021 3.82269 3.84461 3.85799 Alpha virt. eigenvalues -- 3.86782 3.88126 3.89842 3.92230 3.92402 Alpha virt. eigenvalues -- 3.93957 3.95077 3.96834 3.98220 3.99632 Alpha virt. eigenvalues -- 4.00866 4.02178 4.02987 4.04518 4.06153 Alpha virt. eigenvalues -- 4.07408 4.08051 4.08816 4.10888 4.11420 Alpha virt. eigenvalues -- 4.12747 4.13921 4.15635 4.16893 4.17771 Alpha virt. eigenvalues -- 4.18760 4.20156 4.22057 4.22783 4.23985 Alpha virt. eigenvalues -- 4.24480 4.28306 4.30973 4.31965 4.32985 Alpha virt. eigenvalues -- 4.33830 4.36406 4.37838 4.38482 4.41701 Alpha virt. eigenvalues -- 4.42364 4.44836 4.45375 4.47149 4.48112 Alpha virt. eigenvalues -- 4.50021 4.50956 4.53305 4.54339 4.54829 Alpha virt. eigenvalues -- 4.57605 4.58491 4.60654 4.62182 4.63738 Alpha virt. eigenvalues -- 4.64056 4.66289 4.67272 4.68516 4.69195 Alpha virt. eigenvalues -- 4.70838 4.72766 4.74527 4.74918 4.77031 Alpha virt. eigenvalues -- 4.79433 4.81242 4.83248 4.84377 4.85220 Alpha virt. eigenvalues -- 4.87504 4.91716 4.93757 4.94826 4.96678 Alpha virt. eigenvalues -- 4.97289 4.98762 4.99711 5.02821 5.04349 Alpha virt. eigenvalues -- 5.05126 5.06296 5.06598 5.08642 5.11986 Alpha virt. eigenvalues -- 5.13999 5.14435 5.15885 5.16989 5.18627 Alpha virt. eigenvalues -- 5.20059 5.22010 5.22905 5.23801 5.24983 Alpha virt. eigenvalues -- 5.25962 5.27223 5.30808 5.31211 5.33142 Alpha virt. eigenvalues -- 5.34000 5.35812 5.39435 5.40489 5.46117 Alpha virt. eigenvalues -- 5.47706 5.49586 5.51055 5.55377 5.56422 Alpha virt. eigenvalues -- 5.59510 5.61102 5.61453 5.64476 5.67574 Alpha virt. eigenvalues -- 5.71794 5.77797 5.81225 5.83472 5.86725 Alpha virt. eigenvalues -- 5.87312 5.90695 5.92962 5.94517 5.94982 Alpha virt. eigenvalues -- 5.98395 5.99941 6.01978 6.05086 6.10440 Alpha virt. eigenvalues -- 6.14584 6.20518 6.21254 6.24508 6.29260 Alpha virt. eigenvalues -- 6.29397 6.31736 6.33479 6.40104 6.41801 Alpha virt. eigenvalues -- 6.43743 6.44712 6.49976 6.51159 6.55650 Alpha virt. eigenvalues -- 6.57210 6.58182 6.58985 6.62158 6.63352 Alpha virt. eigenvalues -- 6.66137 6.68802 6.70965 6.73012 6.76630 Alpha virt. eigenvalues -- 6.78066 6.79351 6.80493 6.85032 6.89076 Alpha virt. eigenvalues -- 6.89309 6.93884 6.95151 6.95642 6.99979 Alpha virt. eigenvalues -- 7.00672 7.07487 7.08491 7.12365 7.15325 Alpha virt. eigenvalues -- 7.19075 7.21032 7.22855 7.26879 7.30533 Alpha virt. eigenvalues -- 7.37002 7.46479 7.46995 7.53664 7.67534 Alpha virt. eigenvalues -- 7.80722 7.81019 7.92007 8.12008 8.28756 Alpha virt. eigenvalues -- 8.31452 13.24592 14.61716 14.86110 15.28515 Alpha virt. eigenvalues -- 17.21218 17.29074 17.43011 18.16494 18.90286 Beta occ. eigenvalues -- -19.35571 -19.32520 -19.32241 -19.30108 -10.36285 Beta occ. eigenvalues -- -10.35789 -10.30151 -10.29752 -10.28077 -1.25615 Beta occ. eigenvalues -- -1.23089 -1.03293 -0.95826 -0.87780 -0.83758 Beta occ. eigenvalues -- -0.80376 -0.71797 -0.67651 -0.62554 -0.60793 Beta occ. eigenvalues -- -0.59576 -0.55766 -0.55196 -0.54464 -0.51919 Beta occ. eigenvalues -- -0.50147 -0.49331 -0.48908 -0.46735 -0.46216 Beta occ. eigenvalues -- -0.45295 -0.42838 -0.41891 -0.40992 -0.36461 Beta occ. eigenvalues -- -0.34364 Beta virt. eigenvalues -- -0.02823 0.02457 0.03315 0.03730 0.04379 Beta virt. eigenvalues -- 0.05323 0.05655 0.05786 0.06070 0.06910 Beta virt. eigenvalues -- 0.07678 0.08248 0.08513 0.09883 0.11068 Beta virt. eigenvalues -- 0.11335 0.11468 0.12034 0.12415 0.12677 Beta virt. eigenvalues -- 0.13084 0.13253 0.14182 0.14370 0.14573 Beta virt. eigenvalues -- 0.15220 0.15739 0.16158 0.16450 0.16959 Beta virt. eigenvalues -- 0.17216 0.17695 0.18552 0.19280 0.19761 Beta virt. eigenvalues -- 0.20402 0.20651 0.21669 0.22306 0.22457 Beta virt. eigenvalues -- 0.22980 0.23380 0.24133 0.24419 0.24766 Beta virt. eigenvalues -- 0.25143 0.26528 0.26973 0.27255 0.27510 Beta virt. eigenvalues -- 0.28135 0.28506 0.28768 0.29731 0.30335 Beta virt. eigenvalues -- 0.30461 0.30915 0.31224 0.31819 0.32467 Beta virt. eigenvalues -- 0.33061 0.33463 0.33890 0.34707 0.35040 Beta virt. eigenvalues -- 0.35430 0.35639 0.36333 0.37068 0.37828 Beta virt. eigenvalues -- 0.38142 0.38263 0.38922 0.39035 0.39609 Beta virt. eigenvalues -- 0.39987 0.40261 0.40543 0.40834 0.41180 Beta virt. eigenvalues -- 0.41930 0.42494 0.42976 0.43497 0.44178 Beta virt. eigenvalues -- 0.44342 0.45534 0.46054 0.46460 0.46819 Beta virt. eigenvalues -- 0.47653 0.48645 0.48719 0.49273 0.49565 Beta virt. eigenvalues -- 0.49686 0.50386 0.51256 0.51920 0.52607 Beta virt. eigenvalues -- 0.52964 0.53880 0.54433 0.54614 0.55067 Beta virt. eigenvalues -- 0.55713 0.56092 0.57082 0.57536 0.58124 Beta virt. eigenvalues -- 0.58808 0.59302 0.59676 0.60165 0.60898 Beta virt. eigenvalues -- 0.61798 0.62536 0.62768 0.63487 0.64583 Beta virt. eigenvalues -- 0.64840 0.66145 0.66890 0.67369 0.67812 Beta virt. eigenvalues -- 0.68760 0.70374 0.70613 0.72142 0.72397 Beta virt. eigenvalues -- 0.72939 0.73781 0.75166 0.75493 0.75910 Beta virt. eigenvalues -- 0.76553 0.76984 0.78310 0.78703 0.79351 Beta virt. eigenvalues -- 0.79855 0.80840 0.80952 0.81918 0.82469 Beta virt. eigenvalues -- 0.82758 0.83036 0.83211 0.84123 0.85055 Beta virt. eigenvalues -- 0.86340 0.86499 0.86872 0.87057 0.87396 Beta virt. eigenvalues -- 0.88826 0.88969 0.90006 0.90358 0.91322 Beta virt. eigenvalues -- 0.91909 0.92402 0.92652 0.93152 0.95013 Beta virt. eigenvalues -- 0.95671 0.95935 0.96090 0.96653 0.96958 Beta virt. eigenvalues -- 0.97755 0.98490 0.99087 1.00093 1.00632 Beta virt. eigenvalues -- 1.01258 1.02378 1.02532 1.03159 1.03809 Beta virt. eigenvalues -- 1.04305 1.05524 1.05898 1.06125 1.06820 Beta virt. eigenvalues -- 1.07248 1.08325 1.09080 1.09908 1.10338 Beta virt. eigenvalues -- 1.11369 1.11554 1.12515 1.13104 1.14046 Beta virt. eigenvalues -- 1.14379 1.14486 1.15892 1.16478 1.16666 Beta virt. eigenvalues -- 1.17834 1.18618 1.19283 1.19821 1.20630 Beta virt. eigenvalues -- 1.21278 1.22318 1.22608 1.23929 1.24896 Beta virt. eigenvalues -- 1.25633 1.26702 1.27495 1.28199 1.29538 Beta virt. eigenvalues -- 1.30298 1.31596 1.32025 1.32276 1.33186 Beta virt. eigenvalues -- 1.34531 1.35360 1.36723 1.37909 1.38859 Beta virt. eigenvalues -- 1.39105 1.39463 1.40129 1.40703 1.40862 Beta virt. eigenvalues -- 1.42186 1.42942 1.43608 1.45369 1.46253 Beta virt. eigenvalues -- 1.46863 1.47136 1.47740 1.49006 1.50211 Beta virt. eigenvalues -- 1.50672 1.50877 1.51525 1.52219 1.53457 Beta virt. eigenvalues -- 1.53732 1.55639 1.56020 1.56948 1.57304 Beta virt. eigenvalues -- 1.57648 1.58175 1.59694 1.59932 1.61113 Beta virt. eigenvalues -- 1.62058 1.62420 1.63112 1.63723 1.64634 Beta virt. eigenvalues -- 1.65055 1.65455 1.66554 1.67313 1.68339 Beta virt. eigenvalues -- 1.68677 1.69777 1.70106 1.71081 1.72047 Beta virt. eigenvalues -- 1.73159 1.73789 1.75156 1.76002 1.76477 Beta virt. eigenvalues -- 1.76769 1.77227 1.78254 1.79280 1.79897 Beta virt. eigenvalues -- 1.80110 1.82509 1.83036 1.83644 1.84805 Beta virt. eigenvalues -- 1.85573 1.85674 1.86196 1.87281 1.88302 Beta virt. eigenvalues -- 1.89600 1.89803 1.91421 1.92884 1.93372 Beta virt. eigenvalues -- 1.93858 1.94992 1.95708 1.96948 1.97780 Beta virt. eigenvalues -- 1.99263 2.00956 2.01787 2.03313 2.04983 Beta virt. eigenvalues -- 2.05344 2.06839 2.07605 2.08377 2.09485 Beta virt. eigenvalues -- 2.09667 2.10915 2.11585 2.12665 2.13712 Beta virt. eigenvalues -- 2.14326 2.14921 2.15337 2.16016 2.17983 Beta virt. eigenvalues -- 2.18849 2.20705 2.22087 2.22696 2.23355 Beta virt. eigenvalues -- 2.24178 2.25688 2.26743 2.27889 2.28569 Beta virt. eigenvalues -- 2.29268 2.30853 2.31537 2.33229 2.34070 Beta virt. eigenvalues -- 2.34139 2.35935 2.36865 2.38029 2.39186 Beta virt. eigenvalues -- 2.39957 2.42090 2.42657 2.45157 2.45319 Beta virt. eigenvalues -- 2.45991 2.48032 2.50471 2.51985 2.53297 Beta virt. eigenvalues -- 2.54670 2.55541 2.56989 2.58762 2.61394 Beta virt. eigenvalues -- 2.63119 2.64869 2.67742 2.68943 2.70268 Beta virt. eigenvalues -- 2.71625 2.71906 2.73434 2.74858 2.77111 Beta virt. eigenvalues -- 2.79018 2.80023 2.80970 2.84505 2.86670 Beta virt. eigenvalues -- 2.89710 2.90842 2.91833 2.94949 2.95857 Beta virt. eigenvalues -- 2.97130 3.00349 3.01052 3.03728 3.05540 Beta virt. eigenvalues -- 3.10364 3.10822 3.12447 3.15952 3.16842 Beta virt. eigenvalues -- 3.17486 3.19868 3.21129 3.23319 3.24609 Beta virt. eigenvalues -- 3.28297 3.29910 3.30675 3.31401 3.33897 Beta virt. eigenvalues -- 3.34397 3.36344 3.38537 3.39953 3.41539 Beta virt. eigenvalues -- 3.43296 3.45179 3.45898 3.47024 3.47809 Beta virt. eigenvalues -- 3.49374 3.50737 3.52205 3.52790 3.53432 Beta virt. eigenvalues -- 3.54634 3.55603 3.56815 3.58709 3.59205 Beta virt. eigenvalues -- 3.62022 3.63675 3.64461 3.66152 3.66768 Beta virt. eigenvalues -- 3.67982 3.68945 3.71093 3.71595 3.72400 Beta virt. eigenvalues -- 3.73924 3.75977 3.76157 3.77458 3.78262 Beta virt. eigenvalues -- 3.78820 3.80718 3.81057 3.82314 3.84487 Beta virt. eigenvalues -- 3.85853 3.86902 3.88175 3.89870 3.92329 Beta virt. eigenvalues -- 3.92429 3.94179 3.95114 3.96902 3.98256 Beta virt. eigenvalues -- 3.99671 4.00918 4.02254 4.03039 4.04750 Beta virt. eigenvalues -- 4.06223 4.07497 4.08212 4.08890 4.10934 Beta virt. eigenvalues -- 4.11480 4.12812 4.13944 4.15722 4.16994 Beta virt. eigenvalues -- 4.17892 4.18817 4.20199 4.22154 4.22920 Beta virt. eigenvalues -- 4.24164 4.24552 4.28480 4.31745 4.32252 Beta virt. eigenvalues -- 4.33071 4.34016 4.36467 4.38135 4.39277 Beta virt. eigenvalues -- 4.42216 4.43170 4.45117 4.45419 4.47229 Beta virt. eigenvalues -- 4.48597 4.50142 4.51359 4.53633 4.54465 Beta virt. eigenvalues -- 4.55013 4.57664 4.58649 4.60899 4.62601 Beta virt. eigenvalues -- 4.63968 4.64599 4.66339 4.67413 4.68601 Beta virt. eigenvalues -- 4.69317 4.71195 4.72905 4.74592 4.75515 Beta virt. eigenvalues -- 4.77206 4.79764 4.81360 4.83270 4.84804 Beta virt. eigenvalues -- 4.85757 4.87573 4.91772 4.93928 4.94871 Beta virt. eigenvalues -- 4.96761 4.97403 4.98835 4.99756 5.02861 Beta virt. eigenvalues -- 5.04367 5.05176 5.06376 5.06656 5.08704 Beta virt. eigenvalues -- 5.12024 5.14030 5.14456 5.16042 5.17045 Beta virt. eigenvalues -- 5.18673 5.20158 5.22071 5.22971 5.23844 Beta virt. eigenvalues -- 5.25021 5.25990 5.27279 5.30850 5.31238 Beta virt. eigenvalues -- 5.33189 5.34056 5.35830 5.39446 5.40523 Beta virt. eigenvalues -- 5.46163 5.47723 5.49644 5.51083 5.55432 Beta virt. eigenvalues -- 5.56458 5.59657 5.61264 5.61563 5.64554 Beta virt. eigenvalues -- 5.67641 5.72555 5.77899 5.81397 5.83534 Beta virt. eigenvalues -- 5.86947 5.87528 5.91329 5.93062 5.94780 Beta virt. eigenvalues -- 5.95910 5.98719 6.00395 6.02635 6.05611 Beta virt. eigenvalues -- 6.11216 6.14609 6.22401 6.24494 6.27624 Beta virt. eigenvalues -- 6.30117 6.30949 6.32266 6.33840 6.40271 Beta virt. eigenvalues -- 6.42073 6.44893 6.46206 6.51004 6.52174 Beta virt. eigenvalues -- 6.55916 6.57824 6.58802 6.60414 6.62971 Beta virt. eigenvalues -- 6.64971 6.66381 6.69631 6.71838 6.73542 Beta virt. eigenvalues -- 6.79164 6.79787 6.82124 6.84046 6.85140 Beta virt. eigenvalues -- 6.89185 6.90503 6.95137 6.95944 6.98693 Beta virt. eigenvalues -- 7.00683 7.02445 7.07599 7.08555 7.15169 Beta virt. eigenvalues -- 7.17498 7.19383 7.21733 7.23543 7.29569 Beta virt. eigenvalues -- 7.30696 7.38594 7.46811 7.49740 7.53686 Beta virt. eigenvalues -- 7.67540 7.80993 7.81785 7.93223 8.12017 Beta virt. eigenvalues -- 8.29663 8.31540 13.27531 14.62796 14.86438 Beta virt. eigenvalues -- 15.28539 17.21232 17.29072 17.43014 18.16501 Beta virt. eigenvalues -- 18.90288 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.341144 0.358720 0.011915 -0.015589 0.002851 0.013708 2 C 0.358720 6.072332 0.323902 0.481161 -0.115534 -0.154580 3 H 0.011915 0.323902 0.434237 -0.049341 -0.000013 0.005358 4 H -0.015589 0.481161 -0.049341 0.476413 -0.062250 -0.063116 5 C 0.002851 -0.115534 -0.000013 -0.062250 5.608174 0.382411 6 H 0.013708 -0.154580 0.005358 -0.063116 0.382411 0.741598 7 C 0.000367 0.019371 -0.036736 0.004636 -0.005386 -0.087510 8 H -0.001598 0.049401 0.008466 0.003142 -0.044601 -0.059516 9 H 0.000531 -0.002334 -0.003048 0.003335 -0.146433 -0.042890 10 C 0.001209 -0.069129 -0.009550 0.007180 -0.005530 -0.000835 11 H -0.007098 0.015261 -0.022499 0.009184 -0.003633 -0.010981 12 C 0.002540 0.007817 0.006501 -0.001868 0.008167 0.008456 13 H 0.000179 -0.000732 0.000158 -0.000333 0.010975 0.000893 14 H -0.000075 0.001526 0.002303 -0.000213 -0.013302 0.000983 15 H 0.000306 0.000637 0.001025 -0.000149 -0.000180 0.000118 16 O -0.007419 0.073098 0.015479 0.025734 -0.044351 -0.187459 17 O 0.000978 0.005612 -0.001115 -0.000740 -0.067969 0.021161 18 H 0.000337 -0.006220 -0.001034 -0.000762 -0.005846 0.015215 19 O -0.002684 0.004931 -0.000015 0.000473 0.007233 0.000874 20 O -0.000514 0.001263 0.001890 0.000202 -0.002822 0.000122 7 8 9 10 11 12 1 H 0.000367 -0.001598 0.000531 0.001209 -0.007098 0.002540 2 C 0.019371 0.049401 -0.002334 -0.069129 0.015261 0.007817 3 H -0.036736 0.008466 -0.003048 -0.009550 -0.022499 0.006501 4 H 0.004636 0.003142 0.003335 0.007180 0.009184 -0.001868 5 C -0.005386 -0.044601 -0.146433 -0.005530 -0.003633 0.008167 6 H -0.087510 -0.059516 -0.042890 -0.000835 -0.010981 0.008456 7 C 5.713321 0.332520 0.432981 0.030400 -0.062310 0.025608 8 H 0.332520 0.745880 -0.140775 -0.137303 -0.040436 0.016314 9 H 0.432981 -0.140775 0.765876 -0.024116 0.050372 -0.067830 10 C 0.030400 -0.137303 -0.024116 5.931440 0.284563 -0.180192 11 H -0.062310 -0.040436 0.050372 0.284563 0.744118 -0.175392 12 C 0.025608 0.016314 -0.067830 -0.180192 -0.175392 6.073829 13 H -0.006612 0.003479 -0.025206 -0.052961 -0.019582 0.415346 14 H -0.000990 -0.000237 0.006295 0.065714 0.025992 0.292167 15 H -0.002943 0.004265 -0.011091 -0.097953 -0.068902 0.518042 16 O 0.028965 -0.009000 0.041861 -0.017775 0.010804 -0.020077 17 O -0.039053 0.028668 -0.077569 0.029369 -0.003103 0.002390 18 H 0.018982 -0.002821 0.007068 -0.005489 -0.000179 0.001621 19 O -0.018213 0.011818 -0.005832 -0.155145 -0.025350 0.086618 20 O -0.038061 -0.003668 0.000366 -0.132942 0.094606 0.019069 13 14 15 16 17 18 1 H 0.000179 -0.000075 0.000306 -0.007419 0.000978 0.000337 2 C -0.000732 0.001526 0.000637 0.073098 0.005612 -0.006220 3 H 0.000158 0.002303 0.001025 0.015479 -0.001115 -0.001034 4 H -0.000333 -0.000213 -0.000149 0.025734 -0.000740 -0.000762 5 C 0.010975 -0.013302 -0.000180 -0.044351 -0.067969 -0.005846 6 H 0.000893 0.000983 0.000118 -0.187459 0.021161 0.015215 7 C -0.006612 -0.000990 -0.002943 0.028965 -0.039053 0.018982 8 H 0.003479 -0.000237 0.004265 -0.009000 0.028668 -0.002821 9 H -0.025206 0.006295 -0.011091 0.041861 -0.077569 0.007068 10 C -0.052961 0.065714 -0.097953 -0.017775 0.029369 -0.005489 11 H -0.019582 0.025992 -0.068902 0.010804 -0.003103 -0.000179 12 C 0.415346 0.292167 0.518042 -0.020077 0.002390 0.001621 13 H 0.386549 -0.005710 0.005212 0.000759 0.000545 0.000068 14 H -0.005710 0.359051 -0.049868 0.016518 -0.002624 -0.001108 15 H 0.005212 -0.049868 0.476726 -0.008496 0.006427 -0.000208 16 O 0.000759 0.016518 -0.008496 8.736553 -0.155521 0.014072 17 O 0.000545 -0.002624 0.006427 -0.155521 8.416265 0.130049 18 H 0.000068 -0.001108 -0.000208 0.014072 0.130049 0.680898 19 O 0.022316 -0.011465 0.030843 -0.001586 -0.000381 0.000005 20 O 0.004589 0.003188 -0.015879 0.001118 -0.000482 0.000016 19 20 1 H -0.002684 -0.000514 2 C 0.004931 0.001263 3 H -0.000015 0.001890 4 H 0.000473 0.000202 5 C 0.007233 -0.002822 6 H 0.000874 0.000122 7 C -0.018213 -0.038061 8 H 0.011818 -0.003668 9 H -0.005832 0.000366 10 C -0.155145 -0.132942 11 H -0.025350 0.094606 12 C 0.086618 0.019069 13 H 0.022316 0.004589 14 H -0.011465 0.003188 15 H 0.030843 -0.015879 16 O -0.001586 0.001118 17 O -0.000381 -0.000482 18 H 0.000005 0.000016 19 O 8.553446 -0.231471 20 O -0.231471 8.678454 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.000913 0.002452 0.000854 -0.002233 -0.001063 0.000884 2 C 0.002452 0.003322 0.002596 -0.006781 -0.001247 0.003000 3 H 0.000854 0.002596 0.000937 -0.001711 -0.001886 0.000413 4 H -0.002233 -0.006781 -0.001711 0.007417 0.000946 -0.002347 5 C -0.001063 -0.001247 -0.001886 0.000946 -0.000766 -0.003106 6 H 0.000884 0.003000 0.000413 -0.002347 -0.003106 0.007202 7 C -0.000644 0.001965 0.000176 0.002408 -0.003106 -0.000841 8 H 0.000817 0.001080 -0.000140 -0.000616 0.003706 0.001890 9 H -0.000111 -0.002377 0.000707 -0.000041 0.007616 -0.001715 10 C -0.001093 0.000041 -0.000086 0.001202 -0.004573 -0.001368 11 H -0.000501 -0.004297 -0.000279 -0.000542 0.006478 0.000449 12 C -0.000660 0.001171 -0.001370 0.001269 -0.006559 -0.002376 13 H -0.000049 0.000239 -0.000064 0.000121 -0.001574 -0.000406 14 H 0.000097 -0.000451 0.000252 -0.000228 0.001439 0.000365 15 H -0.000070 0.000620 -0.000086 0.000213 -0.001277 -0.000246 16 O -0.000353 -0.001372 -0.000154 0.001603 0.001698 -0.002752 17 O -0.000014 0.000203 -0.000135 0.000012 -0.000624 0.000214 18 H 0.000007 0.000042 0.000003 -0.000031 -0.000056 0.000091 19 O 0.000469 0.000420 -0.000048 -0.000288 0.003781 0.000460 20 O -0.000072 -0.000422 0.000277 -0.000006 -0.000915 -0.000038 7 8 9 10 11 12 1 H -0.000644 0.000817 -0.000111 -0.001093 -0.000501 -0.000660 2 C 0.001965 0.001080 -0.002377 0.000041 -0.004297 0.001171 3 H 0.000176 -0.000140 0.000707 -0.000086 -0.000279 -0.001370 4 H 0.002408 -0.000616 -0.000041 0.001202 -0.000542 0.001269 5 C -0.003106 0.003706 0.007616 -0.004573 0.006478 -0.006559 6 H -0.000841 0.001890 -0.001715 -0.001368 0.000449 -0.002376 7 C 0.029569 -0.002208 0.000777 -0.019651 -0.010228 -0.003404 8 H -0.002208 0.004335 -0.005558 -0.002542 0.001082 -0.000842 9 H 0.000777 -0.005558 -0.001930 -0.007264 -0.004148 0.009843 10 C -0.019651 -0.002542 -0.007264 -0.013119 -0.003523 0.028223 11 H -0.010228 0.001082 -0.004148 -0.003523 0.009140 0.012757 12 C -0.003404 -0.000842 0.009843 0.028223 0.012757 -0.010360 13 H 0.000769 -0.000125 0.001987 0.001574 0.002025 -0.004501 14 H 0.000901 0.000055 -0.001228 -0.006944 -0.004323 0.008584 15 H -0.002026 -0.000247 0.001421 0.013982 0.006167 -0.011457 16 O -0.000126 -0.000996 0.000769 -0.003367 -0.000724 0.003056 17 O -0.000070 0.000121 0.000242 0.000926 0.000290 -0.000722 18 H -0.000006 0.000004 0.000012 0.000050 0.000011 -0.000069 19 O 0.022956 -0.001547 0.001942 -0.009356 -0.011156 -0.016786 20 O -0.008479 0.000745 -0.000055 0.010764 0.003899 0.001928 13 14 15 16 17 18 1 H -0.000049 0.000097 -0.000070 -0.000353 -0.000014 0.000007 2 C 0.000239 -0.000451 0.000620 -0.001372 0.000203 0.000042 3 H -0.000064 0.000252 -0.000086 -0.000154 -0.000135 0.000003 4 H 0.000121 -0.000228 0.000213 0.001603 0.000012 -0.000031 5 C -0.001574 0.001439 -0.001277 0.001698 -0.000624 -0.000056 6 H -0.000406 0.000365 -0.000246 -0.002752 0.000214 0.000091 7 C 0.000769 0.000901 -0.002026 -0.000126 -0.000070 -0.000006 8 H -0.000125 0.000055 -0.000247 -0.000996 0.000121 0.000004 9 H 0.001987 -0.001228 0.001421 0.000769 0.000242 0.000012 10 C 0.001574 -0.006944 0.013982 -0.003367 0.000926 0.000050 11 H 0.002025 -0.004323 0.006167 -0.000724 0.000290 0.000011 12 C -0.004501 0.008584 -0.011457 0.003056 -0.000722 -0.000069 13 H 0.000321 0.001040 -0.001245 0.000712 -0.000164 -0.000022 14 H 0.001040 -0.004684 0.004906 -0.000829 0.000258 0.000010 15 H -0.001245 0.004906 -0.010909 0.000455 -0.000141 -0.000007 16 O 0.000712 -0.000829 0.000455 0.002839 -0.000395 -0.000039 17 O -0.000164 0.000258 -0.000141 -0.000395 0.000059 -0.000039 18 H -0.000022 0.000010 -0.000007 -0.000039 -0.000039 0.000036 19 O 0.002929 0.000399 -0.004497 -0.000028 0.000024 0.000001 20 O -0.003270 0.001007 0.000294 0.000056 -0.000003 -0.000002 19 20 1 H 0.000469 -0.000072 2 C 0.000420 -0.000422 3 H -0.000048 0.000277 4 H -0.000288 -0.000006 5 C 0.003781 -0.000915 6 H 0.000460 -0.000038 7 C 0.022956 -0.008479 8 H -0.001547 0.000745 9 H 0.001942 -0.000055 10 C -0.009356 0.010764 11 H -0.011156 0.003899 12 C -0.016786 0.001928 13 H 0.002929 -0.003270 14 H 0.000399 0.001007 15 H -0.004497 0.000294 16 O -0.000028 0.000056 17 O 0.000024 -0.000003 18 H 0.000001 -0.000002 19 O 0.455400 -0.155833 20 O -0.155833 0.862061 Mulliken charges and spin densities: 1 2 1 H 0.300193 -0.000371 2 C -1.066504 0.000203 3 H 0.312115 0.000257 4 H 0.182903 0.000368 5 C 0.498037 -0.001088 6 H 0.415989 -0.000227 7 C -0.309337 0.008733 8 H 0.236000 -0.000985 9 H 0.238438 0.000892 10 C 0.539046 -0.016122 11 H 0.204567 0.002575 12 C -1.039127 0.007723 13 H 0.260068 0.000299 14 H 0.311854 0.000625 15 H 0.212066 -0.004150 16 O -0.513278 0.000054 17 O -0.292910 0.000041 18 H 0.155338 -0.000004 19 O -0.266416 0.289242 20 O -0.379044 0.711937 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.271292 0.000456 5 C 0.914027 -0.001316 7 C 0.165102 0.008639 10 C 0.743613 -0.013547 12 C -0.255140 0.004497 16 O -0.513278 0.000054 17 O -0.137572 0.000037 19 O -0.266416 0.289242 20 O -0.379044 0.711937 Electronic spatial extent (au): = 1516.5973 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.0653 Y= 0.9072 Z= -0.1453 Tot= 4.1678 Quadrupole moment (field-independent basis, Debye-Ang): XX= -59.7601 YY= -51.8866 ZZ= -54.8823 XY= -0.4242 XZ= 3.1615 YZ= -0.1430 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2505 YY= 3.6231 ZZ= 0.6274 XY= -0.4242 XZ= 3.1615 YZ= -0.1430 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -75.6391 YYY= -3.3556 ZZZ= -1.5466 XYY= -3.9650 XXY= -16.3287 XXZ= -2.8559 XZZ= 0.5858 YZZ= -0.9011 YYZ= -1.4310 XYZ= -1.7711 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1199.9054 YYYY= -435.1867 ZZZZ= -207.8220 XXXY= 65.6910 XXXZ= 25.1081 YYYX= 25.1523 YYYZ= 2.4567 ZZZX= -0.9248 ZZZY= 0.7452 XXYY= -239.5349 XXZZ= -240.3819 YYZZ= -106.2460 XXYZ= 4.6725 YYXZ= -0.0559 ZZXY= 4.3725 N-N= 4.930318501262D+02 E-N=-2.152902466280D+03 KE= 4.946827106226D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00000 0.00037 0.00013 0.00012 2 C(13) 0.00023 0.26363 0.09407 0.08794 3 H(1) 0.00000 0.02168 0.00774 0.00723 4 H(1) 0.00001 0.06260 0.02234 0.02088 5 C(13) -0.00055 -0.62004 -0.22124 -0.20682 6 H(1) -0.00002 -0.10494 -0.03745 -0.03500 7 C(13) 0.00069 0.77790 0.27757 0.25948 8 H(1) -0.00011 -0.49287 -0.17587 -0.16440 9 H(1) -0.00006 -0.26026 -0.09287 -0.08681 10 C(13) -0.00972 -10.92951 -3.89992 -3.64569 11 H(1) 0.00258 11.55027 4.12142 3.85276 12 C(13) 0.00442 4.97401 1.77485 1.65915 13 H(1) -0.00017 -0.76352 -0.27244 -0.25468 14 H(1) -0.00015 -0.68928 -0.24595 -0.22992 15 H(1) -0.00025 -1.13379 -0.40456 -0.37819 16 O(17) 0.00000 0.00098 0.00035 0.00033 17 O(17) 0.00000 -0.00283 -0.00101 -0.00095 18 H(1) 0.00000 -0.00567 -0.00202 -0.00189 19 O(17) 0.04044 -24.51311 -8.74689 -8.17669 20 O(17) 0.03830 -23.21843 -8.28491 -7.74484 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.001458 -0.000088 -0.001370 2 Atom 0.002004 -0.000763 -0.001241 3 Atom 0.001857 -0.001035 -0.000822 4 Atom 0.001101 -0.000453 -0.000648 5 Atom 0.002422 -0.001191 -0.001231 6 Atom 0.001954 -0.000941 -0.001013 7 Atom 0.010788 -0.004959 -0.005829 8 Atom 0.006305 -0.003512 -0.002793 9 Atom 0.005629 -0.003175 -0.002455 10 Atom 0.013475 -0.009208 -0.004267 11 Atom 0.010123 -0.008520 -0.001603 12 Atom -0.005797 0.003186 0.002612 13 Atom 0.000285 0.004134 -0.004419 14 Atom 0.003087 -0.002128 -0.000960 15 Atom -0.000364 -0.001026 0.001390 16 Atom 0.002505 -0.001328 -0.001177 17 Atom 0.001611 -0.000725 -0.000886 18 Atom 0.000994 -0.000443 -0.000552 19 Atom -0.779294 1.588297 -0.809003 20 Atom -1.495916 2.958247 -1.462331 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.001924 -0.000224 0.000162 2 Atom -0.001388 -0.000585 0.000261 3 Atom -0.001344 -0.001482 0.000613 4 Atom -0.000687 -0.000347 0.000132 5 Atom -0.000253 0.000446 -0.000109 6 Atom -0.000447 0.000539 -0.000081 7 Atom 0.001023 0.002860 0.000586 8 Atom -0.004390 0.005552 -0.002272 9 Atom 0.002159 0.003744 0.000866 10 Atom 0.001638 -0.006348 -0.003095 11 Atom -0.006889 -0.010936 0.003930 12 Atom 0.004845 -0.003717 -0.017881 13 Atom 0.006600 -0.001362 -0.001224 14 Atom 0.002156 -0.003604 -0.001816 15 Atom 0.006690 -0.005803 -0.008164 16 Atom 0.000420 -0.001007 -0.000047 17 Atom 0.000783 0.000117 -0.000030 18 Atom 0.000423 0.000034 0.000008 19 Atom -0.204179 -0.029990 -0.212784 20 Atom -0.356202 0.017976 -0.438201 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0014 -0.745 -0.266 -0.249 -0.3585 -0.6139 0.7032 1 H(1) Bbb -0.0014 -0.736 -0.263 -0.245 0.4339 0.5574 0.7078 Bcc 0.0028 1.481 0.529 0.494 0.8266 -0.5589 -0.0665 Baa -0.0014 -0.182 -0.065 -0.061 -0.1298 -0.6354 0.7612 2 C(13) Bbb -0.0013 -0.178 -0.064 -0.059 0.3909 0.6728 0.6282 Bcc 0.0027 0.360 0.129 0.120 0.9112 -0.3791 -0.1610 Baa -0.0016 -0.838 -0.299 -0.280 0.2478 0.9302 -0.2707 3 H(1) Bbb -0.0015 -0.789 -0.281 -0.263 0.4481 0.1377 0.8833 Bcc 0.0030 1.627 0.581 0.543 0.8590 -0.3402 -0.3827 Baa -0.0007 -0.381 -0.136 -0.127 -0.0225 -0.4971 0.8674 4 H(1) Bbb -0.0007 -0.380 -0.136 -0.127 0.3899 0.7946 0.4654 Bcc 0.0014 0.762 0.272 0.254 0.9206 -0.3487 -0.1760 Baa -0.0013 -0.179 -0.064 -0.060 -0.0647 0.5295 0.8458 5 C(13) Bbb -0.0012 -0.156 -0.056 -0.052 0.1244 0.8453 -0.5196 Bcc 0.0025 0.335 0.119 0.112 0.9901 -0.0716 0.1206 Baa -0.0011 -0.591 -0.211 -0.197 -0.1702 0.0228 0.9851 6 H(1) Bbb -0.0010 -0.538 -0.192 -0.179 0.1488 0.9889 0.0028 Bcc 0.0021 1.129 0.403 0.377 0.9741 -0.1471 0.1717 Baa -0.0064 -0.862 -0.308 -0.288 -0.1410 -0.2807 0.9494 7 C(13) Bbb -0.0049 -0.659 -0.235 -0.220 -0.1109 0.9574 0.2666 Bcc 0.0113 1.522 0.543 0.508 0.9838 0.0677 0.1662 Baa -0.0055 -2.944 -1.051 -0.982 -0.2225 0.4764 0.8506 8 H(1) Bbb -0.0051 -2.741 -0.978 -0.914 0.4741 0.8153 -0.3326 Bcc 0.0107 5.685 2.029 1.896 0.8519 -0.3293 0.4073 Baa -0.0039 -2.094 -0.747 -0.698 -0.3504 -0.0693 0.9340 9 H(1) Bbb -0.0037 -1.961 -0.700 -0.654 -0.2219 0.9750 -0.0109 Bcc 0.0076 4.055 1.447 1.353 0.9099 0.2111 0.3571 Baa -0.0108 -1.447 -0.516 -0.483 0.0667 0.8745 0.4804 10 C(13) Bbb -0.0050 -0.669 -0.239 -0.223 0.3236 -0.4744 0.8187 Bcc 0.0158 2.116 0.755 0.706 0.9438 0.1009 -0.3146 Baa -0.0108 -5.772 -2.060 -1.925 0.2680 0.9591 -0.0910 11 H(1) Bbb -0.0081 -4.343 -1.550 -1.449 0.4971 -0.0568 0.8658 Bcc 0.0190 10.115 3.609 3.374 0.8253 -0.2773 -0.4920 Baa -0.0151 -2.020 -0.721 -0.674 -0.0906 0.7094 0.6990 12 C(13) Bbb -0.0070 -0.946 -0.337 -0.315 0.9730 -0.0866 0.2140 Bcc 0.0221 2.966 1.058 0.989 0.2124 0.6995 -0.6823 Baa -0.0050 -2.674 -0.954 -0.892 0.6237 -0.3570 0.6954 13 H(1) Bbb -0.0043 -2.298 -0.820 -0.767 -0.5039 0.4964 0.7068 Bcc 0.0093 4.972 1.774 1.659 0.5976 0.7912 -0.1297 Baa -0.0035 -1.878 -0.670 -0.627 0.1749 0.6701 0.7214 14 H(1) Bbb -0.0026 -1.394 -0.498 -0.465 -0.5608 0.6700 -0.4864 Bcc 0.0061 3.273 1.168 1.092 0.8092 0.3195 -0.4930 Baa -0.0085 -4.545 -1.622 -1.516 -0.3269 0.8144 0.4795 15 H(1) Bbb -0.0053 -2.851 -1.017 -0.951 0.7850 -0.0486 0.6176 Bcc 0.0139 7.396 2.639 2.467 -0.5262 -0.5783 0.6234 Baa -0.0015 0.106 0.038 0.035 0.2617 -0.5077 0.8208 16 O(17) Bbb -0.0013 0.097 0.034 0.032 0.0419 0.8556 0.5159 Bcc 0.0028 -0.203 -0.072 -0.068 0.9642 0.1007 -0.2452 Baa -0.0010 0.072 0.026 0.024 -0.2700 0.8259 0.4950 17 O(17) Bbb -0.0009 0.062 0.022 0.021 0.1126 -0.4835 0.8681 Bcc 0.0019 -0.134 -0.048 -0.045 0.9563 0.2901 0.0376 Baa -0.0006 -0.298 -0.106 -0.099 -0.2634 0.9541 0.1427 18 H(1) Bbb -0.0006 -0.295 -0.105 -0.098 0.0174 -0.1432 0.9895 Bcc 0.0011 0.593 0.211 0.198 0.9645 0.2631 0.0212 Baa -0.8621 62.381 22.259 20.808 0.5830 0.1184 0.8038 19 O(17) Bbb -0.7617 55.118 19.667 18.385 0.8082 0.0169 -0.5887 Bcc 1.6238 -117.498 -41.926 -39.193 -0.0833 0.9928 -0.0858 Baa -1.5339 110.993 39.605 37.023 0.8585 0.1168 0.4993 20 O(17) Bbb -1.4954 108.206 38.611 36.094 -0.5067 0.0442 0.8610 Bcc 3.0293 -219.199 -78.216 -73.117 -0.0785 0.9922 -0.0971 --------------------------------------------------------------------------------- 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 -0.001531055 -0.003428001 0.001533865 2 6 0.000444352 -0.000593744 -0.001282641 3 1 -0.001381490 -0.000104141 -0.003288887 4 1 0.003649870 -0.001479103 -0.001145484 5 6 -0.001426153 -0.003510522 0.003631747 6 1 0.002324575 -0.000470069 0.002649507 7 6 -0.000430110 0.000589585 0.001095782 8 1 -0.001131788 -0.002691360 0.002743510 9 1 0.000316170 0.002545575 0.002348255 10 6 0.004977078 -0.000746461 -0.002886079 11 1 -0.000973168 -0.002245494 -0.001700261 12 6 -0.000372709 0.001051179 -0.000853670 13 1 0.000019487 0.003328995 0.001944657 14 1 0.002811189 0.000710121 -0.002130917 15 1 -0.002990779 0.000889155 -0.002384012 16 8 0.001315400 -0.007339127 -0.013946502 17 8 -0.008221690 0.012613955 0.010952959 18 1 0.011708285 0.001517867 -0.001118251 19 8 0.008937792 0.001868260 0.014859794 20 8 -0.018045256 -0.002506672 -0.011023372 ------------------------------------------------------------------- Cartesian Forces: Max 0.018045256 RMS 0.005324538 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021235115 RMS 0.003936689 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 --- 0.00257 0.00366 0.00379 0.00486 0.00500 Eigenvalues --- 0.00565 0.01183 0.03163 0.03673 0.03950 Eigenvalues --- 0.04663 0.04741 0.04981 0.05509 0.05687 Eigenvalues --- 0.05718 0.05798 0.07741 0.08130 0.08917 Eigenvalues --- 0.12628 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16934 0.17063 Eigenvalues --- 0.19107 0.19908 0.22004 0.25000 0.25000 Eigenvalues --- 0.28652 0.29403 0.29495 0.30253 0.33799 Eigenvalues --- 0.33880 0.33985 0.34165 0.34170 0.34195 Eigenvalues --- 0.34280 0.34313 0.34319 0.34357 0.34398 Eigenvalues --- 0.36955 0.39798 0.52535 0.61594 RFO step: Lambda=-3.78079141D-03 EMin= 2.56568628D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04223521 RMS(Int)= 0.00040400 Iteration 2 RMS(Cart)= 0.00044195 RMS(Int)= 0.00001538 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00001538 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07045 -0.00402 0.00000 -0.01164 -0.01164 2.05881 R2 2.06860 -0.00347 0.00000 -0.01001 -0.01001 2.05859 R3 2.06805 -0.00407 0.00000 -0.01174 -0.01174 2.05631 R4 2.88982 -0.00700 0.00000 -0.02342 -0.02342 2.86640 R5 2.07671 -0.00354 0.00000 -0.01037 -0.01037 2.06634 R6 2.90736 -0.00762 0.00000 -0.02626 -0.02626 2.88110 R7 2.71829 -0.00919 0.00000 -0.02287 -0.02287 2.69542 R8 2.07533 -0.00398 0.00000 -0.01162 -0.01162 2.06371 R9 2.07003 -0.00345 0.00000 -0.00998 -0.00998 2.06005 R10 2.89170 -0.00726 0.00000 -0.02437 -0.02437 2.86732 R11 2.06731 -0.00289 0.00000 -0.00832 -0.00832 2.05900 R12 2.87462 -0.00685 0.00000 -0.02236 -0.02236 2.85226 R13 2.80655 -0.00976 0.00000 -0.02841 -0.02841 2.77814 R14 2.07052 -0.00379 0.00000 -0.01098 -0.01098 2.05954 R15 2.06664 -0.00354 0.00000 -0.01018 -0.01018 2.05646 R16 2.06794 -0.00390 0.00000 -0.01124 -0.01124 2.05671 R17 2.75914 -0.01754 0.00000 -0.04697 -0.04697 2.71217 R18 1.84090 -0.01185 0.00000 -0.02239 -0.02239 1.81851 R19 2.49701 -0.02124 0.00000 -0.03427 -0.03427 2.46275 A1 1.89107 0.00059 0.00000 0.00219 0.00217 1.89324 A2 1.89274 0.00055 0.00000 0.00482 0.00482 1.89756 A3 1.91588 -0.00041 0.00000 -0.00250 -0.00251 1.91337 A4 1.88601 0.00073 0.00000 0.00442 0.00441 1.89043 A5 1.94972 -0.00104 0.00000 -0.00709 -0.00710 1.94261 A6 1.92707 -0.00034 0.00000 -0.00134 -0.00135 1.92572 A7 1.90846 0.00059 0.00000 0.00620 0.00620 1.91466 A8 2.00909 -0.00163 0.00000 -0.01113 -0.01115 1.99794 A9 1.81610 0.00077 0.00000 0.00060 0.00052 1.81663 A10 1.87342 0.00044 0.00000 0.00309 0.00312 1.87655 A11 1.87913 0.00003 0.00000 0.00673 0.00672 1.88586 A12 1.97363 -0.00010 0.00000 -0.00417 -0.00421 1.96942 A13 1.86504 0.00104 0.00000 0.00518 0.00517 1.87021 A14 1.89549 0.00081 0.00000 0.00124 0.00120 1.89669 A15 2.03233 -0.00304 0.00000 -0.01571 -0.01573 2.01660 A16 1.86387 -0.00020 0.00000 0.00675 0.00673 1.87060 A17 1.88884 0.00069 0.00000 0.00252 0.00252 1.89136 A18 1.91089 0.00090 0.00000 0.00193 0.00189 1.91279 A19 1.95026 0.00037 0.00000 -0.00060 -0.00065 1.94961 A20 2.02203 -0.00149 0.00000 -0.01009 -0.01011 2.01193 A21 1.81349 0.00045 0.00000 0.00253 0.00254 1.81603 A22 1.93829 0.00032 0.00000 -0.00067 -0.00072 1.93757 A23 1.82475 0.00007 0.00000 0.00827 0.00827 1.83302 A24 1.89922 0.00046 0.00000 0.00301 0.00301 1.90223 A25 1.93025 -0.00073 0.00000 -0.00440 -0.00441 1.92585 A26 1.91661 -0.00073 0.00000 -0.00488 -0.00489 1.91171 A27 1.92043 -0.00033 0.00000 -0.00168 -0.00169 1.91875 A28 1.88516 0.00066 0.00000 0.00334 0.00332 1.88848 A29 1.90440 0.00065 0.00000 0.00479 0.00479 1.90919 A30 1.90648 0.00053 0.00000 0.00307 0.00306 1.90954 A31 1.88054 -0.00237 0.00000 -0.00935 -0.00935 1.87118 A32 1.74265 -0.00058 0.00000 -0.00356 -0.00356 1.73908 A33 1.95626 -0.00390 0.00000 -0.01539 -0.01539 1.94087 D1 -1.18120 0.00010 0.00000 -0.00132 -0.00131 -1.18251 D2 0.92874 0.00000 0.00000 -0.00028 -0.00029 0.92845 D3 3.09834 -0.00058 0.00000 -0.01206 -0.01205 3.08628 D4 3.00387 0.00031 0.00000 0.00219 0.00220 3.00607 D5 -1.16937 0.00021 0.00000 0.00323 0.00322 -1.16615 D6 1.00023 -0.00037 0.00000 -0.00854 -0.00854 0.99168 D7 0.90459 0.00032 0.00000 0.00222 0.00223 0.90682 D8 3.01453 0.00022 0.00000 0.00326 0.00325 3.01778 D9 -1.09906 -0.00036 0.00000 -0.00852 -0.00852 -1.10758 D10 -1.14476 0.00019 0.00000 -0.00658 -0.00655 -1.15131 D11 3.13361 -0.00050 0.00000 -0.01768 -0.01767 3.11594 D12 0.96781 -0.00012 0.00000 -0.00963 -0.00962 0.95818 D13 0.98419 0.00021 0.00000 -0.00364 -0.00363 0.98056 D14 -1.02063 -0.00049 0.00000 -0.01475 -0.01475 -1.03537 D15 3.09676 -0.00010 0.00000 -0.00670 -0.00670 3.09005 D16 3.05408 0.00047 0.00000 0.00425 0.00424 3.05833 D17 1.04927 -0.00022 0.00000 -0.00685 -0.00687 1.04240 D18 -1.11654 0.00017 0.00000 0.00120 0.00117 -1.11536 D19 2.99315 0.00115 0.00000 0.02673 0.02674 3.01989 D20 0.96882 0.00010 0.00000 0.01649 0.01648 0.98530 D21 -1.09776 -0.00041 0.00000 0.01071 0.01070 -1.08706 D22 -0.90739 0.00011 0.00000 -0.01237 -0.01237 -0.91976 D23 1.33606 -0.00042 0.00000 -0.02294 -0.02293 1.31313 D24 -2.86514 -0.00037 0.00000 -0.02305 -0.02305 -2.88819 D25 1.19250 -0.00006 0.00000 -0.01425 -0.01425 1.17825 D26 -2.84724 -0.00059 0.00000 -0.02481 -0.02481 -2.87205 D27 -0.76525 -0.00054 0.00000 -0.02493 -0.02493 -0.79018 D28 -3.06526 0.00058 0.00000 -0.00378 -0.00379 -3.06905 D29 -0.82182 0.00004 0.00000 -0.01434 -0.01434 -0.83616 D30 1.26017 0.00009 0.00000 -0.01445 -0.01446 1.24571 D31 0.94835 0.00005 0.00000 -0.00103 -0.00104 0.94731 D32 -1.13052 0.00016 0.00000 0.00066 0.00065 -1.12987 D33 3.05357 0.00018 0.00000 0.00101 0.00100 3.05458 D34 -3.08554 -0.00044 0.00000 -0.01145 -0.01144 -3.09698 D35 1.11877 -0.00034 0.00000 -0.00976 -0.00975 1.10902 D36 -0.98032 -0.00032 0.00000 -0.00940 -0.00940 -0.98971 D37 -1.08614 0.00009 0.00000 -0.00011 -0.00010 -1.08624 D38 3.11817 0.00019 0.00000 0.00158 0.00158 3.11975 D39 1.01908 0.00021 0.00000 0.00193 0.00194 1.02102 D40 2.84921 0.00078 0.00000 0.01967 0.01968 2.86889 D41 0.80209 0.00014 0.00000 0.01587 0.01587 0.81796 D42 -1.27003 -0.00048 0.00000 0.01081 0.01080 -1.25924 D43 -2.11380 0.00065 0.00000 0.07382 0.07382 -2.03999 Item Value Threshold Converged? Maximum Force 0.021235 0.000450 NO RMS Force 0.003937 0.000300 NO Maximum Displacement 0.130991 0.001800 NO RMS Displacement 0.042273 0.001200 NO Predicted change in Energy=-1.931370D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.913627 2.720755 0.083094 2 6 0 -1.401549 1.884568 0.582777 3 1 0 -0.861522 1.670366 1.504295 4 1 0 -2.417212 2.176887 0.841730 5 6 0 -1.418476 0.679892 -0.338772 6 1 0 -2.079013 0.874743 -1.188115 7 6 0 -0.053837 0.293203 -0.897944 8 1 0 0.269191 1.106989 -1.550646 9 1 0 -0.170731 -0.592963 -1.521987 10 6 0 1.030955 0.049047 0.134471 11 1 0 1.126743 0.887057 0.824211 12 6 0 0.926721 -1.258044 0.881993 13 1 0 0.876861 -2.091898 0.181994 14 1 0 0.018621 -1.262843 1.481645 15 1 0 1.790291 -1.383462 1.532416 16 8 0 -2.006214 -0.352657 0.450460 17 8 0 -2.207047 -1.483155 -0.410637 18 1 0 -3.166908 -1.542948 -0.376917 19 8 0 2.275805 0.054931 -0.647578 20 8 0 3.317273 0.184211 0.125103 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089477 0.000000 3 H 1.768006 1.089361 0.000000 4 H 1.769770 1.088153 1.765142 0.000000 5 C 2.144287 1.516833 2.165210 2.152221 0.000000 6 H 2.526234 2.148199 3.060126 2.435206 1.093462 7 C 2.755845 2.557597 2.884386 3.487158 1.524612 8 H 2.583100 2.819130 3.305839 3.752986 2.121148 9 H 3.756182 3.476075 3.841644 4.278540 2.139398 10 C 3.304854 3.080128 2.843688 4.113122 2.573254 11 H 2.841622 2.728659 2.242607 3.771417 2.805991 12 C 4.456002 3.922547 3.487213 4.793981 3.278080 13 H 5.135880 4.600442 4.350297 5.432191 3.636288 14 H 4.323665 3.568058 3.062495 4.263158 3.025456 15 H 5.124090 4.665799 4.044597 5.554837 4.249113 16 O 3.282463 2.321272 2.552158 2.592413 1.426352 17 O 4.426010 3.602396 3.927097 3.874081 2.303428 18 H 4.844383 3.973081 4.379400 3.985514 2.828336 19 O 4.220542 4.287689 4.133159 5.361449 3.759474 20 O 4.933187 5.036662 4.644691 6.112988 4.784161 6 7 8 9 10 6 H 0.000000 7 C 2.126905 0.000000 8 H 2.387347 1.092069 0.000000 9 H 2.430467 1.090130 1.756185 0.000000 10 C 3.478924 1.517323 2.130527 2.144780 0.000000 11 H 3.785033 2.170771 2.534504 3.062440 1.089576 12 C 4.227122 2.556567 3.455931 2.725042 1.509351 13 H 4.406285 2.778700 3.688385 2.499562 2.147010 14 H 4.012101 2.844111 3.856640 3.083244 2.135592 15 H 5.241402 3.481187 4.245157 3.714818 2.140776 16 O 2.048594 2.459086 3.363400 2.705049 3.079872 17 O 2.486071 2.833590 3.760348 2.484779 3.623458 18 H 2.772506 3.651592 4.495172 3.345255 4.518630 19 O 4.464158 2.355141 2.439028 2.677666 1.470131 20 O 5.596541 3.524612 3.598674 3.934854 2.290329 11 12 13 14 15 11 H 0.000000 12 C 2.155180 0.000000 13 H 3.057622 1.089862 0.000000 14 H 2.506436 1.088233 1.764370 0.000000 15 H 2.469232 1.088363 1.777604 1.776497 0.000000 16 O 3.389985 3.099686 3.377744 2.447802 4.080029 17 O 4.272810 3.397362 3.198792 2.929653 4.445684 18 H 5.077703 4.292298 4.118955 3.698689 5.314585 19 O 2.044245 2.425596 2.693345 3.371201 2.656515 20 O 2.404405 2.892701 3.337592 3.849062 2.601884 16 17 18 19 20 16 O 0.000000 17 O 1.435217 0.000000 18 H 1.857029 0.962312 0.000000 19 O 4.439313 4.745294 5.678872 0.000000 20 O 5.360373 5.795278 6.729019 1.303229 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.910093 2.726690 0.069745 2 6 0 -1.400256 1.892984 0.571377 3 1 0 -0.862468 1.681301 1.494785 4 1 0 -2.416040 2.187668 0.827153 5 6 0 -1.416973 0.685055 -0.345909 6 1 0 -2.075449 0.877816 -1.197326 7 6 0 -0.051719 0.294436 -0.900831 8 1 0 0.273838 1.105429 -1.555747 9 1 0 -0.168571 -0.593782 -1.521958 10 6 0 1.030557 0.052420 0.134724 11 1 0 1.126096 0.892746 0.821674 12 6 0 0.922888 -1.251848 0.886677 13 1 0 0.873304 -2.088121 0.189549 14 1 0 0.013527 -1.253218 1.484432 15 1 0 1.784913 -1.376174 1.539355 16 8 0 -2.007839 -0.343837 0.445760 17 8 0 -2.208483 -1.477111 -0.411724 18 1 0 -3.168496 -1.535418 -0.379809 19 8 0 2.277050 0.053746 -0.644724 20 8 0 3.317080 0.184299 0.129678 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7121624 0.9163825 0.7976592 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 499.5243499062 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 = 499.5118192129 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.76D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-r032.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002305 0.000616 0.000211 Ang= 0.27 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.864583329 A.U. after 16 cycles NFock= 16 Conv=0.84D-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 -0.000046040 0.000189583 0.000344389 2 6 -0.000106924 0.001226278 -0.000656847 3 1 -0.000344643 0.000077093 -0.000001597 4 1 0.000105747 0.000258705 0.000221434 5 6 -0.000542277 -0.000159221 0.003171637 6 1 -0.000527090 0.000279959 -0.000098172 7 6 -0.000416907 0.000419685 -0.000445087 8 1 -0.000164232 -0.000061675 -0.000072559 9 1 0.000483170 0.000178161 -0.000148460 10 6 0.002231782 -0.000457568 -0.003542952 11 1 0.000217170 0.000096288 -0.000252134 12 6 -0.000076305 -0.000457873 0.001144523 13 1 -0.000145885 -0.000083414 0.000090665 14 1 0.000622469 -0.000295179 0.000034344 15 1 -0.000062069 -0.000228681 0.000032023 16 8 0.000508935 -0.002796619 -0.006161637 17 8 -0.002541299 0.003086226 0.005087950 18 1 0.000484883 -0.001734194 -0.001421352 19 8 0.001826548 0.000925988 0.006174253 20 8 -0.001507030 -0.000463542 -0.003500420 ------------------------------------------------------------------- Cartesian Forces: Max 0.006174253 RMS 0.001751959 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006030776 RMS 0.001236526 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= -1.83D-03 DEPred=-1.93D-03 R= 9.46D-01 TightC=F SS= 1.41D+00 RLast= 1.48D-01 DXNew= 5.0454D-01 4.4280D-01 Trust test= 9.46D-01 RLast= 1.48D-01 DXMaxT set to 4.43D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00256 0.00367 0.00379 0.00485 0.00504 Eigenvalues --- 0.00565 0.01188 0.03261 0.03742 0.04059 Eigenvalues --- 0.04731 0.04826 0.05055 0.05565 0.05709 Eigenvalues --- 0.05749 0.05845 0.07675 0.08019 0.08753 Eigenvalues --- 0.12517 0.15704 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16156 0.16844 0.16895 Eigenvalues --- 0.19162 0.19720 0.22172 0.24003 0.25068 Eigenvalues --- 0.28823 0.29409 0.29939 0.31046 0.33741 Eigenvalues --- 0.33881 0.34066 0.34167 0.34187 0.34246 Eigenvalues --- 0.34289 0.34316 0.34350 0.34374 0.35435 Eigenvalues --- 0.37305 0.41012 0.52413 0.58760 RFO step: Lambda=-6.95212263D-04 EMin= 2.55603244D-03 Quartic linear search produced a step of -0.05066. Iteration 1 RMS(Cart)= 0.04503798 RMS(Int)= 0.00054671 Iteration 2 RMS(Cart)= 0.00075205 RMS(Int)= 0.00001995 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00001995 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05881 -0.00003 0.00059 -0.00278 -0.00219 2.05662 R2 2.05859 -0.00019 0.00051 -0.00283 -0.00232 2.05627 R3 2.05631 0.00002 0.00059 -0.00265 -0.00206 2.05426 R4 2.86640 0.00133 0.00119 -0.00116 0.00003 2.86643 R5 2.06634 0.00044 0.00053 -0.00115 -0.00063 2.06572 R6 2.88110 0.00298 0.00133 0.00375 0.00508 2.88618 R7 2.69542 0.00030 0.00116 -0.00456 -0.00340 2.69201 R8 2.06371 -0.00005 0.00059 -0.00283 -0.00224 2.06147 R9 2.06005 -0.00011 0.00051 -0.00262 -0.00211 2.05794 R10 2.86732 0.00250 0.00123 0.00240 0.00363 2.87096 R11 2.05900 -0.00007 0.00042 -0.00211 -0.00168 2.05731 R12 2.85226 0.00154 0.00113 -0.00035 0.00078 2.85304 R13 2.77814 -0.00115 0.00144 -0.00977 -0.00833 2.76981 R14 2.05954 0.00001 0.00056 -0.00251 -0.00195 2.05759 R15 2.05646 -0.00050 0.00052 -0.00373 -0.00321 2.05325 R16 2.05671 0.00000 0.00057 -0.00261 -0.00204 2.05467 R17 2.71217 -0.00298 0.00238 -0.01848 -0.01610 2.69606 R18 1.81851 -0.00043 0.00113 -0.00593 -0.00480 1.81371 R19 2.46275 -0.00333 0.00174 -0.01301 -0.01127 2.45147 A1 1.89324 -0.00021 -0.00011 -0.00021 -0.00032 1.89292 A2 1.89756 -0.00037 -0.00024 -0.00043 -0.00068 1.89688 A3 1.91337 0.00051 0.00013 0.00302 0.00314 1.91651 A4 1.89043 -0.00033 -0.00022 -0.00203 -0.00225 1.88817 A5 1.94261 0.00000 0.00036 -0.00200 -0.00164 1.94098 A6 1.92572 0.00037 0.00007 0.00159 0.00165 1.92737 A7 1.91466 -0.00027 -0.00031 -0.00740 -0.00772 1.90694 A8 1.99794 -0.00022 0.00056 0.00021 0.00068 1.99862 A9 1.81663 0.00019 -0.00003 0.00738 0.00728 1.82391 A10 1.87655 -0.00012 -0.00016 -0.00479 -0.00494 1.87160 A11 1.88586 -0.00063 -0.00034 -0.00733 -0.00763 1.87823 A12 1.96942 0.00102 0.00021 0.01130 0.01147 1.98090 A13 1.87021 -0.00123 -0.00026 -0.00611 -0.00634 1.86388 A14 1.89669 -0.00076 -0.00006 0.00216 0.00205 1.89873 A15 2.01660 0.00361 0.00080 0.01382 0.01459 2.03119 A16 1.87060 0.00041 -0.00034 -0.00362 -0.00397 1.86663 A17 1.89136 -0.00104 -0.00013 -0.00614 -0.00624 1.88512 A18 1.91279 -0.00116 -0.00010 -0.00144 -0.00161 1.91117 A19 1.94961 -0.00040 0.00003 -0.00265 -0.00261 1.94701 A20 2.01193 0.00083 0.00051 0.00415 0.00466 2.01658 A21 1.81603 0.00026 -0.00013 0.00443 0.00429 1.82032 A22 1.93757 -0.00016 0.00004 -0.00216 -0.00212 1.93545 A23 1.83302 -0.00017 -0.00042 -0.00428 -0.00470 1.82832 A24 1.90223 -0.00043 -0.00015 0.00022 0.00004 1.90227 A25 1.92585 0.00006 0.00022 -0.00064 -0.00041 1.92543 A26 1.91171 0.00054 0.00025 0.00213 0.00238 1.91409 A27 1.91875 0.00020 0.00009 0.00063 0.00072 1.91946 A28 1.88848 -0.00026 -0.00017 -0.00045 -0.00062 1.88787 A29 1.90919 -0.00016 -0.00024 -0.00004 -0.00028 1.90890 A30 1.90954 -0.00039 -0.00016 -0.00167 -0.00183 1.90772 A31 1.87118 0.00603 0.00047 0.02064 0.02111 1.89230 A32 1.73908 0.00410 0.00018 0.02335 0.02353 1.76262 A33 1.94087 0.00472 0.00078 0.01429 0.01507 1.95594 D1 -1.18251 -0.00015 0.00007 -0.01271 -0.01266 -1.19517 D2 0.92845 -0.00066 0.00001 -0.02431 -0.02429 0.90416 D3 3.08628 0.00061 0.00061 -0.00475 -0.00413 3.08215 D4 3.00607 -0.00022 -0.00011 -0.01316 -0.01328 2.99280 D5 -1.16615 -0.00073 -0.00016 -0.02475 -0.02491 -1.19106 D6 0.99168 0.00054 0.00043 -0.00519 -0.00475 0.98693 D7 0.90682 -0.00005 -0.00011 -0.01035 -0.01047 0.89635 D8 3.01778 -0.00057 -0.00016 -0.02194 -0.02210 2.99568 D9 -1.10758 0.00070 0.00043 -0.00238 -0.00195 -1.10952 D10 -1.15131 0.00013 0.00033 -0.03406 -0.03372 -1.18503 D11 3.11594 0.00067 0.00089 -0.02773 -0.02681 3.08913 D12 0.95818 0.00021 0.00049 -0.03754 -0.03707 0.92111 D13 0.98056 -0.00046 0.00018 -0.04694 -0.04674 0.93382 D14 -1.03537 0.00009 0.00075 -0.04060 -0.03983 -1.07521 D15 3.09005 -0.00038 0.00034 -0.05042 -0.05009 3.03996 D16 3.05833 -0.00072 -0.00022 -0.05243 -0.05266 3.00567 D17 1.04240 -0.00017 0.00035 -0.04610 -0.04575 0.99664 D18 -1.11536 -0.00063 -0.00006 -0.05592 -0.05601 -1.17138 D19 3.01989 -0.00043 -0.00135 -0.00979 -0.01119 3.00870 D20 0.98530 0.00008 -0.00084 -0.00169 -0.00253 0.98276 D21 -1.08706 0.00003 -0.00054 0.00227 0.00178 -1.08527 D22 -0.91976 0.00009 0.00063 -0.00561 -0.00498 -0.92474 D23 1.31313 0.00022 0.00116 -0.00744 -0.00627 1.30685 D24 -2.88819 0.00032 0.00117 -0.00186 -0.00067 -2.88886 D25 1.17825 0.00012 0.00072 -0.00893 -0.00822 1.17003 D26 -2.87205 0.00025 0.00126 -0.01075 -0.00951 -2.88156 D27 -0.79018 0.00035 0.00126 -0.00517 -0.00391 -0.79409 D28 -3.06905 -0.00062 0.00019 -0.01751 -0.01732 -3.08637 D29 -0.83616 -0.00049 0.00073 -0.01934 -0.01861 -0.85477 D30 1.24571 -0.00039 0.00073 -0.01376 -0.01301 1.23270 D31 0.94731 0.00012 0.00005 -0.01253 -0.01248 0.93484 D32 -1.12987 0.00007 -0.00003 -0.01291 -0.01294 -1.14282 D33 3.05458 0.00008 -0.00005 -0.01258 -0.01263 3.04195 D34 -3.09698 0.00013 0.00058 -0.01462 -0.01404 -3.11101 D35 1.10902 0.00008 0.00049 -0.01500 -0.01450 1.09452 D36 -0.98971 0.00009 0.00048 -0.01467 -0.01419 -1.00391 D37 -1.08624 -0.00043 0.00001 -0.02088 -0.02087 -1.10712 D38 3.11975 -0.00047 -0.00008 -0.02126 -0.02134 3.09841 D39 1.02102 -0.00046 -0.00010 -0.02093 -0.02103 0.99999 D40 2.86889 -0.00039 -0.00100 0.00941 0.00841 2.87730 D41 0.81796 0.00002 -0.00080 0.01226 0.01146 0.82942 D42 -1.25924 0.00052 -0.00055 0.01700 0.01645 -1.24279 D43 -2.03999 0.00005 -0.00374 0.03289 0.02915 -2.01083 Item Value Threshold Converged? Maximum Force 0.006031 0.000450 NO RMS Force 0.001237 0.000300 NO Maximum Displacement 0.156793 0.001800 NO RMS Displacement 0.044969 0.001200 NO Predicted change in Energy=-3.591454D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.884563 2.694692 0.127739 2 6 0 -1.404865 1.863597 0.599969 3 1 0 -0.896864 1.624016 1.531937 4 1 0 -2.418506 2.176810 0.836913 5 6 0 -1.424591 0.670644 -0.336675 6 1 0 -2.068045 0.894095 -1.191642 7 6 0 -0.056700 0.277102 -0.890435 8 1 0 0.257625 1.082547 -1.555629 9 1 0 -0.170242 -0.615373 -1.504068 10 6 0 1.046003 0.053749 0.130478 11 1 0 1.150692 0.906458 0.799178 12 6 0 0.958714 -1.235389 0.911437 13 1 0 0.885393 -2.084066 0.233261 14 1 0 0.070737 -1.224317 1.537479 15 1 0 1.839357 -1.350038 1.538741 16 8 0 -2.051571 -0.363586 0.416059 17 8 0 -2.275313 -1.477216 -0.447207 18 1 0 -3.234472 -1.509093 -0.459889 19 8 0 2.278287 0.048187 -0.663112 20 8 0 3.335250 0.181860 0.077057 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088317 0.000000 3 H 1.765863 1.088131 0.000000 4 H 1.767515 1.087066 1.761826 0.000000 5 C 2.145712 1.516848 2.163129 2.152606 0.000000 6 H 2.526567 2.142338 3.053249 2.425534 1.093130 7 C 2.750777 2.560434 2.896194 3.488660 1.527302 8 H 2.595637 2.832051 3.340523 3.752778 2.117867 9 H 3.758933 3.478011 3.841896 4.281491 2.142437 10 C 3.271341 3.082649 2.864360 4.124228 2.588943 11 H 2.791214 2.736179 2.290047 3.788719 2.824509 12 C 4.411053 3.909889 3.464735 4.801486 3.297103 13 H 5.097097 4.578624 4.314263 5.425421 3.639956 14 H 4.273008 3.548457 3.008203 4.272562 3.056033 15 H 5.076465 4.661943 4.041280 5.573204 4.272434 16 O 3.286046 2.326456 2.555209 2.601032 1.424551 17 O 4.435038 3.607671 3.928711 3.875741 2.312844 18 H 4.851720 3.980679 4.387272 3.991663 2.835861 19 O 4.199173 4.296126 4.169300 5.370379 3.768994 20 O 4.911590 5.056715 4.701838 6.137011 4.802725 6 7 8 9 10 6 H 0.000000 7 C 2.125304 0.000000 8 H 2.361512 1.090882 0.000000 9 H 2.444946 1.089013 1.751759 0.000000 10 C 3.485897 1.519244 2.126716 2.144462 0.000000 11 H 3.784678 2.169948 2.524617 3.060356 1.088684 12 C 4.256632 2.562310 3.456988 2.737448 1.509765 13 H 4.429739 2.779450 3.690753 2.507935 2.146301 14 H 4.063270 2.857493 3.863142 3.111252 2.136410 15 H 5.268673 3.484753 4.241988 3.719799 2.140848 16 O 2.041259 2.469194 3.363219 2.699942 3.138581 17 O 2.494045 2.862923 3.767858 2.508197 3.702528 18 H 2.769717 3.670709 4.484639 3.358356 4.594940 19 O 4.459317 2.357168 2.439172 2.672604 1.465722 20 O 5.595755 3.528517 3.598427 3.927341 2.293451 11 12 13 14 15 11 H 0.000000 12 C 2.153361 0.000000 13 H 3.055140 1.088830 0.000000 14 H 2.500319 1.086533 1.761765 0.000000 15 H 2.472445 1.087283 1.775703 1.773082 0.000000 16 O 3.466163 3.172894 3.408698 2.550026 4.168071 17 O 4.355788 3.516152 3.289584 3.083324 4.570631 18 H 5.162345 4.420211 4.217148 3.872336 5.455599 19 O 2.036269 2.422404 2.700026 3.366770 2.644967 20 O 2.412217 2.890104 3.340751 3.842812 2.592475 16 17 18 19 20 16 O 0.000000 17 O 1.426696 0.000000 18 H 1.865135 0.959773 0.000000 19 O 4.481277 4.807155 5.732097 0.000000 20 O 5.424968 5.874164 6.805063 1.297262 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.860944 2.709398 0.081936 2 6 0 -1.386908 1.891013 0.569828 3 1 0 -0.881127 1.666391 1.506716 4 1 0 -2.398689 2.215266 0.799768 5 6 0 -1.413615 0.680184 -0.343413 6 1 0 -2.055005 0.891046 -1.203114 7 6 0 -0.047879 0.267175 -0.888243 8 1 0 0.272088 1.057475 -1.568737 9 1 0 -0.166704 -0.636344 -1.484467 10 6 0 1.052632 0.056704 0.137760 11 1 0 1.162309 0.921595 0.789808 12 6 0 0.956509 -1.216384 0.943612 13 1 0 0.878231 -2.077629 0.282039 14 1 0 0.068170 -1.187430 1.568569 15 1 0 1.835945 -1.324422 1.573775 16 8 0 -2.047762 -0.335145 0.428799 17 8 0 -2.278024 -1.463932 -0.412796 18 1 0 -3.237359 -1.489908 -0.425666 19 8 0 2.285426 0.027789 -0.654529 20 8 0 3.342691 0.169091 0.083789 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7359059 0.8948599 0.7859169 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 498.0062303794 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 = 497.9937459033 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.78D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-r032.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999972 0.006718 -0.001584 0.003005 Ang= 0.86 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) = -497.864845520 A.U. after 15 cycles NFock= 15 Conv=0.94D-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 0.000364517 0.000475698 -0.000292592 2 6 -0.000123891 -0.000311878 0.000108272 3 1 0.000401525 -0.000142858 0.000804079 4 1 -0.000648379 0.000296460 0.000233909 5 6 -0.000607663 -0.000473644 -0.000373603 6 1 -0.000207181 0.000328635 -0.001033391 7 6 0.000120804 0.000096250 0.000411452 8 1 0.000128700 0.000597413 -0.000612042 9 1 -0.000116759 -0.000665793 -0.000441682 10 6 0.000667467 0.000123882 -0.000511043 11 1 -0.000353809 0.000777021 0.000673077 12 6 -0.000501132 0.000050357 -0.000093240 13 1 -0.000156130 -0.000695230 -0.000321495 14 1 -0.000945122 -0.000119028 0.000661653 15 1 0.000452010 -0.000118387 0.000489831 16 8 0.000687777 -0.001084426 0.000618142 17 8 0.002678903 0.000687543 0.000464392 18 1 -0.002216134 0.000166580 -0.000151386 19 8 -0.000808292 -0.000131515 -0.001321970 20 8 0.001182789 0.000142919 0.000687636 ------------------------------------------------------------------- Cartesian Forces: Max 0.002678903 RMS 0.000698270 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002211912 RMS 0.000564929 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= -2.62D-04 DEPred=-3.59D-04 R= 7.30D-01 TightC=F SS= 1.41D+00 RLast= 1.65D-01 DXNew= 7.4470D-01 4.9466D-01 Trust test= 7.30D-01 RLast= 1.65D-01 DXMaxT set to 4.95D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00263 0.00348 0.00382 0.00473 0.00500 Eigenvalues --- 0.00566 0.01189 0.03235 0.03647 0.04185 Eigenvalues --- 0.04716 0.04846 0.05231 0.05576 0.05679 Eigenvalues --- 0.05746 0.05830 0.07743 0.08054 0.08905 Eigenvalues --- 0.12623 0.15233 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16016 0.16046 0.16968 0.17299 Eigenvalues --- 0.19129 0.20091 0.22522 0.24722 0.26012 Eigenvalues --- 0.28956 0.29571 0.30214 0.30497 0.33808 Eigenvalues --- 0.33916 0.34124 0.34168 0.34201 0.34260 Eigenvalues --- 0.34295 0.34316 0.34366 0.34473 0.36576 Eigenvalues --- 0.37471 0.40979 0.54068 0.59749 RFO step: Lambda=-1.51828247D-04 EMin= 2.62765183D-03 Quartic linear search produced a step of -0.19589. Iteration 1 RMS(Cart)= 0.03020573 RMS(Int)= 0.00037560 Iteration 2 RMS(Cart)= 0.00051337 RMS(Int)= 0.00000517 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000517 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05662 0.00066 0.00043 0.00064 0.00107 2.05769 R2 2.05627 0.00091 0.00046 0.00113 0.00158 2.05785 R3 2.05426 0.00074 0.00040 0.00086 0.00126 2.05552 R4 2.86643 0.00078 -0.00001 0.00216 0.00215 2.86858 R5 2.06572 0.00100 0.00012 0.00208 0.00221 2.06792 R6 2.88618 -0.00017 -0.00100 0.00175 0.00076 2.88694 R7 2.69201 0.00015 0.00067 -0.00108 -0.00041 2.69160 R8 2.06147 0.00085 0.00044 0.00106 0.00150 2.06297 R9 2.05794 0.00081 0.00041 0.00099 0.00140 2.05934 R10 2.87096 -0.00016 -0.00071 0.00117 0.00046 2.87142 R11 2.05731 0.00099 0.00033 0.00157 0.00190 2.05921 R12 2.85304 0.00120 -0.00015 0.00352 0.00337 2.85641 R13 2.76981 0.00066 0.00163 -0.00192 -0.00029 2.76953 R14 2.05759 0.00075 0.00038 0.00094 0.00132 2.05891 R15 2.05325 0.00115 0.00063 0.00131 0.00193 2.05518 R16 2.05467 0.00066 0.00040 0.00068 0.00108 2.05575 R17 2.69606 -0.00093 0.00315 -0.00865 -0.00549 2.69057 R18 1.81371 0.00221 0.00094 0.00134 0.00228 1.81599 R19 2.45147 0.00137 0.00221 -0.00292 -0.00072 2.45075 A1 1.89292 -0.00003 0.00006 -0.00053 -0.00047 1.89245 A2 1.89688 -0.00003 0.00013 -0.00035 -0.00022 1.89666 A3 1.91651 -0.00009 -0.00062 0.00082 0.00021 1.91672 A4 1.88817 -0.00010 0.00044 -0.00131 -0.00087 1.88730 A5 1.94098 0.00007 0.00032 -0.00039 -0.00007 1.94091 A6 1.92737 0.00017 -0.00032 0.00170 0.00137 1.92875 A7 1.90694 -0.00002 0.00151 -0.00008 0.00144 1.90838 A8 1.99862 0.00055 -0.00013 0.00043 0.00031 1.99893 A9 1.82391 -0.00005 -0.00143 0.00052 -0.00090 1.82301 A10 1.87160 -0.00012 0.00097 -0.00152 -0.00055 1.87106 A11 1.87823 0.00061 0.00149 0.00326 0.00475 1.88298 A12 1.98090 -0.00093 -0.00225 -0.00230 -0.00454 1.97636 A13 1.86388 0.00064 0.00124 0.00253 0.00377 1.86764 A14 1.89873 0.00031 -0.00040 -0.00196 -0.00236 1.89637 A15 2.03119 -0.00169 -0.00286 -0.00042 -0.00328 2.02791 A16 1.86663 -0.00027 0.00078 -0.00070 0.00008 1.86671 A17 1.88512 0.00065 0.00122 0.00302 0.00424 1.88936 A18 1.91117 0.00045 0.00032 -0.00232 -0.00200 1.90917 A19 1.94701 0.00026 0.00051 -0.00301 -0.00252 1.94449 A20 2.01658 -0.00101 -0.00091 -0.00341 -0.00434 2.01225 A21 1.82032 -0.00002 -0.00084 0.00247 0.00164 1.82197 A22 1.93545 0.00009 0.00041 -0.00240 -0.00201 1.93344 A23 1.82832 0.00002 0.00092 0.00278 0.00371 1.83203 A24 1.90227 0.00079 -0.00001 0.00490 0.00490 1.90717 A25 1.92543 0.00023 0.00008 0.00108 0.00116 1.92660 A26 1.91409 0.00008 -0.00047 0.00113 0.00067 1.91476 A27 1.91946 0.00011 -0.00014 0.00101 0.00087 1.92033 A28 1.88787 -0.00020 0.00012 -0.00156 -0.00144 1.88642 A29 1.90890 -0.00010 0.00006 -0.00013 -0.00007 1.90883 A30 1.90772 -0.00013 0.00036 -0.00161 -0.00125 1.90647 A31 1.89230 -0.00103 -0.00414 0.00572 0.00158 1.89388 A32 1.76262 -0.00021 -0.00461 0.00893 0.00432 1.76693 A33 1.95594 0.00028 -0.00295 0.00730 0.00435 1.96029 D1 -1.19517 0.00012 0.00248 -0.00596 -0.00348 -1.19865 D2 0.90416 0.00032 0.00476 -0.00768 -0.00292 0.90124 D3 3.08215 -0.00054 0.00081 -0.00994 -0.00914 3.07301 D4 2.99280 0.00017 0.00260 -0.00558 -0.00298 2.98982 D5 -1.19106 0.00037 0.00488 -0.00731 -0.00243 -1.19348 D6 0.98693 -0.00050 0.00093 -0.00957 -0.00864 0.97829 D7 0.89635 0.00014 0.00205 -0.00481 -0.00276 0.89359 D8 2.99568 0.00034 0.00433 -0.00653 -0.00220 2.99348 D9 -1.10952 -0.00053 0.00038 -0.00879 -0.00841 -1.11793 D10 -1.18503 -0.00017 0.00660 -0.00080 0.00580 -1.17922 D11 3.08913 -0.00034 0.00525 -0.00032 0.00493 3.09406 D12 0.92111 0.00007 0.00726 0.00474 0.01200 0.93311 D13 0.93382 0.00008 0.00916 -0.00172 0.00743 0.94125 D14 -1.07521 -0.00010 0.00780 -0.00124 0.00656 -1.06865 D15 3.03996 0.00031 0.00981 0.00382 0.01363 3.05359 D16 3.00567 0.00020 0.01032 -0.00004 0.01028 3.01594 D17 0.99664 0.00003 0.00896 0.00044 0.00940 1.00605 D18 -1.17138 0.00043 0.01097 0.00550 0.01647 -1.15490 D19 3.00870 0.00017 0.00219 0.00700 0.00920 3.01789 D20 0.98276 -0.00005 0.00050 0.00538 0.00588 0.98864 D21 -1.08527 0.00025 -0.00035 0.00647 0.00611 -1.07916 D22 -0.92474 -0.00019 0.00098 -0.03833 -0.03735 -0.96209 D23 1.30685 -0.00072 0.00123 -0.04744 -0.04620 1.26065 D24 -2.88886 -0.00032 0.00013 -0.04155 -0.04142 -2.93028 D25 1.17003 0.00002 0.00161 -0.03302 -0.03141 1.13862 D26 -2.88156 -0.00051 0.00186 -0.04213 -0.04026 -2.92182 D27 -0.79409 -0.00011 0.00077 -0.03625 -0.03548 -0.82957 D28 -3.08637 0.00030 0.00339 -0.03343 -0.03004 -3.11641 D29 -0.85477 -0.00022 0.00365 -0.04254 -0.03889 -0.89366 D30 1.23270 0.00018 0.00255 -0.03665 -0.03411 1.19859 D31 0.93484 0.00007 0.00244 -0.00024 0.00220 0.93703 D32 -1.14282 0.00013 0.00254 0.00031 0.00284 -1.13998 D33 3.04195 0.00017 0.00247 0.00095 0.00342 3.04536 D34 -3.11101 -0.00036 0.00275 -0.00959 -0.00684 -3.11785 D35 1.09452 -0.00030 0.00284 -0.00904 -0.00620 1.08832 D36 -1.00391 -0.00026 0.00278 -0.00840 -0.00562 -1.00953 D37 -1.10712 0.00017 0.00409 -0.00473 -0.00064 -1.10776 D38 3.09841 0.00023 0.00418 -0.00418 0.00000 3.09841 D39 0.99999 0.00026 0.00412 -0.00354 0.00058 1.00057 D40 2.87730 0.00035 -0.00165 0.00356 0.00191 2.87921 D41 0.82942 0.00007 -0.00225 0.00469 0.00245 0.83187 D42 -1.24279 -0.00043 -0.00322 0.00360 0.00038 -1.24241 D43 -2.01083 0.00044 -0.00571 0.07667 0.07096 -1.93987 Item Value Threshold Converged? Maximum Force 0.002212 0.000450 NO RMS Force 0.000565 0.000300 NO Maximum Displacement 0.098156 0.001800 NO RMS Displacement 0.030380 0.001200 NO Predicted change in Energy=-9.450662D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.899614 2.694472 0.141300 2 6 0 -1.410184 1.855372 0.611290 3 1 0 -0.895104 1.615566 1.540289 4 1 0 -2.425830 2.158442 0.855788 5 6 0 -1.422558 0.666426 -0.332395 6 1 0 -2.074934 0.885738 -1.183156 7 6 0 -0.053800 0.290982 -0.897570 8 1 0 0.253481 1.104795 -1.557149 9 1 0 -0.165054 -0.597135 -1.519211 10 6 0 1.051191 0.059618 0.119441 11 1 0 1.173569 0.920203 0.776586 12 6 0 0.933302 -1.215646 0.922300 13 1 0 0.835342 -2.074208 0.258710 14 1 0 0.047223 -1.172375 1.551404 15 1 0 1.812563 -1.343315 1.550020 16 8 0 -2.025156 -0.380318 0.422542 17 8 0 -2.231610 -1.496467 -0.436971 18 1 0 -3.190438 -1.509537 -0.499914 19 8 0 2.278763 0.016217 -0.679985 20 8 0 3.345175 0.135849 0.048274 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088881 0.000000 3 H 1.766700 1.088969 0.000000 4 H 1.768376 1.087734 1.762492 0.000000 5 C 2.147284 1.517988 2.164721 2.155098 0.000000 6 H 2.531220 2.145255 3.056435 2.429032 1.094297 7 C 2.751621 2.561982 2.899219 3.491160 1.527703 8 H 2.596426 2.834303 3.342791 3.756479 2.121625 9 H 3.759196 3.479106 3.845719 4.283099 2.141596 10 C 3.278502 3.086263 2.868423 4.127583 2.586852 11 H 2.801734 2.752753 2.312181 3.807254 2.834452 12 C 4.388459 3.875540 3.426477 4.761582 3.265965 13 H 5.075842 4.539637 4.272156 5.376530 3.599804 14 H 4.223435 3.489284 2.942910 4.206449 3.014986 15 H 5.064003 4.636692 4.010802 5.541501 4.248358 16 O 3.286378 2.326398 2.551456 2.606443 1.424334 17 O 4.435379 3.606719 3.921805 3.881664 2.311625 18 H 4.830396 3.965690 4.381467 3.984549 2.808608 19 O 4.236702 4.319516 4.190581 5.392673 3.774038 20 O 4.957161 5.087946 4.732403 6.168262 4.812244 6 7 8 9 10 6 H 0.000000 7 C 2.126093 0.000000 8 H 2.368411 1.091676 0.000000 9 H 2.441206 1.089755 1.753048 0.000000 10 C 3.485955 1.519489 2.130654 2.143771 0.000000 11 H 3.794015 2.169137 2.515344 3.060214 1.089690 12 C 4.230631 2.560513 3.463275 2.747711 1.511549 13 H 4.394310 2.778791 3.707016 2.518638 2.149233 14 H 4.027058 2.854662 3.858905 3.131236 2.139224 15 H 5.248957 3.484958 4.251879 3.726651 2.143471 16 O 2.045396 2.465681 3.364064 2.697665 3.122391 17 O 2.501248 2.854817 3.767896 2.500139 3.675293 18 H 2.729196 3.638474 4.451186 3.320300 4.564786 19 O 4.468100 2.358748 2.460932 2.655699 1.465570 20 O 5.608594 3.531532 3.615911 3.913563 2.296353 11 12 13 14 15 11 H 0.000000 12 C 2.154255 0.000000 13 H 3.057628 1.089530 0.000000 14 H 2.499577 1.087557 1.762240 0.000000 15 H 2.475889 1.087856 1.776695 1.773597 0.000000 16 O 3.471102 3.114483 3.328446 2.489264 4.114201 17 O 4.348364 3.455886 3.197491 3.041669 4.508539 18 H 5.155352 4.371990 4.135368 3.847601 5.409240 19 O 2.039667 2.427976 2.708226 3.372182 2.653034 20 O 2.421058 2.899585 3.350805 3.853224 2.606159 16 17 18 19 20 16 O 0.000000 17 O 1.423789 0.000000 18 H 1.866533 0.960981 0.000000 19 O 4.460552 4.763479 5.680890 0.000000 20 O 5.408046 5.830990 6.761808 1.296884 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.900847 2.713089 0.082579 2 6 0 -1.415307 1.884668 0.567048 3 1 0 -0.907998 1.665927 1.505474 4 1 0 -2.432965 2.192951 0.796179 5 6 0 -1.419777 0.674792 -0.349722 6 1 0 -2.065030 0.874775 -1.210618 7 6 0 -0.046340 0.287013 -0.894862 8 1 0 0.266422 1.085847 -1.569993 9 1 0 -0.152381 -0.614886 -1.497274 10 6 0 1.050124 0.078815 0.136285 11 1 0 1.166994 0.953990 0.774903 12 6 0 0.925560 -1.178091 0.966617 13 1 0 0.833162 -2.051383 0.321715 14 1 0 0.034258 -1.120863 1.587170 15 1 0 1.799551 -1.291424 1.604369 16 8 0 -2.028638 -0.354830 0.423515 17 8 0 -2.227885 -1.490074 -0.412365 18 1 0 -3.186154 -1.504755 -0.483001 19 8 0 2.284330 0.017696 -0.651686 20 8 0 3.344621 0.153901 0.082574 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7280309 0.9008630 0.7918620 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 498.6861572464 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 = 498.6735834655 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.73D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-r032.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.002682 0.001920 -0.002618 Ang= 0.48 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) = -497.864931314 A.U. after 15 cycles NFock= 15 Conv=0.56D-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 0.000140617 0.000197519 -0.000166595 2 6 -0.000025424 -0.000221247 0.000038328 3 1 0.000265328 -0.000152413 0.000265839 4 1 -0.000282755 0.000079977 0.000080717 5 6 0.000347629 0.000145736 -0.000202321 6 1 -0.000103293 0.000142200 -0.000310607 7 6 0.000447945 0.000041584 -0.000258594 8 1 0.000000991 0.000250339 -0.000181791 9 1 0.000026441 -0.000274823 -0.000178454 10 6 0.000017170 0.000151945 0.000693561 11 1 0.000004933 0.000397997 0.000247877 12 6 0.000159287 0.000005299 0.000004002 13 1 -0.000132472 -0.000255168 -0.000090875 14 1 -0.000054715 -0.000050146 0.000110828 15 1 0.000345553 -0.000010953 0.000114918 16 8 -0.000528226 -0.000041630 0.000534069 17 8 0.001210230 -0.000318004 -0.000135833 18 1 -0.001205712 0.000072229 -0.000037181 19 8 -0.001625976 -0.000348394 -0.001812469 20 8 0.000992449 0.000187954 0.001284582 ------------------------------------------------------------------- Cartesian Forces: Max 0.001812469 RMS 0.000491605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001555764 RMS 0.000316035 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= -8.58D-05 DEPred=-9.45D-05 R= 9.08D-01 TightC=F SS= 1.41D+00 RLast= 1.40D-01 DXNew= 8.3192D-01 4.1954D-01 Trust test= 9.08D-01 RLast= 1.40D-01 DXMaxT set to 4.95D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00211 0.00376 0.00393 0.00458 0.00530 Eigenvalues --- 0.00566 0.01190 0.03325 0.03946 0.04253 Eigenvalues --- 0.04725 0.04872 0.05161 0.05571 0.05668 Eigenvalues --- 0.05735 0.05825 0.07733 0.07981 0.08873 Eigenvalues --- 0.12599 0.15420 0.16000 0.16000 0.16000 Eigenvalues --- 0.16004 0.16013 0.16126 0.17000 0.17401 Eigenvalues --- 0.19784 0.20748 0.23188 0.25721 0.27596 Eigenvalues --- 0.28904 0.29570 0.30036 0.30445 0.33786 Eigenvalues --- 0.33896 0.34155 0.34169 0.34207 0.34289 Eigenvalues --- 0.34308 0.34322 0.34359 0.34663 0.35766 Eigenvalues --- 0.37177 0.41020 0.52782 0.60718 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-1.71830151D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.90529 0.09471 Iteration 1 RMS(Cart)= 0.03201615 RMS(Int)= 0.00027010 Iteration 2 RMS(Cart)= 0.00039311 RMS(Int)= 0.00000068 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000068 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05769 0.00029 -0.00010 0.00101 0.00091 2.05860 R2 2.05785 0.00039 -0.00015 0.00147 0.00132 2.05917 R3 2.05552 0.00030 -0.00012 0.00112 0.00100 2.05652 R4 2.86858 0.00006 -0.00020 0.00086 0.00065 2.86923 R5 2.06792 0.00033 -0.00021 0.00164 0.00143 2.06935 R6 2.88694 0.00016 -0.00007 0.00066 0.00059 2.88753 R7 2.69160 0.00062 0.00004 0.00088 0.00092 2.69252 R8 2.06297 0.00030 -0.00014 0.00121 0.00107 2.06404 R9 2.05934 0.00032 -0.00013 0.00125 0.00111 2.06045 R10 2.87142 0.00015 -0.00004 0.00048 0.00044 2.87185 R11 2.05921 0.00046 -0.00018 0.00182 0.00164 2.06086 R12 2.85641 0.00032 -0.00032 0.00209 0.00177 2.85819 R13 2.76953 -0.00024 0.00003 -0.00115 -0.00112 2.76840 R14 2.05891 0.00027 -0.00013 0.00107 0.00095 2.05986 R15 2.05518 0.00011 -0.00018 0.00090 0.00072 2.05590 R16 2.05575 0.00035 -0.00010 0.00116 0.00106 2.05681 R17 2.69057 0.00030 0.00052 -0.00234 -0.00182 2.68875 R18 1.81599 0.00121 -0.00022 0.00259 0.00238 1.81837 R19 2.45075 0.00156 0.00007 0.00131 0.00138 2.45214 A1 1.89245 0.00006 0.00004 -0.00021 -0.00017 1.89228 A2 1.89666 0.00002 0.00002 0.00022 0.00024 1.89690 A3 1.91672 -0.00006 -0.00002 -0.00029 -0.00031 1.91641 A4 1.88730 0.00007 0.00008 0.00017 0.00025 1.88755 A5 1.94091 -0.00014 0.00001 -0.00094 -0.00093 1.93998 A6 1.92875 0.00006 -0.00013 0.00106 0.00093 1.92968 A7 1.90838 0.00022 -0.00014 0.00141 0.00127 1.90965 A8 1.99893 -0.00034 -0.00003 -0.00163 -0.00166 1.99726 A9 1.82301 -0.00019 0.00008 -0.00137 -0.00129 1.82172 A10 1.87106 -0.00005 0.00005 -0.00050 -0.00045 1.87061 A11 1.88298 -0.00009 -0.00045 0.00181 0.00136 1.88434 A12 1.97636 0.00045 0.00043 0.00057 0.00100 1.97735 A13 1.86764 -0.00006 -0.00036 -0.00017 -0.00052 1.86712 A14 1.89637 0.00006 0.00022 0.00056 0.00079 1.89716 A15 2.02791 -0.00003 0.00031 -0.00127 -0.00096 2.02695 A16 1.86671 0.00000 -0.00001 0.00004 0.00003 1.86674 A17 1.88936 -0.00005 -0.00040 0.00010 -0.00030 1.88906 A18 1.90917 0.00007 0.00019 0.00080 0.00099 1.91016 A19 1.94449 -0.00014 0.00024 -0.00053 -0.00029 1.94419 A20 2.01225 0.00075 0.00041 0.00133 0.00174 2.01398 A21 1.82197 -0.00059 -0.00016 -0.00332 -0.00347 1.81850 A22 1.93344 -0.00021 0.00019 0.00001 0.00020 1.93364 A23 1.83203 0.00025 -0.00035 0.00208 0.00173 1.83376 A24 1.90717 -0.00012 -0.00046 0.00037 -0.00010 1.90707 A25 1.92660 0.00013 -0.00011 0.00117 0.00106 1.92766 A26 1.91476 0.00010 -0.00006 0.00086 0.00080 1.91556 A27 1.92033 -0.00015 -0.00008 -0.00049 -0.00057 1.91976 A28 1.88642 -0.00011 0.00014 -0.00106 -0.00092 1.88550 A29 1.90883 0.00000 0.00001 -0.00002 -0.00001 1.90882 A30 1.90647 0.00002 0.00012 -0.00049 -0.00037 1.90610 A31 1.89388 0.00003 -0.00015 0.00113 0.00098 1.89485 A32 1.76693 -0.00018 -0.00041 0.00132 0.00092 1.76785 A33 1.96029 -0.00124 -0.00041 -0.00223 -0.00264 1.95764 D1 -1.19865 0.00000 0.00033 0.00213 0.00246 -1.19619 D2 0.90124 -0.00012 0.00028 0.00142 0.00169 0.90293 D3 3.07301 0.00010 0.00087 0.00011 0.00098 3.07399 D4 2.98982 0.00005 0.00028 0.00319 0.00347 2.99329 D5 -1.19348 -0.00007 0.00023 0.00248 0.00270 -1.19078 D6 0.97829 0.00016 0.00082 0.00117 0.00199 0.98028 D7 0.89359 0.00002 0.00026 0.00289 0.00315 0.89674 D8 2.99348 -0.00010 0.00021 0.00218 0.00239 2.99586 D9 -1.11793 0.00013 0.00080 0.00087 0.00167 -1.11626 D10 -1.17922 -0.00013 -0.00055 -0.03216 -0.03271 -1.21194 D11 3.09406 -0.00012 -0.00047 -0.03240 -0.03287 3.06120 D12 0.93311 -0.00025 -0.00114 -0.03299 -0.03413 0.89899 D13 0.94125 -0.00009 -0.00070 -0.03178 -0.03249 0.90876 D14 -1.06865 -0.00009 -0.00062 -0.03202 -0.03264 -1.10129 D15 3.05359 -0.00022 -0.00129 -0.03261 -0.03390 3.01969 D16 3.01594 0.00004 -0.00097 -0.02954 -0.03051 2.98543 D17 1.00605 0.00004 -0.00089 -0.02977 -0.03066 0.97538 D18 -1.15490 -0.00009 -0.00156 -0.03037 -0.03193 -1.18683 D19 3.01789 0.00012 -0.00087 0.00395 0.00308 3.02097 D20 0.98864 0.00000 -0.00056 0.00220 0.00165 0.99029 D21 -1.07916 -0.00015 -0.00058 0.00128 0.00070 -1.07846 D22 -0.96209 -0.00003 0.00354 -0.01783 -0.01429 -0.97638 D23 1.26065 0.00019 0.00438 -0.01716 -0.01278 1.24787 D24 -2.93028 0.00006 0.00392 -0.01825 -0.01432 -2.94460 D25 1.13862 -0.00016 0.00298 -0.01882 -0.01585 1.12277 D26 -2.92182 0.00006 0.00381 -0.01815 -0.01434 -2.93616 D27 -0.82957 -0.00007 0.00336 -0.01924 -0.01588 -0.84545 D28 -3.11641 -0.00015 0.00285 -0.01829 -0.01544 -3.13185 D29 -0.89366 0.00008 0.00368 -0.01762 -0.01394 -0.90760 D30 1.19859 -0.00006 0.00323 -0.01871 -0.01548 1.18311 D31 0.93703 -0.00024 -0.00021 -0.01033 -0.01053 0.92650 D32 -1.13998 -0.00026 -0.00027 -0.01028 -0.01055 -1.15053 D33 3.04536 -0.00025 -0.00032 -0.00991 -0.01023 3.03513 D34 -3.11785 0.00001 0.00065 -0.00994 -0.00929 -3.12715 D35 1.08832 0.00000 0.00059 -0.00989 -0.00930 1.07901 D36 -1.00953 0.00000 0.00053 -0.00952 -0.00899 -1.01852 D37 -1.10776 0.00012 0.00006 -0.00720 -0.00714 -1.11490 D38 3.09841 0.00010 0.00000 -0.00715 -0.00715 3.09126 D39 1.00057 0.00011 -0.00005 -0.00678 -0.00684 0.99373 D40 2.87921 -0.00027 -0.00018 0.00036 0.00018 2.87939 D41 0.83187 0.00004 -0.00023 0.00151 0.00127 0.83315 D42 -1.24241 0.00021 -0.00004 0.00017 0.00014 -1.24227 D43 -1.93987 0.00004 -0.00672 0.03943 0.03271 -1.90716 Item Value Threshold Converged? Maximum Force 0.001556 0.000450 NO RMS Force 0.000316 0.000300 NO Maximum Displacement 0.119353 0.001800 NO RMS Displacement 0.032031 0.001200 NO Predicted change in Energy=-2.938289D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.883739 2.674051 0.174331 2 6 0 -1.402350 1.831270 0.629827 3 1 0 -0.888790 1.570074 1.554708 4 1 0 -2.415619 2.139430 0.880118 5 6 0 -1.424405 0.658752 -0.334564 6 1 0 -2.072306 0.898426 -1.184224 7 6 0 -0.056840 0.281418 -0.902209 8 1 0 0.243959 1.089201 -1.573029 9 1 0 -0.167183 -0.614877 -1.513218 10 6 0 1.053668 0.068011 0.113063 11 1 0 1.184819 0.944038 0.749218 12 6 0 0.937402 -1.188450 0.946975 13 1 0 0.821203 -2.061928 0.305336 14 1 0 0.061803 -1.123653 1.589421 15 1 0 1.826008 -1.309306 1.563760 16 8 0 -2.038424 -0.394425 0.402944 17 8 0 -2.251463 -1.495926 -0.472123 18 1 0 -3.209289 -1.481762 -0.563073 19 8 0 2.272494 -0.000391 -0.696837 20 8 0 3.345378 0.130725 0.021168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089364 0.000000 3 H 1.767550 1.089666 0.000000 4 H 1.769353 1.088266 1.763645 0.000000 5 C 2.147725 1.518333 2.164889 2.156470 0.000000 6 H 2.532036 2.147049 3.058361 2.432995 1.095053 7 C 2.750889 2.561166 2.896415 3.491810 1.528017 8 H 2.614712 2.848433 3.361116 3.767528 2.121914 9 H 3.765411 3.478780 3.834957 4.285992 2.142886 10 C 3.247882 3.067270 2.847398 4.112797 2.586540 11 H 2.757240 2.737678 2.310972 3.795952 2.839723 12 C 4.339636 3.833240 3.363595 4.724617 3.260771 13 H 5.035225 4.495161 4.204337 5.334679 3.585293 14 H 4.161620 3.434550 2.856746 4.157937 3.014548 15 H 5.014018 4.599754 3.957403 5.509314 4.247596 16 O 3.286504 2.325894 2.550975 2.605838 1.424823 17 O 4.435908 3.606317 3.919858 3.882180 2.312052 18 H 4.818997 3.957805 4.379888 3.978159 2.796396 19 O 4.227692 4.315031 4.186829 5.389250 3.772635 20 O 4.937347 5.079689 4.727754 6.161313 4.812088 6 7 8 9 10 6 H 0.000000 7 C 2.126579 0.000000 8 H 2.356406 1.092242 0.000000 9 H 2.455161 1.090345 1.753994 0.000000 10 C 3.484861 1.519719 2.131048 2.145135 0.000000 11 H 3.788027 2.169791 2.509805 3.062147 1.090558 12 C 4.237382 2.562910 3.466839 2.757108 1.512488 13 H 4.399418 2.778560 3.713634 2.525471 2.151197 14 H 4.041823 2.862957 3.864064 3.152405 2.140909 15 H 5.255697 3.486620 4.253840 3.731331 2.144302 16 O 2.047368 2.467157 3.363761 2.687344 3.139890 17 O 2.504418 2.856624 3.757926 2.490853 3.703003 18 H 2.709955 3.627913 4.422079 3.302828 4.586039 19 O 4.463486 2.355289 2.463712 2.645013 1.464976 20 O 5.603003 3.528515 3.616482 3.904914 2.294410 11 12 13 14 15 11 H 0.000000 12 C 2.155882 0.000000 13 H 3.060242 1.090031 0.000000 14 H 2.498490 1.087938 1.762363 0.000000 15 H 2.480355 1.088416 1.777556 1.774132 0.000000 16 O 3.507233 3.127616 3.311731 2.520011 4.137431 17 O 4.387840 3.503890 3.219639 3.120858 4.561295 18 H 5.187948 4.422818 4.163603 3.932114 5.468763 19 O 2.041092 2.428183 2.713029 3.372810 2.650076 20 O 2.420651 2.897532 3.355584 3.848993 2.600340 16 17 18 19 20 16 O 0.000000 17 O 1.422826 0.000000 18 H 1.867195 0.962238 0.000000 19 O 4.466407 4.770042 5.679990 0.000000 20 O 5.422810 5.849270 6.775331 1.297615 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.871163 2.702821 0.071807 2 6 0 -1.396456 1.881823 0.558369 3 1 0 -0.890713 1.657782 1.497199 4 1 0 -2.410284 2.203959 0.787945 5 6 0 -1.416165 0.669949 -0.356130 6 1 0 -2.056880 0.876141 -1.219906 7 6 0 -0.046014 0.264072 -0.897226 8 1 0 0.262907 1.041869 -1.599074 9 1 0 -0.155482 -0.656665 -1.470909 10 6 0 1.056188 0.089366 0.134363 11 1 0 1.186198 0.990832 0.734175 12 6 0 0.928806 -1.130547 1.019353 13 1 0 0.813798 -2.029753 0.414066 14 1 0 0.048807 -1.035607 1.651963 15 1 0 1.812394 -1.228691 1.647278 16 8 0 -2.039765 -0.349068 0.420302 17 8 0 -2.250818 -1.485534 -0.409358 18 1 0 -3.207890 -1.471661 -0.507968 19 8 0 2.280611 -0.017473 -0.662837 20 8 0 3.348741 0.139700 0.057023 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7402063 0.8949993 0.7925501 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 498.5069257864 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 = 498.4943214009 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.69D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-r032.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999960 0.008640 -0.000817 0.002140 Ang= 1.02 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) = -497.864959706 A.U. after 15 cycles NFock= 15 Conv=0.64D-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 -0.000015798 0.000026998 -0.000008591 2 6 -0.000128942 0.000011826 0.000033911 3 1 -0.000029462 -0.000035023 -0.000102533 4 1 0.000050821 -0.000035478 -0.000041262 5 6 0.000358887 0.000315865 -0.000144187 6 1 -0.000037926 -0.000033204 0.000170440 7 6 0.000071256 0.000117762 -0.000079135 8 1 0.000024541 -0.000038944 0.000083385 9 1 0.000018906 0.000087229 0.000075226 10 6 -0.000234324 -0.000099673 0.000338821 11 1 0.000092669 -0.000135831 -0.000166508 12 6 0.000057726 0.000130051 -0.000154099 13 1 -0.000079239 0.000073089 0.000050634 14 1 -0.000001280 -0.000018462 -0.000017764 15 1 0.000005867 0.000085686 -0.000057966 16 8 -0.000048492 0.000195916 0.000421989 17 8 -0.000104338 -0.000507088 -0.000375816 18 1 -0.000059572 -0.000057513 0.000043984 19 8 -0.000829258 -0.000223148 -0.000767161 20 8 0.000887957 0.000139941 0.000696633 ------------------------------------------------------------------- Cartesian Forces: Max 0.000887957 RMS 0.000255805 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001134917 RMS 0.000161590 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= -2.84D-05 DEPred=-2.94D-05 R= 9.66D-01 TightC=F SS= 1.41D+00 RLast= 1.16D-01 DXNew= 8.3192D-01 3.4688D-01 Trust test= 9.66D-01 RLast= 1.16D-01 DXMaxT set to 4.95D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00151 0.00378 0.00403 0.00515 0.00564 Eigenvalues --- 0.00582 0.01199 0.03401 0.03933 0.04282 Eigenvalues --- 0.04747 0.04878 0.05180 0.05577 0.05670 Eigenvalues --- 0.05731 0.05819 0.07793 0.08030 0.08875 Eigenvalues --- 0.12602 0.15422 0.15975 0.16000 0.16000 Eigenvalues --- 0.16000 0.16046 0.16182 0.17059 0.17443 Eigenvalues --- 0.19698 0.21222 0.23106 0.25545 0.27135 Eigenvalues --- 0.28966 0.29757 0.30466 0.31620 0.33799 Eigenvalues --- 0.33909 0.34106 0.34168 0.34220 0.34278 Eigenvalues --- 0.34292 0.34316 0.34432 0.35000 0.37579 Eigenvalues --- 0.37917 0.41207 0.52298 0.59728 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-4.52587560D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.99753 0.06568 -0.06321 Iteration 1 RMS(Cart)= 0.01599674 RMS(Int)= 0.00009028 Iteration 2 RMS(Cart)= 0.00012309 RMS(Int)= 0.00000040 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000040 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05860 0.00002 0.00007 0.00028 0.00034 2.05894 R2 2.05917 -0.00009 0.00010 0.00009 0.00018 2.05936 R3 2.05652 -0.00007 0.00008 0.00007 0.00015 2.05668 R4 2.86923 -0.00010 0.00013 -0.00017 -0.00003 2.86920 R5 2.06935 -0.00012 0.00014 0.00005 0.00019 2.06954 R6 2.88753 -0.00002 0.00005 0.00017 0.00022 2.88775 R7 2.69252 0.00041 -0.00003 0.00120 0.00118 2.69370 R8 2.06404 -0.00007 0.00009 0.00007 0.00016 2.06420 R9 2.06045 -0.00012 0.00009 -0.00003 0.00006 2.06051 R10 2.87185 -0.00012 0.00003 -0.00018 -0.00015 2.87170 R11 2.06086 -0.00020 0.00012 -0.00009 0.00003 2.06088 R12 2.85819 -0.00032 0.00021 -0.00049 -0.00028 2.85790 R13 2.76840 0.00009 -0.00002 -0.00018 -0.00019 2.76821 R14 2.05986 -0.00008 0.00008 0.00002 0.00010 2.05996 R15 2.05590 -0.00001 0.00012 0.00011 0.00023 2.05613 R16 2.05681 -0.00004 0.00007 0.00017 0.00024 2.05705 R17 2.68875 0.00067 -0.00034 0.00110 0.00076 2.68951 R18 1.81837 0.00006 0.00014 0.00071 0.00085 1.81922 R19 2.45214 0.00113 -0.00005 0.00202 0.00197 2.45411 A1 1.89228 0.00003 -0.00003 0.00021 0.00018 1.89246 A2 1.89690 0.00000 -0.00001 0.00007 0.00005 1.89696 A3 1.91641 0.00004 0.00001 0.00018 0.00020 1.91661 A4 1.88755 0.00005 -0.00006 0.00032 0.00026 1.88782 A5 1.93998 -0.00008 0.00000 -0.00079 -0.00079 1.93919 A6 1.92968 -0.00004 0.00008 0.00003 0.00011 1.92979 A7 1.90965 -0.00011 0.00009 -0.00043 -0.00034 1.90930 A8 1.99726 0.00015 0.00002 0.00039 0.00041 1.99768 A9 1.82172 0.00000 -0.00005 -0.00032 -0.00038 1.82135 A10 1.87061 0.00006 -0.00003 0.00065 0.00061 1.87122 A11 1.88434 -0.00001 0.00030 -0.00055 -0.00025 1.88408 A12 1.97735 -0.00010 -0.00029 0.00016 -0.00013 1.97723 A13 1.86712 0.00009 0.00024 0.00114 0.00138 1.86850 A14 1.89716 -0.00006 -0.00015 -0.00083 -0.00098 1.89617 A15 2.02695 0.00000 -0.00021 -0.00007 -0.00028 2.02667 A16 1.86674 0.00001 0.00001 0.00024 0.00025 1.86699 A17 1.88906 -0.00003 0.00027 0.00018 0.00045 1.88951 A18 1.91016 -0.00001 -0.00013 -0.00058 -0.00071 1.90945 A19 1.94419 0.00003 -0.00016 0.00052 0.00036 1.94455 A20 2.01398 -0.00002 -0.00028 0.00070 0.00042 2.01440 A21 1.81850 0.00004 0.00011 -0.00092 -0.00080 1.81769 A22 1.93364 0.00001 -0.00013 0.00017 0.00004 1.93367 A23 1.83376 -0.00003 0.00023 -0.00009 0.00014 1.83390 A24 1.90707 -0.00004 0.00031 -0.00056 -0.00025 1.90683 A25 1.92766 0.00002 0.00007 0.00044 0.00051 1.92816 A26 1.91556 0.00003 0.00004 0.00032 0.00037 1.91592 A27 1.91976 -0.00013 0.00006 -0.00088 -0.00082 1.91894 A28 1.88550 -0.00004 -0.00009 -0.00059 -0.00068 1.88482 A29 1.90882 0.00007 0.00000 0.00056 0.00055 1.90937 A30 1.90610 0.00005 -0.00008 0.00016 0.00008 1.90618 A31 1.89485 0.00030 0.00010 0.00160 0.00170 1.89656 A32 1.76785 0.00003 0.00027 0.00059 0.00086 1.76871 A33 1.95764 -0.00022 0.00028 -0.00156 -0.00128 1.95636 D1 -1.19619 -0.00004 -0.00023 0.00087 0.00064 -1.19554 D2 0.90293 0.00005 -0.00019 0.00165 0.00146 0.90439 D3 3.07399 0.00002 -0.00058 0.00186 0.00128 3.07527 D4 2.99329 -0.00005 -0.00020 0.00099 0.00079 2.99408 D5 -1.19078 0.00004 -0.00016 0.00177 0.00161 -1.18917 D6 0.98028 0.00001 -0.00055 0.00198 0.00143 0.98171 D7 0.89674 -0.00004 -0.00018 0.00109 0.00091 0.89765 D8 2.99586 0.00005 -0.00015 0.00187 0.00172 2.99759 D9 -1.11626 0.00002 -0.00054 0.00208 0.00155 -1.11472 D10 -1.21194 0.00003 0.00045 -0.00609 -0.00564 -1.21758 D11 3.06120 -0.00001 0.00039 -0.00655 -0.00615 3.05505 D12 0.89899 0.00006 0.00084 -0.00504 -0.00419 0.89479 D13 0.90876 0.00002 0.00055 -0.00592 -0.00537 0.90339 D14 -1.10129 -0.00001 0.00050 -0.00638 -0.00588 -1.10717 D15 3.01969 0.00006 0.00095 -0.00487 -0.00392 3.01576 D16 2.98543 -0.00001 0.00072 -0.00608 -0.00535 2.98008 D17 0.97538 -0.00004 0.00067 -0.00654 -0.00586 0.96952 D18 -1.18683 0.00003 0.00112 -0.00503 -0.00391 -1.19074 D19 3.02097 -0.00011 0.00057 -0.00192 -0.00134 3.01963 D20 0.99029 0.00002 0.00037 -0.00102 -0.00066 0.98963 D21 -1.07846 0.00001 0.00038 -0.00156 -0.00117 -1.07963 D22 -0.97638 -0.00013 -0.00233 -0.01961 -0.02194 -0.99832 D23 1.24787 -0.00011 -0.00289 -0.01832 -0.02120 1.22666 D24 -2.94460 -0.00014 -0.00258 -0.01925 -0.02183 -2.96644 D25 1.12277 -0.00003 -0.00195 -0.01804 -0.01999 1.10278 D26 -2.93616 -0.00001 -0.00251 -0.01674 -0.01925 -2.95542 D27 -0.84545 -0.00003 -0.00220 -0.01768 -0.01988 -0.86533 D28 -3.13185 -0.00003 -0.00186 -0.01797 -0.01983 3.13150 D29 -0.90760 -0.00001 -0.00242 -0.01667 -0.01910 -0.92670 D30 1.18311 -0.00004 -0.00212 -0.01760 -0.01972 1.16339 D31 0.92650 -0.00003 0.00016 -0.00669 -0.00652 0.91997 D32 -1.15053 -0.00002 0.00021 -0.00644 -0.00623 -1.15676 D33 3.03513 -0.00001 0.00024 -0.00628 -0.00604 3.02908 D34 -3.12715 0.00000 -0.00041 -0.00522 -0.00563 -3.13278 D35 1.07901 0.00002 -0.00037 -0.00497 -0.00534 1.07367 D36 -1.01852 0.00002 -0.00033 -0.00482 -0.00515 -1.02367 D37 -1.11490 -0.00005 -0.00002 -0.00557 -0.00559 -1.12049 D38 3.09126 -0.00003 0.00002 -0.00531 -0.00529 3.08597 D39 0.99373 -0.00003 0.00005 -0.00516 -0.00511 0.98862 D40 2.87939 0.00001 0.00012 -0.00138 -0.00126 2.87813 D41 0.83315 -0.00003 0.00015 -0.00153 -0.00137 0.83177 D42 -1.24227 -0.00001 0.00002 -0.00139 -0.00137 -1.24364 D43 -1.90716 -0.00013 0.00440 -0.01469 -0.01028 -1.91745 Item Value Threshold Converged? Maximum Force 0.001135 0.000450 NO RMS Force 0.000162 0.000300 YES Maximum Displacement 0.065136 0.001800 NO RMS Displacement 0.016008 0.001200 NO Predicted change in Energy=-9.066959D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.887152 2.670092 0.189363 2 6 0 -1.403358 1.821942 0.638009 3 1 0 -0.888448 1.553826 1.560271 4 1 0 -2.417409 2.125212 0.891436 5 6 0 -1.422540 0.657312 -0.335928 6 1 0 -2.070997 0.902778 -1.183638 7 6 0 -0.054013 0.286595 -0.905918 8 1 0 0.244622 1.096835 -1.574875 9 1 0 -0.162620 -0.608570 -1.518947 10 6 0 1.057321 0.072257 0.108133 11 1 0 1.201037 0.953935 0.733703 12 6 0 0.930429 -1.173145 0.956683 13 1 0 0.795939 -2.052120 0.326127 14 1 0 0.061417 -1.089184 1.606020 15 1 0 1.822899 -1.299166 1.567044 16 8 0 -2.035339 -0.403165 0.393290 17 8 0 -2.248604 -1.499085 -0.489349 18 1 0 -3.207700 -1.491596 -0.572123 19 8 0 2.271822 -0.019470 -0.705768 20 8 0 3.349020 0.109398 0.008060 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089546 0.000000 3 H 1.767891 1.089764 0.000000 4 H 1.769600 1.088346 1.763957 0.000000 5 C 2.147988 1.518317 2.164385 2.156598 0.000000 6 H 2.531802 2.146859 3.057993 2.433163 1.095154 7 C 2.752239 2.561588 2.895556 3.492368 1.528131 8 H 2.620798 2.852801 3.364792 3.771824 2.123111 9 H 3.767345 3.478401 3.832018 4.285741 2.142285 10 C 3.245970 3.065471 2.844252 4.111197 2.586347 11 H 2.757178 2.746901 2.325732 3.806562 2.848728 12 C 4.320052 3.810336 3.333017 4.700152 3.249289 13 H 5.015056 4.465707 4.166908 5.300498 3.563844 14 H 4.127815 3.399598 2.808886 4.121596 3.003921 15 H 4.999739 4.584011 3.935863 5.492087 4.240517 16 O 3.287070 2.326025 2.550886 2.605152 1.425445 17 O 4.438044 3.607575 3.920616 3.882085 2.314296 18 H 4.825396 3.962272 4.381852 3.980937 2.803638 19 O 4.244304 4.324752 4.194937 5.398111 3.774006 20 O 4.953299 5.090652 4.738340 6.172160 4.815218 6 7 8 9 10 6 H 0.000000 7 C 2.127213 0.000000 8 H 2.356441 1.092325 0.000000 9 H 2.457337 1.090375 1.754246 0.000000 10 C 3.484941 1.519640 2.131373 2.144567 0.000000 11 H 3.792759 2.169989 2.502935 3.061929 1.090573 12 C 4.230719 2.563055 3.468706 2.764461 1.512338 13 H 4.385217 2.776678 3.719365 2.531199 2.151470 14 H 4.036991 2.866344 3.863979 3.169637 2.141130 15 H 5.251404 3.486113 4.254813 3.733972 2.143673 16 O 2.047794 2.467663 3.364802 2.684383 3.141956 17 O 2.506496 2.859792 3.759433 2.490867 3.708806 18 H 2.720122 3.635810 4.429899 3.308885 4.593342 19 O 4.465308 2.354409 2.472048 2.633402 1.464875 20 O 5.605906 3.528086 3.621878 3.896004 2.294183 11 12 13 14 15 11 H 0.000000 12 C 2.155787 0.000000 13 H 3.060489 1.090086 0.000000 14 H 2.496799 1.088057 1.762071 0.000000 15 H 2.481458 1.088543 1.778050 1.774382 0.000000 16 O 3.525866 3.115455 3.277147 2.517483 4.131164 17 O 4.406040 3.507634 3.200014 3.145598 4.565727 18 H 5.207952 4.422982 4.141275 3.948844 5.469917 19 O 2.041121 2.427765 2.715640 3.372616 2.646663 20 O 2.419428 2.897307 3.360291 3.846870 2.596830 16 17 18 19 20 16 O 0.000000 17 O 1.423226 0.000000 18 H 1.868457 0.962690 0.000000 19 O 4.461702 4.761339 5.675400 0.000000 20 O 5.422402 5.845343 6.774243 1.298659 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.880531 2.702918 0.063679 2 6 0 -1.402210 1.880094 0.551451 3 1 0 -0.895316 1.659202 1.490520 4 1 0 -2.417583 2.197925 0.780574 5 6 0 -1.416172 0.666593 -0.360966 6 1 0 -2.057256 0.868972 -1.225499 7 6 0 -0.043944 0.264359 -0.899841 8 1 0 0.261855 1.038301 -1.607425 9 1 0 -0.149623 -0.661174 -1.466533 10 6 0 1.058736 0.100849 0.132954 11 1 0 1.199392 1.013500 0.713155 12 6 0 0.922263 -1.098673 1.043825 13 1 0 0.790878 -2.008900 0.458580 14 1 0 0.048257 -0.979602 1.680854 15 1 0 1.809523 -1.194510 1.667131 16 8 0 -2.037165 -0.353558 0.417207 17 8 0 -2.245783 -1.493357 -0.409175 18 1 0 -3.204164 -1.488432 -0.500021 19 8 0 2.279521 -0.035133 -0.665202 20 8 0 3.351242 0.128605 0.049726 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7405911 0.8941538 0.7938026 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 498.5280930140 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 = 498.5154667408 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.67D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-r032.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 0.004482 0.000320 -0.000223 Ang= 0.52 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) = -497.864970478 A.U. after 14 cycles NFock= 14 Conv=0.94D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000059931 -0.000080538 0.000028190 2 6 -0.000027158 -0.000014906 0.000080984 3 1 -0.000025153 0.000042457 -0.000115822 4 1 0.000111482 -0.000056042 -0.000051115 5 6 0.000032493 0.000099285 -0.000320873 6 1 0.000050568 -0.000113259 0.000202743 7 6 -0.000113821 0.000079249 0.000039481 8 1 -0.000040073 -0.000091652 0.000119035 9 1 0.000044395 0.000078015 0.000059404 10 6 -0.000220899 -0.000124242 0.000142686 11 1 0.000023186 -0.000122616 -0.000157699 12 6 0.000056156 0.000026349 -0.000018188 13 1 -0.000045937 0.000114644 0.000082314 14 1 0.000084652 -0.000041127 -0.000057646 15 1 -0.000074098 0.000067874 -0.000087550 16 8 -0.000129551 0.000270444 0.000341051 17 8 -0.000254820 -0.000261303 -0.000461443 18 1 0.000419081 0.000130526 0.000155564 19 8 -0.000050779 -0.000053348 -0.000057955 20 8 0.000220207 0.000050189 0.000076839 ------------------------------------------------------------------- Cartesian Forces: Max 0.000461443 RMS 0.000146939 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000503408 RMS 0.000106565 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= -1.08D-05 DEPred=-9.07D-06 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 6.64D-02 DXNew= 8.3192D-01 1.9912D-01 Trust test= 1.19D+00 RLast= 6.64D-02 DXMaxT set to 4.95D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00110 0.00366 0.00404 0.00518 0.00537 Eigenvalues --- 0.00576 0.01199 0.03400 0.03929 0.04260 Eigenvalues --- 0.04737 0.04879 0.05323 0.05582 0.05674 Eigenvalues --- 0.05729 0.05818 0.07772 0.08034 0.08864 Eigenvalues --- 0.12610 0.15762 0.15928 0.16000 0.16000 Eigenvalues --- 0.16018 0.16082 0.16238 0.17070 0.17390 Eigenvalues --- 0.19692 0.21212 0.24794 0.25508 0.28575 Eigenvalues --- 0.29268 0.29766 0.30446 0.31268 0.33816 Eigenvalues --- 0.33939 0.34164 0.34202 0.34220 0.34290 Eigenvalues --- 0.34314 0.34339 0.34573 0.35541 0.37322 Eigenvalues --- 0.37623 0.43283 0.56302 0.61072 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-2.00836544D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.24170 -0.22245 -0.01059 -0.00865 Iteration 1 RMS(Cart)= 0.01296842 RMS(Int)= 0.00006081 Iteration 2 RMS(Cart)= 0.00007936 RMS(Int)= 0.00000015 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05894 -0.00010 0.00011 -0.00017 -0.00006 2.05888 R2 2.05936 -0.00012 0.00008 -0.00020 -0.00012 2.05924 R3 2.05668 -0.00013 0.00007 -0.00027 -0.00020 2.05648 R4 2.86920 -0.00012 0.00002 -0.00024 -0.00022 2.86898 R5 2.06954 -0.00021 0.00009 -0.00049 -0.00039 2.06915 R6 2.88775 -0.00016 0.00007 -0.00035 -0.00028 2.88747 R7 2.69370 -0.00010 0.00030 -0.00006 0.00024 2.69394 R8 2.06420 -0.00015 0.00007 -0.00033 -0.00026 2.06393 R9 2.06051 -0.00010 0.00005 -0.00017 -0.00012 2.06039 R10 2.87170 -0.00005 -0.00002 0.00004 0.00001 2.87172 R11 2.06088 -0.00019 0.00005 -0.00040 -0.00034 2.06054 R12 2.85790 -0.00018 -0.00001 -0.00035 -0.00035 2.85755 R13 2.76821 0.00013 -0.00007 0.00039 0.00032 2.76854 R14 2.05996 -0.00013 0.00005 -0.00029 -0.00023 2.05973 R15 2.05613 -0.00010 0.00009 -0.00021 -0.00013 2.05600 R16 2.05705 -0.00012 0.00009 -0.00022 -0.00013 2.05692 R17 2.68951 0.00027 0.00010 0.00073 0.00083 2.69034 R18 1.81922 -0.00043 0.00027 -0.00054 -0.00027 1.81895 R19 2.45411 0.00023 0.00050 0.00074 0.00124 2.45535 A1 1.89246 0.00000 0.00004 -0.00007 -0.00003 1.89243 A2 1.89696 0.00002 0.00002 -0.00001 0.00000 1.89696 A3 1.91661 -0.00001 0.00004 -0.00015 -0.00011 1.91650 A4 1.88782 0.00003 0.00006 0.00030 0.00036 1.88818 A5 1.93919 0.00002 -0.00021 0.00006 -0.00015 1.93904 A6 1.92979 -0.00004 0.00006 -0.00013 -0.00007 1.92972 A7 1.90930 -0.00001 -0.00005 0.00042 0.00037 1.90967 A8 1.99768 0.00003 0.00007 0.00033 0.00040 1.99808 A9 1.82135 0.00005 -0.00012 0.00012 -0.00001 1.82134 A10 1.87122 0.00005 0.00013 0.00065 0.00078 1.87200 A11 1.88408 -0.00004 0.00001 -0.00105 -0.00104 1.88304 A12 1.97723 -0.00008 -0.00005 -0.00055 -0.00060 1.97662 A13 1.86850 -0.00002 0.00036 0.00003 0.00039 1.86889 A14 1.89617 -0.00002 -0.00024 -0.00008 -0.00032 1.89585 A15 2.02667 0.00011 -0.00011 0.00065 0.00053 2.02721 A16 1.86699 0.00002 0.00006 0.00001 0.00007 1.86706 A17 1.88951 -0.00004 0.00014 -0.00022 -0.00008 1.88943 A18 1.90945 -0.00005 -0.00017 -0.00042 -0.00059 1.90886 A19 1.94455 -0.00005 0.00006 -0.00037 -0.00031 1.94425 A20 2.01440 0.00008 0.00010 0.00100 0.00110 2.01550 A21 1.81769 0.00002 -0.00025 -0.00004 -0.00029 1.81740 A22 1.93367 0.00000 0.00000 0.00005 0.00005 1.93372 A23 1.83390 -0.00002 0.00010 -0.00068 -0.00058 1.83331 A24 1.90683 -0.00005 -0.00002 -0.00013 -0.00015 1.90668 A25 1.92816 0.00001 0.00015 0.00026 0.00041 1.92858 A26 1.91592 0.00005 0.00011 0.00050 0.00060 1.91653 A27 1.91894 -0.00009 -0.00020 -0.00068 -0.00088 1.91806 A28 1.88482 -0.00004 -0.00019 -0.00052 -0.00072 1.88411 A29 1.90937 0.00005 0.00013 0.00043 0.00057 1.90994 A30 1.90618 0.00002 0.00000 0.00002 0.00002 1.90620 A31 1.89656 -0.00050 0.00044 -0.00188 -0.00143 1.89512 A32 1.76871 -0.00033 0.00026 -0.00193 -0.00167 1.76704 A33 1.95636 0.00013 -0.00032 0.00053 0.00021 1.95657 D1 -1.19554 -0.00002 0.00017 0.00232 0.00250 -1.19305 D2 0.90439 0.00005 0.00036 0.00369 0.00405 0.90844 D3 3.07527 0.00001 0.00025 0.00328 0.00353 3.07881 D4 2.99408 -0.00002 0.00023 0.00247 0.00270 2.99678 D5 -1.18917 0.00006 0.00042 0.00383 0.00425 -1.18492 D6 0.98171 0.00001 0.00031 0.00343 0.00374 0.98545 D7 0.89765 -0.00003 0.00026 0.00213 0.00239 0.90004 D8 2.99759 0.00004 0.00044 0.00350 0.00394 3.00153 D9 -1.11472 -0.00001 0.00033 0.00309 0.00343 -1.11129 D10 -1.21758 0.00000 -0.00194 -0.00477 -0.00671 -1.22429 D11 3.05505 -0.00001 -0.00208 -0.00475 -0.00683 3.04822 D12 0.89479 0.00000 -0.00157 -0.00460 -0.00617 0.88863 D13 0.90339 0.00003 -0.00186 -0.00355 -0.00541 0.89798 D14 -1.10717 0.00003 -0.00199 -0.00354 -0.00553 -1.11270 D15 3.01576 0.00004 -0.00148 -0.00339 -0.00487 3.01089 D16 2.98008 -0.00003 -0.00179 -0.00475 -0.00654 2.97354 D17 0.96952 -0.00004 -0.00193 -0.00473 -0.00666 0.96286 D18 -1.19074 -0.00003 -0.00142 -0.00458 -0.00600 -1.19673 D19 3.01963 0.00000 -0.00019 0.00055 0.00036 3.01999 D20 0.98963 0.00000 -0.00008 0.00048 0.00041 0.99004 D21 -1.07963 0.00002 -0.00022 0.00071 0.00049 -1.07914 D22 -0.99832 -0.00004 -0.00590 -0.00954 -0.01544 -1.01376 D23 1.22666 -0.00002 -0.00577 -0.00893 -0.01470 1.21196 D24 -2.96644 -0.00001 -0.00591 -0.00856 -0.01447 -2.98091 D25 1.10278 -0.00003 -0.00541 -0.00923 -0.01463 1.08815 D26 -2.95542 0.00000 -0.00528 -0.00862 -0.01390 -2.96932 D27 -0.86533 0.00000 -0.00542 -0.00825 -0.01367 -0.87900 D28 3.13150 -0.00005 -0.00535 -0.00957 -0.01492 3.11658 D29 -0.92670 -0.00002 -0.00522 -0.00896 -0.01418 -0.94088 D30 1.16339 -0.00002 -0.00536 -0.00859 -0.01395 1.14944 D31 0.91997 0.00000 -0.00176 -0.00397 -0.00573 0.91425 D32 -1.15676 0.00000 -0.00168 -0.00380 -0.00548 -1.16224 D33 3.02908 0.00001 -0.00163 -0.00370 -0.00533 3.02375 D34 -3.13278 0.00000 -0.00160 -0.00358 -0.00518 -3.13796 D35 1.07367 0.00001 -0.00152 -0.00341 -0.00493 1.06874 D36 -1.02367 0.00001 -0.00147 -0.00332 -0.00478 -1.02845 D37 -1.12049 -0.00005 -0.00149 -0.00445 -0.00595 -1.12644 D38 3.08597 -0.00004 -0.00142 -0.00428 -0.00570 3.08027 D39 0.98862 -0.00004 -0.00136 -0.00419 -0.00555 0.98307 D40 2.87813 -0.00007 -0.00028 -0.00548 -0.00576 2.87237 D41 0.83177 -0.00002 -0.00029 -0.00476 -0.00504 0.82673 D42 -1.24364 0.00001 -0.00032 -0.00438 -0.00471 -1.24835 D43 -1.91745 -0.00002 -0.00124 -0.00039 -0.00164 -1.91908 Item Value Threshold Converged? Maximum Force 0.000503 0.000450 NO RMS Force 0.000107 0.000300 YES Maximum Displacement 0.050358 0.001800 NO RMS Displacement 0.012976 0.001200 NO Predicted change in Energy=-3.647522D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.890151 2.665995 0.200903 2 6 0 -1.403502 1.813805 0.645063 3 1 0 -0.885885 1.540687 1.564262 4 1 0 -2.417634 2.113067 0.902443 5 6 0 -1.422083 0.655706 -0.336464 6 1 0 -2.070645 0.905925 -1.182434 7 6 0 -0.053489 0.287870 -0.907766 8 1 0 0.243386 1.098703 -1.576562 9 1 0 -0.161273 -0.607204 -1.520957 10 6 0 1.059462 0.074200 0.104662 11 1 0 1.212690 0.960915 0.720464 12 6 0 0.926695 -1.161361 0.966265 13 1 0 0.777426 -2.045055 0.345923 14 1 0 0.064300 -1.062536 1.622184 15 1 0 1.823169 -1.290004 1.570054 16 8 0 -2.035394 -0.409637 0.385442 17 8 0 -2.246918 -1.499151 -0.506209 18 1 0 -3.205944 -1.491215 -0.588066 19 8 0 2.270387 -0.034927 -0.712719 20 8 0 3.351729 0.098895 -0.004897 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089511 0.000000 3 H 1.767791 1.089701 0.000000 4 H 1.769489 1.088240 1.764051 0.000000 5 C 2.147784 1.518201 2.164129 2.156366 0.000000 6 H 2.530816 2.146874 3.057926 2.433989 1.094947 7 C 2.754021 2.561697 2.893675 3.492475 1.527985 8 H 2.626917 2.856436 3.366805 3.775636 2.123176 9 H 3.769602 3.477939 3.828455 4.285313 2.141870 10 C 3.244635 3.063405 2.839963 4.108969 2.586659 11 H 2.756661 2.752738 2.334983 3.813112 2.855219 12 C 4.305272 3.792704 3.308188 4.680864 3.242775 13 H 4.999584 4.442605 4.136242 5.273339 3.549310 14 H 4.102800 3.373804 2.771818 4.094201 2.999665 15 H 4.988649 4.571723 3.918140 5.478230 4.237010 16 O 3.287119 2.326024 2.552401 2.603350 1.425571 17 O 4.437259 3.607278 3.921718 3.880923 2.313564 18 H 4.823667 3.961384 4.382649 3.979183 2.802630 19 O 4.256605 4.331148 4.198721 5.403718 3.775298 20 O 4.962449 5.096625 4.743247 6.177839 4.817598 6 7 8 9 10 6 H 0.000000 7 C 2.127522 0.000000 8 H 2.355257 1.092187 0.000000 9 H 2.459646 1.090310 1.754126 0.000000 10 C 3.485104 1.519647 2.131221 2.144095 0.000000 11 H 3.795304 2.169640 2.496971 3.061167 1.090392 12 C 4.227839 2.563792 3.469982 2.770747 1.512151 13 H 4.376719 2.775734 3.723488 2.536496 2.151510 14 H 4.037166 2.870212 3.864583 3.183951 2.141352 15 H 5.249770 3.485847 4.254742 3.736118 2.142820 16 O 2.046993 2.467154 3.364132 2.680619 3.145007 17 O 2.504545 2.857590 3.754479 2.484994 3.712243 18 H 2.718172 3.633913 4.425232 3.304812 4.596095 19 O 4.466586 2.354282 2.477918 2.625589 1.465046 20 O 5.607140 3.527945 3.623747 3.890783 2.295016 11 12 13 14 15 11 H 0.000000 12 C 2.155521 0.000000 13 H 3.060326 1.089963 0.000000 14 H 2.495246 1.087989 1.761457 0.000000 15 H 2.482162 1.088474 1.778251 1.774283 0.000000 16 O 3.541285 3.110694 3.253938 2.522801 4.131206 17 O 4.418771 3.514840 3.189168 3.172131 4.573862 18 H 5.220107 4.427579 4.128718 3.970323 5.476308 19 O 2.040696 2.427622 2.718505 3.372620 2.643156 20 O 2.417584 2.900378 3.368476 3.847531 2.597307 16 17 18 19 20 16 O 0.000000 17 O 1.423666 0.000000 18 H 1.867542 0.962546 0.000000 19 O 4.459385 4.753171 5.668025 0.000000 20 O 5.425132 5.843792 6.772858 1.299315 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.886537 2.702139 0.052283 2 6 0 -1.404651 1.879276 0.543700 3 1 0 -0.895057 1.662837 1.482271 4 1 0 -2.420511 2.194569 0.773663 5 6 0 -1.416522 0.662999 -0.364850 6 1 0 -2.057696 0.861187 -1.230024 7 6 0 -0.043684 0.259682 -0.900937 8 1 0 0.259781 1.027609 -1.615828 9 1 0 -0.147490 -0.671340 -1.458789 10 6 0 1.060523 0.107866 0.132024 11 1 0 1.209739 1.030671 0.693379 12 6 0 0.919015 -1.072247 1.066855 13 1 0 0.773799 -1.992319 0.500816 14 1 0 0.051312 -0.932606 1.708191 15 1 0 1.810264 -1.164175 1.684917 16 8 0 -2.037176 -0.355450 0.416048 17 8 0 -2.242645 -1.497598 -0.408637 18 1 0 -3.200946 -1.493990 -0.498874 19 8 0 2.278076 -0.052254 -0.666903 20 8 0 3.353652 0.124047 0.040397 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7419466 0.8930909 0.7947663 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 498.5504518479 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 = 498.5378094199 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.66D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-r032.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 0.004393 0.000089 -0.000089 Ang= 0.50 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) = -497.864974548 A.U. after 14 cycles NFock= 14 Conv=0.39D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000041482 -0.000050974 0.000023550 2 6 0.000051655 0.000002307 0.000000011 3 1 -0.000012868 0.000047856 -0.000064377 4 1 0.000054807 -0.000029559 -0.000025324 5 6 -0.000024317 -0.000002464 -0.000058691 6 1 0.000070676 -0.000021780 0.000070134 7 6 -0.000054969 0.000049885 0.000036392 8 1 -0.000002542 -0.000046199 0.000051787 9 1 0.000025247 0.000062445 0.000024751 10 6 -0.000090204 0.000009478 0.000054453 11 1 -0.000006520 -0.000044513 -0.000037396 12 6 0.000033015 -0.000003703 -0.000058994 13 1 -0.000006894 0.000052262 0.000046186 14 1 0.000057346 -0.000023308 -0.000012476 15 1 -0.000052549 0.000027095 -0.000025911 16 8 0.000037539 0.000119579 0.000094672 17 8 -0.000327109 -0.000101776 -0.000158380 18 1 0.000291708 -0.000016690 0.000046568 19 8 0.000366051 -0.000001171 0.000206986 20 8 -0.000368589 -0.000028769 -0.000213940 ------------------------------------------------------------------- Cartesian Forces: Max 0.000368589 RMS 0.000107712 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000425878 RMS 0.000065836 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= -4.07D-06 DEPred=-3.65D-06 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 5.18D-02 DXNew= 8.3192D-01 1.5542D-01 Trust test= 1.12D+00 RLast= 5.18D-02 DXMaxT set to 4.95D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00123 0.00348 0.00405 0.00511 0.00519 Eigenvalues --- 0.00582 0.01210 0.03401 0.03924 0.04308 Eigenvalues --- 0.04749 0.04876 0.05285 0.05583 0.05674 Eigenvalues --- 0.05727 0.05824 0.07776 0.08049 0.08854 Eigenvalues --- 0.12625 0.15646 0.15797 0.16000 0.16003 Eigenvalues --- 0.16011 0.16157 0.16248 0.17138 0.17335 Eigenvalues --- 0.19801 0.21328 0.24224 0.25356 0.28836 Eigenvalues --- 0.29180 0.29849 0.30317 0.31830 0.33810 Eigenvalues --- 0.33920 0.34166 0.34201 0.34222 0.34297 Eigenvalues --- 0.34315 0.34352 0.34596 0.35115 0.36575 Eigenvalues --- 0.37863 0.42577 0.53692 0.65472 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-6.42172491D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.05289 -0.02162 -0.12700 0.05512 0.04061 Iteration 1 RMS(Cart)= 0.00256042 RMS(Int)= 0.00000857 Iteration 2 RMS(Cart)= 0.00000820 RMS(Int)= 0.00000021 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05888 -0.00007 -0.00012 -0.00007 -0.00019 2.05869 R2 2.05924 -0.00007 -0.00019 -0.00001 -0.00020 2.05904 R3 2.05648 -0.00007 -0.00015 -0.00003 -0.00018 2.05629 R4 2.86898 -0.00006 -0.00016 -0.00003 -0.00019 2.86879 R5 2.06915 -0.00010 -0.00024 -0.00009 -0.00033 2.06882 R6 2.88747 -0.00013 -0.00010 -0.00037 -0.00047 2.88701 R7 2.69394 -0.00001 -0.00002 0.00003 0.00001 2.69395 R8 2.06393 -0.00007 -0.00017 -0.00002 -0.00020 2.06374 R9 2.06039 -0.00007 -0.00017 -0.00001 -0.00018 2.06021 R10 2.87172 -0.00008 -0.00006 -0.00014 -0.00021 2.87151 R11 2.06054 -0.00006 -0.00025 0.00007 -0.00018 2.06036 R12 2.85755 -0.00007 -0.00033 0.00012 -0.00022 2.85733 R13 2.76854 0.00000 0.00013 0.00004 0.00017 2.76870 R14 2.05973 -0.00007 -0.00015 -0.00004 -0.00019 2.05954 R15 2.05600 -0.00005 -0.00015 0.00000 -0.00015 2.05585 R16 2.05692 -0.00006 -0.00014 -0.00002 -0.00017 2.05675 R17 2.69034 0.00017 0.00046 0.00025 0.00072 2.69105 R18 1.81895 -0.00029 -0.00031 -0.00025 -0.00056 1.81839 R19 2.45535 -0.00043 0.00002 -0.00054 -0.00051 2.45484 A1 1.89243 -0.00002 0.00004 -0.00017 -0.00013 1.89230 A2 1.89696 0.00001 -0.00001 -0.00005 -0.00007 1.89690 A3 1.91650 -0.00001 0.00002 -0.00015 -0.00013 1.91637 A4 1.88818 0.00000 0.00004 0.00012 0.00016 1.88834 A5 1.93904 0.00004 0.00006 0.00029 0.00035 1.93938 A6 1.92972 -0.00003 -0.00015 -0.00004 -0.00019 1.92954 A7 1.90967 0.00000 -0.00017 0.00016 -0.00001 1.90966 A8 1.99808 -0.00007 0.00018 -0.00055 -0.00037 1.99770 A9 1.82134 0.00006 0.00015 0.00018 0.00033 1.82167 A10 1.87200 0.00003 0.00013 0.00002 0.00014 1.87215 A11 1.88304 -0.00001 -0.00039 0.00039 0.00001 1.88305 A12 1.97662 0.00000 0.00005 -0.00013 -0.00008 1.97655 A13 1.86889 0.00001 -0.00004 0.00006 0.00002 1.86890 A14 1.89585 0.00002 -0.00003 0.00026 0.00023 1.89608 A15 2.02721 -0.00001 0.00024 -0.00025 0.00000 2.02720 A16 1.86706 0.00000 0.00001 -0.00005 -0.00004 1.86701 A17 1.88943 0.00000 -0.00013 -0.00001 -0.00014 1.88929 A18 1.90886 -0.00001 -0.00007 0.00000 -0.00007 1.90879 A19 1.94425 -0.00002 0.00013 -0.00017 -0.00005 1.94420 A20 2.01550 0.00005 0.00008 0.00033 0.00041 2.01591 A21 1.81740 0.00000 0.00023 -0.00029 -0.00006 1.81733 A22 1.93372 0.00000 0.00007 0.00003 0.00010 1.93382 A23 1.83331 0.00001 -0.00034 0.00023 -0.00012 1.83320 A24 1.90668 -0.00004 -0.00021 -0.00015 -0.00036 1.90632 A25 1.92858 0.00001 -0.00011 0.00028 0.00017 1.92874 A26 1.91653 0.00004 -0.00006 0.00033 0.00027 1.91680 A27 1.91806 -0.00003 -0.00005 -0.00020 -0.00025 1.91780 A28 1.88411 -0.00002 0.00009 -0.00021 -0.00012 1.88398 A29 1.90994 0.00001 0.00005 0.00009 0.00014 1.91008 A30 1.90620 -0.00002 0.00009 -0.00029 -0.00020 1.90600 A31 1.89512 -0.00001 -0.00018 -0.00024 -0.00042 1.89470 A32 1.76704 0.00000 -0.00032 -0.00008 -0.00041 1.76663 A33 1.95657 -0.00006 0.00005 -0.00027 -0.00023 1.95634 D1 -1.19305 0.00002 0.00006 0.00271 0.00276 -1.19028 D2 0.90844 0.00001 0.00022 0.00247 0.00269 0.91113 D3 3.07881 0.00000 0.00050 0.00209 0.00260 3.08140 D4 2.99678 0.00002 -0.00004 0.00283 0.00279 2.99957 D5 -1.18492 0.00001 0.00012 0.00259 0.00271 -1.18221 D6 0.98545 0.00000 0.00040 0.00222 0.00262 0.98807 D7 0.90004 0.00001 -0.00004 0.00252 0.00248 0.90252 D8 3.00153 0.00000 0.00012 0.00228 0.00240 3.00393 D9 -1.11129 -0.00001 0.00041 0.00190 0.00231 -1.10898 D10 -1.22429 0.00003 0.00236 0.00030 0.00266 -1.22163 D11 3.04822 0.00002 0.00239 0.00019 0.00259 3.05080 D12 0.88863 0.00002 0.00232 0.00016 0.00249 0.89111 D13 0.89798 0.00001 0.00235 0.00015 0.00250 0.90049 D14 -1.11270 0.00000 0.00238 0.00005 0.00243 -1.11027 D15 3.01089 0.00000 0.00231 0.00002 0.00233 3.01322 D16 2.97354 0.00001 0.00199 0.00057 0.00256 2.97610 D17 0.96286 0.00000 0.00202 0.00047 0.00249 0.96535 D18 -1.19673 0.00000 0.00195 0.00044 0.00239 -1.19435 D19 3.01999 0.00001 -0.00069 -0.00072 -0.00141 3.01858 D20 0.99004 -0.00002 -0.00040 -0.00116 -0.00156 0.98848 D21 -1.07914 -0.00004 -0.00033 -0.00136 -0.00169 -1.08083 D22 -1.01376 0.00000 0.00138 -0.00201 -0.00063 -1.01439 D23 1.21196 0.00002 0.00166 -0.00184 -0.00018 1.21178 D24 -2.98091 -0.00001 0.00160 -0.00205 -0.00044 -2.98135 D25 1.08815 0.00000 0.00139 -0.00211 -0.00072 1.08743 D26 -2.96932 0.00002 0.00167 -0.00194 -0.00027 -2.96959 D27 -0.87900 -0.00001 0.00162 -0.00215 -0.00053 -0.87953 D28 3.11658 -0.00001 0.00129 -0.00218 -0.00089 3.11570 D29 -0.94088 0.00001 0.00157 -0.00201 -0.00044 -0.94132 D30 1.14944 -0.00002 0.00151 -0.00221 -0.00070 1.14874 D31 0.91425 0.00000 0.00041 -0.00145 -0.00104 0.91321 D32 -1.16224 -0.00001 0.00041 -0.00157 -0.00116 -1.16340 D33 3.02375 0.00000 0.00037 -0.00130 -0.00093 3.02283 D34 -3.13796 0.00001 0.00072 -0.00139 -0.00067 -3.13863 D35 1.06874 0.00000 0.00071 -0.00150 -0.00079 1.06795 D36 -1.02845 0.00001 0.00067 -0.00123 -0.00056 -1.02901 D37 -1.12644 -0.00001 0.00022 -0.00118 -0.00096 -1.12740 D38 3.08027 -0.00002 0.00022 -0.00130 -0.00108 3.07918 D39 0.98307 0.00000 0.00018 -0.00103 -0.00085 0.98222 D40 2.87237 -0.00003 -0.00044 -0.00191 -0.00235 2.87002 D41 0.82673 -0.00001 -0.00053 -0.00169 -0.00222 0.82451 D42 -1.24835 0.00001 -0.00032 -0.00177 -0.00209 -1.25044 D43 -1.91908 -0.00004 -0.00642 -0.00242 -0.00884 -1.92793 Item Value Threshold Converged? Maximum Force 0.000426 0.000450 YES RMS Force 0.000066 0.000300 YES Maximum Displacement 0.013043 0.001800 NO RMS Displacement 0.002560 0.001200 NO Predicted change in Energy=-8.692285D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.893019 2.667788 0.197892 2 6 0 -1.403554 1.814922 0.643750 3 1 0 -0.883527 1.543919 1.562091 4 1 0 -2.417788 2.112146 0.902677 5 6 0 -1.421638 0.656216 -0.336915 6 1 0 -2.070174 0.905567 -1.182935 7 6 0 -0.052876 0.289082 -0.907603 8 1 0 0.244765 1.100920 -1.574667 9 1 0 -0.160097 -0.604850 -1.522387 10 6 0 1.059132 0.073598 0.105313 11 1 0 1.212409 0.959470 0.722148 12 6 0 0.925837 -1.162936 0.965236 13 1 0 0.775842 -2.045726 0.343961 14 1 0 0.063882 -1.064665 1.621682 15 1 0 1.822387 -1.292651 1.568523 16 8 0 -2.034290 -0.409227 0.385408 17 8 0 -2.246671 -1.498500 -0.506939 18 1 0 -3.206049 -1.495426 -0.581163 19 8 0 2.270637 -0.035080 -0.711427 20 8 0 3.351117 0.100114 -0.003050 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089411 0.000000 3 H 1.767544 1.089597 0.000000 4 H 1.769288 1.088143 1.763991 0.000000 5 C 2.147528 1.518100 2.164209 2.156069 0.000000 6 H 2.529387 2.146645 3.057907 2.434429 1.094772 7 C 2.754306 2.561096 2.892056 3.491917 1.527737 8 H 2.625184 2.854492 3.362817 3.774784 2.122897 9 H 3.769176 3.477589 3.828128 4.284877 2.141756 10 C 3.247967 3.063812 2.838657 4.108581 2.586355 11 H 2.761526 2.753400 2.332388 3.813081 2.855132 12 C 4.309467 3.794345 3.310152 4.680802 3.242769 13 H 5.002364 4.443449 4.137982 5.272507 3.548662 14 H 4.107803 3.376647 2.775941 4.094848 3.000717 15 H 4.993710 4.573720 3.920223 5.478601 4.237036 16 O 3.287200 2.326243 2.554138 2.602299 1.425575 17 O 4.437017 3.607450 3.923693 3.879828 2.313524 18 H 4.825908 3.963307 4.384663 3.979663 2.805948 19 O 4.259234 4.331130 4.196531 5.403446 3.775055 20 O 4.964476 5.095666 4.739879 6.176477 4.816628 6 7 8 9 10 6 H 0.000000 7 C 2.127287 0.000000 8 H 2.355962 1.092083 0.000000 9 H 2.458654 1.090215 1.753937 0.000000 10 C 3.484870 1.519538 2.130943 2.143880 0.000000 11 H 3.795735 2.169437 2.496338 3.060850 1.090297 12 C 4.227225 2.563935 3.469872 2.771097 1.512036 13 H 4.375083 2.775701 3.723514 2.536802 2.151451 14 H 4.037560 2.871158 3.865117 3.185399 2.141388 15 H 5.249259 3.485641 4.254141 3.735912 2.142470 16 O 2.046869 2.466883 3.364005 2.681520 3.143380 17 O 2.503530 2.858097 3.755567 2.486672 3.711426 18 H 2.723438 3.637792 4.431273 3.310114 4.596179 19 O 4.466517 2.354204 2.477869 2.625025 1.465134 20 O 5.606361 3.527194 3.622294 3.890242 2.294698 11 12 13 14 15 11 H 0.000000 12 C 2.155417 0.000000 13 H 3.060199 1.089861 0.000000 14 H 2.495075 1.087909 1.761232 0.000000 15 H 2.482030 1.088385 1.778181 1.774019 0.000000 16 O 3.539461 3.109121 3.252182 2.521964 4.129668 17 O 4.417863 3.513505 3.187331 3.171419 4.572434 18 H 5.219953 4.424295 4.124820 3.966173 5.472425 19 O 2.040616 2.427292 2.718631 3.372420 2.642080 20 O 2.416293 2.900837 3.370028 3.847386 2.597432 16 17 18 19 20 16 O 0.000000 17 O 1.424045 0.000000 18 H 1.867379 0.962249 0.000000 19 O 4.458187 4.752840 5.669538 0.000000 20 O 5.423370 5.843348 6.773211 1.299044 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.889487 2.703430 0.051862 2 6 0 -1.404640 1.879525 0.544420 3 1 0 -0.892345 1.664272 1.481672 4 1 0 -2.420554 2.192646 0.776646 5 6 0 -1.416273 0.663546 -0.364364 6 1 0 -2.057681 0.861664 -1.229160 7 6 0 -0.043423 0.261489 -0.900663 8 1 0 0.260571 1.031198 -1.613250 9 1 0 -0.146803 -0.667968 -1.461012 10 6 0 1.060143 0.106943 0.132417 11 1 0 1.209551 1.028445 0.695674 12 6 0 0.918415 -1.075120 1.064561 13 1 0 0.772328 -1.993817 0.496713 14 1 0 0.051334 -0.936615 1.706849 15 1 0 1.809927 -1.168713 1.681838 16 8 0 -2.036025 -0.355720 0.416191 17 8 0 -2.242572 -1.496898 -0.410219 18 1 0 -3.201318 -1.497612 -0.492258 19 8 0 2.278036 -0.051922 -0.666404 20 8 0 3.352955 0.125137 0.041207 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7412651 0.8935012 0.7948627 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 498.5796811926 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 = 498.5670425575 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.66D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-r032.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000524 0.000007 0.000002 Ang= -0.06 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) = -497.864975550 A.U. after 14 cycles NFock= 14 Conv=0.37D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000003070 -0.000004989 -0.000007025 2 6 0.000017677 -0.000015318 0.000006923 3 1 -0.000009966 0.000019250 -0.000001281 4 1 -0.000002692 -0.000001159 0.000003321 5 6 -0.000055137 -0.000042150 0.000012907 6 1 0.000008671 -0.000003545 0.000008241 7 6 -0.000018817 -0.000005387 0.000023096 8 1 0.000007884 -0.000000123 -0.000003299 9 1 0.000007667 -0.000003970 -0.000008306 10 6 -0.000050389 0.000008760 -0.000016885 11 1 0.000009431 -0.000008307 -0.000001835 12 6 0.000010612 0.000004565 -0.000023754 13 1 -0.000001158 0.000002659 0.000002123 14 1 0.000011398 0.000001326 0.000004598 15 1 0.000005655 0.000003656 0.000004678 16 8 -0.000007327 0.000050064 -0.000001226 17 8 0.000003834 -0.000012402 -0.000034808 18 1 0.000027837 0.000018853 0.000015247 19 8 0.000161970 0.000006590 0.000119750 20 8 -0.000124079 -0.000018372 -0.000102466 ------------------------------------------------------------------- Cartesian Forces: Max 0.000161970 RMS 0.000037325 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000160625 RMS 0.000022868 Search for a local minimum. Step number 8 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -1.00D-06 DEPred=-8.69D-07 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 1.52D-02 DXNew= 8.3192D-01 4.5601D-02 Trust test= 1.15D+00 RLast= 1.52D-02 DXMaxT set to 4.95D-01 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00126 0.00326 0.00407 0.00514 0.00539 Eigenvalues --- 0.00585 0.01240 0.03395 0.03930 0.04289 Eigenvalues --- 0.04762 0.04898 0.05324 0.05585 0.05664 Eigenvalues --- 0.05730 0.05813 0.07812 0.08072 0.08814 Eigenvalues --- 0.12625 0.15307 0.15840 0.15993 0.16010 Eigenvalues --- 0.16031 0.16142 0.16373 0.17010 0.17345 Eigenvalues --- 0.19768 0.21435 0.24046 0.25118 0.29101 Eigenvalues --- 0.29220 0.29858 0.30764 0.32207 0.33754 Eigenvalues --- 0.33937 0.34164 0.34171 0.34232 0.34278 Eigenvalues --- 0.34312 0.34388 0.34601 0.35286 0.37080 Eigenvalues --- 0.39131 0.43453 0.51970 0.60700 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-8.26739400D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.07308 0.00017 -0.13251 0.05191 0.00735 Iteration 1 RMS(Cart)= 0.00055588 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05869 0.00000 -0.00005 0.00003 -0.00002 2.05867 R2 2.05904 -0.00001 -0.00004 -0.00001 -0.00005 2.05899 R3 2.05629 0.00000 -0.00004 0.00004 -0.00001 2.05629 R4 2.86879 0.00000 -0.00003 0.00001 -0.00002 2.86877 R5 2.06882 -0.00001 -0.00007 0.00001 -0.00006 2.06876 R6 2.88701 0.00002 -0.00007 0.00010 0.00003 2.88703 R7 2.69395 -0.00007 -0.00006 -0.00009 -0.00014 2.69380 R8 2.06374 0.00000 -0.00005 0.00005 0.00000 2.06374 R9 2.06021 0.00001 -0.00003 0.00004 0.00000 2.06021 R10 2.87151 0.00001 -0.00001 0.00000 -0.00001 2.87150 R11 2.06036 -0.00001 -0.00005 0.00002 -0.00003 2.06033 R12 2.85733 -0.00002 -0.00004 -0.00006 -0.00010 2.85724 R13 2.76870 0.00002 0.00006 0.00001 0.00007 2.76877 R14 2.05954 0.00000 -0.00004 0.00002 -0.00002 2.05951 R15 2.05585 -0.00001 -0.00004 0.00001 -0.00003 2.05582 R16 2.05675 0.00001 -0.00004 0.00005 0.00001 2.05676 R17 2.69105 0.00000 0.00008 0.00001 0.00009 2.69114 R18 1.81839 -0.00003 -0.00013 0.00003 -0.00009 1.81829 R19 2.45484 -0.00016 -0.00007 -0.00024 -0.00031 2.45452 A1 1.89230 0.00000 -0.00002 0.00001 -0.00001 1.89229 A2 1.89690 0.00000 -0.00001 -0.00002 -0.00003 1.89687 A3 1.91637 -0.00002 -0.00003 -0.00009 -0.00012 1.91625 A4 1.88834 -0.00001 0.00002 -0.00006 -0.00004 1.88830 A5 1.93938 0.00003 0.00007 0.00017 0.00024 1.93963 A6 1.92954 0.00000 -0.00003 -0.00002 -0.00005 1.92948 A7 1.90966 0.00000 0.00004 -0.00012 -0.00008 1.90958 A8 1.99770 0.00001 -0.00001 0.00005 0.00004 1.99774 A9 1.82167 0.00001 0.00006 0.00011 0.00017 1.82184 A10 1.87215 0.00000 0.00003 -0.00013 -0.00009 1.87205 A11 1.88305 0.00000 -0.00007 0.00002 -0.00005 1.88299 A12 1.97655 -0.00001 -0.00005 0.00007 0.00002 1.97656 A13 1.86890 -0.00001 -0.00005 0.00008 0.00003 1.86893 A14 1.89608 -0.00001 0.00005 0.00000 0.00004 1.89613 A15 2.02720 0.00004 0.00006 0.00015 0.00021 2.02742 A16 1.86701 0.00000 -0.00001 -0.00008 -0.00009 1.86692 A17 1.88929 -0.00002 -0.00004 -0.00010 -0.00014 1.88915 A18 1.90879 -0.00002 -0.00001 -0.00007 -0.00008 1.90871 A19 1.94420 0.00000 -0.00005 0.00017 0.00013 1.94432 A20 2.01591 0.00002 0.00007 0.00008 0.00015 2.01607 A21 1.81733 0.00002 0.00005 0.00002 0.00006 1.81740 A22 1.93382 0.00000 0.00001 -0.00002 -0.00002 1.93381 A23 1.83320 0.00000 -0.00007 -0.00001 -0.00008 1.83312 A24 1.90632 -0.00003 -0.00002 -0.00026 -0.00028 1.90604 A25 1.92874 0.00000 0.00000 0.00005 0.00006 1.92880 A26 1.91680 0.00000 0.00004 0.00002 0.00006 1.91686 A27 1.91780 -0.00001 -0.00003 -0.00006 -0.00009 1.91772 A28 1.88398 0.00000 -0.00001 0.00003 0.00001 1.88400 A29 1.91008 0.00000 0.00002 0.00003 0.00005 1.91012 A30 1.90600 0.00000 -0.00002 -0.00007 -0.00009 1.90591 A31 1.89470 -0.00008 -0.00024 -0.00003 -0.00027 1.89443 A32 1.76663 -0.00004 -0.00021 -0.00004 -0.00025 1.76639 A33 1.95634 0.00004 0.00009 0.00000 0.00010 1.95644 D1 -1.19028 0.00001 0.00033 0.00030 0.00063 -1.18965 D2 0.91113 0.00000 0.00039 0.00008 0.00047 0.91160 D3 3.08140 0.00001 0.00037 0.00027 0.00064 3.08204 D4 2.99957 0.00000 0.00033 0.00024 0.00057 3.00013 D5 -1.18221 0.00000 0.00039 0.00002 0.00041 -1.18180 D6 0.98807 0.00000 0.00037 0.00021 0.00058 0.98864 D7 0.90252 0.00000 0.00028 0.00021 0.00049 0.90301 D8 3.00393 0.00000 0.00034 -0.00001 0.00033 3.00426 D9 -1.10898 0.00000 0.00032 0.00018 0.00050 -1.10848 D10 -1.22163 0.00000 0.00028 0.00013 0.00040 -1.22122 D11 3.05080 0.00001 0.00029 0.00018 0.00047 3.05128 D12 0.89111 0.00000 0.00023 0.00016 0.00039 0.89150 D13 0.90049 0.00000 0.00034 -0.00009 0.00026 0.90074 D14 -1.11027 0.00000 0.00036 -0.00003 0.00033 -1.10994 D15 3.01322 0.00000 0.00030 -0.00005 0.00024 3.01347 D16 2.97610 -0.00001 0.00025 -0.00011 0.00014 2.97624 D17 0.96535 0.00000 0.00027 -0.00006 0.00021 0.96556 D18 -1.19435 -0.00001 0.00020 -0.00008 0.00012 -1.19422 D19 3.01858 0.00000 -0.00002 0.00018 0.00016 3.01874 D20 0.98848 0.00000 -0.00006 0.00025 0.00019 0.98867 D21 -1.08083 0.00001 -0.00002 0.00036 0.00033 -1.08050 D22 -1.01439 0.00000 0.00023 -0.00075 -0.00053 -1.01492 D23 1.21178 0.00001 0.00026 -0.00056 -0.00030 1.21148 D24 -2.98135 -0.00001 0.00031 -0.00083 -0.00052 -2.98187 D25 1.08743 0.00001 0.00018 -0.00063 -0.00045 1.08698 D26 -2.96959 0.00001 0.00021 -0.00043 -0.00022 -2.96982 D27 -0.87953 0.00000 0.00025 -0.00070 -0.00044 -0.87997 D28 3.11570 -0.00001 0.00013 -0.00081 -0.00068 3.11502 D29 -0.94132 0.00000 0.00016 -0.00061 -0.00045 -0.94177 D30 1.14874 -0.00002 0.00021 -0.00088 -0.00067 1.14807 D31 0.91321 0.00000 -0.00003 -0.00064 -0.00067 0.91254 D32 -1.16340 0.00000 -0.00004 -0.00072 -0.00076 -1.16415 D33 3.02283 0.00000 -0.00002 -0.00061 -0.00063 3.02220 D34 -3.13863 0.00001 -0.00003 -0.00035 -0.00037 -3.13901 D35 1.06795 0.00000 -0.00003 -0.00043 -0.00046 1.06749 D36 -1.02901 0.00001 -0.00002 -0.00032 -0.00034 -1.02935 D37 -1.12740 -0.00001 -0.00012 -0.00052 -0.00065 -1.12805 D38 3.07918 -0.00001 -0.00013 -0.00060 -0.00073 3.07845 D39 0.98222 -0.00001 -0.00012 -0.00049 -0.00061 0.98161 D40 2.87002 0.00000 -0.00052 0.00042 -0.00010 2.86992 D41 0.82451 -0.00001 -0.00046 0.00022 -0.00024 0.82427 D42 -1.25044 0.00001 -0.00042 0.00038 -0.00003 -1.25047 D43 -1.92793 0.00001 -0.00040 0.00014 -0.00026 -1.92818 Item Value Threshold Converged? Maximum Force 0.000161 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.001764 0.001800 YES RMS Displacement 0.000556 0.001200 YES Predicted change in Energy=-9.409286D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0894 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0896 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0881 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5181 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0948 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5277 -DE/DX = 0.0 ! ! R7 R(5,16) 1.4256 -DE/DX = -0.0001 ! ! R8 R(7,8) 1.0921 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0902 -DE/DX = 0.0 ! ! R10 R(7,10) 1.5195 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0903 -DE/DX = 0.0 ! ! R12 R(10,12) 1.512 -DE/DX = 0.0 ! ! R13 R(10,19) 1.4651 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0899 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0879 -DE/DX = 0.0 ! ! R16 R(12,15) 1.0884 -DE/DX = 0.0 ! ! R17 R(16,17) 1.424 -DE/DX = 0.0 ! ! R18 R(17,18) 0.9622 -DE/DX = 0.0 ! ! R19 R(19,20) 1.299 -DE/DX = -0.0002 ! ! A1 A(1,2,3) 108.4206 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.6841 -DE/DX = 0.0 ! ! A3 A(1,2,5) 109.8 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.1938 -DE/DX = 0.0 ! ! A5 A(3,2,5) 111.1186 -DE/DX = 0.0 ! ! A6 A(4,2,5) 110.5542 -DE/DX = 0.0 ! ! A7 A(2,5,6) 109.4155 -DE/DX = 0.0 ! ! A8 A(2,5,7) 114.4599 -DE/DX = 0.0 ! ! A9 A(2,5,16) 104.3741 -DE/DX = 0.0 ! ! A10 A(6,5,7) 107.2661 -DE/DX = 0.0 ! ! A11 A(6,5,16) 107.8906 -DE/DX = 0.0 ! ! A12 A(7,5,16) 113.2477 -DE/DX = 0.0 ! ! A13 A(5,7,8) 107.0802 -DE/DX = 0.0 ! ! A14 A(5,7,9) 108.6377 -DE/DX = 0.0 ! ! A15 A(5,7,10) 116.1502 -DE/DX = 0.0 ! ! A16 A(8,7,9) 106.9719 -DE/DX = 0.0 ! ! A17 A(8,7,10) 108.2483 -DE/DX = 0.0 ! ! A18 A(9,7,10) 109.3656 -DE/DX = 0.0 ! ! A19 A(7,10,11) 111.3943 -DE/DX = 0.0 ! ! A20 A(7,10,12) 115.5032 -DE/DX = 0.0 ! ! A21 A(7,10,19) 104.1256 -DE/DX = 0.0 ! ! A22 A(11,10,12) 110.7998 -DE/DX = 0.0 ! ! A23 A(11,10,19) 105.0344 -DE/DX = 0.0 ! ! A24 A(12,10,19) 109.2243 -DE/DX = 0.0 ! ! A25 A(10,12,13) 110.5087 -DE/DX = 0.0 ! ! A26 A(10,12,14) 109.8245 -DE/DX = 0.0 ! ! A27 A(10,12,15) 109.8821 -DE/DX = 0.0 ! ! A28 A(13,12,14) 107.9443 -DE/DX = 0.0 ! ! A29 A(13,12,15) 109.4394 -DE/DX = 0.0 ! ! A30 A(14,12,15) 109.2055 -DE/DX = 0.0 ! ! A31 A(5,16,17) 108.5583 -DE/DX = -0.0001 ! ! A32 A(16,17,18) 101.2206 -DE/DX = 0.0 ! ! A33 A(10,19,20) 112.0901 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) -68.1982 -DE/DX = 0.0 ! ! D2 D(1,2,5,7) 52.2038 -DE/DX = 0.0 ! ! D3 D(1,2,5,16) 176.5514 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) 171.8626 -DE/DX = 0.0 ! ! D5 D(3,2,5,7) -67.7354 -DE/DX = 0.0 ! ! D6 D(3,2,5,16) 56.6122 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 51.7107 -DE/DX = 0.0 ! ! D8 D(4,2,5,7) 172.1127 -DE/DX = 0.0 ! ! D9 D(4,2,5,16) -63.5397 -DE/DX = 0.0 ! ! D10 D(2,5,7,8) -69.994 -DE/DX = 0.0 ! ! D11 D(2,5,7,9) 174.7982 -DE/DX = 0.0 ! ! D12 D(2,5,7,10) 51.0569 -DE/DX = 0.0 ! ! D13 D(6,5,7,8) 51.5941 -DE/DX = 0.0 ! ! D14 D(6,5,7,9) -63.6137 -DE/DX = 0.0 ! ! D15 D(6,5,7,10) 172.645 -DE/DX = 0.0 ! ! D16 D(16,5,7,8) 170.518 -DE/DX = 0.0 ! ! D17 D(16,5,7,9) 55.3103 -DE/DX = 0.0 ! ! D18 D(16,5,7,10) -68.431 -DE/DX = 0.0 ! ! D19 D(2,5,16,17) 172.9521 -DE/DX = 0.0 ! ! D20 D(6,5,16,17) 56.636 -DE/DX = 0.0 ! ! D21 D(7,5,16,17) -61.9272 -DE/DX = 0.0 ! ! D22 D(5,7,10,11) -58.1205 -DE/DX = 0.0 ! ! D23 D(5,7,10,12) 69.4296 -DE/DX = 0.0 ! ! D24 D(5,7,10,19) -170.8188 -DE/DX = 0.0 ! ! D25 D(8,7,10,11) 62.3049 -DE/DX = 0.0 ! ! D26 D(8,7,10,12) -170.145 -DE/DX = 0.0 ! ! D27 D(8,7,10,19) -50.3934 -DE/DX = 0.0 ! ! D28 D(9,7,10,11) 178.5162 -DE/DX = 0.0 ! ! D29 D(9,7,10,12) -53.9337 -DE/DX = 0.0 ! ! D30 D(9,7,10,19) 65.8179 -DE/DX = 0.0 ! ! D31 D(7,10,12,13) 52.3228 -DE/DX = 0.0 ! ! D32 D(7,10,12,14) -66.6578 -DE/DX = 0.0 ! ! D33 D(7,10,12,15) 173.1952 -DE/DX = 0.0 ! ! D34 D(11,10,12,13) -179.8303 -DE/DX = 0.0 ! ! D35 D(11,10,12,14) 61.1891 -DE/DX = 0.0 ! ! D36 D(11,10,12,15) -58.9579 -DE/DX = 0.0 ! ! D37 D(19,10,12,13) -64.5952 -DE/DX = 0.0 ! ! D38 D(19,10,12,14) 176.4241 -DE/DX = 0.0 ! ! D39 D(19,10,12,15) 56.2772 -DE/DX = 0.0 ! ! D40 D(7,10,19,20) 164.4401 -DE/DX = 0.0 ! ! D41 D(11,10,19,20) 47.2409 -DE/DX = 0.0 ! ! D42 D(12,10,19,20) -71.6449 -DE/DX = 0.0 ! ! D43 D(5,16,17,18) -110.462 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.893019 2.667788 0.197892 2 6 0 -1.403554 1.814922 0.643750 3 1 0 -0.883527 1.543919 1.562091 4 1 0 -2.417788 2.112146 0.902677 5 6 0 -1.421638 0.656216 -0.336915 6 1 0 -2.070174 0.905567 -1.182935 7 6 0 -0.052876 0.289082 -0.907603 8 1 0 0.244765 1.100920 -1.574667 9 1 0 -0.160097 -0.604850 -1.522387 10 6 0 1.059132 0.073598 0.105313 11 1 0 1.212409 0.959470 0.722148 12 6 0 0.925837 -1.162936 0.965236 13 1 0 0.775842 -2.045726 0.343961 14 1 0 0.063882 -1.064665 1.621682 15 1 0 1.822387 -1.292651 1.568523 16 8 0 -2.034290 -0.409227 0.385408 17 8 0 -2.246671 -1.498500 -0.506939 18 1 0 -3.206049 -1.495426 -0.581163 19 8 0 2.270637 -0.035080 -0.711427 20 8 0 3.351117 0.100114 -0.003050 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089411 0.000000 3 H 1.767544 1.089597 0.000000 4 H 1.769288 1.088143 1.763991 0.000000 5 C 2.147528 1.518100 2.164209 2.156069 0.000000 6 H 2.529387 2.146645 3.057907 2.434429 1.094772 7 C 2.754306 2.561096 2.892056 3.491917 1.527737 8 H 2.625184 2.854492 3.362817 3.774784 2.122897 9 H 3.769176 3.477589 3.828128 4.284877 2.141756 10 C 3.247967 3.063812 2.838657 4.108581 2.586355 11 H 2.761526 2.753400 2.332388 3.813081 2.855132 12 C 4.309467 3.794345 3.310152 4.680802 3.242769 13 H 5.002364 4.443449 4.137982 5.272507 3.548662 14 H 4.107803 3.376647 2.775941 4.094848 3.000717 15 H 4.993710 4.573720 3.920223 5.478601 4.237036 16 O 3.287200 2.326243 2.554138 2.602299 1.425575 17 O 4.437017 3.607450 3.923693 3.879828 2.313524 18 H 4.825908 3.963307 4.384663 3.979663 2.805948 19 O 4.259234 4.331130 4.196531 5.403446 3.775055 20 O 4.964476 5.095666 4.739879 6.176477 4.816628 6 7 8 9 10 6 H 0.000000 7 C 2.127287 0.000000 8 H 2.355962 1.092083 0.000000 9 H 2.458654 1.090215 1.753937 0.000000 10 C 3.484870 1.519538 2.130943 2.143880 0.000000 11 H 3.795735 2.169437 2.496338 3.060850 1.090297 12 C 4.227225 2.563935 3.469872 2.771097 1.512036 13 H 4.375083 2.775701 3.723514 2.536802 2.151451 14 H 4.037560 2.871158 3.865117 3.185399 2.141388 15 H 5.249259 3.485641 4.254141 3.735912 2.142470 16 O 2.046869 2.466883 3.364005 2.681520 3.143380 17 O 2.503530 2.858097 3.755567 2.486672 3.711426 18 H 2.723438 3.637792 4.431273 3.310114 4.596179 19 O 4.466517 2.354204 2.477869 2.625025 1.465134 20 O 5.606361 3.527194 3.622294 3.890242 2.294698 11 12 13 14 15 11 H 0.000000 12 C 2.155417 0.000000 13 H 3.060199 1.089861 0.000000 14 H 2.495075 1.087909 1.761232 0.000000 15 H 2.482030 1.088385 1.778181 1.774019 0.000000 16 O 3.539461 3.109121 3.252182 2.521964 4.129668 17 O 4.417863 3.513505 3.187331 3.171419 4.572434 18 H 5.219953 4.424295 4.124820 3.966173 5.472425 19 O 2.040616 2.427292 2.718631 3.372420 2.642080 20 O 2.416293 2.900837 3.370028 3.847386 2.597432 16 17 18 19 20 16 O 0.000000 17 O 1.424045 0.000000 18 H 1.867379 0.962249 0.000000 19 O 4.458187 4.752840 5.669538 0.000000 20 O 5.423370 5.843348 6.773211 1.299044 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.889487 2.703430 0.051862 2 6 0 -1.404640 1.879525 0.544420 3 1 0 -0.892345 1.664272 1.481672 4 1 0 -2.420554 2.192646 0.776646 5 6 0 -1.416273 0.663546 -0.364364 6 1 0 -2.057681 0.861664 -1.229160 7 6 0 -0.043423 0.261489 -0.900663 8 1 0 0.260571 1.031198 -1.613250 9 1 0 -0.146803 -0.667968 -1.461012 10 6 0 1.060143 0.106943 0.132417 11 1 0 1.209551 1.028445 0.695674 12 6 0 0.918415 -1.075120 1.064561 13 1 0 0.772328 -1.993817 0.496713 14 1 0 0.051334 -0.936615 1.706849 15 1 0 1.809927 -1.168713 1.681838 16 8 0 -2.036025 -0.355720 0.416191 17 8 0 -2.242572 -1.496898 -0.410219 18 1 0 -3.201318 -1.497612 -0.492258 19 8 0 2.278036 -0.051922 -0.666404 20 8 0 3.352955 0.125137 0.041207 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7412651 0.8935012 0.7948627 ********************************************************************** 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 -- -19.36623 -19.32367 -19.32117 -19.31531 -10.35911 Alpha occ. eigenvalues -- -10.35352 -10.29738 -10.29454 -10.27793 -1.30162 Alpha occ. eigenvalues -- -1.24825 -1.03424 -0.98760 -0.88904 -0.84777 Alpha occ. eigenvalues -- -0.80690 -0.72518 -0.68418 -0.63382 -0.62426 Alpha occ. eigenvalues -- -0.60580 -0.58804 -0.56462 -0.56260 -0.52913 Alpha occ. eigenvalues -- -0.52355 -0.49837 -0.49118 -0.47978 -0.46746 Alpha occ. eigenvalues -- -0.45691 -0.44261 -0.42174 -0.40225 -0.36964 Alpha occ. eigenvalues -- -0.35905 -0.35718 Alpha virt. eigenvalues -- 0.02400 0.03339 0.03747 0.04359 0.05277 Alpha virt. eigenvalues -- 0.05637 0.05807 0.06087 0.06866 0.07810 Alpha virt. eigenvalues -- 0.08446 0.09340 0.09802 0.10973 0.11290 Alpha virt. eigenvalues -- 0.11531 0.12086 0.12429 0.12657 0.13139 Alpha virt. eigenvalues -- 0.13263 0.14163 0.14391 0.14737 0.15238 Alpha virt. eigenvalues -- 0.15990 0.16214 0.16570 0.17122 0.17408 Alpha virt. eigenvalues -- 0.17860 0.18695 0.19276 0.19679 0.20507 Alpha virt. eigenvalues -- 0.20736 0.22118 0.22290 0.22567 0.23139 Alpha virt. eigenvalues -- 0.23220 0.24033 0.24807 0.24895 0.25185 Alpha virt. eigenvalues -- 0.26194 0.26826 0.26918 0.27537 0.28311 Alpha virt. eigenvalues -- 0.28578 0.28756 0.29546 0.30490 0.30885 Alpha virt. eigenvalues -- 0.31119 0.31226 0.32062 0.32626 0.33164 Alpha virt. eigenvalues -- 0.33517 0.33959 0.34999 0.35263 0.35805 Alpha virt. eigenvalues -- 0.36064 0.36290 0.36903 0.37743 0.38328 Alpha virt. eigenvalues -- 0.38349 0.38722 0.39357 0.39773 0.40065 Alpha virt. eigenvalues -- 0.40292 0.40845 0.41243 0.41604 0.42022 Alpha virt. eigenvalues -- 0.42376 0.43389 0.44037 0.44242 0.44804 Alpha virt. eigenvalues -- 0.45623 0.46400 0.46808 0.47262 0.47758 Alpha virt. eigenvalues -- 0.49059 0.49140 0.49400 0.49825 0.50365 Alpha virt. eigenvalues -- 0.51050 0.51572 0.51788 0.52827 0.53431 Alpha virt. eigenvalues -- 0.53862 0.54644 0.55392 0.55497 0.55661 Alpha virt. eigenvalues -- 0.56465 0.56769 0.57674 0.57839 0.58340 Alpha virt. eigenvalues -- 0.59210 0.60111 0.60406 0.60971 0.62076 Alpha virt. eigenvalues -- 0.62585 0.62924 0.64046 0.64518 0.64763 Alpha virt. eigenvalues -- 0.66244 0.66601 0.67483 0.67737 0.69425 Alpha virt. eigenvalues -- 0.69814 0.70199 0.72439 0.72916 0.73285 Alpha virt. eigenvalues -- 0.74422 0.74805 0.75391 0.76404 0.76640 Alpha virt. eigenvalues -- 0.77557 0.78531 0.78904 0.79431 0.80371 Alpha virt. eigenvalues -- 0.80789 0.81162 0.81757 0.81996 0.82242 Alpha virt. eigenvalues -- 0.83332 0.83966 0.85365 0.85797 0.86527 Alpha virt. eigenvalues -- 0.86984 0.87643 0.87660 0.88271 0.89584 Alpha virt. eigenvalues -- 0.90297 0.90480 0.90709 0.91652 0.92015 Alpha virt. eigenvalues -- 0.92614 0.93012 0.93396 0.94520 0.95555 Alpha virt. eigenvalues -- 0.96073 0.96653 0.97411 0.97701 0.97763 Alpha virt. eigenvalues -- 0.98727 0.99763 1.00120 1.01159 1.01593 Alpha virt. eigenvalues -- 1.02399 1.02847 1.03530 1.04211 1.04536 Alpha virt. eigenvalues -- 1.05362 1.06006 1.06662 1.07276 1.07781 Alpha virt. eigenvalues -- 1.08740 1.09863 1.09982 1.10733 1.11364 Alpha virt. eigenvalues -- 1.12643 1.13041 1.13578 1.14231 1.15163 Alpha virt. eigenvalues -- 1.15493 1.15872 1.16903 1.17733 1.18429 Alpha virt. eigenvalues -- 1.18753 1.20357 1.20970 1.21190 1.21877 Alpha virt. eigenvalues -- 1.23165 1.23881 1.25059 1.25227 1.26727 Alpha virt. eigenvalues -- 1.27222 1.27452 1.29361 1.29648 1.31121 Alpha virt. eigenvalues -- 1.32358 1.33060 1.33682 1.35122 1.35628 Alpha virt. eigenvalues -- 1.36242 1.36758 1.38083 1.38784 1.39179 Alpha virt. eigenvalues -- 1.39931 1.40601 1.40917 1.41757 1.43162 Alpha virt. eigenvalues -- 1.43575 1.44692 1.45370 1.47090 1.47852 Alpha virt. eigenvalues -- 1.48780 1.48942 1.49665 1.50019 1.51025 Alpha virt. eigenvalues -- 1.51091 1.52726 1.52924 1.54055 1.54532 Alpha virt. eigenvalues -- 1.55559 1.56475 1.56726 1.57878 1.58417 Alpha virt. eigenvalues -- 1.59314 1.60487 1.60586 1.62268 1.62533 Alpha virt. eigenvalues -- 1.63532 1.63803 1.64260 1.64873 1.65976 Alpha virt. eigenvalues -- 1.67007 1.67786 1.68674 1.69877 1.70206 Alpha virt. eigenvalues -- 1.70870 1.71859 1.72548 1.73854 1.74295 Alpha virt. eigenvalues -- 1.74900 1.75728 1.76192 1.77454 1.77929 Alpha virt. eigenvalues -- 1.79237 1.79801 1.80291 1.80977 1.81583 Alpha virt. eigenvalues -- 1.82182 1.83490 1.84776 1.85190 1.85867 Alpha virt. eigenvalues -- 1.86692 1.87600 1.88224 1.90070 1.90748 Alpha virt. eigenvalues -- 1.90945 1.91768 1.92244 1.94559 1.95140 Alpha virt. eigenvalues -- 1.96014 1.96485 1.97792 1.98135 1.99201 Alpha virt. eigenvalues -- 1.99953 2.03093 2.05046 2.05855 2.06239 Alpha virt. eigenvalues -- 2.07657 2.07927 2.09206 2.09251 2.11631 Alpha virt. eigenvalues -- 2.12181 2.12814 2.13280 2.14399 2.14440 Alpha virt. eigenvalues -- 2.15726 2.16355 2.17632 2.18865 2.18975 Alpha virt. eigenvalues -- 2.21071 2.22196 2.23057 2.24651 2.25112 Alpha virt. eigenvalues -- 2.25940 2.27164 2.28718 2.30015 2.30361 Alpha virt. eigenvalues -- 2.31266 2.32663 2.33327 2.34597 2.35872 Alpha virt. eigenvalues -- 2.36659 2.37399 2.39140 2.41321 2.41956 Alpha virt. eigenvalues -- 2.43072 2.45225 2.45443 2.47226 2.47494 Alpha virt. eigenvalues -- 2.49657 2.51135 2.53774 2.54140 2.55638 Alpha virt. eigenvalues -- 2.58166 2.58743 2.59705 2.62800 2.64877 Alpha virt. eigenvalues -- 2.65334 2.66071 2.70512 2.72402 2.73267 Alpha virt. eigenvalues -- 2.74529 2.76284 2.77281 2.79903 2.80235 Alpha virt. eigenvalues -- 2.80893 2.82947 2.85322 2.88196 2.92120 Alpha virt. eigenvalues -- 2.93734 2.93948 2.96892 2.97531 2.99791 Alpha virt. eigenvalues -- 3.02340 3.02541 3.05329 3.07381 3.11667 Alpha virt. eigenvalues -- 3.12974 3.15407 3.17405 3.18409 3.18550 Alpha virt. eigenvalues -- 3.19886 3.22433 3.24864 3.26060 3.29330 Alpha virt. eigenvalues -- 3.30049 3.32852 3.33275 3.35613 3.37039 Alpha virt. eigenvalues -- 3.37276 3.38666 3.40031 3.42228 3.43996 Alpha virt. eigenvalues -- 3.45535 3.46474 3.48299 3.49760 3.50808 Alpha virt. eigenvalues -- 3.51616 3.52153 3.53998 3.54849 3.55648 Alpha virt. eigenvalues -- 3.56602 3.58482 3.60204 3.61095 3.61802 Alpha virt. eigenvalues -- 3.63641 3.65887 3.67688 3.68452 3.69502 Alpha virt. eigenvalues -- 3.71125 3.71990 3.72158 3.73826 3.74310 Alpha virt. eigenvalues -- 3.76814 3.78057 3.78371 3.80069 3.80959 Alpha virt. eigenvalues -- 3.82854 3.83155 3.85292 3.86345 3.88101 Alpha virt. eigenvalues -- 3.88537 3.90418 3.91673 3.92859 3.93755 Alpha virt. eigenvalues -- 3.95828 3.97246 3.98276 3.99513 4.00794 Alpha virt. eigenvalues -- 4.02033 4.04714 4.05504 4.06582 4.07194 Alpha virt. eigenvalues -- 4.08645 4.09224 4.11158 4.12434 4.13205 Alpha virt. eigenvalues -- 4.15349 4.16305 4.17202 4.18133 4.20011 Alpha virt. eigenvalues -- 4.20266 4.21960 4.22969 4.24251 4.26500 Alpha virt. eigenvalues -- 4.27650 4.30433 4.32931 4.33161 4.34798 Alpha virt. eigenvalues -- 4.35816 4.38309 4.39614 4.42281 4.43468 Alpha virt. eigenvalues -- 4.44984 4.46699 4.47486 4.48827 4.49974 Alpha virt. eigenvalues -- 4.53045 4.53698 4.55946 4.56641 4.57170 Alpha virt. eigenvalues -- 4.59075 4.60699 4.62063 4.63944 4.65307 Alpha virt. eigenvalues -- 4.66203 4.66957 4.69624 4.70725 4.72525 Alpha virt. eigenvalues -- 4.74037 4.75401 4.76601 4.78280 4.80156 Alpha virt. eigenvalues -- 4.81686 4.83607 4.85452 4.86334 4.89704 Alpha virt. eigenvalues -- 4.91631 4.94509 4.96319 4.97825 4.98317 Alpha virt. eigenvalues -- 5.00654 5.00781 5.00947 5.05628 5.06516 Alpha virt. eigenvalues -- 5.07940 5.09558 5.10145 5.11029 5.12885 Alpha virt. eigenvalues -- 5.14390 5.15609 5.18162 5.19725 5.21537 Alpha virt. eigenvalues -- 5.22194 5.23586 5.25102 5.26504 5.27541 Alpha virt. eigenvalues -- 5.28089 5.29430 5.33323 5.35286 5.36412 Alpha virt. eigenvalues -- 5.37761 5.40742 5.42683 5.43245 5.48834 Alpha virt. eigenvalues -- 5.51359 5.52993 5.53070 5.58129 5.60357 Alpha virt. eigenvalues -- 5.63430 5.65186 5.66223 5.66810 5.72791 Alpha virt. eigenvalues -- 5.74539 5.81262 5.85192 5.86608 5.89776 Alpha virt. eigenvalues -- 5.91740 5.93269 5.95615 5.97342 5.98661 Alpha virt. eigenvalues -- 6.01110 6.01962 6.04382 6.07832 6.12390 Alpha virt. eigenvalues -- 6.16702 6.20866 6.23447 6.26230 6.29486 Alpha virt. eigenvalues -- 6.30210 6.32694 6.34173 6.41507 6.42612 Alpha virt. eigenvalues -- 6.44145 6.47275 6.50509 6.51204 6.57054 Alpha virt. eigenvalues -- 6.58629 6.59929 6.60179 6.63458 6.64906 Alpha virt. eigenvalues -- 6.67419 6.70973 6.71496 6.74249 6.78159 Alpha virt. eigenvalues -- 6.79095 6.80998 6.81808 6.89489 6.92570 Alpha virt. eigenvalues -- 6.93599 6.95919 6.98972 7.00194 7.00955 Alpha virt. eigenvalues -- 7.03062 7.09184 7.11382 7.17084 7.19646 Alpha virt. eigenvalues -- 7.22483 7.27196 7.27880 7.29904 7.33235 Alpha virt. eigenvalues -- 7.40306 7.48476 7.49633 7.61192 7.72881 Alpha virt. eigenvalues -- 7.81982 7.84255 7.97024 8.21257 8.32141 Alpha virt. eigenvalues -- 8.36679 13.48057 14.93713 15.18190 15.49730 Alpha virt. eigenvalues -- 17.49207 17.57431 17.73889 18.43749 19.17982 Beta occ. eigenvalues -- -19.35722 -19.32367 -19.32117 -19.29856 -10.35913 Beta occ. eigenvalues -- -10.35386 -10.29735 -10.29453 -10.27769 -1.27307 Beta occ. eigenvalues -- -1.24824 -1.03409 -0.96339 -0.88067 -0.83814 Beta occ. eigenvalues -- -0.80633 -0.72029 -0.68158 -0.63301 -0.61263 Beta occ. eigenvalues -- -0.60070 -0.56028 -0.55725 -0.55092 -0.52574 Beta occ. eigenvalues -- -0.50548 -0.49400 -0.49089 -0.46724 -0.46471 Beta occ. eigenvalues -- -0.45504 -0.42904 -0.41919 -0.40196 -0.36684 Beta occ. eigenvalues -- -0.34151 Beta virt. eigenvalues -- -0.02485 0.02401 0.03360 0.03762 0.04390 Beta virt. eigenvalues -- 0.05347 0.05660 0.05825 0.06095 0.06905 Beta virt. eigenvalues -- 0.07894 0.08538 0.09365 0.09814 0.10994 Beta virt. eigenvalues -- 0.11306 0.11562 0.12130 0.12426 0.12757 Beta virt. eigenvalues -- 0.13191 0.13308 0.14181 0.14433 0.14757 Beta virt. eigenvalues -- 0.15316 0.16034 0.16266 0.16853 0.17148 Beta virt. eigenvalues -- 0.17466 0.17908 0.18752 0.19375 0.19731 Beta virt. eigenvalues -- 0.20529 0.20789 0.22241 0.22388 0.22586 Beta virt. eigenvalues -- 0.23242 0.23627 0.24425 0.24880 0.25089 Beta virt. eigenvalues -- 0.25254 0.26371 0.26911 0.27113 0.27606 Beta virt. eigenvalues -- 0.28330 0.28643 0.28865 0.29567 0.30532 Beta virt. eigenvalues -- 0.30917 0.31162 0.31307 0.32157 0.32882 Beta virt. eigenvalues -- 0.33182 0.33628 0.34118 0.35023 0.35295 Beta virt. eigenvalues -- 0.35841 0.36113 0.36346 0.36937 0.37805 Beta virt. eigenvalues -- 0.38362 0.38365 0.38764 0.39401 0.39797 Beta virt. eigenvalues -- 0.40100 0.40339 0.40869 0.41267 0.41635 Beta virt. eigenvalues -- 0.42029 0.42405 0.43422 0.44040 0.44298 Beta virt. eigenvalues -- 0.44819 0.45626 0.46415 0.46817 0.47325 Beta virt. eigenvalues -- 0.47787 0.49066 0.49155 0.49433 0.49835 Beta virt. eigenvalues -- 0.50471 0.51084 0.51586 0.51792 0.52862 Beta virt. eigenvalues -- 0.53480 0.53878 0.54670 0.55401 0.55507 Beta virt. eigenvalues -- 0.55689 0.56495 0.56804 0.57699 0.57871 Beta virt. eigenvalues -- 0.58353 0.59242 0.60134 0.60413 0.61000 Beta virt. eigenvalues -- 0.62131 0.62662 0.63010 0.64074 0.64578 Beta virt. eigenvalues -- 0.64979 0.66284 0.66671 0.67500 0.67787 Beta virt. eigenvalues -- 0.69475 0.69833 0.70363 0.72531 0.72974 Beta virt. eigenvalues -- 0.73333 0.74531 0.74848 0.75437 0.76429 Beta virt. eigenvalues -- 0.76961 0.77745 0.78606 0.79064 0.79478 Beta virt. eigenvalues -- 0.80425 0.80885 0.81197 0.81871 0.82033 Beta virt. eigenvalues -- 0.82581 0.83526 0.84059 0.85451 0.85864 Beta virt. eigenvalues -- 0.86566 0.87027 0.87674 0.87694 0.88287 Beta virt. eigenvalues -- 0.89711 0.90378 0.90581 0.90816 0.91706 Beta virt. eigenvalues -- 0.92101 0.92724 0.93096 0.93437 0.94600 Beta virt. eigenvalues -- 0.95627 0.96137 0.96745 0.97474 0.97741 Beta virt. eigenvalues -- 0.97830 0.98780 0.99811 1.00148 1.01256 Beta virt. eigenvalues -- 1.01593 1.02467 1.02943 1.03655 1.04277 Beta virt. eigenvalues -- 1.04684 1.05482 1.06042 1.06689 1.07324 Beta virt. eigenvalues -- 1.07844 1.08798 1.09923 1.09990 1.10801 Beta virt. eigenvalues -- 1.11428 1.12765 1.13061 1.13602 1.14299 Beta virt. eigenvalues -- 1.15185 1.15753 1.15892 1.16954 1.17788 Beta virt. eigenvalues -- 1.18477 1.18780 1.20369 1.21010 1.21215 Beta virt. eigenvalues -- 1.21932 1.23183 1.23948 1.25089 1.25248 Beta virt. eigenvalues -- 1.26763 1.27396 1.27516 1.29461 1.29672 Beta virt. eigenvalues -- 1.31212 1.32387 1.33149 1.33795 1.35200 Beta virt. eigenvalues -- 1.35640 1.36271 1.36881 1.38307 1.38838 Beta virt. eigenvalues -- 1.39305 1.40011 1.40685 1.41052 1.41968 Beta virt. eigenvalues -- 1.43275 1.43615 1.44740 1.45402 1.47190 Beta virt. eigenvalues -- 1.47938 1.48932 1.48974 1.49725 1.50078 Beta virt. eigenvalues -- 1.51087 1.51151 1.52780 1.52959 1.54127 Beta virt. eigenvalues -- 1.54577 1.55697 1.56594 1.56954 1.57934 Beta virt. eigenvalues -- 1.58485 1.59354 1.60501 1.60647 1.62333 Beta virt. eigenvalues -- 1.62703 1.63595 1.63926 1.64278 1.64923 Beta virt. eigenvalues -- 1.66001 1.67074 1.67841 1.68733 1.69963 Beta virt. eigenvalues -- 1.70270 1.70959 1.71893 1.72588 1.73914 Beta virt. eigenvalues -- 1.74380 1.74946 1.75846 1.76256 1.77484 Beta virt. eigenvalues -- 1.77992 1.79302 1.79851 1.80377 1.81076 Beta virt. eigenvalues -- 1.81623 1.82316 1.83520 1.84884 1.85249 Beta virt. eigenvalues -- 1.85953 1.86746 1.87703 1.88340 1.90158 Beta virt. eigenvalues -- 1.90817 1.91033 1.91847 1.92372 1.94654 Beta virt. eigenvalues -- 1.95242 1.96139 1.96647 1.97883 1.98313 Beta virt. eigenvalues -- 1.99314 2.00107 2.03200 2.05206 2.05910 Beta virt. eigenvalues -- 2.06621 2.08181 2.08341 2.09370 2.09981 Beta virt. eigenvalues -- 2.11848 2.12536 2.13162 2.13437 2.14542 Beta virt. eigenvalues -- 2.14810 2.15796 2.17133 2.18272 2.19157 Beta virt. eigenvalues -- 2.19248 2.21232 2.22622 2.23441 2.24915 Beta virt. eigenvalues -- 2.25441 2.26258 2.27671 2.29272 2.30253 Beta virt. eigenvalues -- 2.30598 2.31603 2.32933 2.33730 2.34712 Beta virt. eigenvalues -- 2.35986 2.36734 2.37581 2.39228 2.41536 Beta virt. eigenvalues -- 2.42050 2.43408 2.45412 2.45743 2.47321 Beta virt. eigenvalues -- 2.47707 2.50054 2.51341 2.54292 2.54330 Beta virt. eigenvalues -- 2.55701 2.58300 2.58962 2.59989 2.62905 Beta virt. eigenvalues -- 2.64982 2.65498 2.66335 2.70703 2.72681 Beta virt. eigenvalues -- 2.73513 2.74755 2.76575 2.77409 2.80226 Beta virt. eigenvalues -- 2.80341 2.81021 2.83093 2.85652 2.88379 Beta virt. eigenvalues -- 2.92482 2.93961 2.94190 2.97161 2.97742 Beta virt. eigenvalues -- 3.00120 3.02573 3.02802 3.05557 3.07679 Beta virt. eigenvalues -- 3.11906 3.13310 3.15540 3.17497 3.18637 Beta virt. eigenvalues -- 3.18685 3.20022 3.22546 3.25141 3.26343 Beta virt. eigenvalues -- 3.29553 3.30500 3.33031 3.33418 3.35831 Beta virt. eigenvalues -- 3.37307 3.37927 3.38790 3.40124 3.42290 Beta virt. eigenvalues -- 3.44137 3.45685 3.46529 3.48502 3.49823 Beta virt. eigenvalues -- 3.50864 3.51720 3.52270 3.54029 3.54942 Beta virt. eigenvalues -- 3.55688 3.56677 3.58507 3.60229 3.61174 Beta virt. eigenvalues -- 3.61835 3.63724 3.65920 3.67726 3.68506 Beta virt. eigenvalues -- 3.69552 3.71197 3.72027 3.72232 3.73864 Beta virt. eigenvalues -- 3.74350 3.76855 3.78091 3.78475 3.80097 Beta virt. eigenvalues -- 3.81007 3.82901 3.83192 3.85354 3.86371 Beta virt. eigenvalues -- 3.88152 3.88612 3.90521 3.91767 3.92930 Beta virt. eigenvalues -- 3.93956 3.95850 3.97309 3.98342 3.99565 Beta virt. eigenvalues -- 4.00838 4.02090 4.04779 4.05623 4.06851 Beta virt. eigenvalues -- 4.07260 4.08792 4.09254 4.11202 4.12491 Beta virt. eigenvalues -- 4.13272 4.15411 4.16352 4.17261 4.18214 Beta virt. eigenvalues -- 4.20159 4.20345 4.22001 4.23027 4.24446 Beta virt. eigenvalues -- 4.26615 4.27990 4.30641 4.33086 4.33866 Beta virt. eigenvalues -- 4.34890 4.36009 4.38377 4.39703 4.43270 Beta virt. eigenvalues -- 4.43649 4.45568 4.46883 4.47585 4.49617 Beta virt. eigenvalues -- 4.50155 4.53261 4.54078 4.56368 4.56822 Beta virt. eigenvalues -- 4.57209 4.59140 4.60921 4.62226 4.63975 Beta virt. eigenvalues -- 4.65892 4.66438 4.67178 4.69833 4.70787 Beta virt. eigenvalues -- 4.72619 4.74308 4.75701 4.77097 4.78508 Beta virt. eigenvalues -- 4.80238 4.81931 4.83817 4.85699 4.86656 Beta virt. eigenvalues -- 4.90106 4.91703 4.94586 4.96383 4.97938 Beta virt. eigenvalues -- 4.98420 5.00851 5.00900 5.01013 5.05669 Beta virt. eigenvalues -- 5.06541 5.08023 5.09592 5.10172 5.11054 Beta virt. eigenvalues -- 5.12928 5.14406 5.15673 5.18375 5.19825 Beta virt. eigenvalues -- 5.21621 5.22250 5.23645 5.25168 5.26548 Beta virt. eigenvalues -- 5.27580 5.28169 5.29462 5.33351 5.35365 Beta virt. eigenvalues -- 5.36433 5.37807 5.40765 5.42720 5.43268 Beta virt. eigenvalues -- 5.48895 5.51370 5.53044 5.53093 5.58174 Beta virt. eigenvalues -- 5.60392 5.63543 5.65369 5.66319 5.67003 Beta virt. eigenvalues -- 5.72826 5.75290 5.81326 5.85387 5.86631 Beta virt. eigenvalues -- 5.89963 5.91937 5.94175 5.96049 5.98008 Beta virt. eigenvalues -- 5.99262 6.01666 6.02168 6.04792 6.08389 Beta virt. eigenvalues -- 6.12927 6.16774 6.24220 6.25211 6.28810 Beta virt. eigenvalues -- 6.30343 6.32118 6.32943 6.34597 6.41713 Beta virt. eigenvalues -- 6.42909 6.46257 6.47903 6.51043 6.52494 Beta virt. eigenvalues -- 6.57396 6.58985 6.60367 6.61850 6.64557 Beta virt. eigenvalues -- 6.66205 6.67799 6.71152 6.73358 6.74809 Beta virt. eigenvalues -- 6.79585 6.81556 6.83405 6.85717 6.89525 Beta virt. eigenvalues -- 6.93087 6.94572 6.98971 7.00449 7.00876 Beta virt. eigenvalues -- 7.02702 7.03510 7.09254 7.11447 7.19486 Beta virt. eigenvalues -- 7.21669 7.23477 7.27793 7.28811 7.32374 Beta virt. eigenvalues -- 7.33325 7.41745 7.48530 7.52702 7.61201 Beta virt. eigenvalues -- 7.72885 7.82037 7.85235 7.98250 8.21270 Beta virt. eigenvalues -- 8.33137 8.36707 13.50953 14.95050 15.18279 Beta virt. eigenvalues -- 15.49740 17.49195 17.57455 17.73890 18.43755 Beta virt. eigenvalues -- 19.17984 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.346741 0.338265 -0.000088 -0.016704 0.020207 0.015018 2 C 0.338265 6.120372 0.300292 0.529825 -0.208454 -0.159711 3 H -0.000088 0.300292 0.459315 -0.045229 0.016700 0.003537 4 H -0.016704 0.529825 -0.045229 0.501419 -0.107767 -0.067698 5 C 0.020207 -0.208454 0.016700 -0.107767 5.766163 0.399539 6 H 0.015018 -0.159711 0.003537 -0.067698 0.399539 0.754345 7 C 0.006963 0.030091 -0.051423 0.007835 -0.070991 -0.125892 8 H -0.006927 0.046433 0.001718 0.007990 -0.067642 -0.068250 9 H 0.002780 0.004490 0.002518 0.000918 -0.142197 -0.032778 10 C 0.005901 -0.076967 -0.014452 0.006854 0.029778 -0.006204 11 H -0.008238 0.021594 -0.010606 0.006700 0.010645 -0.007731 12 C 0.001232 0.006122 0.007534 -0.001479 0.012779 0.009994 13 H 0.000049 -0.002998 -0.000688 -0.000349 0.021142 0.001433 14 H 0.000685 0.009047 0.005337 -0.000767 -0.033865 0.001426 15 H 0.000227 -0.001770 -0.000851 -0.000142 0.003075 0.000059 16 O -0.008694 0.067761 0.019490 0.024707 -0.059371 -0.171826 17 O 0.000589 0.012230 -0.003520 0.002411 -0.111239 -0.002793 18 H 0.000109 -0.009200 -0.001063 -0.001069 0.010578 0.016305 19 O -0.002575 0.006746 0.000727 0.000323 -0.003339 0.001364 20 O -0.000560 0.004432 0.002574 0.000200 -0.004083 0.000324 7 8 9 10 11 12 1 H 0.006963 -0.006927 0.002780 0.005901 -0.008238 0.001232 2 C 0.030091 0.046433 0.004490 -0.076967 0.021594 0.006122 3 H -0.051423 0.001718 0.002518 -0.014452 -0.010606 0.007534 4 H 0.007835 0.007990 0.000918 0.006854 0.006700 -0.001479 5 C -0.070991 -0.067642 -0.142197 0.029778 0.010645 0.012779 6 H -0.125892 -0.068250 -0.032778 -0.006204 -0.007731 0.009994 7 C 5.834772 0.352868 0.429049 0.005172 -0.069632 0.029195 8 H 0.352868 0.878669 -0.212143 -0.180871 -0.075352 0.043133 9 H 0.429049 -0.212143 0.857017 -0.009712 0.057100 -0.100876 10 C 0.005172 -0.180871 -0.009712 5.948294 0.305206 -0.236145 11 H -0.069632 -0.075352 0.057100 0.305206 0.746471 -0.174807 12 C 0.029195 0.043133 -0.100876 -0.236145 -0.174807 6.106411 13 H -0.004851 0.003804 -0.035474 -0.055029 -0.013911 0.408745 14 H 0.003537 0.000258 0.010786 0.070259 0.022893 0.294010 15 H -0.010779 0.006871 -0.013518 -0.100892 -0.072009 0.534790 16 O 0.059192 -0.014414 0.038613 -0.014202 0.004365 -0.022345 17 O -0.001584 0.042583 -0.088821 0.014029 -0.005375 0.013820 18 H 0.012426 -0.003371 0.006326 -0.001782 0.000020 -0.000987 19 O -0.015100 0.016637 -0.005803 -0.165261 -0.016747 0.076514 20 O -0.039219 -0.005473 -0.001157 -0.123779 0.087492 0.018222 13 14 15 16 17 18 1 H 0.000049 0.000685 0.000227 -0.008694 0.000589 0.000109 2 C -0.002998 0.009047 -0.001770 0.067761 0.012230 -0.009200 3 H -0.000688 0.005337 -0.000851 0.019490 -0.003520 -0.001063 4 H -0.000349 -0.000767 -0.000142 0.024707 0.002411 -0.001069 5 C 0.021142 -0.033865 0.003075 -0.059371 -0.111239 0.010578 6 H 0.001433 0.001426 0.000059 -0.171826 -0.002793 0.016305 7 C -0.004851 0.003537 -0.010779 0.059192 -0.001584 0.012426 8 H 0.003804 0.000258 0.006871 -0.014414 0.042583 -0.003371 9 H -0.035474 0.010786 -0.013518 0.038613 -0.088821 0.006326 10 C -0.055029 0.070259 -0.100892 -0.014202 0.014029 -0.001782 11 H -0.013911 0.022893 -0.072009 0.004365 -0.005375 0.000020 12 C 0.408745 0.294010 0.534790 -0.022345 0.013820 -0.000987 13 H 0.411312 -0.009316 -0.008213 0.003670 -0.007388 0.000778 14 H -0.009316 0.359033 -0.039344 0.007714 0.006362 -0.000763 15 H -0.008213 -0.039344 0.485733 -0.006382 0.006011 -0.000329 16 O 0.003670 0.007714 -0.006382 8.758590 -0.193179 0.014176 17 O -0.007388 0.006362 0.006011 -0.193179 8.469322 0.112682 18 H 0.000778 -0.000763 -0.000329 0.014176 0.112682 0.715832 19 O 0.024207 -0.011645 0.026971 -0.003273 0.001215 -0.000123 20 O 0.005228 0.001926 -0.018186 0.000849 -0.000314 0.000019 19 20 1 H -0.002575 -0.000560 2 C 0.006746 0.004432 3 H 0.000727 0.002574 4 H 0.000323 0.000200 5 C -0.003339 -0.004083 6 H 0.001364 0.000324 7 C -0.015100 -0.039219 8 H 0.016637 -0.005473 9 H -0.005803 -0.001157 10 C -0.165261 -0.123779 11 H -0.016747 0.087492 12 C 0.076514 0.018222 13 H 0.024207 0.005228 14 H -0.011645 0.001926 15 H 0.026971 -0.018186 16 O -0.003273 0.000849 17 O 0.001215 -0.000314 18 H -0.000123 0.000019 19 O 8.616611 -0.283393 20 O -0.283393 8.751844 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.001415 0.001984 0.000474 -0.001763 -0.001889 0.000535 2 C 0.001984 0.006997 0.000040 -0.004243 -0.004525 0.001094 3 H 0.000474 0.000040 0.000860 -0.001175 -0.000935 0.000361 4 H -0.001763 -0.004243 -0.001175 0.003944 0.002142 -0.000580 5 C -0.001889 -0.004525 -0.000935 0.002142 -0.000260 -0.003259 6 H 0.000535 0.001094 0.000361 -0.000580 -0.003259 0.002202 7 C -0.000037 0.001413 -0.000278 0.000776 -0.005225 0.001361 8 H 0.000917 0.003947 -0.000770 -0.000340 0.001280 -0.000652 9 H -0.000194 -0.003734 0.000698 -0.000251 0.012871 0.001317 10 C -0.000516 0.000701 0.001081 0.000514 -0.004253 -0.000139 11 H -0.000735 -0.003472 0.000307 -0.000286 0.006949 0.000138 12 C -0.000510 0.001368 -0.000424 0.000869 -0.007039 -0.001487 13 H -0.000012 0.000408 -0.000011 0.000095 -0.001555 -0.000271 14 H 0.000116 -0.000754 0.000248 -0.000201 0.001875 0.000217 15 H -0.000051 0.000909 0.000008 0.000177 -0.001647 -0.000151 16 O -0.000238 -0.001807 0.000232 0.000737 0.002820 -0.000850 17 O 0.000021 0.000447 -0.000077 -0.000060 -0.001232 0.000102 18 H 0.000009 0.000057 0.000015 -0.000009 0.000019 0.000005 19 O 0.000192 -0.000257 -0.000377 -0.000103 0.003662 0.000012 20 O 0.000010 -0.000197 0.000322 -0.000007 -0.001001 0.000006 7 8 9 10 11 12 1 H -0.000037 0.000917 -0.000194 -0.000516 -0.000735 -0.000510 2 C 0.001413 0.003947 -0.003734 0.000701 -0.003472 0.001368 3 H -0.000278 -0.000770 0.000698 0.001081 0.000307 -0.000424 4 H 0.000776 -0.000340 -0.000251 0.000514 -0.000286 0.000869 5 C -0.005225 0.001280 0.012871 -0.004253 0.006949 -0.007039 6 H 0.001361 -0.000652 0.001317 -0.000139 0.000138 -0.001487 7 C 0.033830 0.001294 -0.001854 -0.022567 -0.011905 -0.001305 8 H 0.001294 0.013425 -0.006525 -0.009718 0.001297 -0.003396 9 H -0.001854 -0.006525 -0.007181 -0.008413 -0.004631 0.011942 10 C -0.022567 -0.009718 -0.008413 0.003663 -0.003522 0.026681 11 H -0.011905 0.001297 -0.004631 -0.003522 0.007935 0.012045 12 C -0.001305 -0.003396 0.011942 0.026681 0.012045 -0.010170 13 H 0.001481 -0.000612 0.001866 -0.000274 0.001907 -0.004280 14 H 0.000356 0.000231 -0.001131 -0.006966 -0.004503 0.008517 15 H -0.001616 -0.000519 0.001631 0.014413 0.006163 -0.011154 16 O -0.000663 -0.001886 0.000992 -0.004020 -0.000783 0.002517 17 O 0.000306 0.000358 0.000203 0.001593 0.000311 -0.000912 18 H -0.000092 -0.000014 0.000025 -0.000134 -0.000016 0.000019 19 O 0.022645 0.001682 0.002919 -0.017676 -0.009716 -0.015143 20 O -0.009755 0.000139 0.000015 0.012245 0.003349 0.001164 13 14 15 16 17 18 1 H -0.000012 0.000116 -0.000051 -0.000238 0.000021 0.000009 2 C 0.000408 -0.000754 0.000909 -0.001807 0.000447 0.000057 3 H -0.000011 0.000248 0.000008 0.000232 -0.000077 0.000015 4 H 0.000095 -0.000201 0.000177 0.000737 -0.000060 -0.000009 5 C -0.001555 0.001875 -0.001647 0.002820 -0.001232 0.000019 6 H -0.000271 0.000217 -0.000151 -0.000850 0.000102 0.000005 7 C 0.001481 0.000356 -0.001616 -0.000663 0.000306 -0.000092 8 H -0.000612 0.000231 -0.000519 -0.001886 0.000358 -0.000014 9 H 0.001866 -0.001131 0.001631 0.000992 0.000203 0.000025 10 C -0.000274 -0.006966 0.014413 -0.004020 0.001593 -0.000134 11 H 0.001907 -0.004503 0.006163 -0.000783 0.000311 -0.000016 12 C -0.004280 0.008517 -0.011154 0.002517 -0.000912 0.000019 13 H 0.001700 0.000902 -0.001268 0.000670 -0.000273 0.000001 14 H 0.000902 -0.004830 0.005258 -0.000487 0.000236 -0.000014 15 H -0.001268 0.005258 -0.012245 0.000301 -0.000152 0.000005 16 O 0.000670 -0.000487 0.000301 0.003172 -0.001153 0.000246 17 O -0.000273 0.000236 -0.000152 -0.001153 0.000741 -0.000327 18 H 0.000001 -0.000014 0.000005 0.000246 -0.000327 0.000185 19 O 0.003913 0.000653 -0.005516 0.000192 -0.000073 0.000007 20 O -0.003985 0.000970 0.001603 0.000052 0.000002 -0.000002 19 20 1 H 0.000192 0.000010 2 C -0.000257 -0.000197 3 H -0.000377 0.000322 4 H -0.000103 -0.000007 5 C 0.003662 -0.001001 6 H 0.000012 0.000006 7 C 0.022645 -0.009755 8 H 0.001682 0.000139 9 H 0.002919 0.000015 10 C -0.017676 0.012245 11 H -0.009716 0.003349 12 C -0.015143 0.001164 13 H 0.003913 -0.003985 14 H 0.000653 0.000970 15 H -0.005516 0.001603 16 O 0.000192 0.000052 17 O -0.000073 0.000002 18 H 0.000007 -0.000002 19 O 0.472515 -0.165263 20 O -0.165263 0.867339 Mulliken charges and spin densities: 1 2 1 H 0.305020 -0.000273 2 C -1.038600 0.000375 3 H 0.308178 0.000600 4 H 0.152022 0.000236 5 C 0.518343 -0.001204 6 H 0.439537 -0.000039 7 C -0.381629 0.008166 8 H 0.233481 0.000137 9 H 0.232880 0.000565 10 C 0.599801 -0.017306 11 H 0.191922 0.000832 12 C -1.025862 0.009301 13 H 0.257848 0.000399 14 H 0.302429 0.000695 15 H 0.208679 -0.003851 16 O -0.505439 0.000044 17 O -0.267039 0.000062 18 H 0.129435 -0.000015 19 O -0.264056 0.294269 20 O -0.396948 0.707009 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.273380 0.000938 5 C 0.957880 -0.001243 7 C 0.084732 0.008867 10 C 0.791723 -0.016474 12 C -0.256907 0.006543 16 O -0.505439 0.000044 17 O -0.137604 0.000046 19 O -0.264056 0.294269 20 O -0.396948 0.707009 Electronic spatial extent (au): = 1485.5999 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.0129 Y= 1.2297 Z= -0.3241 Tot= 4.2096 Quadrupole moment (field-independent basis, Debye-Ang): XX= -59.6847 YY= -52.5066 ZZ= -54.5378 XY= -0.1852 XZ= 4.2100 YZ= 0.0354 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.1084 YY= 3.0698 ZZ= 1.0386 XY= -0.1852 XZ= 4.2100 YZ= 0.0354 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -74.3581 YYY= -3.2813 ZZZ= -1.9789 XYY= -2.0808 XXY= -12.8725 XXZ= -5.7651 XZZ= -0.2049 YZZ= -1.3352 YYZ= -2.1923 XYZ= -3.5424 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1181.3855 YYYY= -403.5295 ZZZZ= -222.3477 XXXY= 62.4882 XXXZ= 36.8805 YYYX= 20.0251 YYYZ= 3.1243 ZZZX= -1.0988 ZZZY= 0.7893 XXYY= -236.7092 XXZZ= -235.5231 YYZZ= -103.5259 XXYZ= 8.1956 YYXZ= 1.5675 ZZXY= 5.2455 N-N= 4.985670425575D+02 E-N=-2.164121807814D+03 KE= 4.950174517777D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00001 0.03157 0.01127 0.01053 2 C(13) 0.00025 0.28455 0.10153 0.09492 3 H(1) 0.00001 0.02364 0.00844 0.00789 4 H(1) 0.00002 0.09429 0.03364 0.03145 5 C(13) -0.00057 -0.64147 -0.22889 -0.21397 6 H(1) -0.00003 -0.13177 -0.04702 -0.04396 7 C(13) 0.00054 0.61158 0.21823 0.20400 8 H(1) -0.00009 -0.39708 -0.14169 -0.13245 9 H(1) -0.00010 -0.43029 -0.15354 -0.14353 10 C(13) -0.01021 -11.48067 -4.09659 -3.82954 11 H(1) 0.00294 13.12656 4.68388 4.37855 12 C(13) 0.00480 5.39331 1.92447 1.79901 13 H(1) -0.00018 -0.82442 -0.29417 -0.27500 14 H(1) -0.00016 -0.69522 -0.24807 -0.23190 15 H(1) -0.00029 -1.29552 -0.46227 -0.43214 16 O(17) 0.00001 -0.00500 -0.00179 -0.00167 17 O(17) 0.00000 0.00274 0.00098 0.00091 18 H(1) 0.00000 -0.00852 -0.00304 -0.00284 19 O(17) 0.04031 -24.43774 -8.71999 -8.15155 20 O(17) 0.03967 -24.04501 -8.57986 -8.02055 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.001418 -0.000016 -0.001402 2 Atom 0.002010 -0.000748 -0.001261 3 Atom 0.001794 -0.000982 -0.000812 4 Atom 0.001091 -0.000432 -0.000659 5 Atom 0.002485 -0.001204 -0.001281 6 Atom 0.001995 -0.000953 -0.001042 7 Atom 0.010978 -0.004906 -0.006072 8 Atom 0.006044 -0.003420 -0.002624 9 Atom 0.006390 -0.003510 -0.002881 10 Atom 0.014593 -0.011351 -0.003242 11 Atom 0.008776 -0.006144 -0.002632 12 Atom -0.006150 -0.002458 0.008608 13 Atom 0.000989 0.002825 -0.003815 14 Atom 0.003095 -0.002945 -0.000151 15 Atom 0.000028 -0.004221 0.004193 16 Atom 0.002904 -0.001538 -0.001366 17 Atom 0.001713 -0.000773 -0.000940 18 Atom 0.001067 -0.000488 -0.000579 19 Atom -0.808577 1.523028 -0.714451 20 Atom -1.513252 2.762144 -1.248891 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.001986 -0.000252 0.000178 2 Atom -0.001426 -0.000634 0.000290 3 Atom -0.001387 -0.001517 0.000644 4 Atom -0.000727 -0.000357 0.000143 5 Atom -0.000391 0.000430 -0.000122 6 Atom -0.000510 0.000547 -0.000095 7 Atom 0.000619 0.002719 0.000466 8 Atom -0.004414 0.005421 -0.002316 9 Atom 0.002334 0.003901 0.000822 10 Atom -0.001070 -0.008345 -0.001667 11 Atom -0.009549 -0.009820 0.005718 12 Atom 0.003785 -0.004881 -0.018308 13 Atom 0.006530 -0.002592 -0.002387 14 Atom 0.001133 -0.004310 -0.001387 15 Atom 0.005624 -0.007378 -0.007601 16 Atom 0.000381 -0.001101 -0.000018 17 Atom 0.000801 0.000105 -0.000040 18 Atom 0.000413 0.000066 0.000017 19 Atom -0.064850 -0.028163 -0.536590 20 Atom -0.086024 0.000782 -1.014650 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0014 -0.760 -0.271 -0.254 0.0266 -0.0882 0.9957 1 H(1) Bbb -0.0014 -0.752 -0.268 -0.251 0.5771 0.8147 0.0567 Bcc 0.0028 1.512 0.540 0.504 0.8162 -0.5732 -0.0726 Baa -0.0014 -0.187 -0.067 -0.062 -0.0278 -0.4608 0.8871 2 C(13) Bbb -0.0013 -0.180 -0.064 -0.060 0.4209 0.7995 0.4285 Bcc 0.0027 0.367 0.131 0.122 0.9067 -0.3853 -0.1717 Baa -0.0016 -0.832 -0.297 -0.278 0.2712 0.9295 -0.2499 3 H(1) Bbb -0.0015 -0.804 -0.287 -0.268 0.4516 0.1064 0.8858 Bcc 0.0031 1.637 0.584 0.546 0.8500 -0.3531 -0.3909 Baa -0.0007 -0.389 -0.139 -0.130 0.1817 -0.0279 0.9830 4 H(1) Bbb -0.0007 -0.386 -0.138 -0.129 0.3646 0.9303 -0.0410 Bcc 0.0015 0.775 0.277 0.259 0.9133 -0.3658 -0.1792 Baa -0.0014 -0.185 -0.066 -0.062 -0.0439 0.5109 0.8585 5 C(13) Bbb -0.0012 -0.161 -0.057 -0.054 0.1488 0.8531 -0.5001 Bcc 0.0026 0.346 0.123 0.115 0.9879 -0.1058 0.1135 Baa -0.0011 -0.607 -0.217 -0.202 -0.1628 0.0560 0.9851 6 H(1) Bbb -0.0010 -0.554 -0.198 -0.185 0.1706 0.9850 -0.0278 Bcc 0.0022 1.161 0.414 0.387 0.9718 -0.1635 0.1699 Baa -0.0066 -0.882 -0.315 -0.294 -0.1420 -0.2169 0.9658 7 C(13) Bbb -0.0049 -0.651 -0.232 -0.217 -0.0739 0.9753 0.2082 Bcc 0.0114 1.534 0.547 0.512 0.9871 0.0418 0.1545 Baa -0.0054 -2.873 -1.025 -0.958 -0.1097 0.6449 0.7564 8 H(1) Bbb -0.0051 -2.698 -0.963 -0.900 0.5210 0.6853 -0.5088 Bcc 0.0104 5.571 1.988 1.858 0.8465 -0.3383 0.4112 Baa -0.0043 -2.298 -0.820 -0.766 -0.3590 0.0931 0.9287 9 H(1) Bbb -0.0040 -2.147 -0.766 -0.716 -0.1588 0.9744 -0.1591 Bcc 0.0083 4.445 1.586 1.483 0.9197 0.2045 0.3351 Baa -0.0120 -1.616 -0.577 -0.539 0.1335 0.9429 0.3052 10 C(13) Bbb -0.0059 -0.785 -0.280 -0.262 0.3414 -0.3329 0.8790 Bcc 0.0179 2.401 0.857 0.801 0.9304 -0.0131 -0.3663 Baa -0.0110 -5.882 -2.099 -1.962 0.3145 0.9144 -0.2551 11 H(1) Bbb -0.0083 -4.414 -1.575 -1.472 0.5223 0.0577 0.8508 Bcc 0.0193 10.296 3.674 3.434 0.7926 -0.4008 -0.4595 Baa -0.0161 -2.154 -0.769 -0.719 -0.0145 0.8042 0.5942 12 C(13) Bbb -0.0074 -0.998 -0.356 -0.333 0.9789 -0.1098 0.1725 Bcc 0.0235 3.152 1.125 1.051 -0.2040 -0.5841 0.7856 Baa -0.0051 -2.717 -0.969 -0.906 0.6343 -0.3096 0.7084 13 H(1) Bbb -0.0043 -2.314 -0.826 -0.772 -0.4343 0.6153 0.6578 Bcc 0.0094 5.031 1.795 1.678 0.6395 0.7249 -0.2558 Baa -0.0037 -1.968 -0.702 -0.657 0.2680 0.7403 0.6165 14 H(1) Bbb -0.0027 -1.444 -0.515 -0.482 -0.5320 0.6473 -0.5459 Bcc 0.0064 3.413 1.218 1.138 0.8032 0.1816 -0.5673 Baa -0.0090 -4.796 -1.711 -1.600 -0.2502 0.8927 0.3748 15 H(1) Bbb -0.0056 -2.963 -1.057 -0.988 0.8056 -0.0228 0.5920 Bcc 0.0145 7.759 2.768 2.588 -0.5371 -0.4500 0.7135 Baa -0.0017 0.122 0.043 0.041 0.2387 -0.5407 0.8066 16 O(17) Bbb -0.0015 0.110 0.039 0.037 0.0630 0.8375 0.5428 Bcc 0.0032 -0.232 -0.083 -0.077 0.9691 0.0787 -0.2340 Baa -0.0011 0.076 0.027 0.025 -0.2543 0.8083 0.5310 17 O(17) Bbb -0.0009 0.065 0.023 0.022 0.1244 -0.5172 0.8468 Bcc 0.0020 -0.141 -0.050 -0.047 0.9591 0.2814 0.0310 Baa -0.0006 -0.315 -0.112 -0.105 -0.2414 0.9704 -0.0031 18 H(1) Bbb -0.0006 -0.310 -0.111 -0.104 -0.0386 -0.0064 0.9992 Bcc 0.0012 0.626 0.223 0.209 0.9697 0.2413 0.0390 Baa -0.8671 62.741 22.388 20.928 0.5903 0.1920 0.7840 19 O(17) Bbb -0.7793 56.389 20.121 18.810 0.8069 -0.1124 -0.5799 Bcc 1.6464 -119.131 -42.509 -39.738 -0.0232 0.9749 -0.2213 Baa -1.5255 110.383 39.387 36.820 0.8738 0.1285 0.4689 20 O(17) Bbb -1.4803 107.112 38.220 35.729 -0.4859 0.1940 0.8522 Bcc 3.0058 -217.495 -77.608 -72.548 -0.0186 0.9726 -0.2319 --------------------------------------------------------------------------------- 1\1\GINC-NODE352\FOpt\UwB97XD\Aug-CC-pVTZ\C5H11O4(2)\ROOT\11-Aug-2017\ 0\\# opt freq int=ultrafine wb97xd/aug-cc-pvtz\\Titel\\0,2\H,-0.893019 2374,2.6677879713,0.1978915118\C,-1.4035541653,1.814921672,0.643749655 6\H,-0.8835272293,1.5439192585,1.5620908967\H,-2.4177876196,2.11214570 68,0.9026770058\C,-1.4216378339,0.6562164043,-0.3369146657\H,-2.070173 8731,0.9055672553,-1.1829354507\C,-0.0528763348,0.289081847,-0.9076030 958\H,0.2447649969,1.1009200286,-1.5746669164\H,-0.1600967537,-0.60484 97253,-1.5223869997\C,1.0591324795,0.0735981745,0.105313226\H,1.212409 3893,0.9594695344,0.7221480799\C,0.9258374404,-1.1629363825,0.96523575 58\H,0.775842056,-2.0457258574,0.3439614874\H,0.0638819688,-1.06466549 46,1.6216821342\H,1.8223871163,-1.2926511717,1.5685228749\O,-2.0342901 13,-0.4092274294,0.3854075119\O,-2.2466714563,-1.4985000025,-0.5069394 016\H,-3.2060487773,-1.4954264223,-0.5811634616\O,2.2706367543,-0.0350 79715,-0.7114274592\O,3.3511171923,0.1001143482,-0.0030496891\\Version =EM64L-G09RevD.01\State=2-A\HF=-497.8649756\S2=0.75463\S2-1=0.\S2A=0.7 50014\RMSD=3.674e-09\RMSF=3.733e-05\Dipole=-1.5801292,0.4886791,-0.085 2837\Quadrupole=-3.0033364,2.2727719,0.7305645,-0.3326301,3.1462009,0. 1239501\PG=C01 [X(C5H11O4)]\\@ THERE'S NOTHING SO GREAT AS THE GREAT OUTDOORS. -- ZIGGY Job cpu time: 2 days 5 hours 34 minutes 11.7 seconds. File lengths (MBytes): RWF= 472 Int= 0 D2E= 0 Chk= 39 Scr= 1 Normal termination of Gaussian 09 at Fri Aug 11 03:55:12 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-r032.chk" ----- Titel ----- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. H,0,-0.8930192374,2.6677879713,0.1978915118 C,0,-1.4035541653,1.814921672,0.6437496556 H,0,-0.8835272293,1.5439192585,1.5620908967 H,0,-2.4177876196,2.1121457068,0.9026770058 C,0,-1.4216378339,0.6562164043,-0.3369146657 H,0,-2.0701738731,0.9055672553,-1.1829354507 C,0,-0.0528763348,0.289081847,-0.9076030958 H,0,0.2447649969,1.1009200286,-1.5746669164 H,0,-0.1600967537,-0.6048497253,-1.5223869997 C,0,1.0591324795,0.0735981745,0.105313226 H,0,1.2124093893,0.9594695344,0.7221480799 C,0,0.9258374404,-1.1629363825,0.9652357558 H,0,0.775842056,-2.0457258574,0.3439614874 H,0,0.0638819688,-1.0646654946,1.6216821342 H,0,1.8223871163,-1.2926511717,1.5685228749 O,0,-2.034290113,-0.4092274294,0.3854075119 O,0,-2.2466714563,-1.4985000025,-0.5069394016 H,0,-3.2060487773,-1.4954264223,-0.5811634616 O,0,2.2706367543,-0.035079715,-0.7114274592 O,0,3.3511171923,0.1001143482,-0.0030496891 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0894 calculate D2E/DX2 analytically ! ! R2 R(2,3) 1.0896 calculate D2E/DX2 analytically ! ! R3 R(2,4) 1.0881 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.5181 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.0948 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.5277 calculate D2E/DX2 analytically ! ! R7 R(5,16) 1.4256 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0921 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.0902 calculate D2E/DX2 analytically ! ! R10 R(7,10) 1.5195 calculate D2E/DX2 analytically ! ! R11 R(10,11) 1.0903 calculate D2E/DX2 analytically ! ! R12 R(10,12) 1.512 calculate D2E/DX2 analytically ! ! R13 R(10,19) 1.4651 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.0899 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.0879 calculate D2E/DX2 analytically ! ! R16 R(12,15) 1.0884 calculate D2E/DX2 analytically ! ! R17 R(16,17) 1.424 calculate D2E/DX2 analytically ! ! R18 R(17,18) 0.9622 calculate D2E/DX2 analytically ! ! R19 R(19,20) 1.299 calculate D2E/DX2 analytically ! ! A1 A(1,2,3) 108.4206 calculate D2E/DX2 analytically ! ! A2 A(1,2,4) 108.6841 calculate D2E/DX2 analytically ! ! A3 A(1,2,5) 109.8 calculate D2E/DX2 analytically ! ! A4 A(3,2,4) 108.1938 calculate D2E/DX2 analytically ! ! A5 A(3,2,5) 111.1186 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 110.5542 calculate D2E/DX2 analytically ! ! A7 A(2,5,6) 109.4155 calculate D2E/DX2 analytically ! ! A8 A(2,5,7) 114.4599 calculate D2E/DX2 analytically ! ! A9 A(2,5,16) 104.3741 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 107.2661 calculate D2E/DX2 analytically ! ! A11 A(6,5,16) 107.8906 calculate D2E/DX2 analytically ! ! A12 A(7,5,16) 113.2477 calculate D2E/DX2 analytically ! ! A13 A(5,7,8) 107.0802 calculate D2E/DX2 analytically ! ! A14 A(5,7,9) 108.6377 calculate D2E/DX2 analytically ! ! A15 A(5,7,10) 116.1502 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 106.9719 calculate D2E/DX2 analytically ! ! A17 A(8,7,10) 108.2483 calculate D2E/DX2 analytically ! ! A18 A(9,7,10) 109.3656 calculate D2E/DX2 analytically ! ! A19 A(7,10,11) 111.3943 calculate D2E/DX2 analytically ! ! A20 A(7,10,12) 115.5032 calculate D2E/DX2 analytically ! ! A21 A(7,10,19) 104.1256 calculate D2E/DX2 analytically ! ! A22 A(11,10,12) 110.7998 calculate D2E/DX2 analytically ! ! A23 A(11,10,19) 105.0344 calculate D2E/DX2 analytically ! ! A24 A(12,10,19) 109.2243 calculate D2E/DX2 analytically ! ! A25 A(10,12,13) 110.5087 calculate D2E/DX2 analytically ! ! A26 A(10,12,14) 109.8245 calculate D2E/DX2 analytically ! ! A27 A(10,12,15) 109.8821 calculate D2E/DX2 analytically ! ! A28 A(13,12,14) 107.9443 calculate D2E/DX2 analytically ! ! A29 A(13,12,15) 109.4394 calculate D2E/DX2 analytically ! ! A30 A(14,12,15) 109.2055 calculate D2E/DX2 analytically ! ! A31 A(5,16,17) 108.5583 calculate D2E/DX2 analytically ! ! A32 A(16,17,18) 101.2206 calculate D2E/DX2 analytically ! ! A33 A(10,19,20) 112.0901 calculate D2E/DX2 analytically ! ! D1 D(1,2,5,6) -68.1982 calculate D2E/DX2 analytically ! ! D2 D(1,2,5,7) 52.2038 calculate D2E/DX2 analytically ! ! D3 D(1,2,5,16) 176.5514 calculate D2E/DX2 analytically ! ! D4 D(3,2,5,6) 171.8626 calculate D2E/DX2 analytically ! ! D5 D(3,2,5,7) -67.7354 calculate D2E/DX2 analytically ! ! D6 D(3,2,5,16) 56.6122 calculate D2E/DX2 analytically ! ! D7 D(4,2,5,6) 51.7107 calculate D2E/DX2 analytically ! ! D8 D(4,2,5,7) 172.1127 calculate D2E/DX2 analytically ! ! D9 D(4,2,5,16) -63.5397 calculate D2E/DX2 analytically ! ! D10 D(2,5,7,8) -69.994 calculate D2E/DX2 analytically ! ! D11 D(2,5,7,9) 174.7982 calculate D2E/DX2 analytically ! ! D12 D(2,5,7,10) 51.0569 calculate D2E/DX2 analytically ! ! D13 D(6,5,7,8) 51.5941 calculate D2E/DX2 analytically ! ! D14 D(6,5,7,9) -63.6137 calculate D2E/DX2 analytically ! ! D15 D(6,5,7,10) 172.645 calculate D2E/DX2 analytically ! ! D16 D(16,5,7,8) 170.518 calculate D2E/DX2 analytically ! ! D17 D(16,5,7,9) 55.3103 calculate D2E/DX2 analytically ! ! D18 D(16,5,7,10) -68.431 calculate D2E/DX2 analytically ! ! D19 D(2,5,16,17) 172.9521 calculate D2E/DX2 analytically ! ! D20 D(6,5,16,17) 56.636 calculate D2E/DX2 analytically ! ! D21 D(7,5,16,17) -61.9272 calculate D2E/DX2 analytically ! ! D22 D(5,7,10,11) -58.1205 calculate D2E/DX2 analytically ! ! D23 D(5,7,10,12) 69.4296 calculate D2E/DX2 analytically ! ! D24 D(5,7,10,19) -170.8188 calculate D2E/DX2 analytically ! ! D25 D(8,7,10,11) 62.3049 calculate D2E/DX2 analytically ! ! D26 D(8,7,10,12) -170.145 calculate D2E/DX2 analytically ! ! D27 D(8,7,10,19) -50.3934 calculate D2E/DX2 analytically ! ! D28 D(9,7,10,11) 178.5162 calculate D2E/DX2 analytically ! ! D29 D(9,7,10,12) -53.9337 calculate D2E/DX2 analytically ! ! D30 D(9,7,10,19) 65.8179 calculate D2E/DX2 analytically ! ! D31 D(7,10,12,13) 52.3228 calculate D2E/DX2 analytically ! ! D32 D(7,10,12,14) -66.6578 calculate D2E/DX2 analytically ! ! D33 D(7,10,12,15) 173.1952 calculate D2E/DX2 analytically ! ! D34 D(11,10,12,13) -179.8303 calculate D2E/DX2 analytically ! ! D35 D(11,10,12,14) 61.1891 calculate D2E/DX2 analytically ! ! D36 D(11,10,12,15) -58.9579 calculate D2E/DX2 analytically ! ! D37 D(19,10,12,13) -64.5952 calculate D2E/DX2 analytically ! ! D38 D(19,10,12,14) 176.4241 calculate D2E/DX2 analytically ! ! D39 D(19,10,12,15) 56.2772 calculate D2E/DX2 analytically ! ! D40 D(7,10,19,20) 164.4401 calculate D2E/DX2 analytically ! ! D41 D(11,10,19,20) 47.2409 calculate D2E/DX2 analytically ! ! D42 D(12,10,19,20) -71.6449 calculate D2E/DX2 analytically ! ! D43 D(5,16,17,18) -110.462 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.893019 2.667788 0.197892 2 6 0 -1.403554 1.814922 0.643750 3 1 0 -0.883527 1.543919 1.562091 4 1 0 -2.417788 2.112146 0.902677 5 6 0 -1.421638 0.656216 -0.336915 6 1 0 -2.070174 0.905567 -1.182935 7 6 0 -0.052876 0.289082 -0.907603 8 1 0 0.244765 1.100920 -1.574667 9 1 0 -0.160097 -0.604850 -1.522387 10 6 0 1.059132 0.073598 0.105313 11 1 0 1.212409 0.959470 0.722148 12 6 0 0.925837 -1.162936 0.965236 13 1 0 0.775842 -2.045726 0.343961 14 1 0 0.063882 -1.064665 1.621682 15 1 0 1.822387 -1.292651 1.568523 16 8 0 -2.034290 -0.409227 0.385408 17 8 0 -2.246671 -1.498500 -0.506939 18 1 0 -3.206049 -1.495426 -0.581163 19 8 0 2.270637 -0.035080 -0.711427 20 8 0 3.351117 0.100114 -0.003050 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089411 0.000000 3 H 1.767544 1.089597 0.000000 4 H 1.769288 1.088143 1.763991 0.000000 5 C 2.147528 1.518100 2.164209 2.156069 0.000000 6 H 2.529387 2.146645 3.057907 2.434429 1.094772 7 C 2.754306 2.561096 2.892056 3.491917 1.527737 8 H 2.625184 2.854492 3.362817 3.774784 2.122897 9 H 3.769176 3.477589 3.828128 4.284877 2.141756 10 C 3.247967 3.063812 2.838657 4.108581 2.586355 11 H 2.761526 2.753400 2.332388 3.813081 2.855132 12 C 4.309467 3.794345 3.310152 4.680802 3.242769 13 H 5.002364 4.443449 4.137982 5.272507 3.548662 14 H 4.107803 3.376647 2.775941 4.094848 3.000717 15 H 4.993710 4.573720 3.920223 5.478601 4.237036 16 O 3.287200 2.326243 2.554138 2.602299 1.425575 17 O 4.437017 3.607450 3.923693 3.879828 2.313524 18 H 4.825908 3.963307 4.384663 3.979663 2.805948 19 O 4.259234 4.331130 4.196531 5.403446 3.775055 20 O 4.964476 5.095666 4.739879 6.176477 4.816628 6 7 8 9 10 6 H 0.000000 7 C 2.127287 0.000000 8 H 2.355962 1.092083 0.000000 9 H 2.458654 1.090215 1.753937 0.000000 10 C 3.484870 1.519538 2.130943 2.143880 0.000000 11 H 3.795735 2.169437 2.496338 3.060850 1.090297 12 C 4.227225 2.563935 3.469872 2.771097 1.512036 13 H 4.375083 2.775701 3.723514 2.536802 2.151451 14 H 4.037560 2.871158 3.865117 3.185399 2.141388 15 H 5.249259 3.485641 4.254141 3.735912 2.142470 16 O 2.046869 2.466883 3.364005 2.681520 3.143380 17 O 2.503530 2.858097 3.755567 2.486672 3.711426 18 H 2.723438 3.637792 4.431273 3.310114 4.596179 19 O 4.466517 2.354204 2.477869 2.625025 1.465134 20 O 5.606361 3.527194 3.622294 3.890242 2.294698 11 12 13 14 15 11 H 0.000000 12 C 2.155417 0.000000 13 H 3.060199 1.089861 0.000000 14 H 2.495075 1.087909 1.761232 0.000000 15 H 2.482030 1.088385 1.778181 1.774019 0.000000 16 O 3.539461 3.109121 3.252182 2.521964 4.129668 17 O 4.417863 3.513505 3.187331 3.171419 4.572434 18 H 5.219953 4.424295 4.124820 3.966173 5.472425 19 O 2.040616 2.427292 2.718631 3.372420 2.642080 20 O 2.416293 2.900837 3.370028 3.847386 2.597432 16 17 18 19 20 16 O 0.000000 17 O 1.424045 0.000000 18 H 1.867379 0.962249 0.000000 19 O 4.458187 4.752840 5.669538 0.000000 20 O 5.423370 5.843348 6.773211 1.299044 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.889487 2.703430 0.051862 2 6 0 -1.404640 1.879525 0.544420 3 1 0 -0.892345 1.664272 1.481672 4 1 0 -2.420554 2.192646 0.776646 5 6 0 -1.416273 0.663546 -0.364364 6 1 0 -2.057681 0.861664 -1.229160 7 6 0 -0.043423 0.261489 -0.900663 8 1 0 0.260571 1.031198 -1.613250 9 1 0 -0.146803 -0.667968 -1.461012 10 6 0 1.060143 0.106943 0.132417 11 1 0 1.209551 1.028445 0.695674 12 6 0 0.918415 -1.075120 1.064561 13 1 0 0.772328 -1.993817 0.496713 14 1 0 0.051334 -0.936615 1.706849 15 1 0 1.809927 -1.168713 1.681838 16 8 0 -2.036025 -0.355720 0.416191 17 8 0 -2.242572 -1.496898 -0.410219 18 1 0 -3.201318 -1.497612 -0.492258 19 8 0 2.278036 -0.051922 -0.666404 20 8 0 3.352955 0.125137 0.041207 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7412651 0.8935012 0.7948627 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 498.5796811926 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 = 498.5670425575 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.66D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-r032.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) = -497.864975550 A.U. after 1 cycles NFock= 1 Conv=0.31D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 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 0.83949687D+02 **** Warning!!: The largest beta MO coefficient is 0.77778277D+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= 6.42D+01 1.66D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 7.31D-14 1.59D-09 XBig12= 9.23D+00 4.63D-01. 60 vectors produced by pass 2 Test12= 7.31D-14 1.59D-09 XBig12= 6.60D-01 1.45D-01. 60 vectors produced by pass 3 Test12= 7.31D-14 1.59D-09 XBig12= 1.62D-02 1.28D-02. 60 vectors produced by pass 4 Test12= 7.31D-14 1.59D-09 XBig12= 2.11D-04 1.39D-03. 60 vectors produced by pass 5 Test12= 7.31D-14 1.59D-09 XBig12= 2.07D-06 1.11D-04. 60 vectors produced by pass 6 Test12= 7.31D-14 1.59D-09 XBig12= 2.23D-08 1.15D-05. 39 vectors produced by pass 7 Test12= 7.31D-14 1.59D-09 XBig12= 2.26D-10 1.03D-06. 6 vectors produced by pass 8 Test12= 7.31D-14 1.59D-09 XBig12= 2.14D-12 9.68D-08. 3 vectors produced by pass 9 Test12= 7.31D-14 1.59D-09 XBig12= 2.99D-14 8.66D-09. 3 vectors produced by pass 10 Test12= 7.31D-14 1.59D-09 XBig12= 6.15D-15 4.58D-09. 3 vectors produced by pass 11 Test12= 7.31D-14 1.59D-09 XBig12= 1.09D-14 7.44D-09. 1 vectors produced by pass 12 Test12= 7.31D-14 1.59D-09 XBig12= 2.40D-15 4.70D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 475 with 63 vectors. Isotropic polarizability for W= 0.000000 83.23 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 -- -19.36623 -19.32367 -19.32117 -19.31531 -10.35911 Alpha occ. eigenvalues -- -10.35352 -10.29738 -10.29454 -10.27793 -1.30162 Alpha occ. eigenvalues -- -1.24825 -1.03424 -0.98760 -0.88904 -0.84777 Alpha occ. eigenvalues -- -0.80690 -0.72518 -0.68418 -0.63382 -0.62426 Alpha occ. eigenvalues -- -0.60580 -0.58804 -0.56462 -0.56260 -0.52913 Alpha occ. eigenvalues -- -0.52355 -0.49837 -0.49118 -0.47978 -0.46746 Alpha occ. eigenvalues -- -0.45691 -0.44261 -0.42174 -0.40225 -0.36964 Alpha occ. eigenvalues -- -0.35905 -0.35718 Alpha virt. eigenvalues -- 0.02400 0.03339 0.03747 0.04359 0.05277 Alpha virt. eigenvalues -- 0.05637 0.05807 0.06087 0.06866 0.07810 Alpha virt. eigenvalues -- 0.08446 0.09340 0.09802 0.10973 0.11290 Alpha virt. eigenvalues -- 0.11531 0.12086 0.12429 0.12657 0.13139 Alpha virt. eigenvalues -- 0.13263 0.14163 0.14391 0.14737 0.15238 Alpha virt. eigenvalues -- 0.15990 0.16214 0.16570 0.17122 0.17408 Alpha virt. eigenvalues -- 0.17860 0.18695 0.19276 0.19679 0.20507 Alpha virt. eigenvalues -- 0.20736 0.22118 0.22290 0.22567 0.23139 Alpha virt. eigenvalues -- 0.23220 0.24033 0.24807 0.24895 0.25185 Alpha virt. eigenvalues -- 0.26194 0.26826 0.26918 0.27537 0.28311 Alpha virt. eigenvalues -- 0.28578 0.28756 0.29546 0.30490 0.30885 Alpha virt. eigenvalues -- 0.31119 0.31226 0.32062 0.32626 0.33164 Alpha virt. eigenvalues -- 0.33517 0.33959 0.34999 0.35263 0.35805 Alpha virt. eigenvalues -- 0.36064 0.36290 0.36903 0.37743 0.38328 Alpha virt. eigenvalues -- 0.38349 0.38722 0.39357 0.39773 0.40065 Alpha virt. eigenvalues -- 0.40292 0.40845 0.41243 0.41604 0.42022 Alpha virt. eigenvalues -- 0.42376 0.43389 0.44037 0.44242 0.44804 Alpha virt. eigenvalues -- 0.45623 0.46400 0.46808 0.47262 0.47758 Alpha virt. eigenvalues -- 0.49059 0.49140 0.49400 0.49825 0.50365 Alpha virt. eigenvalues -- 0.51050 0.51572 0.51788 0.52827 0.53431 Alpha virt. eigenvalues -- 0.53862 0.54644 0.55392 0.55497 0.55661 Alpha virt. eigenvalues -- 0.56465 0.56769 0.57674 0.57839 0.58340 Alpha virt. eigenvalues -- 0.59210 0.60111 0.60406 0.60971 0.62076 Alpha virt. eigenvalues -- 0.62585 0.62924 0.64046 0.64518 0.64763 Alpha virt. eigenvalues -- 0.66244 0.66601 0.67483 0.67737 0.69425 Alpha virt. eigenvalues -- 0.69814 0.70199 0.72439 0.72916 0.73285 Alpha virt. eigenvalues -- 0.74422 0.74805 0.75391 0.76404 0.76640 Alpha virt. eigenvalues -- 0.77557 0.78531 0.78904 0.79431 0.80371 Alpha virt. eigenvalues -- 0.80789 0.81162 0.81757 0.81996 0.82242 Alpha virt. eigenvalues -- 0.83332 0.83966 0.85365 0.85797 0.86527 Alpha virt. eigenvalues -- 0.86984 0.87643 0.87660 0.88271 0.89584 Alpha virt. eigenvalues -- 0.90297 0.90480 0.90709 0.91652 0.92015 Alpha virt. eigenvalues -- 0.92614 0.93012 0.93396 0.94520 0.95555 Alpha virt. eigenvalues -- 0.96073 0.96653 0.97411 0.97701 0.97763 Alpha virt. eigenvalues -- 0.98727 0.99763 1.00120 1.01159 1.01593 Alpha virt. eigenvalues -- 1.02399 1.02847 1.03530 1.04211 1.04536 Alpha virt. eigenvalues -- 1.05362 1.06006 1.06662 1.07276 1.07781 Alpha virt. eigenvalues -- 1.08740 1.09863 1.09982 1.10733 1.11364 Alpha virt. eigenvalues -- 1.12643 1.13041 1.13578 1.14231 1.15163 Alpha virt. eigenvalues -- 1.15493 1.15872 1.16903 1.17733 1.18429 Alpha virt. eigenvalues -- 1.18753 1.20357 1.20970 1.21190 1.21877 Alpha virt. eigenvalues -- 1.23165 1.23881 1.25059 1.25227 1.26727 Alpha virt. eigenvalues -- 1.27222 1.27452 1.29361 1.29648 1.31121 Alpha virt. eigenvalues -- 1.32358 1.33060 1.33682 1.35122 1.35628 Alpha virt. eigenvalues -- 1.36242 1.36758 1.38083 1.38784 1.39179 Alpha virt. eigenvalues -- 1.39931 1.40601 1.40917 1.41757 1.43162 Alpha virt. eigenvalues -- 1.43575 1.44692 1.45370 1.47090 1.47852 Alpha virt. eigenvalues -- 1.48780 1.48942 1.49665 1.50019 1.51025 Alpha virt. eigenvalues -- 1.51091 1.52726 1.52924 1.54055 1.54532 Alpha virt. eigenvalues -- 1.55559 1.56475 1.56726 1.57878 1.58417 Alpha virt. eigenvalues -- 1.59314 1.60487 1.60586 1.62268 1.62533 Alpha virt. eigenvalues -- 1.63532 1.63803 1.64260 1.64873 1.65976 Alpha virt. eigenvalues -- 1.67007 1.67786 1.68674 1.69877 1.70206 Alpha virt. eigenvalues -- 1.70870 1.71859 1.72548 1.73854 1.74295 Alpha virt. eigenvalues -- 1.74900 1.75728 1.76192 1.77454 1.77929 Alpha virt. eigenvalues -- 1.79237 1.79801 1.80291 1.80977 1.81583 Alpha virt. eigenvalues -- 1.82181 1.83490 1.84776 1.85190 1.85867 Alpha virt. eigenvalues -- 1.86692 1.87600 1.88224 1.90070 1.90748 Alpha virt. eigenvalues -- 1.90945 1.91768 1.92244 1.94559 1.95140 Alpha virt. eigenvalues -- 1.96014 1.96485 1.97792 1.98135 1.99201 Alpha virt. eigenvalues -- 1.99953 2.03093 2.05046 2.05855 2.06239 Alpha virt. eigenvalues -- 2.07657 2.07927 2.09206 2.09251 2.11631 Alpha virt. eigenvalues -- 2.12181 2.12814 2.13280 2.14399 2.14440 Alpha virt. eigenvalues -- 2.15726 2.16355 2.17632 2.18865 2.18975 Alpha virt. eigenvalues -- 2.21071 2.22196 2.23057 2.24651 2.25112 Alpha virt. eigenvalues -- 2.25940 2.27164 2.28718 2.30015 2.30361 Alpha virt. eigenvalues -- 2.31266 2.32663 2.33327 2.34597 2.35872 Alpha virt. eigenvalues -- 2.36659 2.37399 2.39140 2.41321 2.41956 Alpha virt. eigenvalues -- 2.43072 2.45225 2.45443 2.47226 2.47494 Alpha virt. eigenvalues -- 2.49657 2.51135 2.53774 2.54140 2.55638 Alpha virt. eigenvalues -- 2.58166 2.58743 2.59705 2.62800 2.64877 Alpha virt. eigenvalues -- 2.65334 2.66071 2.70512 2.72402 2.73267 Alpha virt. eigenvalues -- 2.74529 2.76284 2.77281 2.79903 2.80235 Alpha virt. eigenvalues -- 2.80893 2.82947 2.85322 2.88196 2.92120 Alpha virt. eigenvalues -- 2.93734 2.93948 2.96892 2.97531 2.99791 Alpha virt. eigenvalues -- 3.02340 3.02541 3.05329 3.07381 3.11667 Alpha virt. eigenvalues -- 3.12974 3.15407 3.17405 3.18409 3.18550 Alpha virt. eigenvalues -- 3.19886 3.22433 3.24864 3.26060 3.29330 Alpha virt. eigenvalues -- 3.30049 3.32852 3.33275 3.35613 3.37039 Alpha virt. eigenvalues -- 3.37276 3.38666 3.40031 3.42228 3.43996 Alpha virt. eigenvalues -- 3.45535 3.46474 3.48299 3.49760 3.50808 Alpha virt. eigenvalues -- 3.51616 3.52153 3.53998 3.54849 3.55648 Alpha virt. eigenvalues -- 3.56602 3.58482 3.60204 3.61095 3.61802 Alpha virt. eigenvalues -- 3.63641 3.65887 3.67688 3.68452 3.69502 Alpha virt. eigenvalues -- 3.71125 3.71990 3.72158 3.73826 3.74310 Alpha virt. eigenvalues -- 3.76814 3.78057 3.78371 3.80069 3.80959 Alpha virt. eigenvalues -- 3.82854 3.83155 3.85292 3.86345 3.88101 Alpha virt. eigenvalues -- 3.88537 3.90418 3.91673 3.92859 3.93755 Alpha virt. eigenvalues -- 3.95828 3.97246 3.98276 3.99513 4.00794 Alpha virt. eigenvalues -- 4.02033 4.04714 4.05504 4.06582 4.07194 Alpha virt. eigenvalues -- 4.08645 4.09224 4.11158 4.12434 4.13205 Alpha virt. eigenvalues -- 4.15349 4.16305 4.17202 4.18133 4.20011 Alpha virt. eigenvalues -- 4.20266 4.21960 4.22969 4.24251 4.26500 Alpha virt. eigenvalues -- 4.27650 4.30433 4.32931 4.33161 4.34798 Alpha virt. eigenvalues -- 4.35816 4.38309 4.39614 4.42281 4.43468 Alpha virt. eigenvalues -- 4.44984 4.46699 4.47486 4.48827 4.49974 Alpha virt. eigenvalues -- 4.53045 4.53698 4.55946 4.56641 4.57170 Alpha virt. eigenvalues -- 4.59075 4.60699 4.62063 4.63944 4.65307 Alpha virt. eigenvalues -- 4.66203 4.66957 4.69624 4.70725 4.72525 Alpha virt. eigenvalues -- 4.74037 4.75401 4.76601 4.78280 4.80156 Alpha virt. eigenvalues -- 4.81686 4.83607 4.85452 4.86334 4.89704 Alpha virt. eigenvalues -- 4.91631 4.94509 4.96319 4.97825 4.98317 Alpha virt. eigenvalues -- 5.00654 5.00781 5.00947 5.05628 5.06516 Alpha virt. eigenvalues -- 5.07940 5.09558 5.10145 5.11029 5.12885 Alpha virt. eigenvalues -- 5.14390 5.15609 5.18162 5.19725 5.21537 Alpha virt. eigenvalues -- 5.22194 5.23586 5.25102 5.26504 5.27541 Alpha virt. eigenvalues -- 5.28089 5.29430 5.33323 5.35286 5.36412 Alpha virt. eigenvalues -- 5.37761 5.40742 5.42683 5.43245 5.48834 Alpha virt. eigenvalues -- 5.51359 5.52993 5.53070 5.58129 5.60357 Alpha virt. eigenvalues -- 5.63430 5.65186 5.66223 5.66810 5.72791 Alpha virt. eigenvalues -- 5.74539 5.81262 5.85192 5.86608 5.89776 Alpha virt. eigenvalues -- 5.91740 5.93269 5.95615 5.97342 5.98661 Alpha virt. eigenvalues -- 6.01110 6.01962 6.04382 6.07832 6.12390 Alpha virt. eigenvalues -- 6.16702 6.20866 6.23447 6.26230 6.29486 Alpha virt. eigenvalues -- 6.30210 6.32694 6.34173 6.41507 6.42612 Alpha virt. eigenvalues -- 6.44145 6.47275 6.50509 6.51204 6.57054 Alpha virt. eigenvalues -- 6.58629 6.59929 6.60179 6.63458 6.64906 Alpha virt. eigenvalues -- 6.67419 6.70973 6.71496 6.74249 6.78159 Alpha virt. eigenvalues -- 6.79095 6.80998 6.81808 6.89489 6.92570 Alpha virt. eigenvalues -- 6.93599 6.95919 6.98972 7.00194 7.00955 Alpha virt. eigenvalues -- 7.03062 7.09184 7.11382 7.17084 7.19646 Alpha virt. eigenvalues -- 7.22483 7.27196 7.27880 7.29904 7.33235 Alpha virt. eigenvalues -- 7.40306 7.48476 7.49633 7.61192 7.72881 Alpha virt. eigenvalues -- 7.81982 7.84255 7.97024 8.21257 8.32141 Alpha virt. eigenvalues -- 8.36679 13.48057 14.93713 15.18190 15.49730 Alpha virt. eigenvalues -- 17.49207 17.57431 17.73889 18.43749 19.17982 Beta occ. eigenvalues -- -19.35722 -19.32367 -19.32117 -19.29856 -10.35913 Beta occ. eigenvalues -- -10.35386 -10.29735 -10.29453 -10.27769 -1.27307 Beta occ. eigenvalues -- -1.24824 -1.03409 -0.96339 -0.88067 -0.83814 Beta occ. eigenvalues -- -0.80633 -0.72029 -0.68158 -0.63301 -0.61263 Beta occ. eigenvalues -- -0.60070 -0.56028 -0.55725 -0.55092 -0.52574 Beta occ. eigenvalues -- -0.50548 -0.49400 -0.49089 -0.46724 -0.46471 Beta occ. eigenvalues -- -0.45504 -0.42904 -0.41919 -0.40196 -0.36684 Beta occ. eigenvalues -- -0.34151 Beta virt. eigenvalues -- -0.02485 0.02401 0.03360 0.03762 0.04390 Beta virt. eigenvalues -- 0.05347 0.05660 0.05825 0.06095 0.06905 Beta virt. eigenvalues -- 0.07894 0.08538 0.09365 0.09814 0.10994 Beta virt. eigenvalues -- 0.11306 0.11562 0.12130 0.12426 0.12757 Beta virt. eigenvalues -- 0.13191 0.13308 0.14181 0.14433 0.14757 Beta virt. eigenvalues -- 0.15316 0.16034 0.16266 0.16853 0.17148 Beta virt. eigenvalues -- 0.17466 0.17908 0.18752 0.19375 0.19731 Beta virt. eigenvalues -- 0.20529 0.20789 0.22241 0.22388 0.22586 Beta virt. eigenvalues -- 0.23242 0.23627 0.24425 0.24880 0.25089 Beta virt. eigenvalues -- 0.25254 0.26371 0.26911 0.27113 0.27606 Beta virt. eigenvalues -- 0.28330 0.28643 0.28865 0.29567 0.30532 Beta virt. eigenvalues -- 0.30917 0.31162 0.31307 0.32157 0.32882 Beta virt. eigenvalues -- 0.33182 0.33628 0.34118 0.35023 0.35295 Beta virt. eigenvalues -- 0.35841 0.36113 0.36346 0.36937 0.37805 Beta virt. eigenvalues -- 0.38362 0.38365 0.38764 0.39401 0.39797 Beta virt. eigenvalues -- 0.40100 0.40339 0.40869 0.41267 0.41635 Beta virt. eigenvalues -- 0.42029 0.42405 0.43422 0.44040 0.44298 Beta virt. eigenvalues -- 0.44819 0.45626 0.46415 0.46817 0.47325 Beta virt. eigenvalues -- 0.47787 0.49066 0.49155 0.49433 0.49835 Beta virt. eigenvalues -- 0.50471 0.51084 0.51586 0.51792 0.52862 Beta virt. eigenvalues -- 0.53480 0.53878 0.54670 0.55401 0.55507 Beta virt. eigenvalues -- 0.55689 0.56495 0.56804 0.57699 0.57871 Beta virt. eigenvalues -- 0.58353 0.59242 0.60134 0.60413 0.61000 Beta virt. eigenvalues -- 0.62131 0.62662 0.63010 0.64074 0.64578 Beta virt. eigenvalues -- 0.64979 0.66284 0.66671 0.67500 0.67787 Beta virt. eigenvalues -- 0.69475 0.69833 0.70363 0.72531 0.72974 Beta virt. eigenvalues -- 0.73333 0.74531 0.74848 0.75437 0.76429 Beta virt. eigenvalues -- 0.76961 0.77745 0.78606 0.79064 0.79478 Beta virt. eigenvalues -- 0.80425 0.80885 0.81197 0.81871 0.82033 Beta virt. eigenvalues -- 0.82581 0.83526 0.84059 0.85451 0.85864 Beta virt. eigenvalues -- 0.86566 0.87027 0.87674 0.87694 0.88287 Beta virt. eigenvalues -- 0.89711 0.90378 0.90581 0.90816 0.91706 Beta virt. eigenvalues -- 0.92101 0.92724 0.93096 0.93437 0.94600 Beta virt. eigenvalues -- 0.95627 0.96137 0.96745 0.97474 0.97741 Beta virt. eigenvalues -- 0.97830 0.98780 0.99811 1.00148 1.01256 Beta virt. eigenvalues -- 1.01593 1.02467 1.02943 1.03655 1.04277 Beta virt. eigenvalues -- 1.04684 1.05482 1.06042 1.06689 1.07324 Beta virt. eigenvalues -- 1.07844 1.08798 1.09923 1.09990 1.10801 Beta virt. eigenvalues -- 1.11428 1.12765 1.13061 1.13602 1.14299 Beta virt. eigenvalues -- 1.15185 1.15753 1.15892 1.16954 1.17788 Beta virt. eigenvalues -- 1.18477 1.18780 1.20369 1.21010 1.21215 Beta virt. eigenvalues -- 1.21932 1.23183 1.23948 1.25089 1.25248 Beta virt. eigenvalues -- 1.26763 1.27396 1.27516 1.29461 1.29672 Beta virt. eigenvalues -- 1.31212 1.32387 1.33149 1.33795 1.35200 Beta virt. eigenvalues -- 1.35640 1.36271 1.36881 1.38307 1.38838 Beta virt. eigenvalues -- 1.39305 1.40011 1.40685 1.41052 1.41968 Beta virt. eigenvalues -- 1.43275 1.43615 1.44740 1.45402 1.47190 Beta virt. eigenvalues -- 1.47938 1.48932 1.48974 1.49725 1.50078 Beta virt. eigenvalues -- 1.51087 1.51151 1.52780 1.52959 1.54127 Beta virt. eigenvalues -- 1.54577 1.55697 1.56594 1.56954 1.57934 Beta virt. eigenvalues -- 1.58485 1.59354 1.60501 1.60647 1.62333 Beta virt. eigenvalues -- 1.62703 1.63595 1.63926 1.64278 1.64923 Beta virt. eigenvalues -- 1.66001 1.67074 1.67841 1.68733 1.69963 Beta virt. eigenvalues -- 1.70270 1.70959 1.71893 1.72588 1.73914 Beta virt. eigenvalues -- 1.74380 1.74946 1.75846 1.76256 1.77484 Beta virt. eigenvalues -- 1.77992 1.79302 1.79851 1.80376 1.81076 Beta virt. eigenvalues -- 1.81623 1.82316 1.83520 1.84884 1.85249 Beta virt. eigenvalues -- 1.85953 1.86746 1.87703 1.88340 1.90158 Beta virt. eigenvalues -- 1.90817 1.91033 1.91847 1.92372 1.94654 Beta virt. eigenvalues -- 1.95242 1.96139 1.96647 1.97883 1.98313 Beta virt. eigenvalues -- 1.99314 2.00107 2.03200 2.05206 2.05910 Beta virt. eigenvalues -- 2.06621 2.08181 2.08341 2.09370 2.09981 Beta virt. eigenvalues -- 2.11848 2.12536 2.13162 2.13437 2.14542 Beta virt. eigenvalues -- 2.14810 2.15796 2.17133 2.18272 2.19157 Beta virt. eigenvalues -- 2.19248 2.21232 2.22622 2.23441 2.24915 Beta virt. eigenvalues -- 2.25441 2.26258 2.27671 2.29272 2.30253 Beta virt. eigenvalues -- 2.30598 2.31603 2.32933 2.33730 2.34712 Beta virt. eigenvalues -- 2.35986 2.36734 2.37581 2.39228 2.41536 Beta virt. eigenvalues -- 2.42050 2.43408 2.45412 2.45743 2.47321 Beta virt. eigenvalues -- 2.47707 2.50054 2.51341 2.54292 2.54330 Beta virt. eigenvalues -- 2.55701 2.58300 2.58962 2.59989 2.62905 Beta virt. eigenvalues -- 2.64982 2.65498 2.66335 2.70703 2.72681 Beta virt. eigenvalues -- 2.73513 2.74755 2.76575 2.77409 2.80226 Beta virt. eigenvalues -- 2.80341 2.81021 2.83093 2.85652 2.88379 Beta virt. eigenvalues -- 2.92482 2.93961 2.94190 2.97161 2.97742 Beta virt. eigenvalues -- 3.00120 3.02573 3.02802 3.05557 3.07679 Beta virt. eigenvalues -- 3.11906 3.13310 3.15540 3.17497 3.18637 Beta virt. eigenvalues -- 3.18685 3.20022 3.22546 3.25141 3.26343 Beta virt. eigenvalues -- 3.29553 3.30500 3.33031 3.33418 3.35831 Beta virt. eigenvalues -- 3.37307 3.37927 3.38790 3.40124 3.42290 Beta virt. eigenvalues -- 3.44137 3.45685 3.46529 3.48502 3.49823 Beta virt. eigenvalues -- 3.50864 3.51720 3.52270 3.54029 3.54942 Beta virt. eigenvalues -- 3.55688 3.56677 3.58507 3.60229 3.61174 Beta virt. eigenvalues -- 3.61835 3.63724 3.65920 3.67726 3.68506 Beta virt. eigenvalues -- 3.69552 3.71197 3.72027 3.72232 3.73864 Beta virt. eigenvalues -- 3.74350 3.76855 3.78091 3.78475 3.80097 Beta virt. eigenvalues -- 3.81007 3.82901 3.83192 3.85354 3.86371 Beta virt. eigenvalues -- 3.88152 3.88612 3.90521 3.91767 3.92930 Beta virt. eigenvalues -- 3.93956 3.95850 3.97309 3.98342 3.99565 Beta virt. eigenvalues -- 4.00838 4.02090 4.04779 4.05623 4.06851 Beta virt. eigenvalues -- 4.07260 4.08792 4.09254 4.11202 4.12491 Beta virt. eigenvalues -- 4.13272 4.15411 4.16352 4.17261 4.18214 Beta virt. eigenvalues -- 4.20159 4.20345 4.22001 4.23027 4.24446 Beta virt. eigenvalues -- 4.26615 4.27990 4.30641 4.33086 4.33866 Beta virt. eigenvalues -- 4.34890 4.36009 4.38377 4.39703 4.43270 Beta virt. eigenvalues -- 4.43649 4.45568 4.46883 4.47585 4.49617 Beta virt. eigenvalues -- 4.50155 4.53261 4.54078 4.56368 4.56822 Beta virt. eigenvalues -- 4.57209 4.59140 4.60921 4.62226 4.63975 Beta virt. eigenvalues -- 4.65892 4.66438 4.67178 4.69833 4.70787 Beta virt. eigenvalues -- 4.72619 4.74308 4.75701 4.77097 4.78508 Beta virt. eigenvalues -- 4.80238 4.81931 4.83817 4.85699 4.86656 Beta virt. eigenvalues -- 4.90106 4.91703 4.94586 4.96383 4.97938 Beta virt. eigenvalues -- 4.98420 5.00851 5.00900 5.01013 5.05669 Beta virt. eigenvalues -- 5.06541 5.08023 5.09592 5.10172 5.11054 Beta virt. eigenvalues -- 5.12928 5.14406 5.15673 5.18375 5.19825 Beta virt. eigenvalues -- 5.21621 5.22250 5.23645 5.25168 5.26548 Beta virt. eigenvalues -- 5.27580 5.28169 5.29462 5.33351 5.35365 Beta virt. eigenvalues -- 5.36433 5.37807 5.40765 5.42720 5.43268 Beta virt. eigenvalues -- 5.48895 5.51370 5.53044 5.53093 5.58174 Beta virt. eigenvalues -- 5.60392 5.63543 5.65369 5.66319 5.67003 Beta virt. eigenvalues -- 5.72826 5.75290 5.81326 5.85387 5.86631 Beta virt. eigenvalues -- 5.89963 5.91937 5.94175 5.96049 5.98008 Beta virt. eigenvalues -- 5.99262 6.01666 6.02168 6.04792 6.08389 Beta virt. eigenvalues -- 6.12927 6.16774 6.24220 6.25211 6.28810 Beta virt. eigenvalues -- 6.30343 6.32118 6.32943 6.34597 6.41713 Beta virt. eigenvalues -- 6.42909 6.46257 6.47903 6.51043 6.52494 Beta virt. eigenvalues -- 6.57396 6.58985 6.60367 6.61850 6.64557 Beta virt. eigenvalues -- 6.66205 6.67799 6.71152 6.73358 6.74809 Beta virt. eigenvalues -- 6.79585 6.81556 6.83405 6.85717 6.89525 Beta virt. eigenvalues -- 6.93087 6.94572 6.98971 7.00449 7.00876 Beta virt. eigenvalues -- 7.02702 7.03510 7.09254 7.11447 7.19486 Beta virt. eigenvalues -- 7.21669 7.23477 7.27793 7.28811 7.32374 Beta virt. eigenvalues -- 7.33325 7.41745 7.48530 7.52702 7.61201 Beta virt. eigenvalues -- 7.72885 7.82037 7.85235 7.98250 8.21270 Beta virt. eigenvalues -- 8.33137 8.36707 13.50953 14.95050 15.18279 Beta virt. eigenvalues -- 15.49740 17.49195 17.57455 17.73890 18.43755 Beta virt. eigenvalues -- 19.17984 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.346741 0.338265 -0.000088 -0.016704 0.020207 0.015018 2 C 0.338265 6.120372 0.300292 0.529825 -0.208454 -0.159711 3 H -0.000088 0.300292 0.459315 -0.045229 0.016700 0.003537 4 H -0.016704 0.529825 -0.045229 0.501419 -0.107767 -0.067698 5 C 0.020207 -0.208454 0.016700 -0.107767 5.766163 0.399540 6 H 0.015018 -0.159711 0.003537 -0.067698 0.399540 0.754345 7 C 0.006963 0.030091 -0.051423 0.007835 -0.070991 -0.125892 8 H -0.006927 0.046433 0.001718 0.007990 -0.067642 -0.068250 9 H 0.002780 0.004490 0.002518 0.000918 -0.142197 -0.032778 10 C 0.005901 -0.076967 -0.014452 0.006854 0.029778 -0.006204 11 H -0.008238 0.021594 -0.010606 0.006700 0.010645 -0.007731 12 C 0.001232 0.006123 0.007534 -0.001479 0.012779 0.009994 13 H 0.000049 -0.002998 -0.000688 -0.000349 0.021142 0.001433 14 H 0.000685 0.009047 0.005337 -0.000767 -0.033865 0.001426 15 H 0.000227 -0.001770 -0.000851 -0.000142 0.003075 0.000059 16 O -0.008694 0.067761 0.019490 0.024707 -0.059371 -0.171826 17 O 0.000589 0.012230 -0.003520 0.002411 -0.111239 -0.002793 18 H 0.000109 -0.009200 -0.001063 -0.001069 0.010578 0.016305 19 O -0.002575 0.006746 0.000727 0.000323 -0.003339 0.001364 20 O -0.000560 0.004432 0.002574 0.000200 -0.004083 0.000324 7 8 9 10 11 12 1 H 0.006963 -0.006927 0.002780 0.005901 -0.008238 0.001232 2 C 0.030091 0.046433 0.004490 -0.076967 0.021594 0.006123 3 H -0.051423 0.001718 0.002518 -0.014452 -0.010606 0.007534 4 H 0.007835 0.007990 0.000918 0.006854 0.006700 -0.001479 5 C -0.070991 -0.067642 -0.142197 0.029778 0.010645 0.012779 6 H -0.125892 -0.068250 -0.032778 -0.006204 -0.007731 0.009994 7 C 5.834772 0.352867 0.429049 0.005172 -0.069632 0.029195 8 H 0.352867 0.878669 -0.212143 -0.180871 -0.075352 0.043133 9 H 0.429049 -0.212143 0.857018 -0.009712 0.057100 -0.100876 10 C 0.005172 -0.180871 -0.009712 5.948295 0.305206 -0.236145 11 H -0.069632 -0.075352 0.057100 0.305206 0.746471 -0.174807 12 C 0.029195 0.043133 -0.100876 -0.236145 -0.174807 6.106411 13 H -0.004851 0.003804 -0.035474 -0.055029 -0.013911 0.408745 14 H 0.003537 0.000258 0.010786 0.070259 0.022893 0.294010 15 H -0.010779 0.006871 -0.013518 -0.100892 -0.072009 0.534790 16 O 0.059192 -0.014414 0.038613 -0.014202 0.004365 -0.022345 17 O -0.001584 0.042583 -0.088821 0.014029 -0.005375 0.013820 18 H 0.012426 -0.003371 0.006326 -0.001782 0.000020 -0.000987 19 O -0.015100 0.016637 -0.005803 -0.165260 -0.016747 0.076514 20 O -0.039219 -0.005473 -0.001157 -0.123779 0.087492 0.018222 13 14 15 16 17 18 1 H 0.000049 0.000685 0.000227 -0.008694 0.000589 0.000109 2 C -0.002998 0.009047 -0.001770 0.067761 0.012230 -0.009200 3 H -0.000688 0.005337 -0.000851 0.019490 -0.003520 -0.001063 4 H -0.000349 -0.000767 -0.000142 0.024707 0.002411 -0.001069 5 C 0.021142 -0.033865 0.003075 -0.059371 -0.111239 0.010578 6 H 0.001433 0.001426 0.000059 -0.171826 -0.002793 0.016305 7 C -0.004851 0.003537 -0.010779 0.059192 -0.001584 0.012426 8 H 0.003804 0.000258 0.006871 -0.014414 0.042583 -0.003371 9 H -0.035474 0.010786 -0.013518 0.038613 -0.088821 0.006326 10 C -0.055029 0.070259 -0.100892 -0.014202 0.014029 -0.001782 11 H -0.013911 0.022893 -0.072009 0.004365 -0.005375 0.000020 12 C 0.408745 0.294010 0.534790 -0.022345 0.013820 -0.000987 13 H 0.411312 -0.009316 -0.008213 0.003670 -0.007388 0.000778 14 H -0.009316 0.359033 -0.039344 0.007714 0.006362 -0.000763 15 H -0.008213 -0.039344 0.485733 -0.006382 0.006011 -0.000329 16 O 0.003670 0.007714 -0.006382 8.758590 -0.193179 0.014176 17 O -0.007388 0.006362 0.006011 -0.193179 8.469322 0.112682 18 H 0.000778 -0.000763 -0.000329 0.014176 0.112682 0.715832 19 O 0.024207 -0.011645 0.026971 -0.003273 0.001215 -0.000123 20 O 0.005228 0.001926 -0.018186 0.000849 -0.000314 0.000019 19 20 1 H -0.002575 -0.000560 2 C 0.006746 0.004432 3 H 0.000727 0.002574 4 H 0.000323 0.000200 5 C -0.003339 -0.004083 6 H 0.001364 0.000324 7 C -0.015100 -0.039219 8 H 0.016637 -0.005473 9 H -0.005803 -0.001157 10 C -0.165260 -0.123779 11 H -0.016747 0.087492 12 C 0.076514 0.018222 13 H 0.024207 0.005228 14 H -0.011645 0.001926 15 H 0.026971 -0.018186 16 O -0.003273 0.000849 17 O 0.001215 -0.000314 18 H -0.000123 0.000019 19 O 8.616611 -0.283393 20 O -0.283393 8.751844 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.001415 0.001984 0.000474 -0.001763 -0.001889 0.000535 2 C 0.001984 0.006997 0.000040 -0.004243 -0.004525 0.001094 3 H 0.000474 0.000040 0.000860 -0.001175 -0.000935 0.000361 4 H -0.001763 -0.004243 -0.001175 0.003944 0.002142 -0.000580 5 C -0.001889 -0.004525 -0.000935 0.002142 -0.000260 -0.003259 6 H 0.000535 0.001094 0.000361 -0.000580 -0.003259 0.002202 7 C -0.000037 0.001413 -0.000278 0.000776 -0.005225 0.001361 8 H 0.000917 0.003947 -0.000770 -0.000340 0.001280 -0.000652 9 H -0.000194 -0.003734 0.000698 -0.000251 0.012871 0.001317 10 C -0.000516 0.000701 0.001081 0.000514 -0.004253 -0.000139 11 H -0.000735 -0.003472 0.000307 -0.000286 0.006949 0.000138 12 C -0.000510 0.001368 -0.000424 0.000869 -0.007039 -0.001487 13 H -0.000012 0.000408 -0.000011 0.000095 -0.001555 -0.000271 14 H 0.000116 -0.000754 0.000248 -0.000201 0.001875 0.000217 15 H -0.000051 0.000909 0.000008 0.000177 -0.001647 -0.000151 16 O -0.000238 -0.001807 0.000232 0.000737 0.002820 -0.000850 17 O 0.000021 0.000447 -0.000077 -0.000060 -0.001232 0.000102 18 H 0.000009 0.000057 0.000015 -0.000009 0.000019 0.000005 19 O 0.000192 -0.000257 -0.000377 -0.000103 0.003662 0.000012 20 O 0.000010 -0.000197 0.000322 -0.000007 -0.001001 0.000006 7 8 9 10 11 12 1 H -0.000037 0.000917 -0.000194 -0.000516 -0.000735 -0.000510 2 C 0.001413 0.003947 -0.003734 0.000701 -0.003472 0.001368 3 H -0.000278 -0.000770 0.000698 0.001081 0.000307 -0.000424 4 H 0.000776 -0.000340 -0.000251 0.000514 -0.000286 0.000869 5 C -0.005225 0.001280 0.012871 -0.004253 0.006949 -0.007039 6 H 0.001361 -0.000652 0.001317 -0.000139 0.000138 -0.001487 7 C 0.033830 0.001294 -0.001854 -0.022567 -0.011905 -0.001305 8 H 0.001294 0.013425 -0.006525 -0.009718 0.001297 -0.003396 9 H -0.001854 -0.006525 -0.007181 -0.008413 -0.004631 0.011942 10 C -0.022567 -0.009718 -0.008413 0.003663 -0.003522 0.026681 11 H -0.011905 0.001297 -0.004631 -0.003522 0.007935 0.012045 12 C -0.001305 -0.003396 0.011942 0.026681 0.012045 -0.010170 13 H 0.001481 -0.000612 0.001866 -0.000274 0.001907 -0.004280 14 H 0.000356 0.000231 -0.001131 -0.006966 -0.004503 0.008517 15 H -0.001616 -0.000519 0.001631 0.014413 0.006163 -0.011154 16 O -0.000663 -0.001886 0.000992 -0.004020 -0.000783 0.002517 17 O 0.000306 0.000358 0.000203 0.001593 0.000311 -0.000912 18 H -0.000092 -0.000014 0.000025 -0.000134 -0.000016 0.000019 19 O 0.022645 0.001682 0.002919 -0.017676 -0.009716 -0.015143 20 O -0.009755 0.000139 0.000015 0.012245 0.003349 0.001164 13 14 15 16 17 18 1 H -0.000012 0.000116 -0.000051 -0.000238 0.000021 0.000009 2 C 0.000408 -0.000754 0.000909 -0.001807 0.000447 0.000057 3 H -0.000011 0.000248 0.000008 0.000232 -0.000077 0.000015 4 H 0.000095 -0.000201 0.000177 0.000737 -0.000060 -0.000009 5 C -0.001555 0.001875 -0.001647 0.002820 -0.001232 0.000019 6 H -0.000271 0.000217 -0.000151 -0.000850 0.000102 0.000005 7 C 0.001481 0.000356 -0.001616 -0.000663 0.000306 -0.000092 8 H -0.000612 0.000231 -0.000519 -0.001886 0.000358 -0.000014 9 H 0.001866 -0.001131 0.001631 0.000992 0.000203 0.000025 10 C -0.000274 -0.006966 0.014413 -0.004020 0.001593 -0.000134 11 H 0.001907 -0.004503 0.006163 -0.000783 0.000311 -0.000016 12 C -0.004280 0.008517 -0.011154 0.002517 -0.000912 0.000019 13 H 0.001700 0.000902 -0.001268 0.000670 -0.000273 0.000001 14 H 0.000902 -0.004830 0.005258 -0.000487 0.000236 -0.000014 15 H -0.001268 0.005258 -0.012245 0.000301 -0.000152 0.000005 16 O 0.000670 -0.000487 0.000301 0.003172 -0.001153 0.000246 17 O -0.000273 0.000236 -0.000152 -0.001153 0.000741 -0.000327 18 H 0.000001 -0.000014 0.000005 0.000246 -0.000327 0.000185 19 O 0.003913 0.000653 -0.005516 0.000192 -0.000073 0.000007 20 O -0.003985 0.000970 0.001603 0.000052 0.000002 -0.000002 19 20 1 H 0.000192 0.000010 2 C -0.000257 -0.000197 3 H -0.000377 0.000322 4 H -0.000103 -0.000007 5 C 0.003662 -0.001001 6 H 0.000012 0.000006 7 C 0.022645 -0.009755 8 H 0.001682 0.000139 9 H 0.002919 0.000015 10 C -0.017676 0.012245 11 H -0.009716 0.003349 12 C -0.015143 0.001164 13 H 0.003913 -0.003985 14 H 0.000653 0.000970 15 H -0.005516 0.001603 16 O 0.000192 0.000052 17 O -0.000073 0.000002 18 H 0.000007 -0.000002 19 O 0.472515 -0.165263 20 O -0.165263 0.867339 Mulliken charges and spin densities: 1 2 1 H 0.305020 -0.000273 2 C -1.038600 0.000375 3 H 0.308178 0.000600 4 H 0.152022 0.000236 5 C 0.518343 -0.001204 6 H 0.439537 -0.000039 7 C -0.381628 0.008166 8 H 0.233481 0.000137 9 H 0.232880 0.000565 10 C 0.599801 -0.017306 11 H 0.191922 0.000832 12 C -1.025862 0.009301 13 H 0.257848 0.000399 14 H 0.302429 0.000695 15 H 0.208679 -0.003851 16 O -0.505439 0.000044 17 O -0.267039 0.000062 18 H 0.129435 -0.000015 19 O -0.264056 0.294269 20 O -0.396948 0.707009 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.273380 0.000938 5 C 0.957879 -0.001243 7 C 0.084733 0.008867 10 C 0.791723 -0.016474 12 C -0.256907 0.006543 16 O -0.505439 0.000044 17 O -0.137604 0.000046 19 O -0.264056 0.294269 20 O -0.396948 0.707009 APT charges: 1 1 H 0.006798 2 C -0.004075 3 H 0.009217 4 H -0.000094 5 C 0.505562 6 H -0.074098 7 C -0.034485 8 H -0.006605 9 H 0.010886 10 C 0.437334 11 H -0.036307 12 C -0.038537 13 H 0.010594 14 H 0.041932 15 H 0.013056 16 O -0.339156 17 O -0.306878 18 H 0.248272 19 O -0.320210 20 O -0.123205 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 2 C 0.011845 5 C 0.431464 7 C -0.030204 10 C 0.401028 12 C 0.027045 16 O -0.339156 17 O -0.058606 19 O -0.320210 20 O -0.123205 Electronic spatial extent (au): = 1485.5998 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.0129 Y= 1.2297 Z= -0.3241 Tot= 4.2096 Quadrupole moment (field-independent basis, Debye-Ang): XX= -59.6847 YY= -52.5066 ZZ= -54.5378 XY= -0.1852 XZ= 4.2100 YZ= 0.0354 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.1084 YY= 3.0698 ZZ= 1.0386 XY= -0.1852 XZ= 4.2100 YZ= 0.0354 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -74.3581 YYY= -3.2813 ZZZ= -1.9789 XYY= -2.0808 XXY= -12.8725 XXZ= -5.7651 XZZ= -0.2049 YZZ= -1.3352 YYZ= -2.1923 XYZ= -3.5424 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1181.3855 YYYY= -403.5295 ZZZZ= -222.3477 XXXY= 62.4882 XXXZ= 36.8805 YYYX= 20.0251 YYYZ= 3.1243 ZZZX= -1.0988 ZZZY= 0.7893 XXYY= -236.7092 XXZZ= -235.5231 YYZZ= -103.5259 XXYZ= 8.1956 YYXZ= 1.5675 ZZXY= 5.2455 N-N= 4.985670425575D+02 E-N=-2.164121807276D+03 KE= 4.950174512404D+02 Exact polarizability: 95.423 1.966 80.673 2.857 1.259 73.592 Approx polarizability: 92.202 3.357 85.740 3.543 3.215 84.225 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00001 0.03157 0.01127 0.01053 2 C(13) 0.00025 0.28455 0.10153 0.09492 3 H(1) 0.00001 0.02364 0.00844 0.00789 4 H(1) 0.00002 0.09429 0.03364 0.03145 5 C(13) -0.00057 -0.64146 -0.22889 -0.21397 6 H(1) -0.00003 -0.13178 -0.04702 -0.04396 7 C(13) 0.00054 0.61157 0.21822 0.20400 8 H(1) -0.00009 -0.39708 -0.14169 -0.13245 9 H(1) -0.00010 -0.43029 -0.15354 -0.14353 10 C(13) -0.01021 -11.48065 -4.09658 -3.82953 11 H(1) 0.00294 13.12655 4.68388 4.37854 12 C(13) 0.00480 5.39330 1.92446 1.79901 13 H(1) -0.00018 -0.82441 -0.29417 -0.27499 14 H(1) -0.00016 -0.69521 -0.24807 -0.23190 15 H(1) -0.00029 -1.29551 -0.46227 -0.43214 16 O(17) 0.00001 -0.00500 -0.00179 -0.00167 17 O(17) 0.00000 0.00274 0.00098 0.00091 18 H(1) 0.00000 -0.00852 -0.00304 -0.00284 19 O(17) 0.04031 -24.43773 -8.71999 -8.15155 20 O(17) 0.03967 -24.04501 -8.57986 -8.02055 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.001418 -0.000016 -0.001402 2 Atom 0.002010 -0.000748 -0.001261 3 Atom 0.001794 -0.000982 -0.000812 4 Atom 0.001091 -0.000432 -0.000659 5 Atom 0.002485 -0.001204 -0.001281 6 Atom 0.001995 -0.000953 -0.001042 7 Atom 0.010978 -0.004906 -0.006072 8 Atom 0.006044 -0.003420 -0.002624 9 Atom 0.006390 -0.003510 -0.002881 10 Atom 0.014593 -0.011351 -0.003242 11 Atom 0.008776 -0.006144 -0.002632 12 Atom -0.006150 -0.002458 0.008608 13 Atom 0.000989 0.002825 -0.003815 14 Atom 0.003095 -0.002945 -0.000151 15 Atom 0.000028 -0.004221 0.004193 16 Atom 0.002904 -0.001538 -0.001366 17 Atom 0.001713 -0.000773 -0.000940 18 Atom 0.001067 -0.000488 -0.000579 19 Atom -0.808577 1.523028 -0.714451 20 Atom -1.513252 2.762144 -1.248891 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.001986 -0.000252 0.000178 2 Atom -0.001426 -0.000634 0.000290 3 Atom -0.001387 -0.001517 0.000644 4 Atom -0.000727 -0.000357 0.000143 5 Atom -0.000391 0.000430 -0.000122 6 Atom -0.000510 0.000547 -0.000095 7 Atom 0.000619 0.002719 0.000466 8 Atom -0.004414 0.005421 -0.002316 9 Atom 0.002334 0.003901 0.000822 10 Atom -0.001070 -0.008345 -0.001667 11 Atom -0.009549 -0.009820 0.005718 12 Atom 0.003785 -0.004881 -0.018308 13 Atom 0.006530 -0.002592 -0.002387 14 Atom 0.001133 -0.004310 -0.001387 15 Atom 0.005624 -0.007378 -0.007601 16 Atom 0.000381 -0.001101 -0.000018 17 Atom 0.000801 0.000105 -0.000040 18 Atom 0.000413 0.000066 0.000017 19 Atom -0.064850 -0.028163 -0.536590 20 Atom -0.086024 0.000782 -1.014651 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0014 -0.760 -0.271 -0.254 0.0266 -0.0882 0.9957 1 H(1) Bbb -0.0014 -0.752 -0.268 -0.251 0.5771 0.8147 0.0567 Bcc 0.0028 1.512 0.540 0.504 0.8162 -0.5732 -0.0726 Baa -0.0014 -0.187 -0.067 -0.062 -0.0278 -0.4608 0.8871 2 C(13) Bbb -0.0013 -0.180 -0.064 -0.060 0.4209 0.7995 0.4285 Bcc 0.0027 0.367 0.131 0.122 0.9067 -0.3853 -0.1717 Baa -0.0016 -0.832 -0.297 -0.278 0.2712 0.9295 -0.2499 3 H(1) Bbb -0.0015 -0.804 -0.287 -0.268 0.4516 0.1064 0.8858 Bcc 0.0031 1.637 0.584 0.546 0.8500 -0.3531 -0.3909 Baa -0.0007 -0.389 -0.139 -0.130 0.1817 -0.0279 0.9830 4 H(1) Bbb -0.0007 -0.386 -0.138 -0.129 0.3646 0.9303 -0.0410 Bcc 0.0015 0.775 0.277 0.259 0.9133 -0.3658 -0.1792 Baa -0.0014 -0.185 -0.066 -0.062 -0.0439 0.5109 0.8585 5 C(13) Bbb -0.0012 -0.161 -0.057 -0.054 0.1488 0.8531 -0.5001 Bcc 0.0026 0.346 0.123 0.115 0.9879 -0.1058 0.1135 Baa -0.0011 -0.607 -0.217 -0.202 -0.1628 0.0560 0.9851 6 H(1) Bbb -0.0010 -0.554 -0.198 -0.185 0.1706 0.9850 -0.0278 Bcc 0.0022 1.161 0.414 0.387 0.9718 -0.1635 0.1699 Baa -0.0066 -0.882 -0.315 -0.294 -0.1420 -0.2169 0.9658 7 C(13) Bbb -0.0049 -0.651 -0.232 -0.217 -0.0739 0.9753 0.2082 Bcc 0.0114 1.534 0.547 0.512 0.9871 0.0418 0.1545 Baa -0.0054 -2.873 -1.025 -0.958 -0.1097 0.6449 0.7564 8 H(1) Bbb -0.0051 -2.698 -0.963 -0.900 0.5210 0.6853 -0.5088 Bcc 0.0104 5.571 1.988 1.858 0.8465 -0.3383 0.4112 Baa -0.0043 -2.298 -0.820 -0.766 -0.3590 0.0931 0.9287 9 H(1) Bbb -0.0040 -2.147 -0.766 -0.716 -0.1588 0.9744 -0.1591 Bcc 0.0083 4.445 1.586 1.483 0.9197 0.2045 0.3351 Baa -0.0120 -1.616 -0.577 -0.539 0.1335 0.9429 0.3052 10 C(13) Bbb -0.0059 -0.785 -0.280 -0.262 0.3414 -0.3329 0.8790 Bcc 0.0179 2.401 0.857 0.801 0.9304 -0.0131 -0.3663 Baa -0.0110 -5.882 -2.099 -1.962 0.3145 0.9144 -0.2551 11 H(1) Bbb -0.0083 -4.414 -1.575 -1.472 0.5223 0.0577 0.8508 Bcc 0.0193 10.296 3.674 3.434 0.7926 -0.4008 -0.4595 Baa -0.0161 -2.154 -0.769 -0.719 -0.0145 0.8042 0.5942 12 C(13) Bbb -0.0074 -0.998 -0.356 -0.333 0.9789 -0.1098 0.1725 Bcc 0.0235 3.152 1.125 1.051 -0.2040 -0.5841 0.7856 Baa -0.0051 -2.717 -0.969 -0.906 0.6343 -0.3096 0.7084 13 H(1) Bbb -0.0043 -2.314 -0.826 -0.772 -0.4343 0.6153 0.6578 Bcc 0.0094 5.031 1.795 1.678 0.6395 0.7249 -0.2558 Baa -0.0037 -1.968 -0.702 -0.657 0.2680 0.7403 0.6165 14 H(1) Bbb -0.0027 -1.444 -0.515 -0.482 -0.5320 0.6473 -0.5459 Bcc 0.0064 3.413 1.218 1.138 0.8032 0.1816 -0.5673 Baa -0.0090 -4.796 -1.711 -1.600 -0.2502 0.8927 0.3748 15 H(1) Bbb -0.0056 -2.963 -1.057 -0.988 0.8056 -0.0228 0.5920 Bcc 0.0145 7.759 2.768 2.588 -0.5371 -0.4500 0.7135 Baa -0.0017 0.122 0.043 0.041 0.2387 -0.5407 0.8066 16 O(17) Bbb -0.0015 0.110 0.039 0.037 0.0630 0.8375 0.5428 Bcc 0.0032 -0.232 -0.083 -0.077 0.9691 0.0787 -0.2340 Baa -0.0011 0.076 0.027 0.025 -0.2543 0.8083 0.5310 17 O(17) Bbb -0.0009 0.065 0.023 0.022 0.1244 -0.5172 0.8468 Bcc 0.0020 -0.141 -0.050 -0.047 0.9591 0.2814 0.0310 Baa -0.0006 -0.315 -0.112 -0.105 -0.2414 0.9704 -0.0031 18 H(1) Bbb -0.0006 -0.310 -0.111 -0.104 -0.0386 -0.0064 0.9992 Bcc 0.0012 0.626 0.223 0.209 0.9697 0.2413 0.0390 Baa -0.8671 62.741 22.388 20.928 0.5903 0.1920 0.7840 19 O(17) Bbb -0.7793 56.389 20.121 18.810 0.8069 -0.1124 -0.5799 Bcc 1.6464 -119.131 -42.509 -39.738 -0.0232 0.9749 -0.2213 Baa -1.5255 110.383 39.387 36.820 0.8738 0.1285 0.4689 20 O(17) Bbb -1.4803 107.112 38.220 35.729 -0.4859 0.1940 0.8522 Bcc 3.0058 -217.495 -77.608 -72.548 -0.0186 0.9726 -0.2319 --------------------------------------------------------------------------------- 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 --- -10.0727 -2.7878 -0.0007 0.0007 0.0010 6.9998 Low frequencies --- 37.9335 65.9720 103.7629 Diagonal vibrational polarizability: 11.1984878 55.8588027 54.8573233 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 -- 37.8888 65.9703 103.7590 Red. masses -- 3.7427 5.6833 6.7952 Frc consts -- 0.0032 0.0146 0.0431 IR Inten -- 2.2927 0.3246 1.1618 Atom AN X Y Z X Y Z X Y Z 1 1 -0.05 -0.03 0.18 -0.31 0.13 -0.08 -0.01 0.07 0.06 2 6 -0.02 -0.08 0.13 -0.16 0.07 -0.03 0.04 0.04 0.06 3 1 0.00 -0.14 0.10 -0.08 0.16 -0.06 0.11 0.01 0.02 4 1 -0.03 -0.12 0.16 -0.19 -0.06 0.02 0.05 0.00 0.13 5 6 0.00 -0.01 0.03 -0.05 0.06 -0.01 0.02 0.08 0.01 6 1 0.01 0.05 0.04 -0.07 -0.02 -0.01 0.02 0.12 0.01 7 6 0.01 0.04 0.02 -0.01 0.18 -0.01 0.01 0.07 -0.01 8 1 -0.03 0.02 -0.01 -0.03 0.28 0.09 0.07 0.15 0.10 9 1 0.03 0.02 0.05 0.04 0.24 -0.12 -0.02 0.15 -0.12 10 6 0.03 0.11 0.00 -0.04 0.08 0.00 -0.04 -0.11 0.01 11 1 0.13 0.18 -0.15 0.01 0.04 0.05 0.12 -0.14 0.00 12 6 -0.02 0.27 0.20 -0.09 0.03 -0.08 -0.23 -0.09 0.02 13 1 -0.15 0.19 0.36 -0.21 0.08 -0.13 -0.41 -0.07 0.03 14 1 0.05 0.45 0.25 -0.05 0.06 -0.02 -0.18 0.06 0.05 15 1 0.02 0.28 0.15 -0.07 -0.09 -0.13 -0.22 -0.24 -0.01 16 8 0.00 -0.08 -0.05 0.05 0.01 0.02 0.01 0.06 -0.03 17 8 0.00 0.00 -0.16 0.32 -0.09 0.10 0.26 -0.02 0.02 18 1 0.00 0.01 -0.17 0.33 -0.28 0.04 0.27 -0.15 -0.11 19 8 -0.02 -0.12 -0.03 -0.05 0.06 -0.03 -0.05 -0.35 0.05 20 8 0.03 -0.10 -0.11 -0.02 -0.33 0.03 -0.06 0.32 -0.11 4 5 6 A A A Frequencies -- 165.3892 171.8851 221.7348 Red. masses -- 3.3584 2.8943 1.1968 Frc consts -- 0.0541 0.0504 0.0347 IR Inten -- 0.8224 8.2693 77.7371 Atom AN X Y Z X Y Z X Y Z 1 1 0.41 -0.14 0.20 -0.27 0.07 -0.14 -0.05 0.01 0.00 2 6 0.23 -0.09 0.10 -0.06 0.00 -0.04 0.00 -0.02 0.00 3 1 0.16 -0.29 0.09 0.11 0.13 -0.10 0.04 -0.01 -0.02 4 1 0.29 0.10 0.12 -0.08 -0.18 0.09 -0.01 -0.06 0.04 5 6 0.01 0.00 -0.02 0.02 -0.04 0.01 0.01 -0.01 -0.01 6 1 -0.07 0.11 0.07 -0.07 -0.14 0.06 0.01 0.00 -0.01 7 6 -0.06 -0.05 -0.15 0.03 0.09 -0.07 0.01 0.01 -0.02 8 1 -0.10 -0.10 -0.21 0.00 0.18 0.00 0.00 0.03 -0.01 9 1 -0.10 -0.09 -0.08 0.07 0.14 -0.16 0.02 0.02 -0.03 10 6 -0.07 0.04 -0.14 0.01 0.02 -0.05 0.01 0.01 -0.02 11 1 -0.14 0.08 -0.19 0.05 0.01 -0.04 0.02 0.00 -0.01 12 6 -0.11 0.11 -0.06 -0.10 0.03 -0.06 -0.02 0.01 -0.02 13 1 -0.01 0.06 0.00 -0.38 0.07 -0.06 -0.31 0.05 -0.01 14 1 -0.18 0.12 -0.16 0.02 0.19 0.07 0.15 0.16 0.17 15 1 -0.17 0.20 0.04 -0.03 -0.16 -0.20 0.09 -0.17 -0.21 16 8 0.03 0.00 0.01 0.21 -0.10 0.08 -0.02 0.00 0.00 17 8 0.05 -0.04 0.06 -0.14 0.04 -0.02 -0.03 -0.04 0.08 18 1 0.05 -0.09 0.09 -0.19 -0.02 0.52 0.03 0.47 -0.70 19 8 0.00 0.05 -0.01 0.05 -0.06 0.02 0.03 0.01 0.00 20 8 -0.10 -0.01 0.15 0.00 0.03 0.07 0.01 0.01 0.02 7 8 9 A A A Frequencies -- 224.5185 244.4435 264.4498 Red. masses -- 1.1647 1.2699 2.9359 Frc consts -- 0.0346 0.0447 0.1210 IR Inten -- 15.4496 0.6259 12.4483 Atom AN X Y Z X Y Z X Y Z 1 1 -0.25 0.08 -0.06 -0.41 0.15 -0.27 0.24 -0.06 -0.10 2 6 -0.04 -0.01 0.02 0.05 0.02 -0.01 0.05 0.07 -0.07 3 1 0.13 0.07 -0.06 0.52 0.22 -0.22 -0.09 0.10 0.01 4 1 -0.06 -0.17 0.17 0.06 -0.27 0.42 0.07 0.24 -0.24 5 6 0.00 0.00 0.01 -0.01 0.01 0.02 0.03 -0.01 0.04 6 1 0.00 0.00 0.01 -0.02 0.04 0.03 -0.06 -0.10 0.08 7 6 0.01 0.03 -0.01 -0.03 -0.06 0.00 -0.03 -0.02 0.01 8 1 -0.01 0.04 -0.01 -0.02 -0.10 -0.04 0.03 -0.03 0.02 9 1 0.01 0.03 -0.03 -0.07 -0.08 0.05 -0.03 -0.02 0.02 10 6 0.02 0.01 -0.03 -0.02 -0.03 -0.01 -0.09 -0.02 0.06 11 1 0.04 0.02 -0.04 -0.04 -0.01 -0.02 -0.12 -0.02 0.06 12 6 -0.02 0.02 -0.03 0.05 -0.01 0.03 0.00 -0.03 0.07 13 1 0.45 -0.03 -0.07 -0.03 -0.02 0.07 0.20 -0.06 0.07 14 1 -0.32 -0.19 -0.38 0.12 0.02 0.12 -0.09 -0.16 -0.02 15 1 -0.24 0.26 0.32 0.11 -0.01 -0.07 -0.04 0.13 0.15 16 8 0.00 0.00 0.01 -0.02 0.00 0.00 0.21 -0.10 0.08 17 8 -0.03 -0.01 0.04 0.04 0.03 -0.05 0.05 0.05 -0.08 18 1 0.00 0.20 -0.25 0.04 -0.03 -0.02 0.08 0.47 -0.51 19 8 0.03 -0.05 0.00 -0.02 0.02 -0.01 -0.14 0.04 0.01 20 8 0.02 0.00 0.01 -0.04 0.00 0.03 -0.10 -0.01 -0.05 10 11 12 A A A Frequencies -- 301.5980 347.9675 372.2982 Red. masses -- 3.3853 3.3137 2.4108 Frc consts -- 0.1814 0.2364 0.1969 IR Inten -- 2.2670 2.1571 3.5590 Atom AN X Y Z X Y Z X Y Z 1 1 -0.01 0.05 0.18 -0.11 0.08 0.24 0.23 -0.13 -0.27 2 6 -0.16 0.05 0.05 0.00 -0.11 0.05 0.13 0.04 -0.08 3 1 -0.38 0.01 0.16 0.06 -0.31 -0.03 0.22 0.10 -0.11 4 1 -0.20 0.09 -0.18 -0.02 -0.29 0.19 0.22 0.29 0.00 5 6 -0.04 0.05 0.04 0.05 0.06 -0.18 -0.07 -0.04 0.04 6 1 -0.07 0.03 0.05 0.05 0.11 -0.16 -0.07 -0.04 0.04 7 6 -0.08 -0.03 -0.06 0.07 0.10 -0.07 -0.01 0.17 0.03 8 1 -0.09 -0.07 -0.11 0.22 0.19 0.10 -0.08 0.40 0.25 9 1 -0.22 -0.03 -0.03 0.13 0.18 -0.22 0.15 0.30 -0.21 10 6 0.00 -0.05 -0.14 -0.06 -0.03 0.06 0.01 0.06 0.01 11 1 0.02 -0.01 -0.21 -0.07 -0.04 0.07 0.11 0.04 0.02 12 6 0.21 0.02 -0.03 0.12 -0.04 0.09 0.11 0.02 -0.03 13 1 0.25 -0.05 0.07 0.24 -0.08 0.13 0.19 0.04 -0.09 14 1 0.32 -0.04 0.12 0.18 -0.16 0.18 0.13 -0.12 0.02 15 1 0.34 0.19 -0.18 0.21 0.14 -0.01 0.15 0.08 -0.09 16 8 0.02 0.02 0.04 0.11 0.08 -0.12 -0.10 -0.07 0.01 17 8 0.06 0.07 -0.03 -0.07 -0.04 0.11 -0.04 -0.09 -0.02 18 1 0.06 0.10 -0.11 -0.07 0.06 0.17 -0.04 -0.11 -0.04 19 8 0.06 -0.16 -0.04 -0.12 -0.01 0.02 -0.02 -0.09 0.02 20 8 -0.09 0.01 0.15 -0.10 -0.01 -0.02 -0.04 0.00 0.04 13 14 15 A A A Frequencies -- 461.6365 512.8660 516.5725 Red. masses -- 2.2680 4.5626 4.3050 Frc consts -- 0.2848 0.7071 0.6768 IR Inten -- 1.0360 12.3944 6.2539 Atom AN X Y Z X Y Z X Y Z 1 1 -0.02 0.01 0.04 0.07 0.13 0.03 -0.05 0.18 -0.01 2 6 0.01 -0.02 0.00 0.01 0.19 0.08 0.00 0.20 0.08 3 1 0.02 -0.06 -0.02 0.09 0.12 0.02 -0.07 0.42 0.17 4 1 0.00 -0.07 0.04 0.08 0.33 0.18 -0.07 0.14 -0.11 5 6 0.02 0.01 -0.03 -0.13 0.18 -0.04 0.17 0.10 0.08 6 1 0.03 0.00 -0.04 -0.23 0.27 0.05 0.28 0.22 0.02 7 6 0.01 -0.06 0.06 -0.16 0.01 -0.09 0.10 -0.02 0.11 8 1 -0.02 -0.32 -0.23 -0.03 -0.20 -0.26 0.15 -0.20 -0.06 9 1 0.02 -0.27 0.41 -0.38 -0.09 0.11 -0.07 -0.10 0.28 10 6 0.00 0.19 0.08 -0.12 -0.01 0.01 0.11 -0.03 -0.03 11 1 0.07 0.21 0.03 -0.21 0.00 0.02 0.20 -0.04 -0.03 12 6 0.03 0.05 -0.15 0.01 -0.04 0.03 -0.02 0.01 -0.01 13 1 0.05 0.25 -0.47 0.06 -0.06 0.05 -0.10 0.00 0.03 14 1 0.06 -0.22 -0.06 0.07 -0.15 0.14 -0.09 0.17 -0.13 15 1 0.09 -0.15 -0.26 0.10 0.07 -0.08 -0.11 -0.08 0.12 16 8 0.03 0.01 -0.02 0.10 -0.08 -0.10 0.02 -0.06 -0.13 17 8 0.00 0.00 0.00 -0.06 -0.17 0.01 -0.08 -0.21 0.01 18 1 0.00 0.02 0.02 -0.06 -0.02 0.01 -0.09 -0.12 0.09 19 8 -0.08 -0.10 0.09 0.07 -0.01 0.13 -0.03 0.02 -0.14 20 8 -0.03 -0.01 -0.02 0.21 -0.01 -0.05 -0.18 0.01 0.06 16 17 18 A A A Frequencies -- 630.9356 830.1891 868.0377 Red. masses -- 2.8392 3.1342 2.6708 Frc consts -- 0.6659 1.2727 1.1857 IR Inten -- 1.0081 10.8226 1.0294 Atom AN X Y Z X Y Z X Y Z 1 1 -0.14 0.10 -0.04 -0.05 -0.23 -0.30 -0.05 -0.03 -0.07 2 6 0.01 0.06 0.05 0.03 -0.12 -0.03 0.02 -0.03 0.00 3 1 -0.15 0.41 0.22 -0.03 0.24 0.08 -0.05 0.13 0.07 4 1 -0.13 -0.14 -0.25 -0.04 -0.14 -0.28 -0.04 -0.11 -0.16 5 6 0.19 -0.06 0.11 0.08 -0.05 0.09 0.05 -0.01 0.02 6 1 0.20 0.07 0.14 0.24 0.20 0.02 -0.01 0.07 0.09 7 6 0.09 -0.05 -0.17 -0.16 -0.01 0.21 0.01 0.07 -0.08 8 1 0.03 0.14 0.01 -0.24 0.16 0.36 -0.05 -0.08 -0.27 9 1 0.11 0.06 -0.35 -0.24 0.13 -0.01 0.03 -0.08 0.15 10 6 -0.10 0.00 -0.04 -0.14 -0.03 -0.02 -0.11 0.14 0.07 11 1 -0.35 0.06 -0.07 -0.13 -0.03 -0.04 0.12 0.19 -0.09 12 6 0.00 0.03 -0.04 -0.03 0.06 -0.06 -0.08 -0.10 0.16 13 1 0.08 0.01 -0.02 0.05 0.01 0.00 0.13 0.06 -0.16 14 1 0.09 -0.09 0.11 0.04 -0.01 0.04 -0.01 -0.63 0.36 15 1 0.12 0.17 -0.18 0.05 0.23 -0.16 0.08 -0.16 -0.07 16 8 -0.09 0.00 0.02 0.09 0.07 -0.16 -0.03 0.00 0.02 17 8 -0.01 -0.02 -0.01 0.00 0.02 0.04 0.00 0.00 0.00 18 1 -0.01 -0.09 0.00 0.00 0.09 0.09 0.00 -0.03 -0.01 19 8 -0.08 0.00 0.13 0.06 -0.01 -0.03 0.11 -0.02 -0.16 20 8 0.04 -0.01 -0.05 0.05 0.00 0.01 -0.01 0.01 0.03 19 20 21 A A A Frequencies -- 889.2526 901.9862 945.7899 Red. masses -- 1.9063 1.8331 1.9666 Frc consts -- 0.8881 0.8787 1.0365 IR Inten -- 4.2474 1.4532 9.0975 Atom AN X Y Z X Y Z X Y Z 1 1 0.01 -0.32 -0.33 0.02 0.15 0.20 0.10 -0.29 -0.26 2 6 -0.02 -0.12 -0.02 0.02 -0.01 -0.07 -0.08 0.02 0.09 3 1 0.03 0.17 0.02 -0.01 -0.27 -0.11 0.16 0.16 -0.01 4 1 0.00 0.04 -0.16 0.00 -0.16 0.04 0.09 0.47 0.23 5 6 0.01 0.00 0.08 0.08 0.06 -0.02 -0.10 -0.08 0.02 6 1 -0.01 0.15 0.12 0.11 -0.16 -0.09 -0.04 -0.06 -0.03 7 6 -0.01 0.14 -0.07 0.05 0.10 0.08 0.15 -0.02 -0.01 8 1 -0.13 -0.19 -0.47 0.12 -0.16 -0.16 0.26 -0.11 -0.05 9 1 -0.25 -0.08 0.33 -0.11 -0.05 0.35 0.32 -0.11 0.11 10 6 0.11 0.01 -0.05 -0.10 -0.05 -0.02 -0.07 -0.02 0.02 11 1 0.14 -0.11 0.15 -0.01 -0.18 0.18 -0.02 -0.09 0.11 12 6 0.02 -0.07 0.01 -0.05 0.02 -0.08 -0.05 0.02 -0.05 13 1 -0.02 -0.19 0.22 0.11 -0.20 0.24 0.09 -0.09 0.10 14 1 0.02 0.14 -0.02 0.10 0.05 0.12 0.07 -0.03 0.12 15 1 -0.02 0.03 0.09 0.10 0.49 -0.22 0.08 0.32 -0.18 16 8 -0.01 0.01 -0.04 -0.05 -0.02 0.09 0.01 -0.02 -0.08 17 8 0.00 0.02 0.02 -0.01 -0.03 -0.03 0.01 0.07 0.05 18 1 0.00 0.00 0.02 -0.01 -0.06 -0.04 0.01 0.02 0.02 19 8 -0.06 0.01 0.07 0.02 0.00 -0.01 0.03 0.00 -0.03 20 8 0.00 0.00 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 22 23 24 A A A Frequencies -- 1021.0127 1033.0518 1042.6562 Red. masses -- 2.8613 2.7617 1.5053 Frc consts -- 1.7574 1.7365 0.9642 IR Inten -- 6.1419 3.6411 5.3422 Atom AN X Y Z X Y Z X Y Z 1 1 -0.01 -0.38 -0.38 0.13 -0.04 0.06 -0.14 0.17 0.07 2 6 -0.04 -0.13 0.01 -0.07 0.06 0.02 0.07 0.03 0.04 3 1 0.05 0.16 0.01 0.12 -0.19 -0.13 -0.15 0.24 0.21 4 1 0.00 0.09 -0.15 0.07 0.26 0.33 -0.07 -0.23 -0.23 5 6 -0.05 0.11 0.01 0.02 -0.13 0.04 -0.06 -0.07 -0.05 6 1 -0.15 0.34 0.15 0.18 -0.38 -0.14 -0.21 0.10 0.10 7 6 0.06 -0.02 -0.03 -0.01 -0.01 0.03 -0.04 -0.02 -0.03 8 1 0.48 -0.08 0.09 -0.45 0.10 -0.04 -0.21 0.03 -0.04 9 1 -0.04 0.02 -0.07 0.04 -0.01 0.02 0.40 -0.10 0.03 10 6 -0.05 -0.06 0.07 0.06 0.05 -0.11 0.00 0.05 0.07 11 1 -0.09 0.00 -0.02 0.05 0.06 -0.12 0.16 -0.14 0.34 12 6 0.03 0.07 -0.02 -0.06 -0.06 0.04 0.01 -0.04 -0.06 13 1 -0.05 0.17 -0.16 0.11 -0.12 0.09 -0.03 -0.22 0.26 14 1 -0.04 0.07 -0.12 0.04 -0.22 0.21 0.06 0.25 -0.05 15 1 -0.02 -0.09 0.03 0.06 0.08 -0.10 -0.03 0.20 0.05 16 8 0.03 0.16 0.15 0.06 0.21 0.03 0.02 0.06 0.01 17 8 -0.02 -0.15 -0.11 -0.02 -0.13 -0.09 0.00 -0.03 -0.03 18 1 -0.03 0.06 -0.03 -0.03 0.14 0.03 -0.01 0.04 0.00 19 8 0.02 0.00 -0.02 -0.03 0.01 0.03 0.02 -0.02 -0.02 20 8 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 25 26 27 A A A Frequencies -- 1116.0428 1161.6730 1182.1513 Red. masses -- 1.8363 2.2015 2.0597 Frc consts -- 1.3476 1.7504 1.6959 IR Inten -- 16.9811 18.0354 6.0110 Atom AN X Y Z X Y Z X Y Z 1 1 -0.10 0.05 -0.03 0.01 -0.11 -0.11 0.15 -0.11 0.02 2 6 0.04 -0.03 -0.01 -0.03 -0.04 -0.02 -0.09 -0.01 -0.08 3 1 -0.09 0.08 0.08 0.05 -0.05 -0.06 0.11 -0.33 -0.25 4 1 -0.05 -0.17 -0.21 0.01 0.06 0.00 0.03 0.13 0.23 5 6 -0.09 0.07 -0.02 -0.01 0.12 -0.01 0.09 0.09 0.09 6 1 -0.15 0.30 0.07 0.09 0.30 -0.03 0.07 0.26 0.15 7 6 0.02 -0.06 0.04 0.05 -0.08 0.07 -0.05 -0.11 -0.10 8 1 0.00 0.03 0.12 0.04 0.08 0.22 -0.28 0.15 0.06 9 1 0.15 0.00 -0.08 0.28 0.00 -0.07 -0.04 0.02 -0.31 10 6 0.15 -0.05 -0.07 -0.03 0.19 -0.11 0.06 0.04 0.15 11 1 0.26 -0.04 -0.11 -0.29 0.32 -0.24 0.27 -0.14 0.38 12 6 -0.13 0.03 0.02 0.01 -0.15 -0.02 -0.04 0.01 -0.04 13 1 0.28 0.02 -0.08 -0.10 -0.38 0.40 0.07 -0.06 0.06 14 1 0.06 -0.39 0.34 0.06 0.16 0.00 0.07 0.05 0.09 15 1 0.17 0.25 -0.36 -0.09 0.06 0.16 0.02 0.22 -0.08 16 8 0.01 -0.02 0.01 0.00 -0.04 0.03 0.00 -0.02 -0.01 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 18 1 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 0.00 0.02 19 8 -0.04 0.03 0.03 0.00 -0.02 0.01 0.03 0.00 -0.02 20 8 0.00 0.00 0.00 0.01 0.00 0.00 -0.03 0.00 0.00 28 29 30 A A A Frequencies -- 1205.7497 1274.1761 1286.8353 Red. masses -- 2.3287 6.9118 1.3836 Frc consts -- 1.9947 6.6115 1.3499 IR Inten -- 30.1324 11.0344 7.5845 Atom AN X Y Z X Y Z X Y Z 1 1 0.02 0.24 0.24 -0.09 0.06 -0.02 0.03 -0.04 -0.02 2 6 0.03 0.03 -0.14 0.05 -0.01 0.02 -0.03 0.00 -0.01 3 1 -0.17 -0.42 -0.12 -0.07 0.10 0.11 0.06 -0.04 -0.07 4 1 -0.04 -0.34 0.07 0.00 -0.07 -0.10 0.00 0.06 0.02 5 6 -0.12 -0.03 0.24 -0.06 -0.01 -0.01 0.02 0.04 -0.02 6 1 -0.26 0.15 0.39 -0.02 -0.26 -0.11 0.16 0.35 -0.05 7 6 0.09 0.01 -0.01 0.04 -0.01 0.02 0.01 0.02 0.02 8 1 0.20 -0.06 -0.03 0.03 0.02 0.04 -0.50 0.07 -0.14 9 1 0.22 -0.08 0.13 -0.58 0.13 -0.11 0.57 -0.13 0.16 10 6 -0.04 -0.02 -0.03 0.04 0.03 0.02 -0.07 -0.07 -0.07 11 1 -0.16 0.05 -0.10 -0.08 0.17 -0.15 0.05 -0.19 0.09 12 6 0.02 0.00 0.01 -0.03 -0.03 -0.02 0.04 0.04 0.05 13 1 -0.05 0.02 -0.02 0.03 -0.10 0.09 -0.07 0.16 -0.13 14 1 -0.02 0.00 -0.04 0.07 -0.01 0.10 -0.10 -0.07 -0.12 15 1 -0.03 -0.08 0.06 -0.02 0.10 0.00 0.03 -0.18 0.02 16 8 0.03 0.05 -0.09 0.00 0.01 -0.01 0.00 -0.02 0.03 17 8 0.00 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 0.10 0.07 0.00 0.01 0.00 0.00 -0.01 0.00 19 8 0.01 0.00 0.01 0.37 0.06 0.23 0.04 0.01 0.04 20 8 -0.01 0.00 -0.01 -0.36 -0.06 -0.24 -0.04 -0.01 -0.03 31 32 33 A A A Frequencies -- 1329.8287 1367.6884 1376.7106 Red. masses -- 1.2791 1.4666 1.3707 Frc consts -- 1.3328 1.6163 1.5307 IR Inten -- 4.7954 7.3701 17.7743 Atom AN X Y Z X Y Z X Y Z 1 1 0.07 -0.04 0.01 0.08 0.11 0.23 0.08 -0.04 0.03 2 6 -0.03 0.01 0.01 -0.04 0.01 -0.04 -0.02 0.01 0.00 3 1 0.07 -0.04 -0.06 0.00 0.10 -0.03 0.04 0.02 -0.03 4 1 -0.02 0.01 0.00 0.07 0.16 0.23 0.00 0.03 0.08 5 6 0.06 -0.02 0.01 0.04 -0.14 -0.07 0.06 -0.03 -0.02 6 1 -0.08 -0.05 0.11 -0.05 0.73 0.20 -0.22 -0.01 0.20 7 6 -0.09 0.00 -0.01 -0.02 0.05 0.02 -0.09 0.01 0.02 8 1 0.44 -0.09 0.13 0.06 -0.05 -0.05 0.39 -0.11 0.10 9 1 0.23 -0.04 0.01 -0.10 0.03 0.07 0.16 0.00 -0.01 10 6 -0.06 0.01 -0.04 0.04 -0.03 0.05 0.05 0.05 -0.09 11 1 0.76 0.01 -0.27 -0.16 0.21 -0.30 -0.39 -0.26 0.54 12 6 0.02 -0.02 -0.01 -0.02 -0.02 -0.02 -0.01 0.05 0.02 13 1 -0.07 -0.05 0.07 0.05 -0.03 -0.02 0.07 -0.01 0.08 14 1 -0.01 -0.02 -0.04 0.05 0.09 0.04 0.00 -0.20 0.09 15 1 -0.02 0.00 0.04 0.00 0.10 -0.02 -0.03 -0.23 0.01 16 8 -0.01 0.01 -0.01 0.00 0.00 0.03 0.00 0.01 0.00 17 8 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 0.01 0.00 18 1 0.00 -0.04 -0.02 0.00 -0.09 -0.05 0.00 -0.16 -0.10 19 8 0.00 0.03 0.05 0.01 0.00 0.00 0.03 -0.01 0.00 20 8 0.00 0.00 -0.01 -0.01 0.00 0.00 -0.02 0.00 -0.01 34 35 36 A A A Frequencies -- 1386.3658 1405.1767 1416.4636 Red. masses -- 1.1668 1.2529 1.3455 Frc consts -- 1.3214 1.4575 1.5905 IR Inten -- 6.5421 71.5694 19.8099 Atom AN X Y Z X Y Z X Y Z 1 1 -0.04 0.08 0.05 -0.01 0.02 -0.02 -0.08 0.23 0.39 2 6 0.02 0.01 -0.01 0.01 0.02 -0.01 -0.01 -0.09 -0.06 3 1 -0.08 0.01 0.04 -0.06 -0.04 0.02 0.00 0.41 0.06 4 1 0.02 0.00 0.06 -0.01 -0.07 0.02 0.15 0.32 0.13 5 6 -0.06 -0.05 0.02 -0.06 -0.03 0.01 0.01 0.02 -0.01 6 1 0.49 0.32 -0.32 0.18 0.18 -0.11 -0.23 -0.06 0.15 7 6 -0.01 0.00 -0.02 0.07 -0.03 0.00 0.05 -0.04 0.02 8 1 0.25 -0.07 0.02 -0.04 0.06 0.05 -0.04 0.07 0.09 9 1 -0.15 0.05 -0.08 -0.31 0.03 -0.03 -0.20 0.02 -0.01 10 6 -0.01 0.04 -0.04 -0.04 0.03 -0.03 -0.04 0.05 -0.06 11 1 0.15 -0.15 0.24 0.24 -0.12 0.15 0.19 -0.15 0.20 12 6 0.01 0.02 0.00 0.02 0.01 0.00 0.01 -0.05 0.07 13 1 0.00 -0.02 0.06 -0.08 -0.01 0.06 -0.04 0.12 -0.18 14 1 0.02 -0.11 0.05 -0.01 -0.11 0.00 -0.15 0.16 -0.19 15 1 -0.06 -0.12 0.07 -0.04 -0.06 0.07 0.16 0.12 -0.15 16 8 -0.02 -0.02 0.02 0.05 0.02 0.02 -0.01 0.00 -0.01 17 8 0.03 -0.01 -0.01 -0.04 0.02 0.01 0.00 -0.01 0.00 18 1 0.01 0.43 0.28 -0.01 -0.68 -0.44 0.00 0.09 0.06 19 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 20 8 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 37 38 39 A A A Frequencies -- 1420.4263 1436.2202 1487.5064 Red. masses -- 1.2748 1.4115 1.0747 Frc consts -- 1.5154 1.7154 1.4010 IR Inten -- 15.2536 0.5392 1.5682 Atom AN X Y Z X Y Z X Y Z 1 1 -0.08 0.14 0.20 -0.09 0.17 0.25 -0.22 0.07 -0.11 2 6 0.00 -0.06 -0.03 0.01 -0.08 -0.05 0.01 0.00 0.02 3 1 0.02 0.22 0.03 -0.06 0.29 0.08 -0.03 -0.20 -0.02 4 1 0.09 0.22 0.03 0.13 0.19 0.11 0.03 0.16 -0.10 5 6 0.01 0.03 -0.01 -0.04 0.05 0.08 0.01 -0.01 0.00 6 1 -0.16 -0.09 0.09 0.42 -0.18 -0.31 0.04 0.04 -0.01 7 6 0.03 -0.01 0.00 -0.09 0.02 -0.04 -0.01 0.00 -0.07 8 1 -0.18 0.11 0.03 0.19 -0.08 -0.05 0.06 0.36 0.37 9 1 -0.05 -0.05 0.09 0.41 -0.07 0.01 -0.10 -0.29 0.45 10 6 -0.02 -0.03 0.02 0.04 -0.03 0.04 0.00 0.00 0.01 11 1 0.08 0.03 -0.11 -0.15 0.10 -0.11 -0.02 0.02 -0.02 12 6 0.02 0.09 -0.09 -0.02 -0.01 -0.01 -0.02 0.01 0.01 13 1 -0.05 -0.20 0.38 0.12 0.00 -0.06 0.27 -0.10 0.11 14 1 0.16 -0.42 0.23 0.05 0.12 0.05 -0.10 0.15 -0.13 15 1 -0.26 -0.32 0.26 0.00 0.03 -0.02 0.12 -0.25 -0.23 16 8 -0.01 0.00 -0.01 0.03 0.01 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.07 0.04 -0.01 -0.27 -0.18 0.00 0.00 0.00 19 8 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 20 8 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1490.1176 1492.9445 1507.8956 Red. masses -- 1.0545 1.0531 1.0725 Frc consts -- 1.3795 1.3830 1.4367 IR Inten -- 10.3635 4.4754 7.1672 Atom AN X Y Z X Y Z X Y Z 1 1 0.39 -0.14 0.17 0.41 -0.15 0.16 -0.09 0.00 -0.12 2 6 -0.03 0.01 -0.01 -0.02 0.01 -0.02 0.01 0.00 -0.01 3 1 0.18 0.26 -0.05 0.11 0.29 -0.01 -0.21 -0.05 0.10 4 1 -0.11 -0.30 0.01 -0.09 -0.33 0.10 0.06 0.04 0.16 5 6 -0.02 0.01 -0.01 -0.02 0.01 0.00 0.01 0.01 0.00 6 1 0.00 -0.02 -0.03 0.06 -0.02 -0.07 -0.06 -0.01 0.05 7 6 0.02 -0.01 -0.01 0.00 0.00 -0.01 0.02 0.00 0.05 8 1 -0.03 0.12 0.11 0.00 0.03 0.02 -0.08 -0.24 -0.26 9 1 -0.06 -0.08 0.13 -0.02 -0.02 0.03 0.03 0.20 -0.31 10 6 -0.03 0.00 -0.02 0.02 0.00 0.03 -0.04 0.01 0.01 11 1 0.05 -0.04 0.03 -0.04 0.07 -0.06 0.11 0.01 -0.04 12 6 -0.03 -0.01 -0.01 0.01 0.03 0.01 -0.03 0.02 0.00 13 1 0.40 0.05 -0.20 -0.11 -0.16 0.32 0.47 -0.16 0.16 14 1 0.24 0.33 0.27 -0.28 -0.19 -0.33 -0.04 0.26 -0.08 15 1 -0.16 -0.18 0.17 0.22 -0.10 -0.33 0.08 -0.45 -0.21 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 0.02 0.01 0.00 0.02 0.01 0.00 -0.02 -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 -- 1517.0608 3027.6177 3063.0483 Red. masses -- 1.0551 1.0840 1.0377 Frc consts -- 1.4307 5.8544 5.7362 IR Inten -- 9.4982 32.8293 10.8175 Atom AN X Y Z X Y Z X Y Z 1 1 0.07 -0.17 -0.26 0.02 0.02 -0.01 0.27 0.43 -0.27 2 6 0.02 0.01 -0.04 0.00 0.00 0.01 -0.01 -0.04 -0.03 3 1 -0.55 0.08 0.30 -0.03 0.02 -0.05 0.28 -0.12 0.49 4 1 0.10 -0.15 0.59 -0.04 0.01 0.01 -0.47 0.14 0.10 5 6 0.02 0.02 -0.02 -0.05 0.01 -0.06 0.00 0.00 0.00 6 1 -0.05 -0.05 0.01 0.58 -0.17 0.77 0.03 -0.01 0.03 7 6 -0.01 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 -0.02 8 1 -0.01 0.12 0.12 0.04 0.11 -0.10 -0.06 -0.16 0.15 9 1 0.01 -0.10 0.15 -0.01 -0.08 -0.05 0.02 0.13 0.07 10 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 11 1 0.03 -0.01 -0.01 0.00 0.01 0.00 -0.01 -0.06 -0.04 12 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.09 0.05 -0.06 0.00 0.00 0.00 0.00 -0.02 -0.02 14 1 0.04 -0.04 0.05 0.00 0.00 0.00 -0.02 0.00 0.02 15 1 -0.04 0.10 0.08 0.00 0.00 0.00 0.03 0.00 0.02 16 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.03 0.02 0.00 0.01 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 -- 3064.1978 3067.4150 3089.2605 Red. masses -- 1.0363 1.0616 1.0856 Frc consts -- 5.7326 5.8853 6.1044 IR Inten -- 10.2071 14.0447 9.7539 Atom AN X Y Z X Y Z X Y Z 1 1 0.02 0.03 -0.02 0.07 0.11 -0.07 0.04 0.06 -0.04 2 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.01 0.00 3 1 0.02 -0.01 0.04 0.09 -0.04 0.17 0.00 0.00 0.00 4 1 -0.04 0.01 0.01 -0.13 0.04 0.03 -0.07 0.02 0.02 5 6 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 6 1 -0.01 0.00 -0.01 -0.10 0.03 -0.13 -0.01 0.00 -0.01 7 6 0.00 0.00 0.01 -0.01 -0.01 0.06 0.00 0.02 0.00 8 1 0.02 0.05 -0.05 0.22 0.57 -0.52 -0.04 -0.09 0.08 9 1 0.00 -0.04 -0.02 -0.05 -0.42 -0.24 -0.02 -0.19 -0.11 10 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.07 -0.04 11 1 -0.01 -0.04 -0.02 0.00 -0.02 -0.01 0.13 0.80 0.49 12 6 0.00 -0.05 0.02 0.00 0.00 0.00 0.00 0.01 0.01 13 1 0.09 0.56 0.36 -0.01 -0.06 -0.04 -0.01 -0.06 -0.04 14 1 0.38 -0.07 -0.28 -0.04 0.01 0.03 0.07 -0.01 -0.05 15 1 -0.45 0.04 -0.31 0.05 -0.01 0.03 -0.09 0.01 -0.05 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 -- 3119.4198 3140.6674 3146.2686 Red. masses -- 1.0999 1.1021 1.1025 Frc consts -- 6.3062 6.4047 6.4301 IR Inten -- 12.5092 15.4564 15.8864 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 -0.01 0.00 -0.31 -0.48 0.28 -0.08 -0.13 0.08 2 6 0.00 0.00 0.00 -0.02 0.05 -0.07 0.02 0.01 -0.01 3 1 0.00 0.00 0.01 0.36 -0.14 0.63 0.02 0.00 0.02 4 1 -0.03 0.01 0.01 0.14 -0.03 -0.05 -0.16 0.05 0.03 5 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.04 -0.01 0.06 0.00 0.00 0.00 7 6 -0.02 -0.09 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.14 0.34 -0.33 -0.01 -0.02 0.02 0.01 0.02 -0.02 9 1 0.08 0.70 0.42 0.00 -0.01 -0.01 0.01 0.04 0.03 10 6 0.00 -0.02 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 11 1 0.04 0.20 0.13 0.01 0.04 0.02 0.02 0.14 0.08 12 6 0.00 0.01 0.01 0.00 0.01 0.01 -0.02 -0.05 -0.07 13 1 -0.01 -0.06 -0.04 -0.01 -0.07 -0.04 0.09 0.59 0.36 14 1 0.04 -0.01 -0.03 0.04 -0.01 -0.03 -0.28 0.03 0.19 15 1 -0.05 0.01 -0.03 -0.05 0.01 -0.03 0.45 -0.06 0.30 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 -- 3147.8046 3157.9916 3833.9582 Red. masses -- 1.1030 1.1024 1.0685 Frc consts -- 6.4392 6.4774 9.2538 IR Inten -- 19.6862 4.5291 44.6716 Atom AN X Y Z X Y Z X Y Z 1 1 0.20 0.35 -0.21 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.09 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.11 -0.05 0.23 0.00 0.00 -0.01 0.00 0.00 0.00 4 1 0.76 -0.24 -0.17 -0.01 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 0.02 -0.01 0.03 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 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.03 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.01 0.05 0.03 0.00 -0.02 -0.01 0.00 0.00 0.00 12 6 -0.01 -0.01 -0.02 -0.09 0.02 0.01 0.00 0.00 0.00 13 1 0.02 0.13 0.08 -0.03 -0.06 -0.04 0.00 0.00 0.00 14 1 -0.05 0.01 0.04 0.63 -0.10 -0.48 0.00 0.00 0.00 15 1 0.10 -0.01 0.07 0.48 -0.05 0.34 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 -0.06 0.00 -0.01 18 1 0.00 0.00 0.00 0.00 0.00 0.00 1.00 -0.01 0.08 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 -- 658.360702019.853082270.50679 X 0.99970 -0.02170 0.01096 Y 0.02179 0.99973 -0.00817 Z -0.01078 0.00841 0.99991 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.13156 0.04288 0.03815 Rotational constants (GHZ): 2.74127 0.89350 0.79486 Zero-point vibrational energy 436006.4 (Joules/Mol) 104.20802 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 54.51 94.92 149.29 237.96 247.30 (Kelvin) 319.03 323.03 351.70 380.48 433.93 500.65 535.65 664.19 737.90 743.23 907.77 1194.46 1248.91 1279.43 1297.76 1360.78 1469.01 1486.33 1500.15 1605.73 1671.39 1700.85 1734.80 1833.25 1851.47 1913.32 1967.80 1980.78 1994.67 2021.73 2037.97 2043.67 2066.40 2140.19 2143.94 2148.01 2169.52 2182.71 4356.06 4407.04 4408.69 4413.32 4444.75 4488.14 4518.71 4526.77 4528.98 4543.64 5516.20 Zero-point correction= 0.166066 (Hartree/Particle) Thermal correction to Energy= 0.177039 Thermal correction to Enthalpy= 0.177983 Thermal correction to Gibbs Free Energy= 0.128482 Sum of electronic and zero-point Energies= -497.698909 Sum of electronic and thermal Energies= -497.687937 Sum of electronic and thermal Enthalpies= -497.686993 Sum of electronic and thermal Free Energies= -497.736493 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 111.094 38.373 104.183 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.614 Rotational 0.889 2.981 29.492 Vibrational 109.316 32.411 32.700 Vibration 1 0.594 1.982 5.367 Vibration 2 0.597 1.971 4.270 Vibration 3 0.605 1.946 3.382 Vibration 4 0.624 1.885 2.487 Vibration 5 0.626 1.877 2.415 Vibration 6 0.648 1.808 1.945 Vibration 7 0.649 1.804 1.922 Vibration 8 0.660 1.772 1.770 Vibration 9 0.671 1.738 1.632 Vibration 10 0.694 1.671 1.408 Vibration 11 0.726 1.579 1.175 Vibration 12 0.744 1.529 1.070 Vibration 13 0.819 1.335 0.761 Vibration 14 0.868 1.221 0.627 Vibration 15 0.872 1.213 0.618 Q Log10(Q) Ln(Q) Total Bot 0.798598D-59 -59.097672 -136.077418 Total V=0 0.193753D+18 17.287248 39.805359 Vib (Bot) 0.104046D-72 -72.982775 -168.049049 Vib (Bot) 1 0.546167D+01 0.737326 1.697755 Vib (Bot) 2 0.312796D+01 0.495261 1.140380 Vib (Bot) 3 0.197646D+01 0.295889 0.681309 Vib (Bot) 4 0.122031D+01 0.086469 0.199101 Vib (Bot) 5 0.117172D+01 0.068824 0.158474 Vib (Bot) 6 0.891423D+00 -0.049916 -0.114936 Vib (Bot) 7 0.879330D+00 -0.055848 -0.128595 Vib (Bot) 8 0.800515D+00 -0.096630 -0.222500 Vib (Bot) 9 0.732856D+00 -0.134981 -0.310806 Vib (Bot) 10 0.629995D+00 -0.200663 -0.462043 Vib (Bot) 11 0.530919D+00 -0.274972 -0.633146 Vib (Bot) 12 0.488245D+00 -0.311362 -0.716937 Vib (Bot) 13 0.367947D+00 -0.434215 -0.999817 Vib (Bot) 14 0.316783D+00 -0.499238 -1.149539 Vib (Bot) 15 0.313452D+00 -0.503829 -1.160110 Vib (V=0) 0.252432D+04 3.402145 7.833728 Vib (V=0) 1 0.598451D+01 0.777029 1.789175 Vib (V=0) 2 0.366767D+01 0.564390 1.299556 Vib (V=0) 3 0.253873D+01 0.404616 0.931663 Vib (V=0) 4 0.181877D+01 0.259777 0.598159 Vib (V=0) 5 0.177394D+01 0.248940 0.573205 Vib (V=0) 6 0.152207D+01 0.182436 0.420074 Vib (V=0) 7 0.151154D+01 0.179421 0.413132 Vib (V=0) 8 0.144384D+01 0.159518 0.367303 Vib (V=0) 9 0.138717D+01 0.142131 0.327269 Vib (V=0) 10 0.130430D+01 0.115377 0.265664 Vib (V=0) 11 0.122930D+01 0.089657 0.206443 Vib (V=0) 12 0.119884D+01 0.078763 0.181358 Vib (V=0) 13 0.112079D+01 0.049526 0.114037 Vib (V=0) 14 0.109190D+01 0.038185 0.087924 Vib (V=0) 15 0.109013D+01 0.037478 0.086296 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.616983D+08 7.790273 17.937766 Rotational 0.622013D+06 5.793800 13.340717 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000003072 -0.000004998 -0.000007022 2 6 0.000017658 -0.000015298 0.000006924 3 1 -0.000009962 0.000019245 -0.000001279 4 1 -0.000002682 -0.000001160 0.000003317 5 6 -0.000055152 -0.000042135 0.000012903 6 1 0.000008682 -0.000003551 0.000008244 7 6 -0.000018826 -0.000005376 0.000023090 8 1 0.000007887 -0.000000123 -0.000003299 9 1 0.000007668 -0.000003975 -0.000008309 10 6 -0.000050366 0.000008732 -0.000016899 11 1 0.000009429 -0.000008278 -0.000001813 12 6 0.000010625 0.000004568 -0.000023766 13 1 -0.000001158 0.000002649 0.000002118 14 1 0.000011378 0.000001325 0.000004615 15 1 0.000005662 0.000003657 0.000004682 16 8 -0.000007330 0.000050054 -0.000001228 17 8 0.000003829 -0.000012401 -0.000034805 18 1 0.000027841 0.000018851 0.000015249 19 8 0.000161987 0.000006589 0.000119741 20 8 -0.000124098 -0.000018375 -0.000102465 ------------------------------------------------------------------- Cartesian Forces: Max 0.000161987 RMS 0.000037326 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000160641 RMS 0.000022869 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 --- 0.00146 0.00229 0.00263 0.00393 0.00458 Eigenvalues --- 0.00574 0.01168 0.03346 0.03786 0.03844 Eigenvalues --- 0.04167 0.04387 0.04433 0.04484 0.04583 Eigenvalues --- 0.05390 0.05783 0.06889 0.06976 0.07612 Eigenvalues --- 0.10969 0.12392 0.12516 0.13329 0.13595 Eigenvalues --- 0.14488 0.14926 0.17909 0.18266 0.18872 Eigenvalues --- 0.19598 0.20231 0.22796 0.24179 0.27359 Eigenvalues --- 0.28714 0.30267 0.30994 0.32157 0.32676 Eigenvalues --- 0.33621 0.33924 0.34213 0.34328 0.34397 Eigenvalues --- 0.34507 0.34633 0.34855 0.35010 0.35107 Eigenvalues --- 0.36300 0.43943 0.52702 0.53753 Angle between quadratic step and forces= 77.77 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00068939 RMS(Int)= 0.00000031 Iteration 2 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05869 0.00000 0.00000 0.00000 0.00000 2.05868 R2 2.05904 -0.00001 0.00000 -0.00003 -0.00003 2.05901 R3 2.05629 0.00000 0.00000 0.00002 0.00002 2.05631 R4 2.86879 0.00000 0.00000 -0.00001 -0.00001 2.86878 R5 2.06882 -0.00001 0.00000 -0.00002 -0.00002 2.06880 R6 2.88701 0.00002 0.00000 0.00005 0.00005 2.88706 R7 2.69395 -0.00007 0.00000 -0.00023 -0.00023 2.69371 R8 2.06374 0.00000 0.00000 0.00002 0.00002 2.06376 R9 2.06021 0.00001 0.00000 0.00001 0.00001 2.06022 R10 2.87151 0.00001 0.00000 -0.00005 -0.00005 2.87146 R11 2.06036 -0.00001 0.00000 -0.00001 -0.00001 2.06035 R12 2.85733 -0.00002 0.00000 -0.00006 -0.00006 2.85728 R13 2.76870 0.00002 0.00000 0.00020 0.00020 2.76890 R14 2.05954 0.00000 0.00000 -0.00002 -0.00002 2.05952 R15 2.05585 -0.00001 0.00000 -0.00001 -0.00001 2.05584 R16 2.05675 0.00001 0.00000 0.00002 0.00002 2.05678 R17 2.69105 0.00000 0.00000 0.00009 0.00009 2.69115 R18 1.81839 -0.00003 0.00000 -0.00005 -0.00005 1.81833 R19 2.45484 -0.00016 0.00000 -0.00037 -0.00037 2.45447 A1 1.89230 0.00000 0.00000 0.00001 0.00001 1.89230 A2 1.89690 0.00000 0.00000 -0.00003 -0.00003 1.89686 A3 1.91637 -0.00002 0.00000 -0.00016 -0.00016 1.91621 A4 1.88834 -0.00001 0.00000 -0.00005 -0.00005 1.88828 A5 1.93938 0.00003 0.00000 0.00027 0.00027 1.93966 A6 1.92954 0.00000 0.00000 -0.00004 -0.00004 1.92950 A7 1.90966 0.00000 0.00000 -0.00011 -0.00011 1.90955 A8 1.99770 0.00001 0.00000 -0.00005 -0.00005 1.99766 A9 1.82167 0.00001 0.00000 0.00018 0.00018 1.82185 A10 1.87215 0.00000 0.00000 -0.00010 -0.00010 1.87204 A11 1.88305 0.00000 0.00000 0.00004 0.00004 1.88308 A12 1.97655 -0.00001 0.00000 0.00005 0.00005 1.97659 A13 1.86890 -0.00001 0.00000 0.00002 0.00002 1.86892 A14 1.89608 -0.00001 0.00000 0.00006 0.00006 1.89615 A15 2.02720 0.00004 0.00000 0.00018 0.00018 2.02738 A16 1.86701 0.00000 0.00000 -0.00009 -0.00009 1.86692 A17 1.88929 -0.00002 0.00000 -0.00010 -0.00010 1.88919 A18 1.90879 -0.00002 0.00000 -0.00009 -0.00009 1.90870 A19 1.94420 0.00000 0.00000 0.00014 0.00014 1.94433 A20 2.01591 0.00002 0.00000 0.00017 0.00017 2.01608 A21 1.81733 0.00002 0.00000 0.00003 0.00003 1.81736 A22 1.93382 0.00000 0.00000 -0.00004 -0.00004 1.93378 A23 1.83320 0.00000 0.00000 -0.00011 -0.00011 1.83309 A24 1.90632 -0.00003 0.00000 -0.00023 -0.00023 1.90610 A25 1.92874 0.00000 0.00000 0.00009 0.00009 1.92883 A26 1.91680 0.00000 0.00000 0.00008 0.00008 1.91688 A27 1.91780 -0.00001 0.00000 -0.00011 -0.00011 1.91770 A28 1.88398 0.00000 0.00000 0.00003 0.00003 1.88401 A29 1.91008 0.00000 0.00000 0.00006 0.00006 1.91013 A30 1.90600 0.00000 0.00000 -0.00015 -0.00015 1.90585 A31 1.89470 -0.00008 0.00000 -0.00021 -0.00021 1.89449 A32 1.76663 -0.00004 0.00000 -0.00021 -0.00021 1.76643 A33 1.95634 0.00004 0.00000 0.00017 0.00017 1.95651 D1 -1.19028 0.00001 0.00000 0.00097 0.00097 -1.18931 D2 0.91113 0.00000 0.00000 0.00072 0.00072 0.91185 D3 3.08140 0.00001 0.00000 0.00089 0.00089 3.08229 D4 2.99957 0.00000 0.00000 0.00089 0.00089 3.00046 D5 -1.18221 0.00000 0.00000 0.00064 0.00064 -1.18156 D6 0.98807 0.00000 0.00000 0.00081 0.00081 0.98887 D7 0.90252 0.00000 0.00000 0.00080 0.00080 0.90332 D8 3.00393 0.00000 0.00000 0.00056 0.00056 3.00449 D9 -1.10898 0.00000 0.00000 0.00072 0.00072 -1.10826 D10 -1.22163 0.00000 0.00000 0.00024 0.00024 -1.22139 D11 3.05080 0.00001 0.00000 0.00030 0.00030 3.05110 D12 0.89111 0.00000 0.00000 0.00024 0.00024 0.89135 D13 0.90049 0.00000 0.00000 -0.00001 -0.00001 0.90048 D14 -1.11027 0.00000 0.00000 0.00005 0.00005 -1.11021 D15 3.01322 0.00000 0.00000 0.00000 0.00000 3.01322 D16 2.97610 -0.00001 0.00000 0.00000 0.00000 2.97610 D17 0.96535 0.00000 0.00000 0.00006 0.00006 0.96540 D18 -1.19435 -0.00001 0.00000 0.00000 0.00000 -1.19435 D19 3.01858 0.00000 0.00000 0.00023 0.00023 3.01881 D20 0.98848 0.00000 0.00000 0.00025 0.00025 0.98873 D21 -1.08083 0.00001 0.00000 0.00033 0.00033 -1.08051 D22 -1.01439 0.00000 0.00000 -0.00072 -0.00072 -1.01511 D23 1.21178 0.00001 0.00000 -0.00050 -0.00050 1.21128 D24 -2.98135 -0.00001 0.00000 -0.00067 -0.00067 -2.98202 D25 1.08743 0.00001 0.00000 -0.00065 -0.00065 1.08678 D26 -2.96959 0.00001 0.00000 -0.00043 -0.00043 -2.97002 D27 -0.87953 0.00000 0.00000 -0.00060 -0.00060 -0.88013 D28 3.11570 -0.00001 0.00000 -0.00085 -0.00085 3.11484 D29 -0.94132 0.00000 0.00000 -0.00064 -0.00064 -0.94196 D30 1.14874 -0.00002 0.00000 -0.00081 -0.00081 1.14793 D31 0.91321 0.00000 0.00000 -0.00099 -0.00099 0.91222 D32 -1.16340 0.00000 0.00000 -0.00113 -0.00113 -1.16453 D33 3.02283 0.00000 0.00000 -0.00093 -0.00093 3.02190 D34 -3.13863 0.00001 0.00000 -0.00069 -0.00069 -3.13932 D35 1.06795 0.00000 0.00000 -0.00083 -0.00083 1.06712 D36 -1.02901 0.00001 0.00000 -0.00063 -0.00063 -1.02964 D37 -1.12740 -0.00001 0.00000 -0.00097 -0.00097 -1.12837 D38 3.07918 -0.00001 0.00000 -0.00111 -0.00111 3.07807 D39 0.98222 -0.00001 0.00000 -0.00091 -0.00091 0.98131 D40 2.87002 0.00000 0.00000 -0.00013 -0.00013 2.86989 D41 0.82451 -0.00001 0.00000 -0.00025 -0.00025 0.82426 D42 -1.25044 0.00001 0.00000 -0.00004 -0.00004 -1.25048 D43 -1.92793 0.00001 0.00000 -0.00005 -0.00005 -1.92797 Item Value Threshold Converged? Maximum Force 0.000161 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.002474 0.001800 NO RMS Displacement 0.000689 0.001200 YES Predicted change in Energy=-1.014400D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-NODE352\Freq\UwB97XD\Aug-CC-pVTZ\C5H11O4(2)\ROOT\11-Aug-2017\ 0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/Aug-CC-pVTZ Freq\\Titel\\0,2\H,-0.8930192374,2.6677879713,0.1978915118\C,-1.40355 41653,1.814921672,0.6437496556\H,-0.8835272293,1.5439192585,1.56209089 67\H,-2.4177876196,2.1121457068,0.9026770058\C,-1.4216378339,0.6562164 043,-0.3369146657\H,-2.0701738731,0.9055672553,-1.1829354507\C,-0.0528 763348,0.289081847,-0.9076030958\H,0.2447649969,1.1009200286,-1.574666 9164\H,-0.1600967537,-0.6048497253,-1.5223869997\C,1.0591324795,0.0735 981745,0.105313226\H,1.2124093893,0.9594695344,0.7221480799\C,0.925837 4404,-1.1629363825,0.9652357558\H,0.775842056,-2.0457258574,0.34396148 74\H,0.0638819688,-1.0646654946,1.6216821342\H,1.8223871163,-1.2926511 717,1.5685228749\O,-2.034290113,-0.4092274294,0.3854075119\O,-2.246671 4563,-1.4985000025,-0.5069394016\H,-3.2060487773,-1.4954264223,-0.5811 634616\O,2.2706367543,-0.035079715,-0.7114274592\O,3.3511171923,0.1001 143482,-0.0030496891\\Version=EM64L-G09RevD.01\State=2-A\HF=-497.86497 56\S2=0.75463\S2-1=0.\S2A=0.750014\RMSD=3.057e-09\RMSF=3.733e-05\ZeroP oint=0.1660661\Thermal=0.1770388\Dipole=-1.5801291,0.4886791,-0.085284 \DipoleDeriv=0.0372399,-0.0835476,0.036009,-0.0707619,-0.0395874,0.024 0404,0.0335264,0.0515524,0.0227406,0.0181699,-0.0285182,0.0074233,-0.0 337082,-0.0559136,-0.0576993,0.0523366,-0.0457637,0.0255183,0.0316679, 0.0177865,-0.0809097,0.0334104,0.0432865,0.054266,-0.0790203,0.0121946 ,-0.0473032,-0.1034091,0.081437,0.0540471,0.0434622,0.0518411,-0.02720 43,0.0320105,-0.033771,0.0512845,0.6064871,0.109202,-0.0423575,0.10529 84,0.5728725,-0.0737092,-0.1961028,-0.1618553,0.3373268,-0.1180399,0.0 265888,-0.1118013,0.0047239,-0.0126413,-0.0031305,-0.0537586,0.0725707 ,-0.091614,-0.1189857,-0.0124057,0.0600679,0.0705866,0.011243,-0.03177 43,0.0642044,0.0353087,0.0042882,0.0209657,-0.0287728,0.0043795,-0.028 611,-0.0418318,0.1077407,-0.0119308,0.0917223,0.0010508,0.0452593,0.03 26619,-0.0072917,0.0311321,-0.0337039,-0.0915002,-0.0273457,-0.0488959 ,0.0211038,0.658956,0.0182843,-0.036026,-0.05941,0.3560693,-0.0671454, -0.0788007,-0.0885877,0.2969767,-0.0143555,-0.0539465,-0.031461,0.0109 432,-0.0835903,-0.0458485,0.0310392,-0.0322475,-0.0109737,-0.07503,0.0 214115,-0.0058407,0.0370304,-0.0213733,0.098494,0.0511733,0.076043,-0. 0192085,0.0866005,-0.0258264,-0.0122308,-0.0170252,-0.0426878,-0.03395 67,-0.0192002,-0.0961115,-0.0121317,0.0345164,-0.0022156,0.0972565,-0. 0157452,0.0525859,-0.027432,0.1113054,-0.0079295,0.0386933,-0.0305851, 0.0408237,-0.1055081,0.0051245,0.0451156,0.0215989,-0.0706907,0.030635 5,0.0246387,-0.4575589,0.0124316,0.102727,-0.0690171,-0.2874197,0.1138 159,0.1458146,0.198158,-0.2724908,-0.188747,-0.1955828,-0.023323,-0.14 60665,-0.4405026,0.0422567,-0.0345153,-0.0556425,-0.2913843,0.1981899, 0.063405,-0.0022924,0.0702467,0.2610619,-0.0284808,0.0074137,-0.048673 9,0.2855642,-0.5108785,-0.050881,-0.1010599,0.0303622,-0.1626592,0.009 2414,-0.0989936,0.0197189,-0.2870932,-0.120463,0.0576641,0.1981917,-0. 0019756,-0.1721649,0.0164273,0.1415346,0.0315742,-0.0769863\Polar=95.4 645579,1.821304,80.4993451,2.7947209,1.6671106,73.7236644\PG=C01 [X(C5 H11O4)]\NImag=0\\0.11119070,0.10877907,0.22992955,-0.05834818,-0.09351 643,0.09869920,-0.10578401,-0.09840882,0.05332465,0.59027395,-0.099836 19,-0.21158615,0.08820781,0.00090924,0.52664128,0.05280186,0.08612776, -0.09325375,-0.00514270,-0.04922408,0.53973615,0.00784985,-0.00314896, 0.01420747,-0.10982591,0.03450038,-0.10800805,0.11694648,0.01378867,-0 .00575092,0.02048947,0.03461400,-0.06571592,0.05867316,-0.03806754,0.0 6888320,-0.00596054,0.00209653,-0.00989487,-0.10736523,0.05669519,-0.2 3640628,0.11865187,-0.06050556,0.25718402,-0.01224852,0.00437114,0.001 97762,-0.28733185,0.06911219,0.05867087,-0.01310182,0.00293677,0.00406 038,0.30823770,-0.02442539,0.00844701,0.00506301,0.06674043,-0.0664762 0,-0.01615774,0.00767010,-0.00298866,-0.00221863,-0.07455032,0.0699899 3,0.01173390,-0.00441143,-0.00369104,0.05657281,-0.01653573,-0.0618713 2,-0.02615656,0.00689003,0.00778778,-0.06389558,0.02155852,0.06589516, -0.00203846,-0.01116883,-0.01062281,-0.08125471,0.00199048,-0.00483566 ,-0.00093953,-0.01489471,-0.01125876,0.00158126,0.02559891,0.02263416, 0.50878408,0.00074973,-0.01809528,-0.01643748,0.00365604,-0.13788678,- 0.06224612,-0.00164157,0.00763187,0.00660921,-0.00157846,-0.00786305,- 0.00516104,-0.02956508,0.46756886,0.00023621,0.01476973,0.01066933,0.0 0092048,-0.05516729,-0.14022129,-0.00034936,-0.02369177,-0.01974371,-0 .00082433,-0.00556163,-0.00681255,0.05886502,0.01492444,0.58689733,-0. 00015847,-0.00025765,-0.00023821,0.00025909,0.00056632,0.00057436,0.00 097746,-0.00017953,0.00056091,0.00093676,-0.00040181,0.00034025,-0.146 10770,0.03337698,-0.11985966,0.15803335,-0.00003181,0.00067866,0.00099 722,-0.01497977,0.00590786,-0.02264213,-0.00019964,-0.00404867,-0.0037 0718,0.00023906,0.00105063,0.00077383,0.03302258,-0.05820849,0.0333927 6,-0.03345904,0.07146354,-0.00017307,-0.00030995,0.00036532,-0.0116832 6,0.00237523,-0.01587221,0.00015390,-0.00304320,-0.00143356,0.00044504 ,0.00048923,0.00023876,-0.11662620,0.03901106,-0.19177556,0.11978701,- 0.04780748,0.21799287,0.00007235,-0.00015048,0.00025148,0.00142189,0.0 0424227,0.00241146,0.00023629,-0.00037215,-0.00051511,0.00095979,-0.00 169084,-0.00134407,-0.16233532,0.03196866,0.02013191,-0.02299286,0.008 37609,0.00905619,0.48662943,0.00049441,0.00060131,0.00016465,0.0260361 2,-0.00711968,-0.00997683,-0.00053660,0.00072266,0.00034098,-0.0003774 5,-0.00362863,-0.00431098,0.03352668,-0.08801474,-0.01469986,0.0069249 3,-0.00041870,-0.00329687,0.02917974,0.60732538,0.00022988,0.00090903, 0.00068858,0.01961898,-0.00836210,-0.00767037,0.00073878,0.00088044,0. 00023765,-0.00004047,-0.00230111,-0.00215262,0.02518271,-0.01247998,-0 .09395051,-0.02292484,0.00664820,0.00875740,-0.00266967,0.00183807,0.5 3522847,0.00012955,0.00053155,0.00023523,0.00073152,-0.00033246,-0.000 30151,-0.00006236,0.00000437,-0.00009486,0.00000982,0.00005870,-0.0003 3580,-0.00627248,-0.02351425,0.01638963,0.00024000,-0.00047757,-0.0007 5871,-0.06697650,-0.05431876,0.04351997,0.07752252,0.00022585,0.000027 82,-0.00016769,-0.00025156,0.00011878,-0.00028318,0.00015894,0.0000054 9,-0.00006713,-0.00005600,0.00014642,0.00010467,0.00294279,0.00455885, -0.00536108,-0.00071154,0.00062564,0.00007319,-0.05445776,-0.19403250, 0.11788325,0.05772315,0.20837777,0.00012181,-0.00070829,-0.00026112,-0 .00036928,0.00049969,-0.00008688,0.00006435,0.00000698,0.00016189,-0.0 0008963,-0.00020373,0.00029307,0.00245889,0.01049690,-0.00907671,-0.00 018448,-0.00026947,0.00087280,0.04212841,0.11701811,-0.14335760,-0.045 71904,-0.13049173,0.15598215,0.00000491,-0.00024471,-0.00031837,-0.005 87566,0.00000585,0.00154707,0.00000939,-0.00001141,0.00018840,-0.00005 849,0.00123711,0.00137912,0.00342954,0.02756263,0.01778774,0.00092365, -0.00029010,-0.00047569,-0.05051831,-0.02174483,-0.01605971,-0.0014356 4,-0.00744669,-0.00540287,0.05857318,-0.00000077,0.00041960,0.00017634 ,0.00151801,0.00033849,0.00011522,0.00004535,-0.00002954,-0.00012109,- 0.00005728,-0.00013449,-0.00052123,-0.00099201,-0.00674103,-0.00382375 ,0.00039202,-0.00007985,0.00010835,-0.02026103,-0.22957157,-0.12235193 ,-0.00143392,-0.01858149,-0.01322931,0.02204202,0.24791432,-0.00015834 ,-0.00010863,0.00005616,0.00272192,0.00009374,0.00042945,-0.00022680,0 .00014321,0.00026235,-0.00005982,-0.00065661,-0.00036664,0.00048485,-0 .01109807,-0.00910594,0.00012322,0.00063223,0.00037968,-0.01628933,-0. 11958820,-0.13123327,0.00134150,0.01693919,0.01203636,0.01893602,0.133 30417,0.14245448,0.00026730,0.00008047,0.00032869,0.00018990,-0.000029 07,0.00066731,-0.00097491,0.00119663,-0.00006961,0.00012934,-0.0006796 6,-0.00097120,-0.02630231,0.00589443,-0.01533043,-0.00177851,0.0006982 4,0.00179575,-0.12615501,0.00539467,-0.06388923,0.00567064,-0.00074581 ,0.00635116,-0.00441356,0.00012167,-0.00319007,0.42057632,0.00030370,- 0.00031194,0.00024965,0.00051655,-0.00032380,0.00118983,0.00069424,0.0 0033076,-0.00082776,-0.00050622,0.00002364,-0.00036382,0.00621530,-0.0 0256424,0.00632996,0.00146756,0.00050140,-0.00104391,0.00965757,-0.087 38286,0.00658050,0.02034889,-0.00410398,0.01909026,-0.02117434,0.00465 903,-0.02096327,0.01867760,0.57005192,0.00011104,-0.00002319,0.0001752 3,0.00125417,0.00027692,0.00140514,0.00043724,-0.00018366,-0.00107394, -0.00031361,-0.00051599,-0.00086416,0.00506064,-0.00261421,0.01940028, 0.00559815,-0.00186867,-0.00102186,-0.04698782,0.00421041,-0.14594523, -0.01602508,0.00198696,-0.01572169,-0.01589657,0.00335654,-0.01551270, 0.07607469,0.05817475,0.53022216,-0.00012262,0.00028289,-0.00009638,-0 .00063972,0.00018221,0.00000024,-0.00135664,0.00049097,0.00092561,0.00 028770,0.00001101,0.00026447,0.00123967,-0.00085122,-0.00032535,0.0001 8683,0.00018713,0.00008754,-0.00224928,-0.02065012,-0.01447278,0.00084 364,0.00048197,0.00038874,-0.00322652,0.00137313,-0.00346247,-0.053151 46,-0.03770459,-0.03138690,0.06547988,-0.00007706,-0.00016355,-0.00003 209,0.00090228,0.00008901,-0.00090203,0.00064893,-0.00030302,0.0004038 8,0.00021986,-0.00001017,0.00042805,-0.00032242,-0.00019563,-0.0008580 5,-0.00020991,0.00005108,0.00009198,-0.00005194,0.00608373,0.00400673, -0.00045353,0.00055841,-0.00037391,0.00150576,0.00065937,0.00110525,-0 .03195609,-0.22696479,-0.11903338,0.03291325,0.24343368,-0.00020843,0. 00027620,-0.00016568,0.00041178,-0.00021479,0.00016290,0.00079073,-0.0 0030731,0.00032565,0.00024115,0.00016928,0.00018621,0.00065943,-0.0004 0487,-0.00016520,0.00007881,0.00005523,0.00001360,-0.00438810,-0.01631 397,-0.01162901,0.00049643,0.00004063,0.00023581,-0.00248895,0.0010630 0,-0.00198816,-0.02356937,-0.11781247,-0.12847200,0.01992064,0.1286188 1,0.14830412,0.00005800,-0.00013581,-0.00000115,-0.00015469,-0.0000590 2,-0.00018538,-0.00004717,0.00030667,0.00014361,0.00000328,0.00001093, 0.00015772,0.00102805,-0.00026656,-0.00044924,0.00008454,-0.00010314,0 .00013664,0.00727840,0.02264090,-0.01591927,-0.00451019,0.00133181,-0. 00417309,0.00085875,0.00001560,0.00079614,-0.07753585,-0.00367830,-0.0 0564584,0.00122439,-0.00463828,0.00230856,0.59588885,0.00004766,0.0001 0903,-0.00003134,-0.00006946,-0.00033613,0.00002067,-0.00003805,-0.000 00125,0.00004174,0.00005315,0.00008801,-0.00001010,0.00012966,-0.00007 077,-0.00057652,-0.00019753,0.00004457,0.00006822,0.00147671,-0.004098 85,0.00436309,-0.00020553,0.00082937,-0.00082078,-0.00085466,0.0015789 3,-0.00124604,-0.00580549,-0.17356237,0.05388147,-0.00209831,-0.022805 78,0.01795477,-0.00597189,0.51599316,-0.00008081,0.00013069,-0.0001443 5,0.00008506,-0.00003985,-0.00007700,-0.00012281,-0.00017846,0.0001323 4,0.00009404,0.00003791,0.00006693,-0.00028320,-0.00073411,0.00066047, 0.00011565,-0.00004599,-0.00002562,0.00005573,0.01881784,-0.01371300,- 0.00246471,0.00087537,-0.00175588,0.00107097,0.00080034,0.00077412,-0. 00188832,0.05051389,-0.11023921,-0.00249868,-0.01396141,0.01221341,0.0 0695575,0.04763139,0.55140042,-0.00006982,-0.00000325,-0.00006161,0.00 007559,0.00002136,0.00007471,0.00002925,-0.00015588,-0.00004789,-0.000 00211,0.00001598,-0.00001180,0.00019841,0.00042276,-0.00006084,-0.0000 2447,-0.00005585,0.00002181,-0.00002679,0.00096630,0.00051459,-0.00005 567,-0.00011077,-0.00003714,0.00019811,0.00012426,-0.00012035,-0.00211 631,-0.00335838,-0.00071040,0.00092593,-0.00035355,0.00018231,-0.05275 969,-0.02909925,-0.02306896,0.05084921,-0.00002718,0.00006832,-0.00002 681,-0.00007588,0.00003053,-0.00008813,-0.00007989,0.00001625,0.000139 78,0.00006471,0.00002838,0.00007477,0.00000625,-0.00023148,0.00008067, 0.00007122,0.00002424,-0.00002598,-0.00063760,0.00110052,-0.00127624,- 0.00010716,0.00052459,0.00007370,0.00070254,0.00009292,0.00099360,-0.0 0332826,-0.02588576,-0.01720929,-0.00049819,-0.00325717,0.00404172,-0. 02903062,-0.22023438,-0.12333385,0.03267249,0.24252772,0.00002396,-0.0 0003892,0.00006114,-0.00002085,0.00005446,-0.00010739,0.00000622,0.000 09451,-0.00000737,-0.00001599,-0.00004550,0.00000946,-0.00016441,-0.00 014109,-0.00004260,-0.00000557,0.00003800,-0.00000518,0.00044835,0.000 40748,0.00171312,0.00016677,-0.00019133,0.00009016,0.00002312,-0.00041 797,-0.00023168,0.00274558,0.01825372,0.01139971,0.00058725,0.00359812 ,-0.00198606,-0.02226192,-0.12629794,-0.13876011,0.02398965,0.13385124 ,0.14700848,-0.00003423,-0.00004225,-0.00003455,-0.00003612,0.00002038 ,0.00018336,0.00009829,-0.00003947,-0.00003254,-0.00002227,0.00002201, -0.00002632,0.00032292,0.00078032,-0.00017708,0.00000015,-0.00018956,0 .00013809,0.00016462,-0.00033650,0.00014241,-0.00003692,-0.00009812,0. 00006694,0.00002554,-0.00002148,-0.00003433,-0.00270829,0.00093323,0.0 0026851,0.00024572,-0.00031602,-0.00003846,-0.21792335,0.02022428,0.13 416217,0.00432746,-0.00033319,-0.00435215,0.23416467,-0.00007463,0.000 06155,-0.00011722,0.00017320,-0.00000647,0.00029090,0.00003633,-0.0004 2514,-0.00020562,-0.00006115,0.00007511,-0.00009390,0.00053271,-0.0001 2214,0.00084990,-0.00001444,-0.00007211,-0.00008018,0.00042723,0.00083 497,-0.00050343,-0.00018191,-0.00002482,-0.00024254,0.00013564,-0.0000 6017,0.00003448,-0.02226342,0.00461925,0.01438913,0.00001544,0.0007465 9,-0.00120674,0.02162970,-0.05039509,-0.01566048,0.02169079,-0.0014139 0,-0.01521906,-0.02212213,0.05273365,0.00003430,-0.00012520,0.00002605 ,-0.00015819,-0.00003650,0.00008376,-0.00001946,0.00017461,0.00010053, 0.00002615,-0.00000814,0.00003764,0.00011063,0.00154647,-0.00138158,-0 .00009236,-0.00009740,0.00019690,-0.00062074,-0.00052361,0.00026089,0. 00002335,0.00000644,0.00020395,0.00005203,0.00014382,-0.00001077,0.014 32095,-0.00461909,-0.01169415,-0.00006580,0.00011538,0.00071767,0.1310 8256,-0.01449834,-0.14674025,0.01429914,-0.00051297,-0.01107654,-0.145 38235,0.01471211,0.15673653,-0.00000016,0.00003960,-0.00001507,0.00004 734,0.00000594,-0.00001568,-0.00003938,-0.00004483,-0.00004052,-0.0000 1002,0.00000331,0.00000510,-0.00011016,-0.00062384,0.00037265,0.000004 62,0.00007713,-0.00006985,0.00052715,-0.00059166,0.00110618,0.00012123 ,-0.00014918,0.00017079,-0.00003623,-0.00002650,0.00007831,0.00270413, -0.00086897,0.00263081,0.00036232,0.00055708,-0.00032734,-0.23332611,0 .02660376,-0.12584723,-0.00187302,0.00040690,0.00003688,-0.01773531,0. 00236359,-0.01490736,0.25019169,0.00000675,0.00002841,0.00004452,0.000 03971,0.00004675,-0.00001715,0.00000569,0.00002006,0.00000095,0.000008 96,-0.00003747,-0.00004125,-0.00062932,-0.00002719,0.00013675,0.000088 54,0.00001762,-0.00008278,-0.00272695,-0.00422260,0.00255811,0.0012339 5,-0.00012033,0.00130373,-0.00000740,0.00000941,0.00021906,0.02593975, -0.00361597,0.01653067,0.00020224,0.00086287,-0.00068730,0.02361868,-0 .05235936,0.01511147,-0.02229210,0.00455577,-0.01318998,0.00190925,-0. 00172137,0.00144535,-0.02808378,0.05487683,0.00000386,-0.00004882,0.00 000311,-0.00008697,-0.00001966,-0.00004233,0.00004149,0.00003245,0.000 07121,-0.00000323,0.00002429,0.00005068,0.00049075,0.00032803,-0.00058 190,-0.00010940,-0.00005107,0.00009560,0.00135024,0.00375725,-0.001344 35,-0.00101569,0.00048411,-0.00059658,0.00031020,-0.00001638,0.0004492 3,-0.01560359,0.00234551,-0.01329047,0.00062808,-0.00022449,0.00060398 ,-0.12303399,0.01534077,-0.13033235,-0.01429025,0.00346212,-0.00964853 ,0.01599033,-0.00262904,0.01324308,0.13627317,-0.02106425,0.13936835,- 0.00010490,0.00036088,0.00005022,-0.00055806,-0.00809010,-0.00133935,- 0.00000472,0.00009732,0.00043202,0.00042727,0.00064450,-0.00026924,-0. 08546100,-0.03041152,0.05105658,0.01123173,0.00538667,-0.00433149,-0.0 1504883,-0.03389756,0.02518448,-0.00799161,0.00193835,0.00321046,0.002 14820,-0.00017150,-0.00112237,0.00343745,-0.00066383,-0.00007584,-0.00 041615,-0.00011144,-0.00009694,-0.00280851,0.00056125,-0.00347844,0.00 032362,0.00003244,-0.00002084,-0.00200615,0.00053851,0.00113201,-0.000 96570,0.00020689,0.00058609,0.15399066,0.00004679,-0.00223273,-0.00221 052,-0.01418656,-0.03747988,0.00612176,0.00005641,0.00143283,0.0009328 0,-0.00029210,0.00086312,0.00121114,-0.04061127,-0.11913602,0.07864075 ,-0.00995126,-0.02118254,0.01422655,-0.01066644,-0.00111280,0.00297709 ,0.00015847,0.00045514,-0.00094848,-0.00016125,-0.00031624,-0.00093766 ,0.00011030,-0.00000859,0.00177683,-0.00000185,0.00005772,0.00001085,0 .00056033,0.00027638,0.00125027,-0.00024407,-0.00001303,0.00004837,0.0 0033453,-0.00016530,-0.00076839,0.00048430,0.00016315,-0.00049933,0.12 325764,0.35252997,-0.00065551,-0.00481836,-0.00313754,-0.00985514,-0.0 2001987,0.01112161,-0.00066398,-0.00030590,0.00123142,-0.00044315,-0.0 0000234,0.00085822,0.02914196,0.03378423,-0.14793025,0.01631182,0.0330 9490,-0.02288003,0.01433433,0.01904465,-0.01059976,0.00437230,-0.00219 417,-0.00067313,-0.00114442,-0.00033604,-0.00017044,-0.00136676,-0.000 00519,-0.00184274,0.00014356,-0.00001421,0.00004182,-0.00015795,0.0002 8701,-0.00102415,0.00021837,-0.00009951,-0.00006376,-0.00112863,0.0003 7221,0.00093805,-0.00048601,-0.00029953,0.00056913,-0.03414950,0.04059 425,0.32504456,0.00088629,-0.00118709,-0.00073732,-0.00206188,-0.00303 510,0.00344116,0.00005013,0.00039367,0.00041331,0.00032960,-0.00042843 ,-0.00020545,-0.00384227,-0.01438339,-0.02178620,0.00109674,0.00122853 ,0.00219761,-0.00140170,-0.00061781,-0.00034704,0.00063599,-0.00027007 ,-0.00049172,-0.00179270,-0.00213822,-0.00019586,0.00008488,-0.0007045 8,-0.00022681,-0.00004216,0.00010848,-0.00005558,-0.00030898,0.0003484 9,0.00018862,-0.00025430,0.00000997,-0.00000760,0.00014026,-0.00030791 ,-0.00011498,0.00007820,0.00004439,-0.00005140,-0.06073554,-0.05073452 ,-0.01687736,0.59507529,-0.00008846,-0.00203238,-0.00256021,-0.0068705 3,-0.00532089,0.00809682,-0.00010313,0.00014942,-0.00015940,0.00025492 ,0.00055572,0.00035716,-0.00185169,-0.03948923,-0.03402391,0.00185657, 0.00399337,-0.00173211,0.00033379,0.00297845,0.00024053,0.00075323,0.0 0001999,-0.00034206,-0.00137095,-0.00045901,0.00042329,0.00033697,-0.0 0086890,0.00026188,0.00007870,0.00014524,-0.00003127,-0.00001681,0.000 07543,0.00012497,-0.00014177,0.00008950,0.00018382,-0.00004683,-0.0002 8950,-0.00021006,0.00009602,0.00010596,-0.00005809,-0.02096374,-0.1595 3515,-0.08903100,0.02536955,0.22595617,0.00016305,-0.00011410,-0.00010 111,0.00012271,0.00162898,0.00319649,0.00043390,0.00086278,0.00046338, -0.00004429,0.00033604,-0.00008415,-0.00085534,0.00385179,0.00983113,0 .00136271,-0.00023654,0.00348167,0.00090129,-0.00000048,0.00077692,0.0 0002696,0.00047602,0.00027126,0.00023808,0.00150311,0.00046041,0.00007 882,0.00021851,-0.00030316,0.00020161,0.00002580,0.00012060,0.00005691 ,0.00006559,0.00006249,-0.00013674,0.00006808,0.00003297,0.00022027,-0 .00024946,-0.00007974,0.00004994,0.00004337,0.00004229,-0.00509353,-0. 12589266,-0.13921383,0.04076290,0.13489820,0.13384296,0.00005054,0.000 26012,0.00013250,0.00054966,0.00043068,-0.00032878,-0.00003760,0.00000 337,0.00003211,-0.00001824,-0.00004229,-0.00001944,-0.00193170,-0.0016 7693,0.00193854,-0.00046107,-0.00027967,-0.00042791,0.00012291,0.00045 510,-0.00007308,0.00018649,-0.00013421,-0.00018645,0.00001400,-0.00012 430,-0.00022216,-0.00020603,0.00004677,-0.00010252,-0.00002365,-0.0000 1667,0.00000275,0.00003999,0.00012099,0.00015832,0.00003047,-0.0000798 9,-0.00003170,-0.00004718,0.00003293,-0.00008011,0.00005145,-0.0000566 4,-0.00002666,0.00506752,0.00269984,0.00144737,-0.52784236,0.00261321, -0.03844498,0.52428851,0.00023613,-0.00034065,-0.00021207,-0.00038641, -0.00112522,0.00098785,0.00008985,0.00020306,0.00023238,0.00006501,-0. 00014090,-0.00013357,-0.00387080,-0.00107379,-0.00590556,0.00044474,-0 .00039696,0.00101753,0.00041220,-0.00051112,-0.00009133,-0.00002796,0. 00011170,0.00009910,0.00000909,0.00008456,0.00010203,-0.00010011,-0.00 007914,-0.00018554,0.00002551,0.00001827,0.00000818,0.00011678,-0.0000 8546,-0.00000551,-0.00015659,0.00010336,0.00001315,-0.00002270,-0.0000 4878,-0.00005884,0.00004374,0.00006738,0.00004249,-0.03901772,-0.01499 648,-0.00950090,0.04621010,-0.02629313,-0.01749417,-0.00422309,0.04452 152,0.00016473,-0.00009831,-0.00002059,-0.00037953,-0.00003358,0.00011 784,-0.00001898,-0.00004128,0.00001024,0.00005833,-0.00009942,0.000048 22,0.00126456,0.00016774,-0.00166925,-0.00010716,0.00062950,0.00014099 ,0.00028230,0.00017904,-0.00076962,0.00017030,0.00018159,0.00008272,-0 .00007624,0.00019343,0.00039440,-0.00008645,0.00006618,0.00006598,0.00 006058,0.00000615,0.00003240,-0.00002693,0.00002925,-0.00000453,-0.000 08779,0.00004575,0.00003557,0.00006617,-0.00012990,0.00001449,0.000003 38,0.00004721,0.00001465,-0.03158433,-0.01588780,-0.01315208,-0.005899 35,-0.01630563,-0.01295388,0.03620864,0.03101699,0.02767228,0.00004847 ,0.00000313,-0.00002136,-0.00007818,-0.00036405,-0.00009204,0.00010022 ,-0.00007410,-0.00014269,-0.00012077,0.00013942,0.00004904,0.00009327, -0.00021741,-0.00446346,-0.00128442,0.00048648,0.00029005,-0.04120946, 0.00802335,0.01132399,0.00082580,-0.00077646,0.00182506,0.00145106,-0. 00037646,0.00085325,-0.07303254,0.01493312,0.05257792,-0.01566972,0.00 241603,0.00983972,-0.01945298,-0.00581276,0.01925099,0.00105358,0.0006 6371,-0.00112567,0.00029062,-0.00309631,0.00086275,-0.00007287,0.00061 601,-0.00193400,-0.00051805,-0.00050967,0.00058364,-0.00003650,-0.0001 1421,-0.00005401,0.00011011,0.00008568,-0.00000909,0.47269863,-0.00008 973,0.00010412,-0.00005354,0.00018369,0.00017052,-0.00014175,-0.000061 44,-0.00009316,0.00032948,0.00015236,-0.00001076,0.00018127,-0.0003425 8,-0.00021071,0.00042643,0.00016778,0.00007535,-0.00004924,0.00302608, -0.00020220,-0.00185031,0.00023545,0.00041550,-0.00056809,-0.00023533, 0.00025650,0.00030916,0.00739200,-0.05105798,-0.01810550,0.02553791,-0 .00004798,-0.01648712,-0.02497651,0.00479581,0.01705655,0.00030342,0.0 0171804,-0.00060223,-0.00078562,-0.00436701,0.00342658,0.00035152,0.00 128876,-0.00066151,0.00028818,0.00030584,-0.00042111,0.00007405,0.0001 6651,0.00001417,-0.00002491,-0.00001742,0.00002449,0.02169574,0.053872 65,-0.00002593,0.00000149,-0.00006858,0.00017931,-0.00021918,-0.000630 41,0.00005895,0.00000188,0.00056823,0.00014253,0.00006402,0.00035966,- 0.00226526,0.00062802,-0.00527898,-0.00146406,0.00048911,0.00049684,-0 .02127257,0.00279086,0.01417182,-0.00024795,-0.00001590,0.00143530,-0. 00014220,-0.00006000,0.00079764,0.02410598,-0.02115954,-0.13856076,0.0 2679070,-0.00476904,-0.02079719,0.02763576,0.00283516,-0.02190697,-0.0 0076997,-0.00028904,0.00154768,-0.00071269,0.00571659,-0.00181386,-0.0 0025260,-0.00149142,0.00049013,-0.00007868,-0.00054271,0.00074038,-0.0 0002233,-0.00012229,0.00013843,0.00003544,0.00008477,-0.00004517,0.113 43517,0.05167098,0.35960608,0.00000320,0.00003899,-0.00001287,0.000051 85,-0.00024131,-0.00012323,0.00009268,0.00000718,0.00011951,0.00001157 ,0.00006634,0.00009891,-0.00008155,0.00031868,-0.00407281,-0.00116744, 0.00036425,0.00043653,-0.00849876,-0.00057089,0.00883413,0.00042417,0. 00040531,-0.00013291,-0.00027924,-0.00002857,-0.00025332,-0.06468518,- 0.00513533,-0.02664177,0.00610185,-0.00076475,-0.00375916,0.00236328,0 .00058697,-0.00240412,-0.00082947,-0.00043236,-0.00002109,0.00076955,0 .00054582,-0.00050251,0.00008083,-0.00012461,0.00048096,-0.00000725,-0 .00034959,0.00037505,-0.00005900,-0.00012485,0.00000976,0.00005617,0.0 0006652,-0.00000313,-0.32519625,-0.03289204,-0.16512961,0.39084897,-0. 00002751,0.00003821,-0.00002725,-0.00006029,0.00003389,0.00005515,-0.0 0002942,-0.00003932,-0.00001056,0.00000086,0.00002235,0.00000363,0.000 28335,0.00017096,0.00011803,0.00002603,-0.00002662,0.00001036,0.001914 86,0.00066924,0.00033138,0.00000528,0.00008766,-0.00039008,0.00034103, -0.00003974,0.00029909,-0.00093479,-0.00345567,0.00489385,0.00002194,0 .00104210,0.00122716,-0.00135444,0.00015875,0.00160896,-0.00024589,0.0 0015558,-0.00039885,0.00012986,0.00004069,-0.00011221,-0.00064413,0.00 006134,-0.00054438,0.00001478,0.00009463,-0.00012913,0.00001990,0.0000 5245,-0.00000502,-0.00000441,-0.00000080,0.00000859,-0.03772124,-0.007 16239,-0.03561376,0.03826423,0.00809670,-0.00001377,0.00001018,-0.0000 0549,-0.00015072,0.00004062,-0.00001409,-0.00001890,0.00000762,0.00002 301,0.00001399,0.00002855,0.00001070,0.00055806,-0.00003092,0.00027750 ,0.00013285,-0.00002505,-0.00001843,0.00273570,0.00014147,0.00053047,0 .00022091,-0.00027921,-0.00013589,0.00047227,0.00011336,0.00012532,-0. 00050392,0.00378230,0.02187355,0.00230932,0.00176845,0.00224513,0.0025 8112,0.00096193,-0.00058675,0.00010318,0.00003040,0.00003094,0.0006808 6,-0.00002776,0.00023736,0.00123445,-0.00056752,0.00083507,-0.00001132 ,-0.00010313,0.00014253,0.00001541,-0.00001065,0.00001488,-0.00001191, -0.00001698,-0.00001465,-0.20304926,-0.03449870,-0.19125025,0.19270168 ,0.02867504,0.16567909\\0.00000307,0.00000500,0.00000702,-0.00001766,0 .00001530,-0.00000692,0.00000996,-0.00001924,0.00000128,0.00000268,0.0 0000116,-0.00000332,0.00005515,0.00004214,-0.00001290,-0.00000868,0.00 000355,-0.00000824,0.00001883,0.00000538,-0.00002309,-0.00000789,0.000 00012,0.00000330,-0.00000767,0.00000398,0.00000831,0.00005037,-0.00000 873,0.00001690,-0.00000943,0.00000828,0.00000181,-0.00001062,-0.000004 57,0.00002377,0.00000116,-0.00000265,-0.00000212,-0.00001138,-0.000001 32,-0.00000461,-0.00000566,-0.00000366,-0.00000468,0.00000733,-0.00005 005,0.00000123,-0.00000383,0.00001240,0.00003480,-0.00002784,-0.000018 85,-0.00001525,-0.00016199,-0.00000659,-0.00011974,0.00012410,0.000018 37,0.00010246\\\@ SCHOPENHAUER'S LAW OF ENTROPY IF YOU PUT A SPOONFUL OF WINE IN A BARREL FULL OF SEWAGE, YOU GET SEWAGE. IF YOU PUT A SPOONFUL OF SEWAGE IN A BARREL FULL OF WINE, YOU GET SEWAGE. Job cpu time: 2 days 18 hours 45 minutes 46.4 seconds. File lengths (MBytes): RWF= 1054 Int= 0 D2E= 0 Chk= 44 Scr= 1 Normal termination of Gaussian 09 at Fri Aug 11 21:53:21 2017.